null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:15 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.ins Phases from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi Native data from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.hkl Listing output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.lst Phases output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phs Poly-Ala trace output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 38188 Reflections read from file ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi 38188 Reflections read from file ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.hkl 38188 Unique data, highest resolution = 1.801 Angstroms Anisotropic scaling: intensities multiplied by -0.000050h^2 +0.000152k^2 -0.000029l^2 +0.000000kl +0.000000hl +0.000000hk 80 Reflections with d > 2.001 and 0 in range 2.001 > d > 1.801 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 42 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.635 ** -f missing ?? ** = 0.220, Contrast = 0.084, Connect. = 0.592 for dens.mod. cycle 1 = 0.230, Contrast = 0.218, Connect. = 0.608 for dens.mod. cycle 2 = 0.244, Contrast = 0.339, Connect. = 0.682 for dens.mod. cycle 3 = 0.258, Contrast = 0.418, Connect. = 0.717 for dens.mod. cycle 4 = 0.272, Contrast = 0.467, Connect. = 0.737 for dens.mod. cycle 5 = 0.278, Contrast = 0.498, Connect. = 0.747 for dens.mod. cycle 6 = 0.286, Contrast = 0.523, Connect. = 0.757 for dens.mod. cycle 7 = 0.295, Contrast = 0.539, Connect. = 0.763 for dens.mod. cycle 8 = 0.299, Contrast = 0.551, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2286 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 482 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.335 1.840 0.805 0.811 1.000 0.700 CB 1.332 B: 9 6.242 1.691 0.540 0.329 0.750 0.625 N 1.363 C: 16 17.804 1.834 0.532 0.855 0.867 0.667 CB 1.394 D: 11 15.468 1.805 0.260 0.920 1.000 0.600 CB 1.514 E: 26 22.129 1.791 0.957 0.542 0.920 0.680 CB 1.318 14 residues pruned to eliminate duplicates F: 13 8.400 1.742 0.517 0.450 0.750 0.583 CB 1.288 G: 12 11.279 1.785 0.556 0.462 0.818 0.636 CB 1.556 H: 11 10.930 1.791 0.775 0.428 0.800 0.500 CB 1.465 I: 10 4.458 1.664 0.110 0.291 0.778 0.556 CB 1.308 10 residues pruned to eliminate duplicates J: 48 33.535 1.890 0.755 0.650 0.936 0.638 CB 1.371 24 residues pruned to eliminate duplicates K: 10 16.130 1.849 0.422 0.910 1.000 0.667 CA 1.450 L: 9 6.719 1.794 0.402 0.461 0.750 0.500 CA 1.311 M: 17 19.620 1.750 0.556 0.914 0.938 0.750 CB 1.359 17 residues pruned to eliminate duplicates N: 17 18.231 1.780 0.265 0.889 1.000 0.812 CB 1.458 17 residues pruned to eliminate duplicates O: 16 23.404 1.969 0.341 0.921 1.000 0.867 CA 1.611 16 residues pruned to eliminate duplicates P: 9 17.663 1.977 0.857 0.626 0.875 0.625 CB 1.725 12 residues pruned to eliminate duplicates Q: 15 21.384 1.994 0.383 0.937 0.929 0.643 CB 1.553 15 residues pruned to eliminate duplicates R: 9 8.466 1.574 0.496 0.781 0.875 0.625 CB 1.134 9 residues pruned to eliminate duplicates S: 17 20.207 1.938 0.217 0.905 0.938 0.750 CA 1.627 17 residues pruned to eliminate duplicates T: 7 10.524 1.879 0.858 0.607 0.833 0.667 CB 1.334 U: 12 19.859 1.777 0.826 0.925 1.000 0.818 CA 1.295 12 residues pruned to eliminate duplicates V: 9 15.708 1.859 0.686 0.878 0.875 0.500 CA 1.469 9 residues pruned to eliminate duplicates W: 19 23.470 1.893 0.795 0.572 1.000 0.889 CA 1.518 19 residues pruned to eliminate duplicates X: 7 2.839 1.581 0.600 0.270 0.667 0.500 CB 0.892 Y: 10 16.796 1.968 0.937 0.566 0.889 0.667 CB 1.550 9 residues pruned to eliminate duplicates Z: 19 23.012 1.815 0.909 0.649 1.000 0.889 CA 1.363 19 residues pruned to eliminate duplicates Z: 19 22.069 1.892 0.626 0.717 0.944 0.556 CB 1.472 8 residues pruned to eliminate duplicates Z: 16 22.102 1.946 0.430 0.917 0.933 0.867 CA 1.550 16 residues pruned to eliminate duplicates Z: 15 22.486 1.986 0.409 0.911 1.000 0.786 CB 1.522 15 residues pruned to eliminate duplicates Z: 17 14.886 1.795 0.634 0.537 0.875 0.562 CA 1.398 18 residues pruned to eliminate duplicates Z: 12 8.736 1.709 0.334 0.456 0.909 0.545 O 1.329 12 residues pruned to eliminate duplicates Z: 27 16.516 1.848 0.589 0.402 0.923 0.577 CA 1.326 Z: 17 24.679 1.829 0.555 0.933 1.000 0.875 CB 1.513 17 residues pruned to eliminate duplicates Z: 19 12.704 1.771 0.500 0.531 0.833 0.556 CA 1.312 19 residues pruned to eliminate duplicates Z: 11 17.039 1.885 0.344 0.886 1.000 0.600 N 1.534 10 residues pruned to eliminate duplicates Z: 11 10.670 1.913 0.543 0.681 0.900 0.700 CB 1.076 Z: 10 10.351 1.653 0.298 0.907 1.000 0.778 CA 1.143 10 residues pruned to eliminate duplicates Z: 16 14.406 1.924 -0.064 0.937 1.000 0.933 CA 1.438 16 residues pruned to eliminate duplicates Z: 7 4.588 1.804 0.187 0.365 1.000 0.833 CA 1.011 Z: 51 33.365 1.850 0.726 0.642 0.940 0.580 CB 1.376 52 residues pruned to eliminate duplicates Z: 8 8.093 1.677 0.867 0.750 0.714 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 14 17.630 1.872 0.258 0.915 1.000 0.846 CB 1.467 14 residues pruned to eliminate duplicates Z: 9 8.217 1.719 0.586 0.520 0.875 0.625 CA 1.194 9 residues pruned to eliminate duplicates Z: 7 10.914 1.793 0.707 0.649 0.833 0.667 O 1.520 Z: 13 5.498 1.754 0.559 0.302 0.667 0.500 CA 1.086 Z: 59 31.274 1.873 0.634 0.553 0.914 0.621 CB 1.393 59 residues pruned to eliminate duplicates Z: 15 23.402 1.905 0.546 0.923 1.000 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 16 18.398 1.970 0.107 0.921 1.000 0.867 CB 1.533 16 residues pruned to eliminate duplicates Z: 11 13.670 1.799 0.783 0.626 0.900 0.700 CB 1.329 Z: 18 6.337 1.601 0.379 0.200 0.765 0.471 CB 1.301 9 residues pruned to eliminate duplicates Z: 17 21.504 1.875 0.550 0.913 0.938 0.875 CB 1.397 17 residues pruned to eliminate duplicates Z: 21 18.504 1.923 0.833 0.529 0.900 0.650 CB 1.268 22 residues pruned to eliminate duplicates Z: 6 8.973 1.954 0.743 0.859 1.000 0.800 CB 0.867 6 residues pruned to eliminate duplicates Z: 11 6.514 1.849 0.411 0.408 0.600 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 37 21.934 1.906 0.531 0.467 0.972 0.583 CB 1.332 21 residues pruned to eliminate duplicates Z: 22 17.588 1.792 0.806 0.465 0.905 0.571 CA 1.358 22 residues pruned to eliminate duplicates Z: 21 16.983 1.771 0.375 0.662 0.950 0.850 CA 1.412 32 residues pruned to eliminate duplicates Z: 11 12.668 1.880 0.580 0.681 0.900 0.900 CA 1.269 Z: 10 14.472 1.864 0.518 0.682 1.000 0.778 CA 1.442 10 residues pruned to eliminate duplicates Z: 10 12.790 1.828 0.325 0.854 1.000 0.889 CB 1.300 10 residues pruned to eliminate duplicates Z: 7 9.549 1.681 0.459 0.829 1.000 0.500 CA 1.195 7 residues pruned to eliminate duplicates Z: 18 18.426 1.890 0.470 0.806 0.882 0.529 CB 1.396 18 residues pruned to eliminate duplicates Z: 30 19.399 1.859 0.524 0.449 0.966 0.552 CB 1.388 28 residues pruned to eliminate duplicates Z: 8 9.851 1.934 1.102 0.570 0.857 0.714 CB 0.999 Z: 13 11.197 1.774 0.070 0.916 1.000 0.917 CA 1.203 12 residues pruned to eliminate duplicates Z: 10 12.819 1.813 0.556 0.695 0.889 0.556 CA 1.425 Z: 10 7.333 1.731 -0.002 0.631 0.889 0.444 CA 1.407 10 residues pruned to eliminate duplicates Z: 6 12.400 1.935 0.593 0.763 1.000 0.800 CB 1.424 7 residues pruned to eliminate duplicates Z: 6 9.162 1.927 0.585 0.830 1.000 0.600 CB 1.008 Z: 9 13.157 1.963 0.876 0.538 0.750 0.750 CB 1.623 Z: 16 18.293 1.806 0.462 0.897 0.867 0.667 CA 1.477 16 residues pruned to eliminate duplicates Z: 17 22.380 1.792 0.524 0.918 1.000 0.812 CA 1.445 17 residues pruned to eliminate duplicates Z: 12 12.938 1.809 0.080 0.920 1.000 0.727 CA 1.406 12 residues pruned to eliminate duplicates Z: 17 20.469 1.800 0.532 0.886 1.000 0.938 CB 1.338 17 residues pruned to eliminate duplicates Z: 8 5.853 1.815 0.561 0.666 0.857 0.714 CB 0.781 5 residues pruned to eliminate duplicates Z: 10 9.024 1.811 0.487 0.559 0.889 0.778 CB 1.186 9 residues pruned to eliminate duplicates Z: 14 11.175 1.829 0.599 0.451 0.846 0.692 CA 1.317 14 residues pruned to eliminate duplicates Z: 9 7.254 1.792 0.682 0.517 0.875 0.750 CB 0.956 8 residues pruned to eliminate duplicates Z: 26 21.907 1.870 0.626 0.621 1.000 0.720 CA 1.285 26 residues pruned to eliminate duplicates Z: 18 21.067 1.722 0.722 0.889 0.941 0.529 CB 1.318 18 residues pruned to eliminate duplicates Z: 17 21.529 1.853 0.386 0.891 0.938 0.625 CA 1.608 17 residues pruned to eliminate duplicates Z: 17 27.072 1.749 1.099 0.953 1.000 0.688 CB 1.269 17 residues pruned to eliminate duplicates Z: 7 7.593 1.637 0.456 0.746 1.000 0.667 CA 1.044 7 residues pruned to eliminate duplicates Z: 17 18.656 1.957 1.049 0.525 0.812 0.625 CA 1.397 17 residues pruned to eliminate duplicates Z: 10 8.750 1.746 0.676 0.418 0.778 0.556 CA 1.396 10 residues pruned to eliminate duplicates Z: 16 23.420 1.981 0.463 0.914 0.933 0.867 CA 1.582 16 residues pruned to eliminate duplicates Z: 8 9.021 1.791 0.351 0.851 1.000 0.857 CA 1.043 8 residues pruned to eliminate duplicates Z: 16 17.788 1.813 0.772 0.889 0.800 0.600 CB 1.287 16 residues pruned to eliminate duplicates Z: 24 23.011 1.798 0.835 0.584 0.957 0.783 CA 1.403 24 residues pruned to eliminate duplicates Z: 14 25.287 2.030 0.530 0.933 1.000 0.692 CB 1.575 14 residues pruned to eliminate duplicates Z: 28 20.010 1.877 0.621 0.574 0.889 0.741 CA 1.325 28 residues pruned to eliminate duplicates Z: 10 10.686 1.821 0.444 0.482 0.889 0.667 CA 1.552 9 residues pruned to eliminate duplicates Z: 15 18.886 1.824 0.406 0.828 1.000 0.714 CA 1.482 15 residues pruned to eliminate duplicates Z: 9 9.993 1.600 0.522 0.834 1.000 0.750 CB 1.087 6 residues pruned to eliminate duplicates Z: 13 9.175 1.626 0.941 0.450 0.833 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 8.786 1.823 0.540 0.365 0.800 0.600 CB 1.430 11 residues pruned to eliminate duplicates Z: 7 2.712 1.434 0.198 0.309 0.833 0.333 CA 0.956 7 residues pruned to eliminate duplicates Z: 26 15.698 1.833 0.485 0.439 0.920 0.560 CB 1.335 26 residues pruned to eliminate duplicates Z: 16 26.506 1.869 0.907 0.926 0.933 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 15 12.782 1.832 0.403 0.647 0.929 0.857 CB 1.247 15 residues pruned to eliminate duplicates Z: 8 7.156 1.833 0.020 0.798 0.857 0.429 CB 1.300 7 residues pruned to eliminate duplicates Z: 13 13.174 1.741 0.265 0.927 1.000 0.833 CA 1.211 13 residues pruned to eliminate duplicates Z: 7 2.739 1.169 0.149 0.568 1.000 0.833 CA 0.779 7 residues pruned to eliminate duplicates Z: 15 23.442 1.867 0.699 0.920 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 21 19.837 1.809 0.495 0.754 0.950 0.550 CB 1.377 19 residues pruned to eliminate duplicates Z: 7 6.737 1.653 0.826 0.798 0.833 0.500 CB 0.842 7 residues pruned to eliminate duplicates Z: 10 11.478 1.767 0.562 0.648 1.000 0.889 CB 1.208 6 residues pruned to eliminate duplicates Z: 9 8.976 1.806 0.567 0.825 1.000 0.625 CB 0.846 10 residues pruned to eliminate duplicates Z: 13 14.727 1.728 0.431 0.895 1.000 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 17 8.894 1.615 0.893 0.362 0.875 0.500 CB 0.964 9 residues pruned to eliminate duplicates Z: 44 25.145 1.858 0.595 0.602 0.860 0.558 CB 1.364 44 residues pruned to eliminate duplicates Z: 79 36.933 1.880 0.675 0.570 0.936 0.615 CB 1.326 79 residues pruned to eliminate duplicates Z: 17 20.371 1.794 0.443 0.905 0.938 0.688 CA 1.493 17 residues pruned to eliminate duplicates Z: 11 13.757 1.774 0.896 0.563 0.900 0.900 CA 1.352 7 residues pruned to eliminate duplicates Z: 8 5.130 1.697 0.015 0.558 1.000 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 12.272 1.761 0.723 0.862 1.000 0.875 CB 1.050 11 residues pruned to eliminate duplicates Z: 10 6.291 1.804 0.556 0.473 0.778 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 20 12.077 1.809 0.485 0.483 0.789 0.421 N 1.329 20 residues pruned to eliminate duplicates Z: 6 7.044 1.690 0.364 0.740 1.000 1.000 CA 1.102 Z: 16 18.307 1.830 0.514 0.732 1.000 0.800 CB 1.385 16 residues pruned to eliminate duplicates Z: 12 8.221 1.680 0.356 0.574 0.909 0.545 CB 1.114 5 residues pruned to eliminate duplicates Z: 14 5.451 1.807 0.406 0.234 0.692 0.308 CA 1.171 14 residues pruned to eliminate duplicates Z: 9 11.506 1.596 0.712 0.715 0.875 0.875 CA 1.400 9 residues pruned to eliminate duplicates Z: 9 10.732 1.903 -0.031 0.906 1.000 0.875 CB 1.464 9 residues pruned to eliminate duplicates Z: 16 21.829 1.901 0.400 0.928 1.000 0.533 CA 1.484 15 residues pruned to eliminate duplicates Z: 7 5.800 1.556 0.380 0.690 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 6.254 1.723 0.210 0.501 1.000 0.714 CA 1.132 8 residues pruned to eliminate duplicates Z: 10 10.909 1.802 0.285 0.624 1.000 0.444 CA 1.397 10 residues pruned to eliminate duplicates Z: 15 10.283 1.623 0.477 0.590 1.000 0.357 CB 1.051 10 residues pruned to eliminate duplicates Z: 8 8.189 1.724 0.495 0.857 0.857 0.714 CA 1.033 8 residues pruned to eliminate duplicates Z: 7 8.267 1.820 0.517 0.848 0.833 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 16 27.147 1.883 0.676 0.941 1.000 0.667 CA 1.540 16 residues pruned to eliminate duplicates Z: 10 7.097 1.633 0.608 0.505 1.000 0.778 CA 0.896 10 residues pruned to eliminate duplicates Z: 50 33.592 1.855 0.798 0.639 0.918 0.653 CA 1.376 50 residues pruned to eliminate duplicates Z: 17 21.415 1.838 0.751 0.907 0.938 0.750 CB 1.260 17 residues pruned to eliminate duplicates Z: 14 10.060 1.876 0.571 0.341 0.769 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 10 6.995 1.627 0.508 0.505 0.667 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 27 17.059 1.882 0.602 0.522 0.808 0.577 CA 1.345 27 residues pruned to eliminate duplicates Z: 45 17.950 1.780 0.563 0.363 0.864 0.477 CB 1.305 83 residues pruned to eliminate duplicates Z: 10 13.367 1.823 0.231 0.905 1.000 1.000 CA 1.413 10 residues pruned to eliminate duplicates Z: 21 21.463 1.871 0.604 0.761 0.950 0.750 CA 1.335 21 residues pruned to eliminate duplicates Z: 7 7.089 1.692 0.539 0.807 0.833 0.833 CB 1.020 Z: 41 34.038 1.921 0.880 0.660 0.925 0.675 CB 1.389 41 residues pruned to eliminate duplicates Z: 18 15.560 1.880 0.579 0.658 0.824 0.471 CA 1.333 18 residues pruned to eliminate duplicates Z: 12 9.016 1.705 0.491 0.678 0.909 0.727 CB 0.999 12 residues pruned to eliminate duplicates Z: 21 9.264 1.790 0.311 0.386 0.800 0.550 CB 1.244 21 residues pruned to eliminate duplicates Z: 6 3.963 1.454 0.342 0.362 1.000 0.600 CB 1.055 Z: 6 6.427 1.644 1.001 0.461 0.800 0.800 N 1.137 Z: 10 16.050 1.885 0.581 0.803 0.889 0.333 CA 1.550 10 residues pruned to eliminate duplicates Z: 11 13.362 1.670 0.450 0.837 0.900 0.800 CA 1.450 11 residues pruned to eliminate duplicates Z: 6 6.822 1.519 0.281 0.796 1.000 1.000 CA 1.210 6 residues pruned to eliminate duplicates Z: 29 23.838 1.876 0.751 0.571 0.893 0.429 CB 1.434 29 residues pruned to eliminate duplicates Z: 55 31.314 1.870 0.534 0.628 0.926 0.759 CB 1.422 49 residues pruned to eliminate duplicates Z: 8 10.398 1.658 0.718 0.550 1.000 0.857 CA 1.314 8 residues pruned to eliminate duplicates Z: 10 8.241 1.849 0.412 0.705 0.889 0.778 CB 0.983 Z: 11 6.797 1.677 0.295 0.426 0.800 0.400 CA 1.336 Z: 10 6.396 1.710 0.346 0.411 0.889 0.556 CA 1.144 10 residues pruned to eliminate duplicates Z: 13 16.421 1.750 0.488 0.886 1.000 0.833 CA 1.313 13 residues pruned to eliminate duplicates Z: 11 9.919 1.818 0.219 0.594 1.000 0.800 CB 1.294 Z: 16 16.803 1.803 0.370 0.917 0.933 0.933 CB 1.328 16 residues pruned to eliminate duplicates Z: 7 2.805 1.571 -0.264 0.565 0.833 0.667 CB 1.115 Z: 11 10.657 1.694 0.445 0.554 1.000 0.700 CB 1.306 11 residues pruned to eliminate duplicates Z: 14 18.140 1.901 0.301 0.914 0.923 0.538 CB 1.559 14 residues pruned to eliminate duplicates 7 1.778 1.538 0.368 0.248 0.500 0.500 CB 0.922 ? Z: 9 3.327 1.635 0.061 0.518 0.875 0.750 CB 0.761 9 residues pruned to eliminate duplicates Z: 6 2.667 1.873 0.323 0.603 0.800 0.800 CB 0.545 6 residues pruned to eliminate duplicates Z: 30 18.999 1.779 0.530 0.625 0.862 0.379 CB 1.337 29 residues pruned to eliminate duplicates Z: 28 16.953 1.845 0.603 0.399 0.852 0.519 CB 1.441 28 residues pruned to eliminate duplicates Z: 19 8.453 1.675 0.546 0.437 0.778 0.389 CB 1.055 9 residues pruned to eliminate duplicates Z: 20 19.235 1.813 0.686 0.675 0.895 0.684 CB 1.373 20 residues pruned to eliminate duplicates Z: 37 19.319 1.871 0.367 0.459 0.944 0.417 CB 1.390 37 residues pruned to eliminate duplicates Z: 9 11.998 1.959 0.749 0.400 1.000 0.750 CB 1.375 11 residues pruned to eliminate duplicates Z: 11 15.784 1.833 0.557 0.897 1.000 0.900 CA 1.252 11 residues pruned to eliminate duplicates Z: 11 12.863 1.811 0.634 0.801 0.800 0.300 CB 1.321 11 residues pruned to eliminate duplicates Z: 8 5.996 1.491 0.569 0.772 0.857 0.571 CA 0.889 8 residues pruned to eliminate duplicates Z: 22 13.894 1.909 0.358 0.440 0.857 0.524 CB 1.452 11 residues pruned to eliminate duplicates Z: 7 7.071 1.746 -0.082 0.793 1.000 0.667 C 1.394 Z: 6 3.625 1.497 0.114 0.617 0.800 0.800 N 1.088 Z: 13 16.723 1.706 0.639 0.888 1.000 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 52 29.251 1.854 0.630 0.612 0.922 0.647 CB 1.322 52 residues pruned to eliminate duplicates Z: 10 11.081 1.709 0.759 0.662 1.000 0.556 CB 1.058 10 residues pruned to eliminate duplicates 6 1.173 1.334 0.105 0.309 0.600 0.600 N 0.733 ? Z: 17 20.440 1.819 0.642 0.876 0.938 0.688 CB 1.326 17 residues pruned to eliminate duplicates Z: 8 8.188 1.582 0.765 0.879 1.000 0.429 CB 0.804 8 residues pruned to eliminate duplicates Z: 27 20.197 1.800 0.377 0.640 0.962 0.654 CB 1.459 27 residues pruned to eliminate duplicates Z: 11 10.753 1.779 0.263 0.659 1.000 0.800 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 3.918 1.460 0.503 0.476 0.800 0.600 O 1.023 3 residues pruned to eliminate duplicates Z: 20 14.804 1.779 0.846 0.354 0.947 0.632 CB 1.278 20 residues pruned to eliminate duplicates Z: 21 15.693 1.802 0.583 0.552 0.900 0.700 CB 1.299 20 residues pruned to eliminate duplicates Z: 10 11.558 1.801 0.473 0.582 1.000 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 10 5.271 1.530 0.106 0.433 0.889 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 11 17.312 1.866 0.495 0.774 1.000 0.900 CA 1.540 11 residues pruned to eliminate duplicates Z: 9 12.488 1.947 0.641 0.649 0.875 0.625 CA 1.375 9 residues pruned to eliminate duplicates Z: 10 5.705 1.788 0.434 0.563 0.778 0.444 CB 0.897 9 residues pruned to eliminate duplicates Z: 7 8.193 1.866 0.478 0.797 0.833 0.667 CA 1.122 7 residues pruned to eliminate duplicates Z: 8 5.096 1.706 0.130 0.498 0.857 0.429 CA 1.168 6 residues pruned to eliminate duplicates Z: 6 14.514 1.796 0.771 0.850 1.000 1.000 CB 1.512 6 residues pruned to eliminate duplicates Z: 20 10.679 1.616 1.037 0.276 0.895 0.579 CB 1.072 25 residues pruned to eliminate duplicates Z: 11 10.905 1.819 0.301 0.683 0.900 0.600 CA 1.369 11 residues pruned to eliminate duplicates Z: 9 8.105 1.645 0.544 0.867 0.875 0.500 CB 0.943 10 residues pruned to eliminate duplicates Z: 18 22.533 1.720 0.686 0.877 1.000 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 9 4.690 1.577 0.098 0.455 1.000 0.625 CA 1.003 9 residues pruned to eliminate duplicates Z: 12 16.443 1.759 0.471 0.866 1.000 0.727 CB 1.404 12 residues pruned to eliminate duplicates Z: 11 10.758 1.870 0.317 0.560 1.000 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 10 14.944 1.870 0.600 0.675 1.000 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 8 9.361 1.888 0.530 0.580 0.857 0.857 CB 1.323 Z: 8 12.756 1.820 0.685 0.871 1.000 0.857 CB 1.147 14 residues pruned to eliminate duplicates Z: 19 8.304 1.671 0.230 0.466 0.889 0.556 CA 1.109 19 residues pruned to eliminate duplicates Z: 48 33.321 1.895 0.707 0.671 0.936 0.702 CB 1.370 48 residues pruned to eliminate duplicates Z: 16 6.383 1.541 0.199 0.346 0.867 0.400 CB 1.217 16 residues pruned to eliminate duplicates Z: 9 19.124 1.950 1.033 0.656 0.875 0.750 CB 1.687 10 residues pruned to eliminate duplicates Z: 10 5.516 1.502 0.133 0.581 1.000 0.667 CB 0.999 10 residues pruned to eliminate duplicates Z: 27 13.011 1.802 0.463 0.382 0.885 0.423 CB 1.240 27 residues pruned to eliminate duplicates Z: 39 19.605 1.817 0.432 0.520 0.921 0.658 CA 1.301 39 residues pruned to eliminate duplicates Z: 15 15.976 1.819 0.809 0.512 1.000 0.643 CB 1.282 12 residues pruned to eliminate duplicates Z: 8 5.248 1.670 -0.030 0.628 0.857 0.857 CA 1.267 8 residues pruned to eliminate duplicates Z: 20 17.949 1.758 0.563 0.645 0.947 0.737 CB 1.381 21 residues pruned to eliminate duplicates Z: 7 5.440 1.809 0.290 0.670 0.833 0.833 CB 0.976 Z: 6 3.741 1.408 0.552 0.846 1.000 0.600 CB 0.569 Z: 19 20.949 1.867 0.619 0.721 1.000 0.889 CA 1.338 19 residues pruned to eliminate duplicates Z: 14 7.390 1.636 0.837 0.451 0.846 0.692 CB 0.848 13 residues pruned to eliminate duplicates Z: 11 9.292 1.624 0.871 0.474 0.800 0.700 CB 1.241 9 residues pruned to eliminate duplicates Z: 9 18.882 1.929 0.927 0.645 0.875 0.875 CB 1.792 9 residues pruned to eliminate duplicates Z: 10 4.708 1.732 0.331 0.407 1.000 0.556 CB 0.750 8 residues pruned to eliminate duplicates Z: 17 13.714 1.687 0.463 0.890 0.875 0.562 CB 1.142 17 residues pruned to eliminate duplicates Z: 11 9.826 1.764 0.258 0.587 0.900 0.800 C 1.431 11 residues pruned to eliminate duplicates Z: 32 30.563 1.806 0.835 0.662 1.000 0.710 CB 1.426 32 residues pruned to eliminate duplicates Z: 7 2.794 1.708 -0.015 0.394 0.833 0.500 CB 0.910 7 residues pruned to eliminate duplicates Z: 23 14.514 1.850 0.278 0.477 0.955 0.500 CA 1.403 23 residues pruned to eliminate duplicates Z: 49 32.313 1.880 0.629 0.659 0.979 0.708 CB 1.342 49 residues pruned to eliminate duplicates Z: 6 5.084 1.757 -0.082 0.580 1.000 1.000 CA 1.306 6 residues pruned to eliminate duplicates Z: 36 22.825 1.834 0.801 0.526 0.857 0.571 CB 1.328 61 residues pruned to eliminate duplicates Z: 31 22.368 1.897 0.704 0.581 0.867 0.733 CB 1.348 46 residues pruned to eliminate duplicates Z: 16 10.091 1.756 0.488 0.530 0.933 0.733 CB 1.037 16 residues pruned to eliminate duplicates Z: 15 8.348 1.777 0.221 0.439 0.929 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 9 4.250 1.681 0.362 0.396 0.750 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 31 16.098 1.839 0.345 0.437 0.900 0.600 CB 1.409 31 residues pruned to eliminate duplicates Z: 18 8.629 1.807 0.242 0.394 0.765 0.412 CB 1.364 18 residues pruned to eliminate duplicates Z: 7 12.200 1.780 0.789 0.876 1.000 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 7.203 1.649 0.333 0.539 1.000 0.800 CB 1.410 6 residues pruned to eliminate duplicates Z: 16 10.256 1.749 0.490 0.462 0.867 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 10 11.504 1.825 0.590 0.633 1.000 0.667 CB 1.166 9 residues pruned to eliminate duplicates Z: 8 5.181 1.762 0.235 0.212 0.857 0.571 CA 1.475 8 residues pruned to eliminate duplicates Z: 17 8.998 1.780 0.335 0.403 0.875 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 9 8.400 1.828 0.443 0.578 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 10 7.293 1.674 0.322 0.505 0.889 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 15 6.969 1.603 0.583 0.326 0.786 0.429 CB 1.131 15 residues pruned to eliminate duplicates Z: 14 13.122 1.837 0.621 0.502 0.923 0.923 CB 1.321 14 residues pruned to eliminate duplicates Z: 8 6.858 1.539 0.879 0.445 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 5.393 1.491 0.180 0.639 1.000 0.800 CA 1.204 6 residues pruned to eliminate duplicates Z: 18 7.501 1.719 0.136 0.341 0.941 0.529 CB 1.176 24 residues pruned to eliminate duplicates Z: 29 14.201 1.838 0.387 0.416 0.857 0.643 CB 1.341 29 residues pruned to eliminate duplicates Z: 9 6.552 1.627 0.371 0.918 0.875 0.875 CB 0.837 9 residues pruned to eliminate duplicates Z: 49 31.962 1.897 0.650 0.633 0.958 0.729 CB 1.358 49 residues pruned to eliminate duplicates Z: 11 5.839 1.582 0.207 0.449 0.900 0.300 CB 1.133 11 residues pruned to eliminate duplicates Z: 8 4.073 1.521 0.405 0.522 1.000 0.429 CB 0.705 Z: 10 5.795 1.581 0.288 0.461 0.778 0.444 CA 1.269 10 residues pruned to eliminate duplicates Z: 16 18.621 1.794 0.507 0.916 0.933 0.667 CB 1.346 16 residues pruned to eliminate duplicates Z: 7 8.082 1.780 0.502 0.878 1.000 0.833 CB 0.895 7 residues pruned to eliminate duplicates Z: 10 8.471 1.739 0.186 0.633 1.000 0.889 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 4.307 1.480 0.058 0.446 1.000 0.400 CB 0.920 9 residues pruned to eliminate duplicates Z: 11 15.744 1.778 1.081 0.501 0.900 0.800 CB 1.494 11 residues pruned to eliminate duplicates Z: 7 6.911 1.547 0.501 0.648 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 18 14.715 1.877 0.476 0.543 0.882 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 8 3.373 1.434 0.292 0.361 0.857 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 6 4.332 1.242 0.834 0.668 0.800 0.600 CB 0.911 7 residues pruned to eliminate duplicates Z: 6 3.367 1.526 -0.098 0.693 1.000 0.600 CB 0.917 Z: 37 23.057 1.896 0.545 0.517 0.944 0.611 CB 1.367 37 residues pruned to eliminate duplicates Z: 6 4.744 1.636 0.502 0.323 0.800 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 8 9.387 1.713 0.824 0.763 0.857 0.857 CB 1.049 8 residues pruned to eliminate duplicates Z: 11 5.818 1.777 0.585 0.486 0.800 0.700 CB 0.828 11 residues pruned to eliminate duplicates Z: 17 13.577 1.794 0.737 0.348 0.938 0.625 CA 1.371 17 residues pruned to eliminate duplicates Z: 10 12.440 1.660 0.871 0.746 1.000 0.667 CA 1.071 7 residues pruned to eliminate duplicates Z: 24 16.383 1.840 0.529 0.542 0.826 0.522 CA 1.410 24 residues pruned to eliminate duplicates Z: 16 6.263 1.490 0.374 0.340 0.867 0.533 CA 1.085 16 residues pruned to eliminate duplicates 8 1.909 1.344 0.001 0.306 0.714 0.429 CA 0.932 ? 8 1.841 1.228 0.131 0.173 0.714 0.714 CA 1.042 ? Z: 11 13.266 1.940 0.667 0.543 1.000 0.800 CA 1.244 11 residues pruned to eliminate duplicates Z: 12 12.501 1.746 0.641 0.569 0.909 0.727 CB 1.354 13 residues pruned to eliminate duplicates Z: 7 2.649 1.143 0.402 0.384 0.833 0.500 O 0.916 Z: 12 5.758 1.598 0.159 0.377 0.909 0.364 CB 1.176 6 1.658 1.442 0.234 0.489 0.600 0.400 C 0.702 ? Z: 45 33.716 1.887 0.823 0.644 0.932 0.659 CB 1.386 45 residues pruned to eliminate duplicates Z: 12 7.187 1.652 0.040 0.577 0.909 0.727 CA 1.288 12 residues pruned to eliminate duplicates 6 1.563 1.309 0.354 0.444 0.600 0.600 CB 0.697 ? 7 1.500 1.258 0.062 0.083 0.833 0.333 N 0.943 ? Z: 17 11.476 1.780 0.613 0.616 0.812 0.750 CB 1.102 17 residues pruned to eliminate duplicates Z: 73 31.038 1.820 0.679 0.553 0.875 0.597 CB 1.299 73 residues pruned to eliminate duplicates Z: 6 7.199 1.462 0.788 0.748 0.800 0.800 CA 1.234 6 residues pruned to eliminate duplicates Z: 9 3.157 1.649 0.269 0.143 0.875 0.250 CB 0.948 9 residues pruned to eliminate duplicates Z: 9 8.564 1.752 0.558 0.553 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 20 14.582 1.879 0.742 0.403 0.789 0.579 CB 1.434 20 residues pruned to eliminate duplicates Z: 32 14.479 1.725 0.709 0.413 0.903 0.613 CB 1.069 40 residues pruned to eliminate duplicates Z: 28 16.485 1.818 0.459 0.443 0.926 0.593 CB 1.370 28 residues pruned to eliminate duplicates Z: 9 8.734 1.833 0.254 0.510 1.000 0.875 CA 1.330 9 residues pruned to eliminate duplicates Z: 9 10.704 1.841 0.273 0.733 1.000 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 3.904 1.608 0.271 0.380 0.667 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 6 5.138 2.041 0.389 0.817 1.000 1.000 CB 0.615 6 residues pruned to eliminate duplicates Z: 9 2.123 1.633 0.033 0.272 0.625 0.500 CB 0.923 Z: 17 14.982 1.978 0.597 0.430 0.812 0.625 N 1.570 Z: 6 3.542 1.304 0.617 0.290 1.000 0.800 N 0.950 6 residues pruned to eliminate duplicates Z: 8 4.278 1.605 0.454 0.328 0.714 0.429 CB 1.172 8 residues pruned to eliminate duplicates Z: 14 7.621 1.651 0.121 0.483 0.923 0.538 CB 1.259 12 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 14 B: 18 C: 20 D: 16 E: 111 F: 77 G: 16 H: 16 I: 21 CC for partial structure against native data = 32.60 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.403, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.466, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1979 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 452 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 100 59.780 2.223 0.686 0.542 0.929 0.687 CB 1.655 B: 104 57.088 2.156 0.681 0.589 0.951 0.621 CB 1.497 108 residues pruned to eliminate duplicates C: 11 17.804 2.096 0.911 0.513 0.900 0.800 CB 1.542 D: 18 25.349 2.120 0.476 0.856 0.882 0.706 CA 1.642 E: 15 42.068 2.310 0.938 0.956 1.000 0.643 CB 1.724 18 residues pruned to eliminate duplicates F: 22 24.604 2.015 0.841 0.556 0.905 0.714 CA 1.515 22 residues pruned to eliminate duplicates G: 11 11.029 2.010 0.570 0.444 0.800 0.600 CA 1.464 11 residues pruned to eliminate duplicates H: 16 36.871 2.273 0.786 0.914 0.933 0.400 CB 1.777 16 residues pruned to eliminate duplicates I: 16 24.232 2.239 0.261 0.915 0.933 0.867 CA 1.678 16 residues pruned to eliminate duplicates J: 13 22.959 1.935 0.777 0.857 0.917 0.917 CB 1.550 13 residues pruned to eliminate duplicates K: 17 26.117 2.210 0.309 0.921 0.938 0.812 CA 1.695 17 residues pruned to eliminate duplicates L: 11 13.681 2.088 0.616 0.523 0.800 0.600 CB 1.566 11 residues pruned to eliminate duplicates M: 16 37.568 2.307 0.770 0.926 0.933 0.467 CB 1.785 15 residues pruned to eliminate duplicates N: 18 17.571 2.050 0.469 0.595 1.000 0.588 CB 1.292 O: 19 16.569 2.139 0.463 0.432 0.889 0.722 CB 1.506 9 residues pruned to eliminate duplicates P: 17 27.574 2.202 0.520 0.855 0.938 0.625 CB 1.622 17 residues pruned to eliminate duplicates Q: 17 23.696 2.014 0.327 0.933 0.938 0.812 CA 1.649 17 residues pruned to eliminate duplicates R: 11 19.459 2.150 0.983 0.514 1.000 0.700 CB 1.424 S: 11 19.124 2.175 0.771 0.474 1.000 0.600 CB 1.612 11 residues pruned to eliminate duplicates T: 17 38.117 2.239 0.820 0.905 0.938 0.562 CB 1.775 17 residues pruned to eliminate duplicates U: 19 23.328 2.030 0.629 0.605 0.944 0.778 CB 1.593 19 residues pruned to eliminate duplicates V: 12 17.233 2.007 0.191 0.899 1.000 0.545 CA 1.554 3 residues pruned to eliminate duplicates W: 24 26.106 2.074 0.402 0.685 1.000 0.696 CB 1.581 24 residues pruned to eliminate duplicates X: 10 20.016 2.078 0.768 0.753 1.000 0.667 CA 1.450 Y: 7 14.256 2.225 0.427 0.826 0.833 0.667 CA 1.659 7 residues pruned to eliminate duplicates Z: 18 27.864 2.102 0.672 0.901 0.882 0.529 CA 1.556 17 residues pruned to eliminate duplicates Z: 18 20.878 1.988 0.320 0.823 1.000 0.765 CB 1.459 18 residues pruned to eliminate duplicates Z: 31 34.131 2.203 0.667 0.565 0.900 0.633 CA 1.771 31 residues pruned to eliminate duplicates Z: 79 37.687 2.107 0.457 0.553 0.897 0.654 CB 1.472 51 residues pruned to eliminate duplicates Z: 10 18.364 2.035 0.782 0.826 1.000 0.667 CA 1.273 10 residues pruned to eliminate duplicates Z: 12 17.690 1.938 0.561 0.880 0.909 0.455 CA 1.406 13 residues pruned to eliminate duplicates Z: 104 60.355 2.168 0.746 0.597 0.922 0.563 CB 1.553 104 residues pruned to eliminate duplicates Z: 15 16.790 1.955 0.631 0.641 0.929 0.643 CB 1.328 16 residues pruned to eliminate duplicates Z: 11 16.329 2.044 0.271 0.814 0.900 0.600 CA 1.681 11 residues pruned to eliminate duplicates Z: 18 25.194 1.960 0.450 0.869 1.000 0.471 CA 1.570 18 residues pruned to eliminate duplicates Z: 18 28.987 2.061 0.553 0.825 1.000 0.647 CA 1.657 18 residues pruned to eliminate duplicates Z: 130 54.721 2.153 0.554 0.528 0.922 0.605 CB 1.519 104 residues pruned to eliminate duplicates Z: 7 8.204 1.612 0.299 0.777 1.000 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 7 11.465 1.941 0.770 0.689 1.000 0.667 CA 1.146 7 residues pruned to eliminate duplicates Z: 17 32.629 2.253 0.689 0.875 0.938 0.625 CB 1.663 17 residues pruned to eliminate duplicates Z: 17 35.167 2.251 0.776 0.896 0.875 0.750 CB 1.801 17 residues pruned to eliminate duplicates Z: 20 17.819 1.928 0.516 0.524 0.895 0.368 CB 1.527 40 residues pruned to eliminate duplicates Z: 112 59.414 2.178 0.659 0.548 0.946 0.685 CB 1.574 95 residues pruned to eliminate duplicates Z: 13 12.199 1.879 0.448 0.500 1.000 0.500 CB 1.295 Z: 15 11.434 1.792 0.719 0.496 0.786 0.500 CB 1.268 13 residues pruned to eliminate duplicates Z: 69 47.386 2.099 0.680 0.614 0.912 0.544 CB 1.605 69 residues pruned to eliminate duplicates Z: 18 34.092 2.171 0.971 0.600 1.000 0.706 CB 1.757 Z: 15 38.117 2.310 0.742 0.946 1.000 0.786 CA 1.752 15 residues pruned to eliminate duplicates Z: 26 22.836 2.023 0.589 0.553 0.920 0.520 CB 1.467 26 residues pruned to eliminate duplicates Z: 12 20.442 2.010 0.515 0.915 0.909 0.636 CA 1.574 12 residues pruned to eliminate duplicates Z: 85 53.343 2.230 0.593 0.563 0.917 0.655 CB 1.682 85 residues pruned to eliminate duplicates Z: 6 9.782 1.986 0.421 0.752 1.000 0.800 CA 1.238 6 residues pruned to eliminate duplicates Z: 12 27.982 2.105 0.752 0.920 1.000 0.727 CB 1.611 12 residues pruned to eliminate duplicates Z: 12 14.292 2.003 0.125 0.910 0.909 0.818 CA 1.491 12 residues pruned to eliminate duplicates Z: 50 46.461 2.182 0.748 0.642 0.918 0.551 CA 1.659 50 residues pruned to eliminate duplicates Z: 16 26.277 2.052 0.894 0.919 0.867 0.467 CB 1.420 16 residues pruned to eliminate duplicates Z: 21 16.850 1.849 0.477 0.526 0.900 0.700 CA 1.494 12 residues pruned to eliminate duplicates Z: 50 49.265 2.203 0.728 0.657 0.959 0.571 CB 1.666 50 residues pruned to eliminate duplicates Z: 105 53.287 2.191 0.575 0.556 0.913 0.683 CB 1.570 105 residues pruned to eliminate duplicates Z: 9 14.413 1.808 0.504 0.871 1.000 0.875 CB 1.366 8 residues pruned to eliminate duplicates Z: 10 11.996 2.094 0.211 0.636 0.889 0.667 CA 1.562 10 residues pruned to eliminate duplicates Z: 21 15.910 1.955 0.459 0.618 0.900 0.600 CB 1.239 21 residues pruned to eliminate duplicates Z: 18 32.197 2.028 0.693 0.882 0.941 0.588 CA 1.748 18 residues pruned to eliminate duplicates Z: 10 11.536 2.024 0.193 0.810 1.000 0.667 CA 1.216 10 residues pruned to eliminate duplicates Z: 10 13.728 2.086 0.298 0.679 1.000 0.889 CB 1.433 10 residues pruned to eliminate duplicates Z: 48 31.991 2.127 0.560 0.511 0.936 0.660 CB 1.486 48 residues pruned to eliminate duplicates Z: 49 48.154 2.218 0.733 0.665 0.938 0.625 CB 1.655 49 residues pruned to eliminate duplicates Z: 13 17.308 1.911 0.479 0.873 0.917 0.500 CA 1.405 13 residues pruned to eliminate duplicates Z: 7 13.546 1.875 0.463 0.833 1.000 0.833 CA 1.512 7 residues pruned to eliminate duplicates Z: 9 17.757 2.140 0.707 0.765 1.000 0.625 CA 1.359 9 residues pruned to eliminate duplicates Z: 12 7.511 1.881 0.472 0.232 0.727 0.455 CB 1.537 Z: 8 6.635 2.028 0.468 0.626 0.571 0.429 CA 1.308 8 residues pruned to eliminate duplicates Z: 17 31.314 2.203 0.792 0.924 0.812 0.438 CA 1.714 17 residues pruned to eliminate duplicates Z: 106 49.325 2.140 0.603 0.557 0.886 0.648 CB 1.499 106 residues pruned to eliminate duplicates Z: 59 52.342 2.232 0.652 0.659 0.966 0.672 CB 1.666 78 residues pruned to eliminate duplicates Z: 13 23.551 2.192 0.740 0.722 0.833 0.667 CA 1.750 13 residues pruned to eliminate duplicates Z: 13 7.507 1.694 0.450 0.359 0.833 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 14 12.902 2.098 0.326 0.481 0.923 0.462 CB 1.420 14 residues pruned to eliminate duplicates Z: 13 25.816 1.990 0.794 0.907 1.000 0.667 CB 1.483 13 residues pruned to eliminate duplicates Z: 23 15.849 1.978 0.464 0.430 0.909 0.500 CB 1.380 12 residues pruned to eliminate duplicates Z: 53 44.159 2.127 0.750 0.611 0.904 0.615 CB 1.639 53 residues pruned to eliminate duplicates Z: 12 25.622 2.056 0.668 0.921 1.000 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 14 13.769 2.039 0.614 0.426 0.846 0.615 CB 1.481 Z: 13 25.826 1.991 0.855 0.928 0.917 0.667 CB 1.542 13 residues pruned to eliminate duplicates Z: 13 15.802 2.050 0.545 0.497 1.000 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 7 16.309 2.305 0.541 0.850 0.833 0.667 CB 1.666 7 residues pruned to eliminate duplicates Z: 24 21.200 2.034 0.471 0.596 0.870 0.522 CB 1.551 24 residues pruned to eliminate duplicates Z: 19 28.606 1.960 0.840 0.865 0.889 0.556 CA 1.541 19 residues pruned to eliminate duplicates Z: 17 28.760 2.139 0.809 0.672 0.938 0.875 CB 1.690 17 residues pruned to eliminate duplicates Z: 17 36.333 2.074 0.816 0.897 1.000 0.500 CB 1.726 17 residues pruned to eliminate duplicates Z: 30 24.314 2.163 0.530 0.371 0.931 0.552 CB 1.683 30 residues pruned to eliminate duplicates Z: 8 12.772 1.796 0.475 0.658 1.000 0.571 CB 1.573 8 residues pruned to eliminate duplicates Z: 80 41.357 2.152 0.557 0.527 0.911 0.633 CB 1.484 80 residues pruned to eliminate duplicates Z: 13 26.575 1.996 0.955 0.848 0.917 0.833 CB 1.591 13 residues pruned to eliminate duplicates Z: 51 47.485 2.164 0.672 0.665 0.960 0.640 CB 1.660 51 residues pruned to eliminate duplicates Z: 61 37.368 2.150 0.439 0.582 0.900 0.633 CA 1.601 61 residues pruned to eliminate duplicates Z: 12 25.627 2.101 0.779 0.873 1.000 0.909 CB 1.506 12 residues pruned to eliminate duplicates Z: 31 31.502 2.167 0.591 0.564 0.933 0.700 CA 1.679 31 residues pruned to eliminate duplicates Z: 10 19.745 2.119 0.295 0.882 1.000 1.000 CA 1.734 10 residues pruned to eliminate duplicates Z: 8 11.752 2.073 0.282 0.862 0.857 0.571 CA 1.431 8 residues pruned to eliminate duplicates Z: 13 22.589 1.965 0.686 0.885 0.917 0.750 CB 1.550 14 residues pruned to eliminate duplicates Z: 10 14.170 1.866 0.611 0.902 1.000 0.889 CB 1.121 10 residues pruned to eliminate duplicates Z: 10 4.518 1.906 0.364 0.238 0.778 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 12 12.980 1.812 0.733 0.672 0.818 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 17 15.852 2.210 0.743 0.351 0.812 0.562 CB 1.489 17 residues pruned to eliminate duplicates Z: 21 8.848 1.628 0.557 0.413 0.800 0.600 CB 1.069 21 residues pruned to eliminate duplicates Z: 12 23.050 2.231 0.614 0.652 1.000 0.727 CA 1.675 12 residues pruned to eliminate duplicates Z: 22 9.865 1.848 0.466 0.385 0.810 0.333 CB 1.109 Z: 14 16.298 2.078 0.609 0.535 0.846 0.615 CA 1.543 14 residues pruned to eliminate duplicates Z: 17 24.242 2.182 0.395 0.881 0.875 0.812 CA 1.647 17 residues pruned to eliminate duplicates Z: 22 17.105 2.024 0.683 0.401 0.857 0.524 CB 1.419 22 residues pruned to eliminate duplicates Z: 62 31.133 2.062 0.449 0.577 0.869 0.607 CB 1.426 35 residues pruned to eliminate duplicates Z: 6 16.319 2.271 0.471 0.775 1.000 1.000 CB 1.713 6 residues pruned to eliminate duplicates Z: 11 15.004 2.097 0.579 0.525 0.900 0.700 CB 1.554 11 residues pruned to eliminate duplicates Z: 57 47.704 2.198 0.652 0.636 0.929 0.536 CB 1.665 57 residues pruned to eliminate duplicates Z: 20 17.838 1.996 0.694 0.461 0.947 0.579 CB 1.329 20 residues pruned to eliminate duplicates Z: 10 10.250 1.832 0.620 0.869 1.000 0.778 CB 0.841 10 residues pruned to eliminate duplicates Z: 18 25.892 2.231 0.410 0.795 0.882 0.471 CB 1.747 18 residues pruned to eliminate duplicates Z: 41 28.703 2.077 0.570 0.526 0.950 0.725 CB 1.428 41 residues pruned to eliminate duplicates Z: 50 50.936 2.207 0.776 0.646 0.939 0.592 CB 1.725 50 residues pruned to eliminate duplicates Z: 17 24.720 2.006 0.380 0.882 1.000 0.750 CB 1.616 17 residues pruned to eliminate duplicates Z: 33 22.377 2.040 0.380 0.459 0.906 0.438 CB 1.616 33 residues pruned to eliminate duplicates Z: 12 16.064 1.838 0.669 0.802 1.000 0.818 CA 1.213 10 residues pruned to eliminate duplicates Z: 82 43.979 2.117 0.614 0.527 0.951 0.654 CB 1.466 82 residues pruned to eliminate duplicates Z: 17 28.692 2.011 0.893 0.881 0.938 0.438 CB 1.456 17 residues pruned to eliminate duplicates Z: 49 44.904 2.218 0.661 0.635 0.938 0.521 CB 1.653 49 residues pruned to eliminate duplicates Z: 9 15.686 2.001 0.397 0.893 1.000 1.000 CB 1.424 9 residues pruned to eliminate duplicates Z: 18 10.857 1.993 0.333 0.301 0.941 0.353 CB 1.314 18 residues pruned to eliminate duplicates Z: 96 56.649 2.191 0.633 0.573 0.926 0.642 CB 1.633 96 residues pruned to eliminate duplicates Z: 12 20.327 2.002 0.634 0.673 1.000 0.818 CA 1.597 13 residues pruned to eliminate duplicates Z: 112 58.936 2.165 0.662 0.570 0.928 0.694 CB 1.566 112 residues pruned to eliminate duplicates Z: 9 13.438 1.882 0.590 0.740 1.000 0.625 CA 1.281 9 residues pruned to eliminate duplicates Z: 17 32.372 2.009 1.052 0.926 0.875 0.625 CB 1.574 17 residues pruned to eliminate duplicates Z: 7 10.083 1.817 0.446 0.750 1.000 1.000 CA 1.253 7 residues pruned to eliminate duplicates Z: 16 21.595 2.020 0.308 0.881 0.933 0.733 CB 1.638 16 residues pruned to eliminate duplicates Z: 12 19.931 2.090 0.469 0.930 1.000 0.818 CB 1.368 12 residues pruned to eliminate duplicates Z: 19 16.318 1.974 0.630 0.641 1.000 0.556 CB 1.048 34 residues pruned to eliminate duplicates Z: 16 23.355 2.062 0.340 0.934 0.933 0.733 CA 1.630 16 residues pruned to eliminate duplicates Z: 10 6.846 1.754 0.414 0.679 0.889 0.778 CB 0.878 7 residues pruned to eliminate duplicates Z: 18 19.809 2.031 0.720 0.514 0.882 0.647 CA 1.536 18 residues pruned to eliminate duplicates Z: 52 46.670 2.220 0.641 0.637 0.922 0.784 CB 1.712 52 residues pruned to eliminate duplicates Z: 52 48.153 2.193 0.715 0.623 0.922 0.725 CA 1.732 52 residues pruned to eliminate duplicates Z: 8 15.661 2.148 0.691 0.805 0.857 0.571 CA 1.457 8 residues pruned to eliminate duplicates Z: 27 21.527 2.175 0.594 0.409 0.846 0.500 CB 1.583 27 residues pruned to eliminate duplicates Z: 7 10.234 1.819 0.422 0.584 1.000 0.833 CB 1.489 Z: 76 51.238 2.161 0.633 0.587 0.933 0.667 CB 1.654 76 residues pruned to eliminate duplicates Z: 19 14.356 2.067 0.327 0.599 0.889 0.611 CB 1.263 19 residues pruned to eliminate duplicates Z: 17 27.610 1.993 0.595 0.907 1.000 0.750 CA 1.542 17 residues pruned to eliminate duplicates Z: 14 9.207 1.852 0.143 0.417 0.923 0.769 N 1.426 7 residues pruned to eliminate duplicates Z: 38 27.889 2.055 0.402 0.653 0.892 0.649 CB 1.547 38 residues pruned to eliminate duplicates Z: 21 34.912 2.081 0.922 0.717 1.000 0.750 CB 1.604 18 residues pruned to eliminate duplicates Z: 6 5.713 1.784 0.291 0.655 1.000 0.600 CB 0.961 Z: 19 10.720 1.859 0.646 0.261 0.778 0.389 CB 1.395 19 residues pruned to eliminate duplicates Z: 24 15.304 1.883 0.227 0.478 0.957 0.565 CB 1.476 22 residues pruned to eliminate duplicates Z: 10 7.684 1.825 0.164 0.759 0.889 0.556 CA 1.078 10 residues pruned to eliminate duplicates Z: 10 13.690 1.845 0.475 0.888 1.000 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 20 29.402 2.143 0.602 0.675 1.000 0.789 CB 1.672 20 residues pruned to eliminate duplicates Z: 45 30.086 2.146 0.511 0.477 0.977 0.591 CB 1.465 45 residues pruned to eliminate duplicates Z: 50 47.989 2.192 0.716 0.664 0.939 0.735 CB 1.669 50 residues pruned to eliminate duplicates Z: 16 39.212 2.268 1.009 0.937 0.933 0.600 CB 1.656 16 residues pruned to eliminate duplicates Z: 56 37.524 2.175 0.681 0.517 0.909 0.636 CB 1.497 56 residues pruned to eliminate duplicates Z: 19 13.846 1.982 0.434 0.585 0.889 0.611 CB 1.190 19 residues pruned to eliminate duplicates Z: 23 19.883 1.923 0.603 0.547 0.864 0.364 CB 1.521 23 residues pruned to eliminate duplicates Z: 52 55.765 2.201 0.766 0.691 0.980 0.608 CB 1.720 52 residues pruned to eliminate duplicates Z: 9 21.736 1.989 1.217 0.727 1.000 0.875 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 14.541 2.243 0.545 0.797 0.857 0.571 CA 1.427 8 residues pruned to eliminate duplicates Z: 107 54.453 2.175 0.601 0.567 0.906 0.670 CB 1.571 107 residues pruned to eliminate duplicates Z: 11 10.205 1.796 0.773 0.554 0.800 0.700 N 1.201 Z: 9 14.269 2.034 0.402 0.903 1.000 1.000 CB 1.261 9 residues pruned to eliminate duplicates Z: 35 29.474 2.125 0.438 0.648 0.882 0.676 CB 1.633 35 residues pruned to eliminate duplicates Z: 16 34.301 2.127 0.772 0.949 1.000 0.800 CB 1.622 16 residues pruned to eliminate duplicates Z: 78 46.166 2.170 0.517 0.575 0.961 0.753 CB 1.547 78 residues pruned to eliminate duplicates Z: 112 55.835 2.171 0.589 0.569 0.910 0.667 CB 1.579 112 residues pruned to eliminate duplicates Z: 13 11.069 1.851 0.818 0.610 0.917 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 22 16.069 1.962 0.483 0.459 0.905 0.810 CB 1.388 28 residues pruned to eliminate duplicates Z: 11 16.341 1.946 0.584 0.704 1.000 1.000 CB 1.392 11 residues pruned to eliminate duplicates Z: 16 22.212 2.038 0.595 0.901 0.867 0.400 CB 1.454 16 residues pruned to eliminate duplicates Z: 61 35.435 2.119 0.693 0.474 0.883 0.650 CB 1.482 61 residues pruned to eliminate duplicates Z: 14 23.410 1.884 0.935 0.887 0.923 0.615 CB 1.391 13 residues pruned to eliminate duplicates Z: 7 15.009 2.317 0.274 0.826 1.000 0.500 CA 1.565 7 residues pruned to eliminate duplicates Z: 7 12.407 1.983 0.642 0.639 0.833 0.833 O 1.639 7 residues pruned to eliminate duplicates Z: 13 7.093 1.660 0.074 0.644 0.750 0.417 N 1.338 Z: 7 5.233 1.722 0.656 0.626 0.833 0.667 CB 0.799 7 residues pruned to eliminate duplicates Z: 16 15.944 1.991 0.668 0.495 0.867 0.467 CA 1.438 18 residues pruned to eliminate duplicates Z: 19 18.877 2.020 0.404 0.664 1.000 0.778 CB 1.347 18 residues pruned to eliminate duplicates Z: 12 27.740 2.175 0.741 0.808 1.000 0.727 CB 1.688 12 residues pruned to eliminate duplicates Z: 9 3.885 1.590 0.044 0.303 0.875 0.500 CB 1.177 Z: 12 13.040 1.825 0.683 0.699 0.818 0.182 CB 1.305 12 residues pruned to eliminate duplicates Z: 11 13.842 2.007 0.426 0.586 1.000 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 31 25.953 2.023 0.599 0.595 0.900 0.600 CB 1.487 31 residues pruned to eliminate duplicates Z: 56 41.594 2.182 0.753 0.542 0.945 0.673 CB 1.488 56 residues pruned to eliminate duplicates Z: 15 13.586 1.882 0.363 0.667 0.857 0.643 CA 1.416 15 residues pruned to eliminate duplicates Z: 17 10.364 1.833 0.516 0.462 0.875 0.438 CB 1.108 17 residues pruned to eliminate duplicates Z: 14 8.163 1.835 -0.011 0.603 0.846 0.538 CB 1.336 10 residues pruned to eliminate duplicates Z: 77 39.221 2.095 0.456 0.542 0.961 0.605 CB 1.474 77 residues pruned to eliminate duplicates Z: 13 12.945 1.810 0.614 0.522 0.917 0.500 CA 1.366 13 residues pruned to eliminate duplicates Z: 8 3.762 1.638 0.182 0.433 0.857 0.286 CB 0.919 8 residues pruned to eliminate duplicates Z: 77 48.780 2.152 0.689 0.555 0.947 0.553 CB 1.541 78 residues pruned to eliminate duplicates Z: 8 5.433 1.437 0.107 0.790 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 11.155 1.923 0.044 0.883 1.000 0.875 CA 1.420 9 residues pruned to eliminate duplicates Z: 44 30.965 2.147 0.733 0.467 0.884 0.535 CB 1.486 44 residues pruned to eliminate duplicates Z: 47 28.808 2.097 0.493 0.515 0.935 0.587 CB 1.430 47 residues pruned to eliminate duplicates Z: 10 11.165 1.928 0.212 0.824 1.000 0.667 CA 1.203 10 residues pruned to eliminate duplicates Z: 38 28.773 2.014 0.546 0.654 0.892 0.649 CB 1.476 38 residues pruned to eliminate duplicates Z: 41 31.166 2.160 0.699 0.455 0.925 0.475 CB 1.521 41 residues pruned to eliminate duplicates Z: 47 32.233 2.172 0.452 0.523 0.891 0.543 CA 1.653 47 residues pruned to eliminate duplicates Z: 10 13.175 1.876 0.547 0.921 1.000 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 10 9.448 1.888 0.386 0.553 1.000 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 7 5.522 1.632 0.413 0.698 0.833 0.833 CB 0.980 7 residues pruned to eliminate duplicates Z: 105 59.051 2.176 0.710 0.579 0.923 0.635 CB 1.563 105 residues pruned to eliminate duplicates Z: 20 13.450 1.932 0.415 0.569 0.842 0.474 CB 1.253 20 residues pruned to eliminate duplicates Z: 11 17.658 1.959 0.611 0.781 1.000 0.900 CA 1.381 11 residues pruned to eliminate duplicates Z: 6 4.503 1.525 0.669 0.402 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 11 18.658 2.010 0.707 0.765 1.000 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 50 24.050 2.093 0.515 0.469 0.816 0.551 CB 1.370 50 residues pruned to eliminate duplicates Z: 11 13.435 2.049 0.680 0.504 0.800 0.700 CA 1.536 11 residues pruned to eliminate duplicates Z: 7 6.530 1.800 0.243 0.665 1.000 0.833 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 7.619 1.704 0.405 0.748 0.857 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 4.743 1.740 0.153 0.506 0.778 0.667 CB 1.007 Z: 17 16.777 2.177 0.531 0.431 0.875 0.750 CB 1.544 17 residues pruned to eliminate duplicates Z: 15 36.129 2.261 0.880 0.912 0.929 0.286 CB 1.733 15 residues pruned to eliminate duplicates Z: 12 17.726 2.032 0.301 0.909 0.909 0.818 CA 1.578 12 residues pruned to eliminate duplicates Z: 20 18.566 1.808 0.468 0.531 1.000 0.684 CB 1.557 24 residues pruned to eliminate duplicates Z: 10 14.432 1.954 0.463 0.723 1.000 1.000 CB 1.376 10 residues pruned to eliminate duplicates Z: 59 33.467 2.081 0.641 0.482 0.897 0.621 CB 1.462 59 residues pruned to eliminate duplicates Z: 10 13.073 1.878 0.553 0.535 1.000 0.889 CB 1.444 11 residues pruned to eliminate duplicates Z: 9 4.140 1.811 0.099 0.471 0.625 0.250 CB 1.212 9 residues pruned to eliminate duplicates Z: 56 44.317 2.156 0.753 0.572 0.909 0.527 CB 1.622 56 residues pruned to eliminate duplicates Z: 36 27.588 2.014 0.541 0.594 0.914 0.657 CB 1.502 36 residues pruned to eliminate duplicates Z: 64 42.527 2.099 0.583 0.592 0.952 0.603 CB 1.550 64 residues pruned to eliminate duplicates Z: 20 9.340 1.828 0.403 0.312 0.842 0.526 CB 1.222 30 residues pruned to eliminate duplicates Z: 15 22.954 2.028 0.513 0.872 0.929 0.643 CB 1.570 15 residues pruned to eliminate duplicates Z: 13 23.804 1.989 0.630 0.907 1.000 0.833 CB 1.507 13 residues pruned to eliminate duplicates Z: 21 18.138 1.943 0.588 0.615 0.950 0.750 CB 1.240 21 residues pruned to eliminate duplicates Z: 10 5.448 1.636 0.229 0.663 0.667 0.222 CA 1.164 10 residues pruned to eliminate duplicates Z: 22 13.836 1.978 0.252 0.432 0.857 0.571 CB 1.526 22 residues pruned to eliminate duplicates Z: 38 28.431 1.995 0.509 0.642 0.865 0.324 CB 1.572 38 residues pruned to eliminate duplicates Z: 7 4.942 1.734 -0.009 0.546 1.000 0.667 CB 1.123 8 residues pruned to eliminate duplicates Z: 13 9.658 1.811 0.020 0.631 0.917 0.583 N 1.456 17 residues pruned to eliminate duplicates Z: 52 46.995 2.164 0.747 0.635 0.941 0.490 CB 1.630 52 residues pruned to eliminate duplicates Z: 21 27.600 2.085 0.680 0.682 0.950 0.850 CB 1.570 21 residues pruned to eliminate duplicates Z: 8 6.568 1.598 0.359 0.581 1.000 0.571 CB 1.058 Z: 8 8.627 1.761 0.511 0.644 1.000 0.857 CB 1.071 Z: 12 17.047 2.013 0.463 0.666 1.000 0.909 CB 1.497 12 residues pruned to eliminate duplicates Z: 17 17.506 1.975 0.624 0.610 0.875 0.500 CB 1.405 15 residues pruned to eliminate duplicates Z: 21 30.300 2.079 0.864 0.689 1.000 0.900 CB 1.470 22 residues pruned to eliminate duplicates Z: 19 13.720 1.909 0.551 0.464 0.778 0.389 CA 1.456 19 residues pruned to eliminate duplicates Z: 6 10.992 2.019 0.628 0.817 1.000 1.000 CB 1.136 6 residues pruned to eliminate duplicates Z: 67 38.377 2.151 0.575 0.492 0.909 0.545 CB 1.546 67 residues pruned to eliminate duplicates Z: 11 18.230 2.124 0.495 0.660 1.000 1.000 CB 1.566 11 residues pruned to eliminate duplicates Z: 25 26.508 2.028 0.445 0.698 0.917 0.667 CB 1.683 25 residues pruned to eliminate duplicates Z: 73 46.062 2.160 0.610 0.579 0.917 0.542 CB 1.578 80 residues pruned to eliminate duplicates Z: 17 14.855 2.030 0.549 0.364 0.812 0.438 CB 1.683 17 residues pruned to eliminate duplicates Z: 32 36.476 2.158 0.817 0.665 0.903 0.419 CB 1.587 32 residues pruned to eliminate duplicates Z: 72 40.785 2.135 0.562 0.574 0.915 0.507 CB 1.475 72 residues pruned to eliminate duplicates Z: 8 9.909 1.770 0.862 0.540 0.857 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 8.072 1.696 -0.116 0.755 1.000 0.889 O 1.430 10 residues pruned to eliminate duplicates Z: 6 8.723 1.741 1.098 0.548 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 7 12.221 2.028 0.311 0.861 1.000 0.833 CB 1.379 7 residues pruned to eliminate duplicates Z: 12 11.845 1.995 0.201 0.588 0.818 0.273 CA 1.675 12 residues pruned to eliminate duplicates Z: 12 7.666 1.764 0.948 0.476 0.818 0.545 CB 0.842 12 residues pruned to eliminate duplicates Z: 63 36.156 2.120 0.647 0.498 0.903 0.645 CB 1.460 63 residues pruned to eliminate duplicates Z: 44 30.668 2.104 0.629 0.531 0.907 0.651 CB 1.460 44 residues pruned to eliminate duplicates Z: 9 10.155 1.749 0.728 0.734 0.875 0.250 CA 1.100 9 residues pruned to eliminate duplicates Z: 11 6.731 1.902 0.688 0.284 0.800 0.300 CB 1.057 11 residues pruned to eliminate duplicates Z: 12 20.111 2.090 0.653 0.719 0.909 0.727 CB 1.583 12 residues pruned to eliminate duplicates Z: 15 14.642 2.046 0.358 0.489 0.929 0.643 CB 1.534 15 residues pruned to eliminate duplicates Z: 7 14.789 2.122 0.821 0.857 0.833 0.833 CB 1.382 7 residues pruned to eliminate duplicates Z: 8 11.952 1.987 0.695 0.815 0.857 0.571 CA 1.189 8 residues pruned to eliminate duplicates Z: 9 10.806 1.944 0.579 0.523 0.875 0.750 CA 1.390 9 residues pruned to eliminate duplicates Z: 59 40.028 2.157 0.482 0.560 0.931 0.569 CB 1.665 59 residues pruned to eliminate duplicates Z: 30 16.098 1.986 0.479 0.395 0.828 0.414 CB 1.374 30 residues pruned to eliminate duplicates Z: 11 17.892 2.037 0.239 0.887 1.000 0.900 CA 1.616 11 residues pruned to eliminate duplicates Z: 10 9.925 1.803 0.625 0.684 0.889 0.778 CB 1.073 17 residues pruned to eliminate duplicates Z: 9 5.859 1.450 0.489 0.734 0.875 0.750 N 0.889 9 residues pruned to eliminate duplicates Z: 8 9.039 1.958 0.542 0.807 0.857 0.714 CB 1.010 8 residues pruned to eliminate duplicates Z: 6 2.548 1.285 0.139 0.459 0.800 0.600 CA 1.014 Z: 41 32.364 2.292 0.382 0.463 0.950 0.700 CB 1.767 41 residues pruned to eliminate duplicates Z: 10 9.756 1.754 0.710 0.665 0.889 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 13.634 1.980 0.447 0.633 1.000 0.778 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 6.115 1.857 0.218 0.649 1.000 0.400 CA 1.053 6 residues pruned to eliminate duplicates Z: 8 6.239 1.833 0.223 0.415 0.857 0.571 CA 1.340 8 residues pruned to eliminate duplicates Z: 11 12.918 1.794 0.783 0.577 0.900 0.800 CA 1.318 11 residues pruned to eliminate duplicates Z: 16 12.724 2.073 0.142 0.474 0.867 0.467 CB 1.645 13 residues pruned to eliminate duplicates Z: 12 9.050 1.682 0.567 0.559 0.909 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 11 19.346 2.084 0.775 0.669 1.000 0.700 CA 1.414 11 residues pruned to eliminate duplicates Z: 9 12.260 1.934 0.502 0.854 1.000 1.000 N 1.102 Z: 10 3.450 1.691 -0.157 0.514 0.889 0.444 CB 0.895 Z: 81 42.569 2.050 0.665 0.554 0.875 0.600 CB 1.512 34 residues pruned to eliminate duplicates Z: 58 45.153 2.128 0.654 0.637 0.930 0.561 CB 1.607 58 residues pruned to eliminate duplicates Z: 20 17.016 1.967 0.537 0.649 0.947 0.579 CB 1.186 13 residues pruned to eliminate duplicates Z: 14 14.489 1.892 0.580 0.485 1.000 0.769 CB 1.366 13 residues pruned to eliminate duplicates Z: 8 6.397 1.702 0.024 0.503 1.000 0.429 CB 1.383 7 residues pruned to eliminate duplicates Z: 6 2.183 1.717 0.148 0.523 0.800 0.200 CB 0.605 Z: 19 27.025 1.932 0.727 0.844 0.944 0.556 CA 1.504 19 residues pruned to eliminate duplicates Z: 17 10.998 1.941 0.411 0.335 0.875 0.438 CB 1.374 17 residues pruned to eliminate duplicates Z: 26 22.880 2.029 0.301 0.623 1.000 0.640 CB 1.543 26 residues pruned to eliminate duplicates Z: 7 3.157 1.272 0.312 0.365 0.833 0.667 CA 1.071 Z: 6 2.457 1.525 -0.067 0.652 1.000 0.800 CB 0.671 5 residues pruned to eliminate duplicates Z: 25 23.138 2.158 0.675 0.373 0.917 0.583 CB 1.632 25 residues pruned to eliminate duplicates Z: 6 7.216 1.799 0.288 0.863 1.000 1.000 CB 1.022 6 residues pruned to eliminate duplicates Z: 17 15.564 1.864 0.097 0.908 0.938 0.875 CB 1.442 17 residues pruned to eliminate duplicates Z: 11 9.829 1.917 0.386 0.637 0.900 0.800 CB 1.143 Z: 14 10.772 1.830 0.338 0.575 0.923 0.769 CB 1.230 14 residues pruned to eliminate duplicates Z: 63 50.217 2.144 0.746 0.626 0.919 0.548 CB 1.646 63 residues pruned to eliminate duplicates Z: 12 13.339 1.867 0.657 0.601 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 18.254 1.889 0.506 0.828 0.923 0.692 CB 1.451 14 residues pruned to eliminate duplicates Z: 7 10.417 1.635 0.574 0.748 1.000 1.000 O 1.324 7 residues pruned to eliminate duplicates Z: 6 2.016 1.269 0.412 0.422 0.600 0.400 CB 0.909 Z: 45 44.818 2.205 0.685 0.659 0.932 0.591 CB 1.684 47 residues pruned to eliminate duplicates Z: 9 16.044 2.228 0.424 0.653 1.000 0.875 CB 1.550 9 residues pruned to eliminate duplicates Z: 10 15.974 2.001 0.422 0.635 1.000 0.333 CA 1.649 24 residues pruned to eliminate duplicates Z: 6 3.883 1.541 0.130 0.657 0.800 0.600 CB 1.078 Z: 9 12.772 1.826 0.694 0.892 1.000 0.750 CB 1.049 9 residues pruned to eliminate duplicates Z: 9 10.450 2.007 0.570 0.756 0.750 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 39 28.811 2.052 0.599 0.558 0.947 0.605 CB 1.422 39 residues pruned to eliminate duplicates Z: 8 6.134 1.628 0.426 0.587 1.000 0.857 CB 0.919 5 residues pruned to eliminate duplicates Z: 17 7.198 1.927 0.194 0.404 0.750 0.438 CB 1.153 17 residues pruned to eliminate duplicates Z: 9 13.805 1.889 0.715 0.854 1.000 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 9.574 1.992 0.514 0.590 0.857 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 31 33.620 2.212 0.662 0.509 0.967 0.667 CB 1.711 31 residues pruned to eliminate duplicates Z: 6 4.716 1.769 0.159 0.629 1.000 0.800 CB 0.912 Z: 12 21.003 2.201 0.558 0.606 1.000 0.636 CB 1.670 12 residues pruned to eliminate duplicates Z: 6 6.061 1.726 -0.101 0.792 1.000 1.000 C 1.352 6 residues pruned to eliminate duplicates Z: 6 4.070 1.851 -0.267 0.796 1.000 1.000 CB 1.035 7 residues pruned to eliminate duplicates Z: 103 56.768 2.179 0.633 0.561 0.941 0.676 CB 1.581 103 residues pruned to eliminate duplicates Z: 105 54.989 2.168 0.644 0.573 0.913 0.683 CB 1.544 105 residues pruned to eliminate duplicates Z: 27 28.993 2.005 0.703 0.724 0.846 0.692 CA 1.607 27 residues pruned to eliminate duplicates Z: 17 35.313 2.151 0.760 0.931 1.000 0.750 CA 1.629 17 residues pruned to eliminate duplicates Z: 7 3.408 1.825 -0.189 0.394 1.000 0.667 CB 1.051 5 residues pruned to eliminate duplicates Z: 66 43.823 2.139 0.604 0.620 0.892 0.600 CB 1.587 66 residues pruned to eliminate duplicates Z: 14 15.198 2.066 0.613 0.634 0.846 0.692 CB 1.318 14 residues pruned to eliminate duplicates Z: 95 55.062 2.208 0.571 0.565 0.947 0.691 CB 1.623 95 residues pruned to eliminate duplicates Z: 17 6.527 1.584 0.377 0.413 0.938 0.688 CB 0.874 16 residues pruned to eliminate duplicates Z: 12 15.257 1.805 0.674 0.684 1.000 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 15 7.394 1.802 0.152 0.472 0.929 0.500 CB 1.055 15 residues pruned to eliminate duplicates Z: 15 19.268 2.069 0.687 0.840 0.714 0.643 N 1.541 15 residues pruned to eliminate duplicates Z: 12 19.454 1.952 0.561 0.883 1.000 0.818 CB 1.392 12 residues pruned to eliminate duplicates Z: 8 5.048 1.520 0.367 0.805 1.000 0.857 CB 0.704 Z: 21 17.452 1.995 0.671 0.506 0.900 0.500 CB 1.293 21 residues pruned to eliminate duplicates Z: 12 16.108 1.963 1.053 0.471 1.000 0.818 CB 1.241 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 17.835 2.120 0.633 0.509 1.000 1.000 CB 1.615 11 residues pruned to eliminate duplicates Z: 21 10.674 1.894 0.593 0.386 0.800 0.650 CB 1.116 21 residues pruned to eliminate duplicates Z: 34 32.002 2.048 0.891 0.571 0.939 0.788 CB 1.431 40 residues pruned to eliminate duplicates Z: 6 3.602 1.474 0.763 0.276 0.800 0.200 CA 0.998 6 residues pruned to eliminate duplicates Z: 11 14.030 2.103 0.542 0.564 0.900 0.900 CB 1.429 11 residues pruned to eliminate duplicates Z: 20 18.198 2.053 0.556 0.513 0.947 0.632 CB 1.362 21 residues pruned to eliminate duplicates Z: 6 7.378 2.098 0.734 0.290 0.800 0.600 CA 1.434 6 residues pruned to eliminate duplicates Z: 11 11.617 2.009 0.647 0.421 0.800 0.600 CA 1.508 11 residues pruned to eliminate duplicates Z: 11 15.591 2.046 0.775 0.520 0.900 0.600 CB 1.480 11 residues pruned to eliminate duplicates Z: 20 15.703 2.043 0.574 0.416 0.895 0.737 CB 1.367 20 residues pruned to eliminate duplicates Z: 12 14.035 1.894 0.866 0.562 0.818 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 21 26.400 2.083 0.580 0.627 1.000 0.750 CB 1.592 21 residues pruned to eliminate duplicates Z: 22 26.025 2.046 0.684 0.598 0.952 0.667 CB 1.576 22 residues pruned to eliminate duplicates Z: 22 24.805 2.002 0.680 0.603 0.952 0.667 CB 1.532 22 residues pruned to eliminate duplicates Z: 21 30.353 2.087 0.775 0.645 1.000 0.750 CB 1.600 21 residues pruned to eliminate duplicates Z: 13 19.466 1.941 0.503 0.915 1.000 0.750 CA 1.362 13 residues pruned to eliminate duplicates Z: 22 25.347 2.010 0.648 0.597 1.000 0.762 CB 1.522 22 residues pruned to eliminate duplicates Z: 21 26.960 2.099 0.560 0.644 1.000 0.800 CB 1.610 20 residues pruned to eliminate duplicates Z: 13 17.267 1.940 0.286 0.916 1.000 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 22 27.746 2.056 0.751 0.621 0.952 0.714 CB 1.575 22 residues pruned to eliminate duplicates Z: 21 30.409 2.094 0.776 0.632 1.000 0.700 CB 1.616 22 residues pruned to eliminate duplicates Z: 15 17.019 1.922 0.291 0.730 0.929 0.857 CB 1.606 15 residues pruned to eliminate duplicates Z: 11 22.117 2.223 1.059 0.455 1.000 0.900 CB 1.600 11 residues pruned to eliminate duplicates Z: 21 25.966 2.105 0.598 0.641 0.950 0.750 CB 1.593 21 residues pruned to eliminate duplicates Z: 21 25.572 2.083 0.535 0.624 1.000 0.750 CB 1.590 21 residues pruned to eliminate duplicates Z: 14 11.658 1.941 0.817 0.220 0.846 0.308 CB 1.505 14 residues pruned to eliminate duplicates Z: 21 23.132 2.090 0.529 0.630 0.900 0.800 CB 1.592 21 residues pruned to eliminate duplicates Z: 21 24.188 1.990 0.704 0.635 1.000 0.650 CB 1.406 20 residues pruned to eliminate duplicates Z: 6 3.004 1.511 0.383 0.334 0.800 0.800 CA 0.963 6 residues pruned to eliminate duplicates Z: 45 27.126 2.023 0.604 0.471 0.909 0.545 CB 1.428 45 residues pruned to eliminate duplicates Z: 23 16.383 1.962 0.553 0.446 0.864 0.636 CB 1.404 23 residues pruned to eliminate duplicates Z: 22 16.309 1.970 0.605 0.500 0.857 0.619 CB 1.313 22 residues pruned to eliminate duplicates Z: 11 13.947 2.130 0.497 0.556 0.900 0.800 CA 1.456 11 residues pruned to eliminate duplicates Z: 15 17.220 2.102 0.519 0.551 0.857 0.643 CB 1.601 15 residues pruned to eliminate duplicates Z: 12 14.440 2.060 0.481 0.617 0.909 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 19.877 2.085 0.645 0.533 0.933 0.533 CB 1.552 16 residues pruned to eliminate duplicates Z: 73 46.567 2.189 0.649 0.542 0.917 0.694 CB 1.591 73 residues pruned to eliminate duplicates Z: 52 30.769 2.101 0.604 0.478 0.902 0.647 CB 1.450 65 residues pruned to eliminate duplicates Z: 48 30.807 2.148 0.492 0.493 0.957 0.596 CB 1.475 48 residues pruned to eliminate duplicates Z: 106 57.334 2.160 0.635 0.562 0.943 0.676 CB 1.582 106 residues pruned to eliminate duplicates Z: 20 13.438 1.954 0.579 0.580 0.895 0.842 CB 1.034 20 residues pruned to eliminate duplicates Z: 105 57.445 2.181 0.628 0.551 0.942 0.615 CB 1.602 105 residues pruned to eliminate duplicates Z: 26 26.622 2.015 0.641 0.628 0.960 0.600 CB 1.486 26 residues pruned to eliminate duplicates Z: 103 58.640 2.180 0.682 0.569 0.941 0.667 CB 1.573 103 residues pruned to eliminate duplicates Z: 70 40.668 2.102 0.621 0.548 0.913 0.609 CB 1.502 70 residues pruned to eliminate duplicates Z: 13 23.698 2.088 0.587 0.675 0.917 0.833 CA 1.917 13 residues pruned to eliminate duplicates Z: 66 37.518 2.138 0.529 0.507 0.954 0.631 CB 1.483 66 residues pruned to eliminate duplicates Z: 33 22.762 2.023 0.461 0.581 0.906 0.656 CB 1.389 33 residues pruned to eliminate duplicates Z: 26 21.685 2.011 0.528 0.596 0.880 0.600 CB 1.463 26 residues pruned to eliminate duplicates Z: 105 56.386 2.194 0.619 0.551 0.942 0.654 CB 1.572 105 residues pruned to eliminate duplicates Z: 45 30.359 2.128 0.546 0.530 0.932 0.591 CB 1.450 45 residues pruned to eliminate duplicates Z: 57 34.655 2.174 0.522 0.514 0.929 0.607 CB 1.486 57 residues pruned to eliminate duplicates Z: 26 20.330 2.007 0.384 0.570 0.920 0.480 CB 1.486 26 residues pruned to eliminate duplicates Z: 111 54.639 2.185 0.568 0.543 0.918 0.673 CB 1.588 105 residues pruned to eliminate duplicates Z: 7 5.494 1.712 0.653 0.277 0.833 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 105 51.182 2.169 0.584 0.533 0.904 0.606 CB 1.565 105 residues pruned to eliminate duplicates Z: 59 34.284 2.147 0.572 0.509 0.914 0.586 CB 1.447 59 residues pruned to eliminate duplicates Z: 106 55.051 2.171 0.551 0.554 0.952 0.686 CB 1.589 106 residues pruned to eliminate duplicates Z: 97 53.109 2.198 0.581 0.535 0.938 0.635 CB 1.608 97 residues pruned to eliminate duplicates Z: 64 31.336 2.124 0.637 0.468 0.825 0.492 CB 1.421 46 residues pruned to eliminate duplicates Z: 6 7.976 2.025 0.137 0.515 1.000 0.200 CB 1.526 6 residues pruned to eliminate duplicates Z: 47 31.018 2.160 0.479 0.515 0.935 0.652 CB 1.509 47 residues pruned to eliminate duplicates Z: 48 24.502 2.060 0.392 0.418 0.936 0.596 CB 1.450 48 residues pruned to eliminate duplicates Z: 95 53.771 2.205 0.588 0.553 0.936 0.649 CB 1.606 95 residues pruned to eliminate duplicates Z: 96 50.521 2.197 0.516 0.563 0.905 0.663 CB 1.617 96 residues pruned to eliminate duplicates Z: 97 58.831 2.206 0.646 0.578 0.948 0.740 CB 1.619 97 residues pruned to eliminate duplicates Z: 96 58.330 2.218 0.588 0.575 0.958 0.726 CB 1.650 96 residues pruned to eliminate duplicates Z: 106 55.667 2.197 0.650 0.549 0.914 0.638 CB 1.563 106 residues pruned to eliminate duplicates Z: 33 30.967 2.272 0.614 0.485 0.938 0.625 CB 1.617 33 residues pruned to eliminate duplicates Z: 86 53.412 2.222 0.583 0.559 0.929 0.671 CB 1.674 86 residues pruned to eliminate duplicates Z: 73 40.423 2.086 0.544 0.537 0.875 0.681 CB 1.630 73 residues pruned to eliminate duplicates Z: 98 53.071 2.199 0.577 0.545 0.907 0.639 CB 1.639 98 residues pruned to eliminate duplicates Z: 11 7.571 1.818 0.488 0.569 0.900 0.400 CB 0.920 11 residues pruned to eliminate duplicates Z: 51 41.878 2.190 0.568 0.623 0.920 0.700 CA 1.671 51 residues pruned to eliminate duplicates Z: 50 44.113 2.212 0.564 0.637 0.939 0.714 CB 1.706 50 residues pruned to eliminate duplicates Z: 49 41.421 2.193 0.555 0.623 0.917 0.646 CA 1.702 49 residues pruned to eliminate duplicates Z: 53 43.613 2.177 0.697 0.592 0.885 0.558 CB 1.694 53 residues pruned to eliminate duplicates Z: 97 64.219 2.205 0.727 0.615 0.948 0.719 CB 1.628 97 residues pruned to eliminate duplicates Z: 53 44.445 2.172 0.638 0.624 0.923 0.731 CB 1.670 53 residues pruned to eliminate duplicates Z: 51 46.597 2.195 0.662 0.644 0.940 0.700 CA 1.680 51 residues pruned to eliminate duplicates Z: 50 43.536 2.216 0.585 0.648 0.939 0.673 CB 1.643 50 residues pruned to eliminate duplicates Z: 50 40.964 2.187 0.613 0.641 0.878 0.653 CA 1.657 50 residues pruned to eliminate duplicates Z: 72 41.180 2.156 0.487 0.560 0.873 0.634 CA 1.648 75 residues pruned to eliminate duplicates Z: 18 27.628 1.906 0.672 0.922 0.941 0.588 CB 1.571 18 residues pruned to eliminate duplicates Z: 82 52.671 2.194 0.695 0.554 0.901 0.642 CB 1.656 82 residues pruned to eliminate duplicates Z: 37 32.753 1.999 0.722 0.616 0.944 0.556 CB 1.504 37 residues pruned to eliminate duplicates Z: 82 60.576 2.261 0.727 0.572 0.951 0.716 CB 1.691 82 residues pruned to eliminate duplicates Z: 51 51.446 2.224 0.733 0.644 0.940 0.620 CA 1.756 51 residues pruned to eliminate duplicates Z: 58 47.487 2.230 0.678 0.567 0.930 0.561 CB 1.695 58 residues pruned to eliminate duplicates Z: 50 49.441 2.221 0.766 0.645 0.918 0.592 CB 1.713 50 residues pruned to eliminate duplicates Z: 59 44.209 2.176 0.692 0.617 0.862 0.534 CB 1.637 59 residues pruned to eliminate duplicates Z: 52 48.161 2.193 0.683 0.658 0.961 0.588 CB 1.642 52 residues pruned to eliminate duplicates Z: 30 32.497 2.035 0.802 0.670 0.931 0.448 CB 1.510 30 residues pruned to eliminate duplicates Z: 73 48.797 2.176 0.701 0.574 0.917 0.472 CB 1.578 71 residues pruned to eliminate duplicates Z: 16 24.459 2.017 0.925 0.767 0.800 0.400 CA 1.606 16 residues pruned to eliminate duplicates Z: 50 47.550 2.214 0.764 0.656 0.878 0.612 CB 1.715 50 residues pruned to eliminate duplicates Z: 33 29.128 2.205 0.656 0.505 0.812 0.625 CA 1.726 33 residues pruned to eliminate duplicates Z: 51 44.057 2.174 0.695 0.631 0.900 0.540 CA 1.662 51 residues pruned to eliminate duplicates Z: 50 53.423 2.201 0.810 0.687 0.959 0.673 CB 1.682 50 residues pruned to eliminate duplicates Z: 51 47.508 2.175 0.720 0.657 0.960 0.620 CB 1.618 51 residues pruned to eliminate duplicates Z: 50 50.161 2.212 0.774 0.645 0.939 0.490 CB 1.699 50 residues pruned to eliminate duplicates Z: 75 41.361 2.093 0.649 0.568 0.878 0.500 CB 1.485 75 residues pruned to eliminate duplicates Z: 51 40.829 2.183 0.603 0.640 0.900 0.540 CB 1.608 51 residues pruned to eliminate duplicates Z: 50 42.959 2.182 0.680 0.636 0.898 0.592 CA 1.640 50 residues pruned to eliminate duplicates Z: 117 57.925 2.166 0.668 0.517 0.931 0.500 CB 1.571 117 residues pruned to eliminate duplicates Z: 111 59.610 2.163 0.723 0.565 0.909 0.618 CB 1.575 111 residues pruned to eliminate duplicates Z: 106 55.938 2.182 0.680 0.573 0.895 0.638 CB 1.550 106 residues pruned to eliminate duplicates Z: 58 46.886 2.182 0.706 0.613 0.895 0.526 CB 1.676 58 residues pruned to eliminate duplicates Z: 49 38.278 2.147 0.684 0.558 0.875 0.604 CB 1.651 49 residues pruned to eliminate duplicates Z: 66 43.445 2.096 0.676 0.573 0.892 0.523 CB 1.602 66 residues pruned to eliminate duplicates Z: 95 56.614 2.197 0.660 0.592 0.915 0.617 CB 1.603 95 residues pruned to eliminate duplicates Z: 62 48.540 2.149 0.734 0.602 0.934 0.607 CB 1.620 62 residues pruned to eliminate duplicates Z: 51 51.201 2.194 0.802 0.640 0.940 0.560 CB 1.709 51 residues pruned to eliminate duplicates Z: 59 54.763 2.218 0.884 0.641 0.897 0.603 CB 1.682 59 residues pruned to eliminate duplicates Z: 54 48.422 2.124 0.891 0.641 0.906 0.528 CB 1.602 54 residues pruned to eliminate duplicates Z: 50 39.405 2.198 0.605 0.632 0.837 0.510 CB 1.685 50 residues pruned to eliminate duplicates Z: 60 49.799 2.136 0.784 0.621 0.932 0.610 CB 1.628 60 residues pruned to eliminate duplicates Z: 95 61.556 2.201 0.747 0.587 0.957 0.638 CB 1.586 95 residues pruned to eliminate duplicates Z: 52 44.597 2.166 0.775 0.626 0.863 0.549 CB 1.673 52 residues pruned to eliminate duplicates Z: 51 48.212 2.182 0.797 0.640 0.920 0.540 CB 1.659 51 residues pruned to eliminate duplicates Z: 52 45.629 2.187 0.696 0.600 0.941 0.569 CB 1.665 52 residues pruned to eliminate duplicates Z: 39 31.083 2.173 0.646 0.460 0.895 0.579 CB 1.642 39 residues pruned to eliminate duplicates Z: 26 14.765 2.060 0.390 0.382 0.800 0.520 CA 1.462 26 residues pruned to eliminate duplicates Z: 12 19.834 2.002 0.811 0.674 0.909 0.727 CA 1.546 12 residues pruned to eliminate duplicates Z: 11 18.354 2.157 0.446 0.741 0.900 0.800 CA 1.666 11 residues pruned to eliminate duplicates Z: 114 58.006 2.143 0.654 0.560 0.929 0.593 CB 1.563 114 residues pruned to eliminate duplicates Z: 57 47.128 2.174 0.637 0.631 0.946 0.571 CB 1.652 57 residues pruned to eliminate duplicates Z: 112 60.823 2.176 0.674 0.580 0.928 0.613 CB 1.581 112 residues pruned to eliminate duplicates Z: 69 45.812 2.116 0.654 0.590 0.897 0.618 CB 1.623 69 residues pruned to eliminate duplicates Z: 37 20.258 1.992 0.498 0.418 0.889 0.528 CB 1.386 38 residues pruned to eliminate duplicates Z: 8 6.413 1.675 0.270 0.847 1.000 0.143 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 9.294 1.790 0.765 0.852 1.000 0.200 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 8.042 1.801 0.736 0.850 1.000 0.400 CB 0.852 5 residues pruned to eliminate duplicates Z: 7 5.612 1.701 0.282 0.703 1.000 0.167 CB 0.873 7 residues pruned to eliminate duplicates Z: 19 19.207 2.040 0.625 0.598 0.944 0.611 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 3.724 1.692 0.738 0.378 1.000 0.800 CA 0.645 6 residues pruned to eliminate duplicates Z: 12 28.603 2.285 0.860 0.684 1.000 0.636 CA 1.714 19 residues pruned to eliminate duplicates Z: 7 6.197 1.677 0.367 0.666 1.000 0.833 CB 0.946 7 residues pruned to eliminate duplicates Z: 19 18.228 2.078 0.455 0.711 0.889 0.833 CB 1.320 19 residues pruned to eliminate duplicates Z: 70 41.137 2.132 0.522 0.567 0.957 0.551 CB 1.495 70 residues pruned to eliminate duplicates Z: 41 26.286 2.183 0.451 0.440 0.900 0.475 CB 1.551 41 residues pruned to eliminate duplicates Z: 46 30.390 2.155 0.535 0.505 0.933 0.578 CB 1.460 46 residues pruned to eliminate duplicates Z: 73 36.261 2.131 0.468 0.485 0.917 0.444 CB 1.514 73 residues pruned to eliminate duplicates Z: 73 38.069 2.100 0.535 0.552 0.917 0.528 CB 1.443 73 residues pruned to eliminate duplicates Z: 39 29.737 2.176 0.536 0.519 0.921 0.526 CB 1.538 39 residues pruned to eliminate duplicates Z: 45 27.164 2.148 0.455 0.470 0.886 0.523 CB 1.525 45 residues pruned to eliminate duplicates Z: 39 28.060 2.227 0.490 0.462 0.868 0.553 CB 1.642 39 residues pruned to eliminate duplicates Z: 38 29.905 2.213 0.489 0.468 0.973 0.541 CB 1.583 38 residues pruned to eliminate duplicates Z: 35 25.228 2.161 0.502 0.448 0.912 0.647 CB 1.542 29 residues pruned to eliminate duplicates Z: 6 11.387 1.839 0.486 0.725 1.000 0.200 C 1.521 6 residues pruned to eliminate duplicates Z: 60 37.502 2.139 0.490 0.537 0.949 0.593 CB 1.556 60 residues pruned to eliminate duplicates Z: 47 29.679 2.126 0.514 0.517 0.957 0.543 CB 1.397 47 residues pruned to eliminate duplicates Z: 54 34.554 2.175 0.528 0.508 0.887 0.585 CB 1.598 54 residues pruned to eliminate duplicates Z: 46 29.385 2.139 0.467 0.498 0.933 0.533 CB 1.498 46 residues pruned to eliminate duplicates Z: 27 23.079 2.216 0.450 0.435 0.923 0.538 CA 1.632 27 residues pruned to eliminate duplicates Z: 28 22.008 2.163 0.454 0.421 0.926 0.556 CB 1.579 28 residues pruned to eliminate duplicates Z: 29 22.255 2.147 0.448 0.448 0.893 0.536 CB 1.599 29 residues pruned to eliminate duplicates Z: 27 21.570 2.201 0.451 0.409 0.885 0.500 CB 1.648 27 residues pruned to eliminate duplicates Z: 61 32.817 2.102 0.446 0.506 0.917 0.467 CB 1.511 61 residues pruned to eliminate duplicates Z: 68 36.814 2.155 0.418 0.540 0.925 0.522 CB 1.529 68 residues pruned to eliminate duplicates Z: 40 24.322 2.145 0.434 0.413 0.872 0.538 CB 1.590 40 residues pruned to eliminate duplicates Z: 30 20.618 2.084 0.350 0.428 0.897 0.586 CB 1.636 30 residues pruned to eliminate duplicates Z: 47 30.429 2.122 0.488 0.490 0.957 0.587 CB 1.500 47 residues pruned to eliminate duplicates Z: 18 23.771 2.218 0.373 0.818 0.882 0.706 CA 1.628 18 residues pruned to eliminate duplicates Z: 31 27.032 2.124 0.508 0.611 0.833 0.667 CB 1.665 31 residues pruned to eliminate duplicates Z: 32 27.268 1.995 0.473 0.643 0.935 0.677 CA 1.559 32 residues pruned to eliminate duplicates Z: 60 43.002 2.118 0.631 0.532 0.966 0.542 CB 1.625 60 residues pruned to eliminate duplicates Z: 39 27.660 2.046 0.340 0.606 0.921 0.526 CB 1.607 39 residues pruned to eliminate duplicates Z: 45 34.093 2.069 0.508 0.603 0.955 0.614 CB 1.565 45 residues pruned to eliminate duplicates Z: 39 31.206 2.067 0.517 0.627 0.921 0.605 CB 1.555 39 residues pruned to eliminate duplicates Z: 30 32.421 2.137 0.571 0.659 0.966 0.690 CB 1.602 30 residues pruned to eliminate duplicates Z: 38 31.836 2.075 0.589 0.629 0.919 0.541 CB 1.530 38 residues pruned to eliminate duplicates Z: 25 30.276 2.068 0.749 0.725 0.875 0.583 CA 1.594 25 residues pruned to eliminate duplicates Z: 38 29.360 2.022 0.610 0.650 0.865 0.486 CB 1.491 38 residues pruned to eliminate duplicates Z: 36 27.885 2.074 0.595 0.590 0.829 0.371 CB 1.577 36 residues pruned to eliminate duplicates Z: 40 29.798 2.058 0.500 0.611 0.923 0.513 CB 1.507 40 residues pruned to eliminate duplicates Z: 37 28.770 2.054 0.651 0.609 0.861 0.472 CB 1.481 37 residues pruned to eliminate duplicates Z: 88 42.069 2.084 0.537 0.511 0.966 0.494 CB 1.443 87 residues pruned to eliminate duplicates Z: 16 32.236 2.284 0.808 0.914 0.800 0.467 CB 1.781 16 residues pruned to eliminate duplicates Z: 39 28.932 2.034 0.604 0.634 0.868 0.500 CB 1.461 39 residues pruned to eliminate duplicates Z: 38 30.833 2.051 0.565 0.639 0.892 0.595 CB 1.554 38 residues pruned to eliminate duplicates Z: 34 32.406 2.067 0.701 0.671 0.879 0.576 CB 1.560 34 residues pruned to eliminate duplicates Z: 38 30.728 2.063 0.582 0.634 0.892 0.514 CB 1.531 38 residues pruned to eliminate duplicates Z: 17 7.719 2.015 0.047 0.461 0.750 0.562 CB 1.269 17 residues pruned to eliminate duplicates Z: 48 33.278 2.025 0.591 0.585 0.894 0.511 CB 1.554 48 residues pruned to eliminate duplicates Z: 11 6.289 1.867 0.131 0.427 0.800 0.300 CB 1.270 11 residues pruned to eliminate duplicates Z: 77 47.608 2.148 0.559 0.581 0.974 0.645 CB 1.549 79 residues pruned to eliminate duplicates Z: 10 9.791 1.667 0.629 0.478 1.000 0.667 CA 1.229 10 residues pruned to eliminate duplicates Z: 13 7.435 1.718 0.331 0.473 0.833 0.417 CB 1.157 13 residues pruned to eliminate duplicates Z: 79 44.601 2.137 0.520 0.593 0.949 0.590 CB 1.500 77 residues pruned to eliminate duplicates Z: 6 5.747 1.892 0.019 0.506 1.000 0.400 CB 1.326 6 residues pruned to eliminate duplicates Z: 15 8.755 1.760 0.309 0.504 0.929 0.429 CB 1.090 15 residues pruned to eliminate duplicates Z: 36 28.147 2.003 0.562 0.635 0.914 0.457 CB 1.466 36 residues pruned to eliminate duplicates Z: 15 9.317 1.779 0.221 0.553 0.929 0.643 CB 1.173 15 residues pruned to eliminate duplicates Z: 17 17.093 2.044 0.570 0.538 0.938 0.500 CB 1.369 17 residues pruned to eliminate duplicates Z: 18 15.978 2.003 0.680 0.551 0.824 0.529 CB 1.330 18 residues pruned to eliminate duplicates Z: 18 17.851 1.999 0.565 0.585 0.941 0.529 CB 1.356 18 residues pruned to eliminate duplicates Z: 13 19.108 2.103 0.570 0.634 1.000 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 17 18.998 2.062 0.638 0.544 1.000 0.438 CB 1.347 17 residues pruned to eliminate duplicates Z: 28 16.190 1.877 0.484 0.505 0.963 0.593 CB 1.156 28 residues pruned to eliminate duplicates Z: 10 16.277 2.048 0.801 0.760 1.000 0.556 CA 1.167 10 residues pruned to eliminate duplicates Z: 31 17.228 1.835 0.708 0.546 0.867 0.600 CB 1.108 31 residues pruned to eliminate duplicates Z: 18 16.423 1.954 0.671 0.513 0.941 0.412 CB 1.279 18 residues pruned to eliminate duplicates Z: 27 18.990 1.906 0.682 0.540 0.923 0.577 CB 1.210 26 residues pruned to eliminate duplicates Z: 9 20.747 2.131 0.914 0.757 1.000 1.000 CA 1.430 9 residues pruned to eliminate duplicates Z: 15 16.179 1.970 0.475 0.623 0.929 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 24 19.919 1.891 0.679 0.599 0.913 0.696 CB 1.305 24 residues pruned to eliminate duplicates Z: 16 13.529 1.921 0.746 0.539 0.733 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 19 23.858 2.138 0.852 0.543 0.889 0.667 CB 1.531 19 residues pruned to eliminate duplicates Z: 21 28.560 2.111 0.718 0.619 1.000 0.650 CB 1.573 21 residues pruned to eliminate duplicates Z: 13 23.169 1.996 0.526 0.883 1.000 0.667 CB 1.588 13 residues pruned to eliminate duplicates Z: 21 37.427 2.131 1.033 0.713 1.000 0.800 CB 1.593 21 residues pruned to eliminate duplicates Z: 21 32.862 2.114 0.918 0.636 1.000 0.750 CB 1.596 21 residues pruned to eliminate duplicates Z: 21 34.981 2.117 0.878 0.719 1.000 0.800 CB 1.614 21 residues pruned to eliminate duplicates Z: 20 37.682 2.172 1.060 0.698 1.000 0.737 CB 1.612 20 residues pruned to eliminate duplicates Z: 34 32.733 2.061 0.907 0.562 0.939 0.697 CB 1.453 34 residues pruned to eliminate duplicates Z: 17 27.600 2.165 0.696 0.604 1.000 0.625 CB 1.701 17 residues pruned to eliminate duplicates Z: 16 29.808 2.120 0.945 0.631 1.000 0.733 CA 1.650 16 residues pruned to eliminate duplicates Z: 6 8.316 1.716 0.922 0.478 1.000 0.800 CA 1.154 6 residues pruned to eliminate duplicates Z: 13 17.682 2.159 0.310 0.582 0.917 0.500 CA 1.820 11 residues pruned to eliminate duplicates Z: 6 5.120 1.479 0.661 0.287 1.000 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 10 15.866 2.068 0.591 0.635 0.889 0.556 CA 1.593 10 residues pruned to eliminate duplicates Z: 14 15.667 1.994 0.576 0.526 0.846 0.385 CA 1.593 14 residues pruned to eliminate duplicates Z: 13 13.487 1.865 0.339 0.584 0.917 0.500 CB 1.569 12 residues pruned to eliminate duplicates Z: 6 3.747 1.803 0.642 0.214 0.600 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 14 11.700 1.983 0.315 0.444 0.846 0.308 CA 1.558 14 residues pruned to eliminate duplicates Z: 11 10.466 2.087 0.206 0.437 0.800 0.400 CB 1.755 11 residues pruned to eliminate duplicates 348 residues left after pruning, divided into chains as follows: A: 16 B: 8 C: 20 D: 21 E: 54 F: 19 G: 84 H: 25 I: 101 CC for partial structure against native data = 38.18 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.405, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1919 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 437 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 21.091 2.022 0.564 0.583 0.880 0.640 CB 1.400 B: 48 34.654 2.147 0.556 0.528 1.000 0.574 CB 1.472 C: 29 19.771 2.111 0.592 0.387 0.857 0.571 CB 1.462 11 residues pruned to eliminate duplicates D: 51 47.309 2.187 0.839 0.632 0.900 0.560 CB 1.633 E: 53 50.094 2.189 0.839 0.642 0.942 0.654 CB 1.604 51 residues pruned to eliminate duplicates F: 13 23.233 2.071 0.503 0.896 1.000 0.667 CA 1.543 G: 17 21.963 2.102 0.195 0.912 0.938 0.875 CA 1.652 H: 17 35.254 2.189 0.845 0.919 0.875 0.438 CA 1.758 17 residues pruned to eliminate duplicates I: 12 23.179 2.091 0.468 0.909 1.000 0.636 CA 1.617 13 residues pruned to eliminate duplicates J: 11 14.287 2.017 0.628 0.510 0.900 0.600 CB 1.514 K: 17 22.218 2.150 0.298 0.910 0.875 0.875 CA 1.613 17 residues pruned to eliminate duplicates L: 9 12.825 2.148 0.380 0.506 0.875 0.750 CA 1.738 9 residues pruned to eliminate duplicates M: 17 28.499 2.008 0.640 0.931 0.938 0.625 CB 1.613 17 residues pruned to eliminate duplicates N: 9 16.090 2.096 0.582 0.789 1.000 0.750 CA 1.330 O: 15 28.467 2.321 0.333 0.923 0.929 0.857 CA 1.862 15 residues pruned to eliminate duplicates P: 9 10.450 1.918 0.571 0.711 0.750 0.625 CA 1.351 9 residues pruned to eliminate duplicates Q: 42 30.987 2.171 0.528 0.474 0.951 0.561 CB 1.575 41 residues pruned to eliminate duplicates R: 17 31.143 2.208 0.551 0.911 0.938 0.562 CA 1.719 18 residues pruned to eliminate duplicates S: 21 13.534 1.972 0.348 0.658 0.850 0.600 CB 1.157 21 residues pruned to eliminate duplicates T: 66 32.952 2.075 0.423 0.520 0.908 0.554 CB 1.496 45 residues pruned to eliminate duplicates U: 21 30.880 2.158 0.619 0.673 1.000 0.600 CB 1.686 12 residues pruned to eliminate duplicates V: 10 12.141 2.105 0.665 0.535 0.889 0.778 CB 1.256 10 residues pruned to eliminate duplicates W: 11 12.094 2.046 0.449 0.493 0.900 0.700 CB 1.444 11 residues pruned to eliminate duplicates X: 46 36.073 2.078 0.829 0.589 0.956 0.711 CB 1.360 4 residues pruned to eliminate duplicates Y: 13 19.805 2.034 0.333 0.925 1.000 0.750 CA 1.479 13 residues pruned to eliminate duplicates Z: 6 11.702 1.926 0.439 0.702 1.000 0.600 CB 1.572 6 residues pruned to eliminate duplicates Z: 13 28.617 2.123 0.689 0.935 1.000 0.833 CA 1.605 12 residues pruned to eliminate duplicates Z: 17 33.876 2.205 0.735 0.900 0.875 0.625 CB 1.807 17 residues pruned to eliminate duplicates Z: 12 26.359 2.142 0.483 0.932 1.000 0.545 CA 1.748 12 residues pruned to eliminate duplicates Z: 8 10.822 2.019 0.661 0.726 0.714 0.429 CA 1.393 8 residues pruned to eliminate duplicates Z: 26 33.019 2.220 0.752 0.642 0.920 0.680 CA 1.617 26 residues pruned to eliminate duplicates Z: 29 16.788 1.951 0.502 0.539 0.821 0.679 CB 1.269 29 residues pruned to eliminate duplicates Z: 50 47.854 2.176 0.843 0.661 0.939 0.612 CB 1.564 50 residues pruned to eliminate duplicates Z: 22 13.196 1.817 0.593 0.447 0.857 0.619 CB 1.225 30 residues pruned to eliminate duplicates Z: 13 31.279 2.105 0.850 0.936 1.000 1.000 CB 1.615 13 residues pruned to eliminate duplicates Z: 22 16.993 2.058 0.559 0.416 0.857 0.619 CB 1.471 Z: 61 52.045 2.093 0.848 0.652 0.950 0.667 CB 1.588 51 residues pruned to eliminate duplicates Z: 27 22.341 2.052 1.006 0.426 0.808 0.692 CB 1.422 27 residues pruned to eliminate duplicates Z: 16 32.076 2.305 0.536 0.927 0.933 0.733 CB 1.757 16 residues pruned to eliminate duplicates Z: 40 31.175 2.197 0.573 0.445 0.923 0.513 CB 1.655 89 residues pruned to eliminate duplicates Z: 15 29.503 2.101 0.712 0.941 0.929 0.643 CB 1.639 Z: 7 12.203 2.287 0.384 0.782 0.833 0.667 CA 1.474 7 residues pruned to eliminate duplicates Z: 49 48.292 2.200 0.735 0.685 0.958 0.646 CB 1.608 64 residues pruned to eliminate duplicates Z: 85 51.294 2.204 0.656 0.524 0.940 0.643 CB 1.592 46 residues pruned to eliminate duplicates Z: 16 27.861 2.074 0.456 0.944 1.000 0.800 CB 1.649 16 residues pruned to eliminate duplicates Z: 42 27.597 2.115 0.531 0.462 0.927 0.634 CB 1.493 42 residues pruned to eliminate duplicates Z: 18 21.673 2.042 0.562 0.577 0.941 0.529 CA 1.626 18 residues pruned to eliminate duplicates Z: 17 35.583 2.262 0.749 0.911 0.875 0.562 CB 1.821 17 residues pruned to eliminate duplicates Z: 17 31.525 2.194 0.597 0.900 0.938 0.812 CA 1.714 17 residues pruned to eliminate duplicates Z: 47 30.886 2.147 0.570 0.483 0.935 0.522 CB 1.469 47 residues pruned to eliminate duplicates Z: 16 25.915 2.109 0.435 0.938 0.933 0.733 CB 1.647 16 residues pruned to eliminate duplicates Z: 14 25.118 2.021 0.793 0.858 0.923 0.769 CB 1.533 14 residues pruned to eliminate duplicates Z: 17 30.122 2.026 0.681 0.891 1.000 0.750 CB 1.589 17 residues pruned to eliminate duplicates Z: 12 20.749 2.055 0.294 0.905 1.000 0.636 CA 1.674 12 residues pruned to eliminate duplicates Z: 41 31.532 2.224 0.631 0.497 0.900 0.700 CB 1.532 41 residues pruned to eliminate duplicates Z: 26 25.330 2.221 0.712 0.467 0.840 0.680 CB 1.640 26 residues pruned to eliminate duplicates Z: 10 13.929 2.049 0.531 0.563 0.889 0.667 CB 1.567 10 residues pruned to eliminate duplicates Z: 74 42.127 2.164 0.569 0.541 0.918 0.521 CB 1.520 50 residues pruned to eliminate duplicates Z: 13 30.541 2.106 0.813 0.916 1.000 0.917 CB 1.631 13 residues pruned to eliminate duplicates Z: 16 33.447 2.094 0.871 0.936 1.000 0.467 CB 1.535 16 residues pruned to eliminate duplicates Z: 14 13.635 1.992 0.244 0.558 0.923 0.538 CA 1.563 Z: 8 16.442 2.077 0.542 0.708 1.000 1.000 CB 1.606 8 residues pruned to eliminate duplicates Z: 17 27.599 2.244 0.411 0.905 0.875 0.688 CB 1.773 17 residues pruned to eliminate duplicates Z: 12 15.899 1.956 0.677 0.552 0.909 0.727 CB 1.529 12 residues pruned to eliminate duplicates Z: 11 15.476 2.057 0.570 0.633 1.000 0.700 CB 1.337 13 residues pruned to eliminate duplicates Z: 18 9.688 1.834 0.578 0.286 0.882 0.353 CB 1.171 20 residues pruned to eliminate duplicates Z: 73 42.644 2.034 0.653 0.595 0.931 0.472 CB 1.467 73 residues pruned to eliminate duplicates Z: 76 44.066 2.129 0.656 0.538 0.933 0.680 CB 1.490 76 residues pruned to eliminate duplicates Z: 10 16.713 2.062 0.584 0.613 1.000 0.778 CB 1.532 10 residues pruned to eliminate duplicates Z: 19 15.744 2.004 0.377 0.464 0.944 0.611 CB 1.477 Z: 23 13.449 1.958 0.317 0.383 0.864 0.500 CB 1.457 20 residues pruned to eliminate duplicates Z: 7 11.028 2.150 0.479 0.551 0.833 0.667 CB 1.617 7 residues pruned to eliminate duplicates Z: 16 35.038 2.278 0.817 0.888 0.867 0.600 CA 1.817 16 residues pruned to eliminate duplicates Z: 12 6.629 1.804 0.309 0.441 1.000 0.636 CB 0.899 12 residues pruned to eliminate duplicates Z: 19 16.347 2.017 0.616 0.422 0.889 0.556 CB 1.442 19 residues pruned to eliminate duplicates Z: 29 17.242 2.150 0.247 0.432 0.821 0.429 CB 1.588 29 residues pruned to eliminate duplicates Z: 16 28.676 2.057 0.692 0.939 1.000 0.400 CB 1.478 16 residues pruned to eliminate duplicates Z: 17 26.904 1.972 0.724 0.900 0.938 0.750 CB 1.507 17 residues pruned to eliminate duplicates Z: 57 33.885 2.163 0.642 0.515 0.911 0.661 CB 1.379 57 residues pruned to eliminate duplicates Z: 6 5.480 1.780 0.300 0.633 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 21 16.283 1.995 0.617 0.730 0.850 0.600 CB 1.079 21 residues pruned to eliminate duplicates Z: 10 7.811 1.779 0.356 0.891 1.000 1.000 CB 0.776 10 residues pruned to eliminate duplicates Z: 12 24.755 2.070 0.748 0.888 1.000 0.818 CA 1.486 12 residues pruned to eliminate duplicates Z: 17 33.409 2.204 0.934 0.661 1.000 0.750 CB 1.689 17 residues pruned to eliminate duplicates Z: 84 45.176 2.153 0.692 0.521 0.892 0.590 CB 1.495 84 residues pruned to eliminate duplicates Z: 61 36.385 2.190 0.588 0.457 0.900 0.650 CB 1.567 61 residues pruned to eliminate duplicates Z: 73 57.228 2.233 0.778 0.590 0.986 0.653 CB 1.581 73 residues pruned to eliminate duplicates Z: 7 6.731 1.539 0.437 0.620 1.000 0.333 O 1.110 7 residues pruned to eliminate duplicates Z: 14 24.273 2.004 0.783 0.876 1.000 0.923 CB 1.370 14 residues pruned to eliminate duplicates Z: 17 32.796 2.016 0.927 0.928 0.938 0.438 CB 1.577 17 residues pruned to eliminate duplicates Z: 51 49.762 2.173 0.878 0.647 0.940 0.480 CB 1.600 51 residues pruned to eliminate duplicates Z: 18 15.131 2.138 0.580 0.403 0.824 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 78 43.079 2.099 0.516 0.578 0.948 0.597 CB 1.509 78 residues pruned to eliminate duplicates Z: 28 14.596 2.030 0.321 0.468 0.815 0.481 CB 1.329 28 residues pruned to eliminate duplicates Z: 14 13.669 1.864 0.537 0.580 0.923 0.769 CB 1.326 12 residues pruned to eliminate duplicates Z: 91 44.057 2.091 0.509 0.586 0.956 0.611 CB 1.418 88 residues pruned to eliminate duplicates Z: 11 14.188 2.070 0.609 0.501 0.900 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 73 47.074 2.215 0.640 0.575 0.917 0.694 CB 1.550 73 residues pruned to eliminate duplicates Z: 15 9.476 1.828 0.306 0.472 0.786 0.286 CB 1.390 15 residues pruned to eliminate duplicates Z: 35 34.443 2.225 0.634 0.593 0.912 0.676 CB 1.631 35 residues pruned to eliminate duplicates Z: 26 36.693 2.237 0.799 0.636 0.960 0.760 CB 1.672 26 residues pruned to eliminate duplicates Z: 8 9.572 2.078 0.132 0.894 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates Z: 9 13.455 2.013 0.584 0.865 1.000 0.875 CB 1.094 9 residues pruned to eliminate duplicates Z: 23 31.196 2.087 0.973 0.611 0.955 0.909 CB 1.523 23 residues pruned to eliminate duplicates Z: 33 23.737 2.141 0.502 0.531 0.938 0.500 CB 1.350 33 residues pruned to eliminate duplicates Z: 17 31.046 2.167 0.709 0.876 0.938 0.750 CB 1.626 17 residues pruned to eliminate duplicates Z: 12 23.180 2.019 0.614 0.912 1.000 0.818 CA 1.518 12 residues pruned to eliminate duplicates Z: 44 37.707 2.192 0.788 0.548 0.860 0.628 CB 1.626 44 residues pruned to eliminate duplicates Z: 16 31.035 2.104 0.713 0.922 1.000 0.400 CB 1.563 16 residues pruned to eliminate duplicates Z: 11 29.890 2.184 0.754 0.922 1.000 0.800 CB 1.735 11 residues pruned to eliminate duplicates Z: 58 46.660 2.179 0.682 0.633 0.912 0.719 CB 1.632 58 residues pruned to eliminate duplicates Z: 59 48.746 2.191 0.691 0.632 0.948 0.569 CB 1.609 74 residues pruned to eliminate duplicates Z: 17 20.139 2.087 0.696 0.510 0.938 0.625 CB 1.502 22 residues pruned to eliminate duplicates Z: 14 22.003 1.939 0.658 0.890 0.923 0.769 CA 1.480 14 residues pruned to eliminate duplicates Z: 81 44.322 2.146 0.666 0.511 0.925 0.600 CB 1.481 81 residues pruned to eliminate duplicates Z: 16 28.443 2.113 0.808 0.935 0.867 0.600 CB 1.546 16 residues pruned to eliminate duplicates Z: 29 28.926 2.263 0.608 0.478 0.893 0.607 CB 1.721 29 residues pruned to eliminate duplicates Z: 9 10.295 1.736 0.499 0.827 1.000 0.625 CB 1.054 Z: 13 10.727 1.665 0.619 0.631 1.000 0.750 CB 1.016 12 residues pruned to eliminate duplicates Z: 53 26.242 2.072 0.414 0.458 0.942 0.519 CB 1.377 53 residues pruned to eliminate duplicates Z: 87 40.195 2.081 0.499 0.549 0.953 0.570 CB 1.389 87 residues pruned to eliminate duplicates Z: 21 21.071 2.146 0.507 0.535 0.850 0.650 CB 1.657 21 residues pruned to eliminate duplicates Z: 29 32.436 2.210 0.676 0.574 0.964 0.714 CA 1.597 29 residues pruned to eliminate duplicates Z: 16 33.924 2.056 0.890 0.929 1.000 0.533 CB 1.578 16 residues pruned to eliminate duplicates Z: 16 26.338 2.061 0.409 0.943 1.000 0.867 CB 1.623 16 residues pruned to eliminate duplicates Z: 10 10.877 1.974 0.436 0.766 0.889 0.556 CA 1.137 10 residues pruned to eliminate duplicates Z: 58 49.239 2.209 0.697 0.630 0.930 0.632 CB 1.657 58 residues pruned to eliminate duplicates Z: 22 40.256 2.193 0.970 0.699 1.000 0.810 CB 1.695 22 residues pruned to eliminate duplicates Z: 7 12.561 1.874 0.553 0.611 1.000 0.500 O 1.586 7 residues pruned to eliminate duplicates Z: 10 12.382 1.962 0.470 0.858 0.889 0.778 CA 1.185 10 residues pruned to eliminate duplicates Z: 55 32.056 2.091 0.518 0.503 0.944 0.556 CB 1.451 55 residues pruned to eliminate duplicates Z: 9 7.210 1.825 0.543 0.596 0.625 0.500 CA 1.321 9 residues pruned to eliminate duplicates Z: 13 20.243 1.983 0.546 0.889 0.917 0.333 CB 1.496 13 residues pruned to eliminate duplicates Z: 10 10.284 2.013 0.462 0.565 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 14 29.189 2.142 0.832 0.766 1.000 0.769 CB 1.630 14 residues pruned to eliminate duplicates Z: 21 15.886 1.988 0.426 0.676 1.000 0.700 CB 1.066 21 residues pruned to eliminate duplicates Z: 9 10.701 2.025 0.424 0.871 0.875 0.500 CA 1.093 9 residues pruned to eliminate duplicates Z: 13 13.938 2.043 0.621 0.478 0.917 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 10.304 2.037 0.675 0.296 0.917 0.500 CB 1.195 Z: 13 30.887 2.120 0.818 0.930 1.000 0.583 CB 1.618 13 residues pruned to eliminate duplicates Z: 16 8.412 1.813 0.368 0.362 0.867 0.400 CB 1.172 16 residues pruned to eliminate duplicates Z: 11 8.169 1.749 -0.065 0.570 1.000 0.300 C 1.475 Z: 21 12.214 1.992 0.201 0.337 0.900 0.650 CA 1.514 21 residues pruned to eliminate duplicates Z: 25 26.418 1.997 0.493 0.666 0.917 0.583 CB 1.692 36 residues pruned to eliminate duplicates Z: 56 32.959 2.084 0.563 0.530 0.891 0.582 CB 1.487 56 residues pruned to eliminate duplicates Z: 16 18.547 2.038 0.093 0.931 0.933 0.933 CB 1.611 16 residues pruned to eliminate duplicates Z: 59 47.918 2.193 0.707 0.615 0.966 0.517 CB 1.561 59 residues pruned to eliminate duplicates Z: 22 29.317 2.106 0.598 0.619 1.000 0.571 CB 1.700 22 residues pruned to eliminate duplicates Z: 84 49.540 2.200 0.603 0.549 0.916 0.711 CB 1.604 84 residues pruned to eliminate duplicates Z: 65 35.178 2.101 0.693 0.496 0.906 0.656 CB 1.370 65 residues pruned to eliminate duplicates Z: 16 18.614 1.952 0.673 0.727 1.000 0.667 CB 1.200 16 residues pruned to eliminate duplicates Z: 19 15.897 2.035 0.508 0.586 0.889 0.444 CB 1.265 19 residues pruned to eliminate duplicates Z: 17 39.157 2.209 0.859 0.941 0.938 0.812 CB 1.765 17 residues pruned to eliminate duplicates Z: 28 21.485 2.041 0.683 0.559 0.889 0.556 CB 1.279 13 residues pruned to eliminate duplicates Z: 17 30.148 2.030 0.814 0.916 0.938 0.375 CB 1.542 17 residues pruned to eliminate duplicates Z: 47 28.243 2.141 0.534 0.510 0.870 0.652 CB 1.444 47 residues pruned to eliminate duplicates Z: 8 9.618 1.857 0.632 0.767 0.857 0.714 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 8.192 1.885 0.296 0.748 0.875 0.500 CA 1.086 9 residues pruned to eliminate duplicates Z: 16 28.016 2.089 0.515 0.944 1.000 0.667 CB 1.583 16 residues pruned to eliminate duplicates Z: 35 28.725 2.278 0.584 0.472 0.941 0.676 CB 1.493 35 residues pruned to eliminate duplicates Z: 16 10.435 1.993 0.307 0.332 0.867 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 61 27.658 2.074 0.529 0.408 0.917 0.583 CB 1.353 61 residues pruned to eliminate duplicates Z: 46 28.513 2.149 0.544 0.461 0.867 0.444 CB 1.538 46 residues pruned to eliminate duplicates Z: 12 8.575 1.726 0.318 0.500 0.909 0.727 CA 1.250 12 residues pruned to eliminate duplicates Z: 21 16.064 2.003 0.606 0.510 0.900 0.650 CB 1.228 21 residues pruned to eliminate duplicates Z: 7 10.691 1.766 0.332 0.731 1.000 1.000 CA 1.506 7 residues pruned to eliminate duplicates Z: 106 54.843 2.162 0.626 0.552 0.933 0.695 CB 1.552 106 residues pruned to eliminate duplicates Z: 58 35.997 2.154 0.590 0.535 0.947 0.596 CB 1.420 58 residues pruned to eliminate duplicates Z: 13 17.911 2.067 0.187 0.912 1.000 0.833 CA 1.492 13 residues pruned to eliminate duplicates Z: 17 41.824 2.205 0.971 0.933 0.938 0.625 CA 1.790 17 residues pruned to eliminate duplicates Z: 8 4.542 1.719 0.080 0.458 0.857 0.429 N 1.126 Z: 13 12.033 2.035 0.317 0.657 0.833 0.583 CA 1.345 13 residues pruned to eliminate duplicates Z: 13 7.022 1.861 0.463 0.301 0.750 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 6 3.915 1.659 0.275 0.430 0.800 0.400 CB 1.112 Z: 9 6.670 1.705 0.368 0.513 0.625 0.500 CA 1.597 9 residues pruned to eliminate duplicates Z: 13 8.832 2.033 0.512 0.345 0.917 0.583 CB 1.071 18 residues pruned to eliminate duplicates Z: 62 36.814 2.140 0.657 0.501 0.967 0.672 CB 1.374 62 residues pruned to eliminate duplicates Z: 9 8.246 1.814 -0.052 0.577 1.000 0.250 C 1.573 Z: 12 15.788 2.094 0.599 0.621 0.909 0.727 CA 1.396 12 residues pruned to eliminate duplicates Z: 6 5.182 1.849 0.330 0.662 1.000 0.600 CB 0.811 6 residues pruned to eliminate duplicates Z: 12 23.973 2.175 0.709 0.627 1.000 1.000 CB 1.725 12 residues pruned to eliminate duplicates Z: 9 10.836 1.967 0.483 0.817 0.750 0.625 CA 1.330 9 residues pruned to eliminate duplicates Z: 47 29.924 2.117 0.545 0.495 0.957 0.522 CB 1.417 47 residues pruned to eliminate duplicates Z: 77 38.020 2.137 0.468 0.528 0.908 0.539 CB 1.489 77 residues pruned to eliminate duplicates Z: 9 13.855 1.887 0.912 0.796 0.875 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 11 18.209 2.189 0.751 0.486 1.000 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 37 31.405 2.115 0.333 0.630 1.000 0.639 CB 1.644 37 residues pruned to eliminate duplicates Z: 29 23.708 2.147 0.454 0.419 0.964 0.536 CA 1.620 29 residues pruned to eliminate duplicates Z: 12 11.745 2.018 0.366 0.423 0.909 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 8 8.373 2.122 0.098 0.890 1.000 1.000 CB 0.977 8 residues pruned to eliminate duplicates Z: 62 50.033 2.118 0.805 0.651 0.951 0.623 CB 1.531 62 residues pruned to eliminate duplicates Z: 15 18.501 1.896 0.946 0.532 1.000 0.714 CB 1.298 15 residues pruned to eliminate duplicates Z: 38 28.686 2.043 0.475 0.696 0.865 0.541 CB 1.513 38 residues pruned to eliminate duplicates Z: 13 23.243 2.055 0.583 0.922 1.000 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 25 29.841 2.046 0.821 0.631 0.917 0.792 CB 1.577 25 residues pruned to eliminate duplicates Z: 50 34.385 2.190 0.462 0.542 0.939 0.653 CB 1.568 50 residues pruned to eliminate duplicates Z: 26 13.724 2.106 0.295 0.369 0.880 0.560 CB 1.316 26 residues pruned to eliminate duplicates Z: 58 36.597 2.111 0.495 0.557 0.947 0.614 CB 1.534 58 residues pruned to eliminate duplicates Z: 15 14.050 1.942 -0.087 0.913 1.000 0.857 CA 1.499 15 residues pruned to eliminate duplicates Z: 44 22.670 2.032 0.599 0.457 0.860 0.465 CB 1.292 41 residues pruned to eliminate duplicates Z: 18 14.735 2.038 0.435 0.450 0.882 0.765 CB 1.458 18 residues pruned to eliminate duplicates Z: 105 50.027 2.163 0.568 0.541 0.913 0.673 CB 1.521 105 residues pruned to eliminate duplicates Z: 8 6.445 2.084 0.112 0.741 0.714 0.571 CA 1.186 8 residues pruned to eliminate duplicates Z: 20 25.740 2.149 0.643 0.593 0.947 0.684 CB 1.614 21 residues pruned to eliminate duplicates Z: 47 30.901 2.145 0.479 0.504 0.978 0.543 CB 1.462 48 residues pruned to eliminate duplicates Z: 6 5.742 1.883 0.098 0.614 0.800 0.600 CB 1.393 6 residues pruned to eliminate duplicates Z: 11 15.471 2.021 0.520 0.606 1.000 0.900 CB 1.440 11 residues pruned to eliminate duplicates Z: 18 7.342 1.819 0.528 0.345 0.824 0.412 CB 0.921 18 residues pruned to eliminate duplicates Z: 13 15.248 1.934 0.411 0.603 1.000 0.833 CA 1.463 13 residues pruned to eliminate duplicates Z: 26 12.707 1.905 0.410 0.429 0.880 0.480 CB 1.157 26 residues pruned to eliminate duplicates Z: 22 32.439 2.167 0.706 0.621 1.000 0.810 CA 1.708 22 residues pruned to eliminate duplicates Z: 21 25.830 2.126 0.464 0.669 1.000 0.800 CB 1.588 21 residues pruned to eliminate duplicates Z: 76 38.717 2.157 0.431 0.545 0.907 0.560 CB 1.529 76 residues pruned to eliminate duplicates Z: 9 9.339 1.921 -0.191 0.739 1.000 0.625 CB 1.714 9 residues pruned to eliminate duplicates Z: 9 4.662 1.854 -0.335 0.640 1.000 0.875 CB 1.173 Z: 48 30.973 2.107 0.558 0.520 0.957 0.596 CB 1.409 48 residues pruned to eliminate duplicates Z: 38 28.614 2.095 0.375 0.651 0.892 0.541 CB 1.591 38 residues pruned to eliminate duplicates Z: 14 13.961 1.942 0.078 0.886 0.923 0.769 CA 1.446 14 residues pruned to eliminate duplicates Z: 105 53.642 2.161 0.686 0.554 0.913 0.663 CB 1.499 105 residues pruned to eliminate duplicates Z: 13 7.606 1.828 0.313 0.465 0.917 0.667 CB 1.034 13 residues pruned to eliminate duplicates Z: 8 6.777 2.076 0.245 0.799 0.714 0.429 CA 1.068 8 residues pruned to eliminate duplicates Z: 60 27.056 1.976 0.425 0.571 0.847 0.492 CB 1.379 60 residues pruned to eliminate duplicates Z: 12 9.278 1.705 0.728 0.580 0.909 0.636 CB 0.967 12 residues pruned to eliminate duplicates Z: 6 6.297 1.858 0.206 0.546 0.800 0.800 CA 1.501 6 residues pruned to eliminate duplicates Z: 11 14.464 2.002 0.474 0.633 0.900 0.800 CB 1.520 11 residues pruned to eliminate duplicates Z: 9 6.319 1.719 -0.063 0.607 0.875 0.500 CB 1.431 Z: 17 18.320 2.006 0.070 0.884 1.000 0.875 CB 1.540 17 residues pruned to eliminate duplicates Z: 8 9.936 1.692 0.395 0.794 1.000 0.857 CA 1.229 8 residues pruned to eliminate duplicates Z: 8 14.846 2.121 0.677 0.866 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 22 11.829 1.963 0.609 0.374 0.857 0.524 CB 1.091 22 residues pruned to eliminate duplicates Z: 9 9.286 1.894 0.106 0.735 0.875 0.375 C 1.450 9 residues pruned to eliminate duplicates Z: 7 7.194 1.838 0.400 0.522 0.833 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 50 32.632 2.094 0.478 0.519 0.918 0.531 CB 1.611 50 residues pruned to eliminate duplicates Z: 6 13.367 1.969 0.498 0.893 1.000 1.000 CB 1.455 Z: 14 12.088 1.978 0.426 0.454 0.846 0.538 CB 1.472 14 residues pruned to eliminate duplicates Z: 17 11.839 2.006 0.474 0.356 0.812 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 16 27.775 2.102 0.522 0.947 1.000 0.867 CB 1.549 16 residues pruned to eliminate duplicates Z: 46 34.823 2.053 0.647 0.635 0.911 0.711 CB 1.485 46 residues pruned to eliminate duplicates Z: 8 6.722 1.799 0.212 0.819 1.000 0.571 CB 0.883 8 residues pruned to eliminate duplicates Z: 12 17.543 2.196 0.354 0.643 1.000 0.636 CA 1.556 12 residues pruned to eliminate duplicates Z: 23 32.018 2.143 0.800 0.657 0.955 0.818 CB 1.602 23 residues pruned to eliminate duplicates Z: 8 6.182 1.843 0.435 0.684 0.714 0.571 CA 1.044 8 residues pruned to eliminate duplicates Z: 38 35.488 2.101 0.781 0.498 0.946 0.595 CB 1.651 38 residues pruned to eliminate duplicates Z: 16 16.352 2.061 0.513 0.505 0.867 0.600 CA 1.555 16 residues pruned to eliminate duplicates Z: 80 40.688 2.093 0.494 0.569 0.937 0.620 CB 1.462 80 residues pruned to eliminate duplicates Z: 16 38.334 2.253 0.893 0.912 0.933 0.600 CB 1.761 16 residues pruned to eliminate duplicates Z: 19 12.855 1.812 0.648 0.538 0.889 0.611 CB 1.100 19 residues pruned to eliminate duplicates Z: 8 13.633 1.976 0.573 0.838 1.000 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 21 15.393 1.928 0.558 0.632 0.900 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 59 33.880 2.027 0.653 0.523 0.845 0.552 CB 1.536 59 residues pruned to eliminate duplicates Z: 8 4.970 1.608 0.143 0.844 1.000 0.857 CB 0.761 8 residues pruned to eliminate duplicates Z: 16 16.785 2.068 0.702 0.585 0.867 0.600 CA 1.310 16 residues pruned to eliminate duplicates Z: 21 13.473 1.954 0.494 0.661 0.950 0.600 CB 0.936 20 residues pruned to eliminate duplicates Z: 17 18.183 2.023 0.786 0.510 0.875 0.688 CB 1.423 17 residues pruned to eliminate duplicates Z: 10 4.491 1.596 0.820 0.291 0.778 0.667 CB 0.838 Z: 33 18.840 2.010 0.468 0.526 0.906 0.625 CB 1.214 33 residues pruned to eliminate duplicates Z: 49 45.676 2.197 0.749 0.636 0.938 0.521 CB 1.611 49 residues pruned to eliminate duplicates Z: 27 21.394 2.137 0.407 0.424 0.923 0.500 CB 1.635 27 residues pruned to eliminate duplicates Z: 14 11.465 1.878 0.278 0.559 0.923 0.692 CB 1.355 13 residues pruned to eliminate duplicates Z: 11 3.164 1.638 0.016 0.307 0.700 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 86 56.043 2.215 0.693 0.584 0.918 0.682 CB 1.629 86 residues pruned to eliminate duplicates Z: 6 3.662 1.737 -0.294 0.779 0.800 0.800 CA 1.305 6 residues pruned to eliminate duplicates Z: 31 14.847 1.879 0.289 0.465 0.967 0.400 CB 1.200 31 residues pruned to eliminate duplicates Z: 17 27.041 2.142 0.568 0.869 0.875 0.375 CB 1.681 17 residues pruned to eliminate duplicates Z: 6 6.277 1.770 0.148 0.878 1.000 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 4.654 1.907 0.182 0.359 0.800 0.400 N 1.344 6 residues pruned to eliminate duplicates Z: 33 22.958 2.012 0.518 0.573 0.781 0.375 CB 1.585 33 residues pruned to eliminate duplicates Z: 36 35.336 2.255 0.707 0.518 0.971 0.714 CB 1.569 36 residues pruned to eliminate duplicates Z: 12 15.245 2.012 0.967 0.492 0.909 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 9 12.867 1.894 0.730 0.828 0.875 0.375 CA 1.195 9 residues pruned to eliminate duplicates Z: 7 11.029 2.082 0.588 0.772 1.000 0.500 CA 1.071 7 residues pruned to eliminate duplicates Z: 19 20.507 2.208 0.571 0.519 0.944 0.722 CB 1.448 19 residues pruned to eliminate duplicates Z: 47 31.865 2.124 0.654 0.523 0.913 0.587 CB 1.432 47 residues pruned to eliminate duplicates Z: 8 11.488 1.816 0.506 0.739 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 61 47.584 2.163 0.656 0.602 0.967 0.567 CB 1.610 61 residues pruned to eliminate duplicates Z: 13 13.807 1.978 0.333 0.561 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 7 2.227 1.729 0.051 0.417 0.667 0.333 CB 0.818 Z: 11 9.974 1.919 0.186 0.511 0.900 0.300 CA 1.523 11 residues pruned to eliminate duplicates Z: 48 32.007 2.150 0.459 0.529 0.957 0.638 CB 1.511 62 residues pruned to eliminate duplicates Z: 16 12.098 1.872 0.570 0.403 0.800 0.667 CB 1.471 16 residues pruned to eliminate duplicates Z: 57 31.511 2.095 0.587 0.512 0.929 0.714 CB 1.347 57 residues pruned to eliminate duplicates Z: 23 18.198 1.948 0.605 0.542 0.818 0.500 CB 1.455 23 residues pruned to eliminate duplicates Z: 9 14.075 1.978 0.126 0.879 1.000 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 8 16.456 2.054 0.537 0.810 1.000 0.571 CA 1.503 8 residues pruned to eliminate duplicates Z: 7 9.664 1.907 0.498 0.673 1.000 0.500 CA 1.177 7 residues pruned to eliminate duplicates Z: 12 17.210 2.074 0.729 0.621 0.909 0.636 CA 1.420 12 residues pruned to eliminate duplicates Z: 7 5.797 1.478 1.012 0.561 0.833 0.833 CA 0.900 7 residues pruned to eliminate duplicates Z: 26 22.061 1.996 0.684 0.561 0.960 0.560 CB 1.289 26 residues pruned to eliminate duplicates Z: 45 33.294 2.165 0.593 0.539 0.955 0.568 CB 1.468 45 residues pruned to eliminate duplicates Z: 14 10.989 1.798 0.497 0.538 0.846 0.538 CA 1.289 14 residues pruned to eliminate duplicates Z: 12 11.613 2.014 0.143 0.556 0.909 0.364 CA 1.584 Z: 7 4.494 1.823 0.033 0.837 0.833 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 8 4.158 1.629 0.170 0.274 0.857 0.571 CB 1.242 Z: 6 9.071 1.961 0.497 0.840 1.000 1.000 CB 1.032 5 residues pruned to eliminate duplicates Z: 9 13.594 1.903 0.446 0.827 1.000 0.875 CB 1.317 9 residues pruned to eliminate duplicates Z: 7 5.730 1.790 0.060 0.882 1.000 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 47 29.952 2.118 0.569 0.490 0.935 0.478 CB 1.437 47 residues pruned to eliminate duplicates Z: 16 11.776 1.991 0.572 0.350 0.933 0.533 CB 1.224 16 residues pruned to eliminate duplicates Z: 30 11.818 1.950 0.435 0.354 0.828 0.483 CB 1.110 30 residues pruned to eliminate duplicates Z: 13 8.612 1.892 0.382 0.467 0.750 0.417 CB 1.311 13 residues pruned to eliminate duplicates Z: 9 7.444 1.763 -0.028 0.704 0.875 0.625 CB 1.458 9 residues pruned to eliminate duplicates Z: 44 29.184 2.144 0.534 0.535 0.930 0.581 CB 1.405 44 residues pruned to eliminate duplicates Z: 12 21.905 2.120 0.698 0.642 1.000 0.909 CB 1.607 12 residues pruned to eliminate duplicates Z: 54 32.387 2.063 0.723 0.507 0.906 0.547 CB 1.372 54 residues pruned to eliminate duplicates Z: 9 5.741 1.651 0.047 0.368 1.000 0.500 CB 1.353 9 residues pruned to eliminate duplicates Z: 20 14.575 2.071 0.261 0.426 0.947 0.474 CA 1.460 20 residues pruned to eliminate duplicates Z: 7 2.525 1.371 0.327 0.251 0.833 0.333 CB 0.905 Z: 12 5.052 1.751 0.177 0.394 0.727 0.545 CB 1.137 12 residues pruned to eliminate duplicates Z: 8 4.528 1.790 0.075 0.771 0.714 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 14 14.334 1.992 0.636 0.457 0.923 0.769 CA 1.381 14 residues pruned to eliminate duplicates Z: 15 14.071 1.991 0.436 0.549 0.857 0.643 CA 1.463 15 residues pruned to eliminate duplicates Z: 6 4.360 1.662 0.043 0.544 1.000 0.600 CB 1.078 7 residues pruned to eliminate duplicates Z: 21 10.122 1.773 0.254 0.508 0.800 0.450 CB 1.262 21 residues pruned to eliminate duplicates Z: 8 4.168 1.901 -0.264 0.414 1.000 0.714 CB 1.233 5 residues pruned to eliminate duplicates Z: 16 21.608 2.034 0.651 0.892 0.800 0.333 CB 1.492 16 residues pruned to eliminate duplicates Z: 18 18.354 2.042 0.652 0.515 0.882 0.647 CA 1.473 18 residues pruned to eliminate duplicates Z: 39 27.791 2.099 0.660 0.487 0.921 0.553 CB 1.423 39 residues pruned to eliminate duplicates Z: 6 4.474 1.731 0.318 0.283 0.800 0.800 N 1.400 Z: 51 34.471 2.059 0.586 0.530 0.920 0.480 CB 1.576 51 residues pruned to eliminate duplicates Z: 9 9.183 1.819 0.315 0.812 1.000 0.625 CB 1.034 9 residues pruned to eliminate duplicates Z: 19 22.899 1.978 0.845 0.452 0.944 0.722 CB 1.645 19 residues pruned to eliminate duplicates Z: 44 36.402 2.139 0.480 0.641 0.953 0.512 CB 1.612 44 residues pruned to eliminate duplicates Z: 104 48.948 2.120 0.594 0.558 0.922 0.660 CB 1.463 104 residues pruned to eliminate duplicates Z: 22 17.759 1.952 0.638 0.452 0.905 0.381 CB 1.407 21 residues pruned to eliminate duplicates Z: 29 27.797 2.160 0.649 0.487 0.929 0.643 CB 1.609 29 residues pruned to eliminate duplicates Z: 14 10.342 1.876 0.238 0.453 0.846 0.231 CB 1.530 14 residues pruned to eliminate duplicates Z: 8 3.967 1.846 -0.302 0.610 1.000 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 7 6.033 1.790 0.378 0.373 0.833 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 47 40.811 2.127 0.660 0.636 0.935 0.609 CB 1.605 47 residues pruned to eliminate duplicates Z: 55 35.184 2.126 0.622 0.546 0.870 0.667 CB 1.525 55 residues pruned to eliminate duplicates Z: 24 28.927 2.086 0.739 0.698 0.913 0.348 CB 1.519 24 residues pruned to eliminate duplicates Z: 54 40.613 2.101 0.790 0.575 0.925 0.528 CB 1.492 54 residues pruned to eliminate duplicates Z: 13 10.289 1.951 0.269 0.586 0.750 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 14 7.558 1.768 0.271 0.594 0.769 0.462 CB 1.109 14 residues pruned to eliminate duplicates Z: 30 26.200 2.173 0.592 0.445 0.897 0.690 CB 1.660 30 residues pruned to eliminate duplicates Z: 25 13.285 1.818 0.532 0.339 0.833 0.542 CB 1.392 20 residues pruned to eliminate duplicates Z: 56 46.082 2.172 0.725 0.622 0.945 0.600 CB 1.563 56 residues pruned to eliminate duplicates Z: 11 20.037 2.124 0.332 0.908 1.000 0.900 CA 1.590 11 residues pruned to eliminate duplicates Z: 59 47.949 2.177 0.715 0.601 0.931 0.638 CB 1.646 59 residues pruned to eliminate duplicates Z: 11 8.401 1.759 0.547 0.619 1.000 0.900 CB 0.872 11 residues pruned to eliminate duplicates Z: 10 9.839 1.772 0.533 0.856 0.889 0.556 CB 1.001 10 residues pruned to eliminate duplicates Z: 10 14.045 1.929 0.843 0.684 0.889 0.778 CB 1.251 10 residues pruned to eliminate duplicates Z: 13 12.656 1.937 0.346 0.547 1.000 0.833 CB 1.338 13 residues pruned to eliminate duplicates Z: 32 27.333 1.996 0.549 0.691 0.968 0.774 CB 1.377 32 residues pruned to eliminate duplicates Z: 14 8.665 2.056 0.403 0.368 0.846 0.538 CB 1.134 14 residues pruned to eliminate duplicates Z: 15 6.210 1.611 0.064 0.491 0.857 0.571 CB 1.141 Z: 8 5.903 1.645 0.093 0.855 1.000 0.857 CB 0.916 8 residues pruned to eliminate duplicates Z: 13 11.849 1.726 0.654 0.654 0.917 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 12 10.132 1.708 0.555 0.596 1.000 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 47 32.631 2.120 0.526 0.514 0.978 0.609 CB 1.499 47 residues pruned to eliminate duplicates Z: 30 33.938 2.199 0.646 0.665 0.931 0.552 CB 1.606 30 residues pruned to eliminate duplicates Z: 17 19.942 1.900 0.422 0.853 0.938 0.812 CB 1.455 17 residues pruned to eliminate duplicates Z: 28 31.303 2.184 0.478 0.605 1.000 0.630 CA 1.689 28 residues pruned to eliminate duplicates Z: 11 7.962 1.785 0.625 0.573 0.800 0.600 CB 1.011 Z: 8 6.855 1.897 -0.302 0.701 1.000 0.571 CB 1.629 8 residues pruned to eliminate duplicates Z: 12 3.592 1.703 0.210 0.299 0.727 0.545 CB 0.905 12 residues pruned to eliminate duplicates Z: 38 33.792 2.101 0.591 0.661 0.892 0.541 CB 1.605 38 residues pruned to eliminate duplicates Z: 11 14.702 2.042 0.350 0.619 1.000 0.800 CB 1.508 11 residues pruned to eliminate duplicates Z: 92 53.910 2.181 0.656 0.549 0.945 0.681 CB 1.579 92 residues pruned to eliminate duplicates Z: 71 38.289 2.108 0.534 0.555 0.886 0.543 CB 1.514 71 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 18.548 2.108 0.578 0.456 0.938 0.750 CA 1.556 17 residues pruned to eliminate duplicates Z: 17 16.437 2.058 0.366 0.526 0.938 0.688 CB 1.519 17 residues pruned to eliminate duplicates Z: 22 18.451 2.023 0.496 0.442 0.952 0.619 CA 1.483 23 residues pruned to eliminate duplicates 6 1.478 1.633 0.349 0.268 0.600 0.600 CA 0.651 ? Z: 8 10.450 1.874 0.574 0.783 1.000 0.571 CB 1.044 8 residues pruned to eliminate duplicates Z: 8 8.003 1.750 0.428 0.688 0.857 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 6.299 1.749 0.385 0.579 0.889 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 9 6.110 1.847 0.121 0.648 0.875 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 5.870 1.899 -0.021 0.734 1.000 0.714 CB 0.967 8 residues pruned to eliminate duplicates Z: 8 9.928 1.935 0.400 0.711 1.000 0.429 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 2.887 1.255 0.874 0.281 0.800 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 13 14.988 1.946 0.383 0.632 1.000 0.833 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 13.209 2.019 0.402 0.507 0.917 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 19 18.742 2.163 0.352 0.548 0.944 0.722 CB 1.526 19 residues pruned to eliminate duplicates Z: 20 20.859 2.158 0.544 0.503 0.947 0.684 CB 1.511 21 residues pruned to eliminate duplicates Z: 6 4.862 1.804 0.516 0.297 0.800 0.800 CA 1.248 6 residues pruned to eliminate duplicates Z: 11 12.212 1.997 0.566 0.486 0.900 0.700 CB 1.393 11 residues pruned to eliminate duplicates Z: 9 14.939 2.196 0.528 0.587 0.875 0.750 CB 1.655 9 residues pruned to eliminate duplicates Z: 10 12.757 2.103 0.575 0.462 0.889 0.667 CA 1.501 10 residues pruned to eliminate duplicates Z: 12 13.166 2.140 0.407 0.461 0.909 0.636 CB 1.509 12 residues pruned to eliminate duplicates Z: 21 31.406 2.173 0.727 0.648 0.950 0.700 CB 1.717 21 residues pruned to eliminate duplicates Z: 12 17.811 2.077 0.110 0.881 1.000 0.818 CA 1.687 12 residues pruned to eliminate duplicates Z: 22 30.288 2.110 0.626 0.646 1.000 0.619 CB 1.682 21 residues pruned to eliminate duplicates Z: 13 18.269 2.060 0.154 0.909 1.000 0.750 CA 1.575 13 residues pruned to eliminate duplicates Z: 21 31.134 2.151 0.790 0.629 0.950 0.600 CB 1.686 21 residues pruned to eliminate duplicates Z: 21 30.221 2.189 0.528 0.639 1.000 0.700 CA 1.773 22 residues pruned to eliminate duplicates Z: 14 17.951 1.973 0.189 0.860 1.000 0.692 CB 1.560 14 residues pruned to eliminate duplicates Z: 21 33.018 2.171 0.731 0.635 1.000 0.650 CB 1.731 21 residues pruned to eliminate duplicates Z: 21 30.815 2.177 0.720 0.635 0.950 0.700 CB 1.706 21 residues pruned to eliminate duplicates Z: 22 28.649 2.103 0.735 0.619 0.952 0.619 CB 1.608 22 residues pruned to eliminate duplicates Z: 21 30.933 2.189 0.702 0.635 0.950 0.650 CB 1.721 21 residues pruned to eliminate duplicates Z: 21 31.183 2.173 0.671 0.619 1.000 0.650 CB 1.715 21 residues pruned to eliminate duplicates Z: 40 26.144 1.891 0.720 0.511 0.923 0.564 CB 1.380 49 residues pruned to eliminate duplicates Z: 7 9.789 1.954 1.031 0.411 0.833 0.667 CB 1.326 7 residues pruned to eliminate duplicates Z: 22 26.331 2.090 0.709 0.621 0.905 0.762 CB 1.585 22 residues pruned to eliminate duplicates Z: 21 30.702 2.182 0.733 0.635 0.950 0.600 CB 1.683 21 residues pruned to eliminate duplicates Z: 21 29.747 2.146 0.654 0.655 0.950 0.750 CA 1.707 21 residues pruned to eliminate duplicates Z: 21 31.108 2.178 0.748 0.657 0.950 0.750 CB 1.662 21 residues pruned to eliminate duplicates Z: 22 27.292 2.091 0.704 0.627 0.952 0.667 CB 1.558 22 residues pruned to eliminate duplicates Z: 23 35.398 2.180 1.124 0.618 0.955 0.727 CB 1.527 23 residues pruned to eliminate duplicates Z: 13 29.936 2.124 0.752 0.931 1.000 0.917 CA 1.622 13 residues pruned to eliminate duplicates Z: 13 22.756 2.091 0.463 0.907 1.000 0.750 CA 1.526 13 residues pruned to eliminate duplicates Z: 13 33.775 2.154 0.880 0.922 1.000 0.667 CA 1.693 13 residues pruned to eliminate duplicates Z: 35 40.250 2.189 0.893 0.615 0.971 0.794 CB 1.539 35 residues pruned to eliminate duplicates Z: 23 34.623 2.168 1.004 0.614 1.000 0.818 CB 1.525 23 residues pruned to eliminate duplicates Z: 23 35.437 2.171 1.065 0.623 0.955 0.682 CB 1.572 23 residues pruned to eliminate duplicates Z: 22 39.894 2.204 1.175 0.618 0.952 0.762 CB 1.706 22 residues pruned to eliminate duplicates Z: 23 36.774 2.191 1.146 0.613 0.955 0.773 CB 1.570 23 residues pruned to eliminate duplicates Z: 23 35.371 2.182 1.102 0.608 0.955 0.682 CB 1.554 23 residues pruned to eliminate duplicates Z: 35 44.824 2.173 1.018 0.633 1.000 0.765 CB 1.547 35 residues pruned to eliminate duplicates Z: 23 38.665 2.194 1.191 0.635 0.955 0.727 CB 1.582 23 residues pruned to eliminate duplicates Z: 23 34.346 2.184 1.035 0.612 0.955 0.773 CB 1.553 23 residues pruned to eliminate duplicates Z: 23 34.188 2.160 0.929 0.645 0.955 0.773 CB 1.600 23 residues pruned to eliminate duplicates Z: 23 34.657 2.194 1.012 0.608 0.955 0.682 CB 1.582 23 residues pruned to eliminate duplicates Z: 23 33.261 2.144 0.906 0.596 0.955 0.864 CB 1.658 23 residues pruned to eliminate duplicates Z: 23 32.977 2.143 0.921 0.629 0.955 0.773 CB 1.585 23 residues pruned to eliminate duplicates Z: 23 33.208 2.162 0.910 0.608 0.955 0.773 CB 1.621 23 residues pruned to eliminate duplicates Z: 23 33.294 2.148 0.828 0.620 1.000 0.864 CB 1.614 23 residues pruned to eliminate duplicates Z: 36 39.035 2.159 0.821 0.610 0.971 0.829 CB 1.557 36 residues pruned to eliminate duplicates Z: 36 37.161 2.145 0.841 0.555 0.971 0.800 CB 1.552 36 residues pruned to eliminate duplicates Z: 35 40.745 2.172 0.866 0.602 1.000 0.824 CB 1.564 35 residues pruned to eliminate duplicates Z: 12 21.434 2.220 0.610 0.575 1.000 0.909 CB 1.681 12 residues pruned to eliminate duplicates Z: 13 19.080 2.135 0.685 0.516 0.917 0.833 CB 1.644 13 residues pruned to eliminate duplicates Z: 14 15.212 2.074 0.479 0.492 0.923 0.615 CB 1.502 14 residues pruned to eliminate duplicates Z: 34 35.024 2.181 0.843 0.547 0.909 0.758 CB 1.594 34 residues pruned to eliminate duplicates Z: 11 22.005 2.227 0.823 0.541 1.000 0.900 CB 1.647 11 residues pruned to eliminate duplicates Z: 12 21.184 2.204 0.598 0.568 1.000 0.818 CB 1.698 12 residues pruned to eliminate duplicates Z: 13 19.199 2.143 0.749 0.485 0.917 0.833 CB 1.637 13 residues pruned to eliminate duplicates Z: 11 20.125 2.177 0.618 0.624 1.000 1.000 CB 1.607 11 residues pruned to eliminate duplicates Z: 12 21.165 2.070 0.853 0.539 0.909 0.909 C 1.761 12 residues pruned to eliminate duplicates Z: 11 22.572 2.278 0.794 0.545 1.000 1.000 CB 1.671 11 residues pruned to eliminate duplicates Z: 121 58.027 2.193 0.631 0.521 0.933 0.658 CB 1.554 121 residues pruned to eliminate duplicates Z: 97 50.015 2.157 0.669 0.485 0.938 0.583 CB 1.536 97 residues pruned to eliminate duplicates Z: 113 58.171 2.159 0.761 0.545 0.929 0.696 CB 1.489 113 residues pruned to eliminate duplicates Z: 55 27.428 2.016 0.470 0.459 0.944 0.593 CB 1.391 55 residues pruned to eliminate duplicates Z: 13 5.834 1.794 0.569 0.424 0.667 0.500 CB 0.971 13 residues pruned to eliminate duplicates Z: 35 23.505 2.012 0.510 0.564 0.912 0.706 CB 1.368 35 residues pruned to eliminate duplicates Z: 12 7.233 1.877 0.406 0.431 0.909 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 13 6.679 1.855 0.380 0.400 0.917 0.667 CB 0.913 13 residues pruned to eliminate duplicates Z: 42 27.318 1.989 0.551 0.568 0.927 0.610 CB 1.397 42 residues pruned to eliminate duplicates Z: 52 32.411 2.125 0.545 0.490 0.961 0.667 CB 1.454 52 residues pruned to eliminate duplicates Z: 39 18.704 1.913 0.433 0.570 0.921 0.658 CB 1.123 39 residues pruned to eliminate duplicates Z: 57 37.916 2.125 0.690 0.543 0.964 0.661 CB 1.404 57 residues pruned to eliminate duplicates Z: 23 25.652 2.039 0.560 0.634 1.000 0.682 CB 1.516 23 residues pruned to eliminate duplicates Z: 79 45.894 2.165 0.607 0.532 0.962 0.654 CB 1.505 79 residues pruned to eliminate duplicates Z: 51 27.799 2.101 0.515 0.482 0.900 0.600 CB 1.398 51 residues pruned to eliminate duplicates Z: 33 25.342 2.021 0.552 0.597 0.938 0.719 CB 1.389 33 residues pruned to eliminate duplicates Z: 74 47.356 2.157 0.757 0.524 0.932 0.616 CB 1.533 74 residues pruned to eliminate duplicates Z: 32 24.042 2.047 0.489 0.613 0.903 0.710 CB 1.410 32 residues pruned to eliminate duplicates Z: 52 35.302 2.149 0.704 0.503 0.941 0.627 CB 1.430 52 residues pruned to eliminate duplicates Z: 72 45.600 2.172 0.684 0.504 0.930 0.676 CB 1.585 72 residues pruned to eliminate duplicates Z: 38 33.801 2.198 0.741 0.453 0.946 0.541 CB 1.610 38 residues pruned to eliminate duplicates Z: 106 50.245 2.169 0.606 0.538 0.914 0.638 CB 1.483 106 residues pruned to eliminate duplicates Z: 73 42.796 2.163 0.675 0.519 0.931 0.583 CB 1.469 73 residues pruned to eliminate duplicates Z: 29 25.533 2.149 0.581 0.425 0.893 0.643 CA 1.721 29 residues pruned to eliminate duplicates Z: 105 58.087 2.169 0.693 0.572 0.962 0.740 CB 1.504 105 residues pruned to eliminate duplicates Z: 27 23.408 2.250 0.565 0.392 0.885 0.500 CB 1.651 27 residues pruned to eliminate duplicates Z: 110 52.307 2.179 0.589 0.506 0.945 0.578 CB 1.523 110 residues pruned to eliminate duplicates Z: 77 43.215 2.133 0.669 0.517 0.934 0.697 CB 1.465 77 residues pruned to eliminate duplicates Z: 89 46.174 2.159 0.625 0.501 0.932 0.636 CB 1.504 89 residues pruned to eliminate duplicates Z: 105 53.670 2.174 0.629 0.564 0.933 0.731 CB 1.497 105 residues pruned to eliminate duplicates Z: 80 52.511 2.233 0.671 0.543 0.949 0.722 CB 1.600 80 residues pruned to eliminate duplicates Z: 72 52.768 2.233 0.753 0.530 0.944 0.704 CB 1.646 72 residues pruned to eliminate duplicates Z: 43 28.109 2.176 0.588 0.395 0.952 0.548 CB 1.474 43 residues pruned to eliminate duplicates Z: 56 33.768 2.185 0.556 0.524 0.909 0.636 CB 1.439 56 residues pruned to eliminate duplicates Z: 38 31.544 2.179 0.665 0.449 0.946 0.541 CB 1.593 38 residues pruned to eliminate duplicates Z: 92 46.110 2.168 0.629 0.513 0.934 0.637 CB 1.446 92 residues pruned to eliminate duplicates Z: 125 54.306 2.178 0.595 0.529 0.911 0.573 CB 1.496 125 residues pruned to eliminate duplicates Z: 51 44.793 2.154 0.652 0.626 0.940 0.740 CA 1.683 51 residues pruned to eliminate duplicates Z: 50 43.584 2.206 0.682 0.608 0.939 0.633 CB 1.613 50 residues pruned to eliminate duplicates Z: 52 44.076 2.176 0.696 0.620 0.902 0.745 CA 1.656 52 residues pruned to eliminate duplicates Z: 84 43.274 2.106 0.589 0.513 0.940 0.566 CB 1.492 84 residues pruned to eliminate duplicates Z: 49 48.337 2.236 0.796 0.635 0.917 0.667 CB 1.670 49 residues pruned to eliminate duplicates Z: 61 48.988 2.133 0.710 0.622 0.983 0.650 CB 1.572 61 residues pruned to eliminate duplicates Z: 50 46.841 2.198 0.735 0.637 0.939 0.612 CB 1.643 50 residues pruned to eliminate duplicates Z: 51 47.325 2.214 0.682 0.634 0.920 0.680 CB 1.723 51 residues pruned to eliminate duplicates Z: 51 50.645 2.205 0.777 0.635 0.960 0.640 CB 1.677 51 residues pruned to eliminate duplicates Z: 56 46.341 2.169 0.698 0.608 0.945 0.618 CB 1.621 56 residues pruned to eliminate duplicates Z: 50 47.866 2.225 0.747 0.619 0.939 0.551 CB 1.675 50 residues pruned to eliminate duplicates Z: 59 47.999 2.202 0.716 0.583 0.931 0.483 CB 1.655 59 residues pruned to eliminate duplicates Z: 74 53.688 2.172 0.867 0.619 0.918 0.589 CB 1.509 74 residues pruned to eliminate duplicates Z: 52 42.403 2.167 0.805 0.610 0.882 0.529 CB 1.549 52 residues pruned to eliminate duplicates Z: 80 43.149 2.139 0.627 0.524 0.937 0.506 CB 1.455 80 residues pruned to eliminate duplicates Z: 78 42.075 2.144 0.736 0.513 0.857 0.455 CB 1.483 78 residues pruned to eliminate duplicates Z: 51 50.223 2.213 0.798 0.640 0.960 0.660 CB 1.630 51 residues pruned to eliminate duplicates Z: 51 47.745 2.170 0.890 0.635 0.940 0.520 CB 1.544 51 residues pruned to eliminate duplicates Z: 50 46.979 2.190 0.829 0.647 0.918 0.592 CB 1.590 50 residues pruned to eliminate duplicates Z: 52 51.282 2.179 0.868 0.632 0.941 0.549 CB 1.656 52 residues pruned to eliminate duplicates Z: 80 56.080 2.219 0.765 0.575 0.962 0.595 CB 1.558 80 residues pruned to eliminate duplicates Z: 50 48.332 2.158 0.797 0.662 0.980 0.551 CB 1.564 50 residues pruned to eliminate duplicates Z: 31 25.534 2.095 0.705 0.510 0.867 0.667 CB 1.491 31 residues pruned to eliminate duplicates Z: 34 34.296 2.234 0.685 0.543 0.939 0.545 CA 1.619 34 residues pruned to eliminate duplicates Z: 52 44.855 2.165 0.794 0.602 0.902 0.490 CB 1.626 52 residues pruned to eliminate duplicates Z: 50 51.714 2.191 0.836 0.663 0.980 0.510 CB 1.611 50 residues pruned to eliminate duplicates Z: 51 47.490 2.169 0.705 0.653 0.960 0.660 CB 1.641 51 residues pruned to eliminate duplicates Z: 51 47.200 2.146 0.804 0.646 0.980 0.540 CB 1.535 51 residues pruned to eliminate duplicates Z: 50 53.562 2.209 0.843 0.659 0.980 0.551 CB 1.656 50 residues pruned to eliminate duplicates Z: 53 45.253 2.145 0.783 0.622 0.923 0.442 CB 1.585 53 residues pruned to eliminate duplicates Z: 74 43.074 2.090 0.712 0.614 0.932 0.616 CB 1.357 74 residues pruned to eliminate duplicates Z: 51 48.909 2.161 0.807 0.643 0.940 0.480 CB 1.648 51 residues pruned to eliminate duplicates Z: 77 46.708 2.152 0.698 0.542 0.921 0.553 CB 1.528 77 residues pruned to eliminate duplicates Z: 54 40.260 2.131 0.692 0.588 0.887 0.528 CB 1.590 54 residues pruned to eliminate duplicates Z: 105 55.745 2.171 0.686 0.565 0.942 0.577 CB 1.489 105 residues pruned to eliminate duplicates Z: 81 53.779 2.214 0.755 0.545 0.925 0.588 CB 1.601 81 residues pruned to eliminate duplicates Z: 59 44.351 2.165 0.669 0.572 0.948 0.483 CB 1.585 59 residues pruned to eliminate duplicates Z: 57 41.161 2.175 0.617 0.544 0.911 0.571 CA 1.645 57 residues pruned to eliminate duplicates Z: 71 41.396 2.156 0.544 0.552 0.929 0.486 CB 1.521 71 residues pruned to eliminate duplicates Z: 59 49.626 2.189 0.704 0.601 0.948 0.483 CB 1.673 59 residues pruned to eliminate duplicates Z: 24 16.818 2.096 0.397 0.387 0.913 0.391 CA 1.478 24 residues pruned to eliminate duplicates Z: 80 48.471 2.176 0.686 0.564 0.937 0.557 CB 1.491 80 residues pruned to eliminate duplicates Z: 75 45.963 2.180 0.693 0.546 0.892 0.486 CB 1.551 75 residues pruned to eliminate duplicates Z: 78 47.673 2.193 0.657 0.554 0.909 0.558 CB 1.560 78 residues pruned to eliminate duplicates Z: 54 28.228 2.120 0.539 0.372 0.868 0.528 CB 1.570 54 residues pruned to eliminate duplicates Z: 58 36.974 2.118 0.551 0.548 0.912 0.544 CB 1.559 58 residues pruned to eliminate duplicates Z: 74 34.062 2.092 0.500 0.457 0.863 0.479 CB 1.538 74 residues pruned to eliminate duplicates Z: 70 46.679 2.197 0.643 0.566 0.942 0.565 CB 1.549 70 residues pruned to eliminate duplicates Z: 78 43.017 2.161 0.613 0.544 0.909 0.468 CB 1.481 78 residues pruned to eliminate duplicates Z: 111 56.699 2.202 0.660 0.539 0.936 0.609 CB 1.521 111 residues pruned to eliminate duplicates Z: 22 12.242 1.932 0.644 0.359 0.905 0.524 CB 1.082 22 residues pruned to eliminate duplicates Z: 21 10.987 2.006 0.440 0.349 0.900 0.350 CB 1.113 21 residues pruned to eliminate duplicates Z: 30 12.982 1.853 0.616 0.322 0.931 0.379 CB 1.052 30 residues pruned to eliminate duplicates Z: 13 8.777 1.920 0.628 0.255 1.000 0.333 CB 1.074 13 residues pruned to eliminate duplicates Z: 27 12.231 1.968 0.352 0.343 0.885 0.385 CB 1.209 27 residues pruned to eliminate duplicates Z: 22 11.007 1.960 0.307 0.391 0.857 0.476 CB 1.229 22 residues pruned to eliminate duplicates Z: 13 8.164 2.081 0.452 0.249 0.833 0.417 CB 1.251 13 residues pruned to eliminate duplicates Z: 83 45.298 2.141 0.642 0.527 0.915 0.537 CB 1.515 83 residues pruned to eliminate duplicates Z: 77 43.748 2.171 0.591 0.544 0.908 0.539 CB 1.533 77 residues pruned to eliminate duplicates Z: 10 8.073 1.913 0.731 0.343 0.778 0.444 CB 1.239 10 residues pruned to eliminate duplicates Z: 40 13.066 1.812 0.391 0.409 0.846 0.538 CB 1.078 49 residues pruned to eliminate duplicates Z: 20 10.441 1.892 0.607 0.294 0.842 0.474 CB 1.179 20 residues pruned to eliminate duplicates Z: 78 45.866 2.173 0.647 0.563 0.935 0.532 CB 1.469 78 residues pruned to eliminate duplicates Z: 27 19.566 1.993 0.660 0.465 0.885 0.615 CB 1.358 27 residues pruned to eliminate duplicates Z: 80 46.544 2.155 0.658 0.563 0.911 0.608 CB 1.512 80 residues pruned to eliminate duplicates Z: 28 15.721 1.900 0.574 0.437 0.889 0.593 CB 1.214 28 residues pruned to eliminate duplicates Z: 80 47.224 2.160 0.637 0.578 0.899 0.633 CB 1.551 80 residues pruned to eliminate duplicates Z: 11 17.477 1.960 0.515 0.845 1.000 0.700 N 1.384 8 residues pruned to eliminate duplicates Z: 20 22.071 1.965 0.360 0.829 0.947 0.737 CB 1.505 20 residues pruned to eliminate duplicates Z: 9 11.907 2.079 0.507 0.678 0.875 0.875 CB 1.304 9 residues pruned to eliminate duplicates Z: 43 22.853 2.013 0.601 0.476 0.929 0.571 CB 1.208 43 residues pruned to eliminate duplicates Z: 10 16.126 2.029 0.754 0.754 0.889 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 34 19.327 2.077 0.390 0.443 0.909 0.515 CB 1.360 34 residues pruned to eliminate duplicates Z: 31 19.443 1.944 0.614 0.510 0.900 0.467 CB 1.245 31 residues pruned to eliminate duplicates Z: 25 17.630 2.004 0.516 0.460 0.917 0.542 CB 1.347 25 residues pruned to eliminate duplicates Z: 99 50.770 2.122 0.730 0.550 0.929 0.541 CB 1.433 99 residues pruned to eliminate duplicates Z: 50 19.938 1.930 0.632 0.488 0.857 0.551 CB 1.068 50 residues pruned to eliminate duplicates Z: 29 20.509 1.992 0.588 0.520 0.964 0.679 CB 1.246 29 residues pruned to eliminate duplicates Z: 42 20.339 1.993 0.650 0.456 0.854 0.610 CB 1.184 42 residues pruned to eliminate duplicates Z: 26 17.172 2.027 0.604 0.427 0.880 0.640 CB 1.295 26 residues pruned to eliminate duplicates Z: 16 18.980 2.132 0.662 0.588 0.933 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 18 18.685 2.057 0.658 0.511 1.000 0.647 CB 1.315 18 residues pruned to eliminate duplicates Z: 18 18.734 2.037 0.785 0.465 0.882 0.471 CB 1.468 18 residues pruned to eliminate duplicates Z: 43 23.788 1.993 0.695 0.492 0.929 0.524 CB 1.180 43 residues pruned to eliminate duplicates Z: 17 17.858 2.089 0.666 0.501 0.938 0.438 CB 1.367 17 residues pruned to eliminate duplicates Z: 36 20.379 2.076 0.611 0.463 0.914 0.600 CB 1.170 36 residues pruned to eliminate duplicates Z: 18 18.965 2.028 0.756 0.538 0.941 0.588 CB 1.323 18 residues pruned to eliminate duplicates Z: 22 15.904 1.963 0.596 0.484 0.857 0.381 CB 1.313 22 residues pruned to eliminate duplicates Z: 26 18.262 2.006 0.667 0.462 0.880 0.680 CB 1.291 26 residues pruned to eliminate duplicates Z: 52 24.616 2.064 0.475 0.457 0.902 0.451 CB 1.312 52 residues pruned to eliminate duplicates Z: 21 16.034 1.952 0.592 0.489 0.900 0.500 CB 1.296 21 residues pruned to eliminate duplicates Z: 29 18.239 1.993 0.506 0.503 0.893 0.571 CB 1.282 29 residues pruned to eliminate duplicates Z: 20 15.350 2.020 0.416 0.586 0.947 0.684 CB 1.197 20 residues pruned to eliminate duplicates Z: 10 6.219 1.789 0.257 0.671 1.000 0.667 CB 0.787 10 residues pruned to eliminate duplicates Z: 20 21.874 2.061 0.619 0.680 1.000 0.632 CB 1.275 20 residues pruned to eliminate duplicates Z: 22 17.915 1.992 0.620 0.576 0.952 0.619 CB 1.182 22 residues pruned to eliminate duplicates Z: 22 16.233 1.947 0.469 0.628 0.952 0.619 CB 1.154 22 residues pruned to eliminate duplicates Z: 20 17.166 2.048 0.419 0.645 0.947 0.684 CB 1.249 20 residues pruned to eliminate duplicates Z: 21 15.168 2.010 0.423 0.627 0.950 0.550 CB 1.107 21 residues pruned to eliminate duplicates Z: 21 18.069 2.021 0.570 0.662 0.950 0.500 CB 1.154 21 residues pruned to eliminate duplicates Z: 76 42.382 2.186 0.479 0.558 0.920 0.573 CB 1.556 76 residues pruned to eliminate duplicates Z: 30 20.352 2.016 0.598 0.570 0.897 0.586 CB 1.223 30 residues pruned to eliminate duplicates Z: 48 29.266 2.113 0.530 0.491 0.957 0.511 CB 1.392 48 residues pruned to eliminate duplicates Z: 30 17.389 1.983 0.442 0.536 0.931 0.483 CB 1.170 30 residues pruned to eliminate duplicates Z: 13 21.865 2.191 0.591 0.724 1.000 0.667 CB 1.480 13 residues pruned to eliminate duplicates Z: 13 20.350 2.227 0.722 0.720 0.833 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 21 18.647 2.019 0.552 0.666 1.000 0.600 CB 1.141 21 residues pruned to eliminate duplicates Z: 36 20.839 1.973 0.616 0.480 0.914 0.457 CB 1.233 36 residues pruned to eliminate duplicates Z: 48 30.840 2.139 0.466 0.499 1.000 0.596 CB 1.436 48 residues pruned to eliminate duplicates Z: 48 26.770 2.108 0.478 0.474 0.936 0.532 CB 1.376 48 residues pruned to eliminate duplicates Z: 80 42.280 2.159 0.424 0.569 0.962 0.608 CB 1.504 80 residues pruned to eliminate duplicates Z: 65 40.385 2.206 0.432 0.579 0.922 0.578 CB 1.608 65 residues pruned to eliminate duplicates Z: 48 29.899 2.109 0.520 0.467 0.979 0.553 CB 1.438 48 residues pruned to eliminate duplicates Z: 63 36.066 2.112 0.487 0.539 0.935 0.548 CB 1.501 63 residues pruned to eliminate duplicates Z: 74 41.548 2.153 0.494 0.521 0.973 0.616 CB 1.523 74 residues pruned to eliminate duplicates Z: 44 30.034 2.178 0.487 0.538 0.907 0.535 CB 1.502 44 residues pruned to eliminate duplicates Z: 26 22.858 2.221 0.450 0.471 0.880 0.560 CB 1.662 26 residues pruned to eliminate duplicates Z: 76 37.836 2.134 0.518 0.510 0.893 0.547 CB 1.495 76 residues pruned to eliminate duplicates Z: 49 27.895 2.147 0.306 0.505 0.958 0.479 CB 1.491 49 residues pruned to eliminate duplicates Z: 33 24.846 2.171 0.557 0.431 0.969 0.562 CB 1.440 33 residues pruned to eliminate duplicates Z: 79 40.314 2.147 0.480 0.547 0.923 0.513 CB 1.487 79 residues pruned to eliminate duplicates Z: 47 31.939 2.158 0.488 0.518 0.978 0.609 CB 1.473 47 residues pruned to eliminate duplicates Z: 6 2.690 1.819 0.346 0.220 0.600 0.000 CA 1.138 6 residues pruned to eliminate duplicates Z: 54 28.925 2.107 0.517 0.450 0.887 0.509 CB 1.476 48 residues pruned to eliminate duplicates Z: 7 5.629 1.409 1.066 0.356 1.000 0.500 N 0.922 7 residues pruned to eliminate duplicates Z: 60 44.291 2.198 0.472 0.573 0.983 0.559 CB 1.689 60 residues pruned to eliminate duplicates Z: 81 40.534 2.113 0.505 0.548 0.925 0.525 CB 1.470 81 residues pruned to eliminate duplicates Z: 47 28.268 2.144 0.484 0.501 0.913 0.522 CB 1.434 47 residues pruned to eliminate duplicates Z: 48 28.968 2.119 0.478 0.491 0.957 0.638 CB 1.421 48 residues pruned to eliminate duplicates Z: 19 17.721 2.095 0.477 0.481 0.944 0.500 CB 1.456 19 residues pruned to eliminate duplicates Z: 28 23.078 2.167 0.430 0.417 0.963 0.481 CB 1.623 28 residues pruned to eliminate duplicates Z: 60 43.575 2.187 0.521 0.573 0.966 0.542 CB 1.646 60 residues pruned to eliminate duplicates Z: 37 29.527 2.151 0.371 0.622 0.917 0.528 CB 1.623 37 residues pruned to eliminate duplicates Z: 32 29.715 2.073 0.587 0.656 0.871 0.548 CB 1.611 32 residues pruned to eliminate duplicates Z: 42 30.584 2.076 0.512 0.578 0.902 0.634 CB 1.565 42 residues pruned to eliminate duplicates Z: 40 30.864 2.085 0.484 0.605 0.897 0.564 CB 1.610 40 residues pruned to eliminate duplicates Z: 42 24.818 2.023 0.282 0.599 0.854 0.463 CB 1.593 42 residues pruned to eliminate duplicates Z: 80 43.622 2.146 0.468 0.598 0.937 0.582 CB 1.516 80 residues pruned to eliminate duplicates Z: 50 26.355 1.970 0.328 0.585 0.918 0.571 CB 1.445 50 residues pruned to eliminate duplicates Z: 91 43.295 2.125 0.450 0.567 0.944 0.578 CB 1.470 91 residues pruned to eliminate duplicates Z: 35 29.741 2.137 0.423 0.640 0.882 0.588 CB 1.667 35 residues pruned to eliminate duplicates Z: 39 30.960 2.057 0.525 0.593 0.947 0.421 CB 1.545 39 residues pruned to eliminate duplicates Z: 47 30.556 2.031 0.526 0.612 0.913 0.609 CB 1.431 47 residues pruned to eliminate duplicates Z: 45 30.129 2.050 0.491 0.548 0.909 0.432 CB 1.561 45 residues pruned to eliminate duplicates Z: 48 30.491 2.059 0.515 0.608 0.894 0.617 CB 1.440 48 residues pruned to eliminate duplicates Z: 81 48.241 2.126 0.616 0.581 0.975 0.550 CB 1.489 87 residues pruned to eliminate duplicates Z: 17 32.337 2.256 0.807 0.875 0.875 0.688 CB 1.648 17 residues pruned to eliminate duplicates Z: 38 32.747 2.130 0.461 0.648 0.946 0.568 CB 1.593 38 residues pruned to eliminate duplicates Z: 38 30.582 2.106 0.471 0.630 0.892 0.514 CB 1.611 38 residues pruned to eliminate duplicates Z: 48 30.421 2.060 0.550 0.606 0.830 0.617 CB 1.514 48 residues pruned to eliminate duplicates Z: 40 29.409 2.068 0.474 0.594 0.897 0.564 CB 1.573 40 residues pruned to eliminate duplicates Z: 40 32.012 2.080 0.475 0.609 0.949 0.615 CB 1.587 40 residues pruned to eliminate duplicates Z: 49 31.034 2.021 0.646 0.588 0.854 0.604 CB 1.449 49 residues pruned to eliminate duplicates Z: 58 37.341 2.136 0.608 0.536 0.877 0.421 CB 1.585 58 residues pruned to eliminate duplicates Z: 28 33.750 2.234 0.654 0.663 0.926 0.481 CB 1.632 28 residues pruned to eliminate duplicates Z: 38 35.458 2.127 0.614 0.646 0.919 0.405 CB 1.612 38 residues pruned to eliminate duplicates Z: 80 44.807 2.141 0.503 0.605 0.949 0.532 CB 1.493 80 residues pruned to eliminate duplicates Z: 11 7.714 2.002 -0.049 0.427 1.000 0.400 CB 1.382 11 residues pruned to eliminate duplicates Z: 33 27.789 2.147 0.435 0.635 0.906 0.500 CB 1.549 33 residues pruned to eliminate duplicates Z: 15 10.214 1.917 0.143 0.496 0.857 0.643 CB 1.460 15 residues pruned to eliminate duplicates Z: 39 29.320 2.066 0.487 0.653 0.895 0.579 CB 1.500 39 residues pruned to eliminate duplicates Z: 15 12.768 1.930 0.338 0.557 0.929 0.357 CB 1.346 15 residues pruned to eliminate duplicates Z: 17 12.737 1.884 0.338 0.467 0.938 0.375 CB 1.392 17 residues pruned to eliminate duplicates Z: 39 35.865 2.060 0.584 0.637 0.974 0.553 CB 1.611 39 residues pruned to eliminate duplicates Z: 57 35.960 2.139 0.467 0.557 0.893 0.464 CB 1.623 57 residues pruned to eliminate duplicates Z: 84 42.575 2.115 0.542 0.576 0.892 0.566 CB 1.493 84 residues pruned to eliminate duplicates Z: 47 27.986 2.019 0.528 0.559 0.870 0.500 CB 1.452 47 residues pruned to eliminate duplicates Z: 60 38.365 2.132 0.570 0.575 0.915 0.559 CB 1.517 60 residues pruned to eliminate duplicates Z: 48 33.502 2.010 0.598 0.592 0.915 0.638 CB 1.524 48 residues pruned to eliminate duplicates Z: 10 11.175 1.755 0.865 0.675 0.889 0.667 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 10.631 1.783 0.783 0.686 0.889 0.667 CB 1.057 10 residues pruned to eliminate duplicates Z: 17 8.758 1.696 0.664 0.505 0.875 0.500 CB 0.883 17 residues pruned to eliminate duplicates Z: 9 10.994 1.810 0.759 0.702 0.875 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 44 30.554 2.037 0.606 0.642 0.884 0.628 CB 1.412 44 residues pruned to eliminate duplicates Z: 12 10.188 1.598 0.785 0.526 0.909 0.727 CB 1.154 12 residues pruned to eliminate duplicates Z: 63 32.851 1.953 0.434 0.615 0.887 0.548 CB 1.506 63 residues pruned to eliminate duplicates Z: 22 15.883 1.945 0.238 0.515 0.905 0.524 CA 1.568 22 residues pruned to eliminate duplicates Z: 24 17.262 1.858 0.407 0.513 0.913 0.478 CB 1.489 24 residues pruned to eliminate duplicates Z: 14 13.997 1.967 0.369 0.530 0.846 0.462 CA 1.654 14 residues pruned to eliminate duplicates Z: 16 12.967 1.913 0.361 0.550 0.800 0.467 CA 1.532 16 residues pruned to eliminate duplicates Z: 37 23.653 2.097 0.369 0.419 0.861 0.444 CB 1.737 37 residues pruned to eliminate duplicates Z: 28 18.379 2.012 0.383 0.392 0.852 0.407 CA 1.673 28 residues pruned to eliminate duplicates Z: 12 9.264 1.897 0.175 0.472 0.909 0.182 CA 1.419 12 residues pruned to eliminate duplicates Z: 14 9.966 1.867 0.257 0.465 0.846 0.308 CB 1.443 14 residues pruned to eliminate duplicates Z: 13 13.648 2.068 0.369 0.530 0.833 0.417 CA 1.621 13 residues pruned to eliminate duplicates Z: 12 12.905 2.094 0.135 0.536 0.909 0.364 CA 1.738 12 residues pruned to eliminate duplicates Z: 13 12.303 1.990 0.179 0.520 0.917 0.333 CA 1.619 13 residues pruned to eliminate duplicates Z: 15 14.498 1.975 0.367 0.493 0.929 0.286 CA 1.557 15 residues pruned to eliminate duplicates 353 residues left after pruning, divided into chains as follows: A: 16 B: 10 C: 21 D: 189 E: 117 CC for partial structure against native data = 40.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.416, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1953 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 456 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 81 40.465 2.166 0.470 0.535 0.950 0.650 CB 1.444 B: 12 27.590 2.166 0.615 0.904 1.000 0.455 CA 1.695 C: 125 54.775 2.179 0.577 0.529 0.935 0.621 CB 1.487 80 residues pruned to eliminate duplicates D: 51 41.212 2.139 0.783 0.621 0.940 0.620 CB 1.450 51 residues pruned to eliminate duplicates E: 16 26.570 2.282 0.330 0.916 0.933 0.800 CA 1.712 F: 42 30.839 2.179 0.557 0.521 0.976 0.610 CB 1.425 G: 16 37.458 2.324 0.731 0.925 0.933 0.800 CB 1.807 16 residues pruned to eliminate duplicates H: 7 14.873 2.254 0.539 0.853 0.833 0.667 CB 1.552 7 residues pruned to eliminate duplicates I: 22 35.766 2.177 0.895 0.698 0.952 0.810 CB 1.658 J: 17 27.220 2.089 0.567 0.903 0.938 0.625 CB 1.581 17 residues pruned to eliminate duplicates K: 34 21.001 2.059 0.417 0.562 0.879 0.576 CB 1.343 34 residues pruned to eliminate duplicates L: 17 35.522 2.218 0.791 0.895 0.938 0.562 CB 1.710 16 residues pruned to eliminate duplicates M: 10 15.592 2.232 0.593 0.559 0.889 0.667 CB 1.553 N: 14 32.056 2.368 0.518 0.936 1.000 1.000 CA 1.723 14 residues pruned to eliminate duplicates O: 9 15.224 2.157 0.295 0.796 1.000 0.500 CA 1.488 P: 24 26.212 1.994 0.688 0.576 1.000 0.739 CB 1.509 12 residues pruned to eliminate duplicates Q: 14 13.897 2.009 0.616 0.531 0.846 0.538 CA 1.361 14 residues pruned to eliminate duplicates R: 12 20.713 2.142 0.213 0.910 1.000 0.727 CB 1.705 13 residues pruned to eliminate duplicates S: 13 20.513 2.049 0.309 0.909 1.000 0.500 CA 1.567 13 residues pruned to eliminate duplicates T: 22 27.476 2.104 0.584 0.667 0.952 0.571 CB 1.619 23 residues pruned to eliminate duplicates U: 16 28.514 2.352 0.305 0.933 0.933 0.867 CA 1.794 16 residues pruned to eliminate duplicates V: 50 47.800 2.148 0.843 0.657 0.939 0.551 CB 1.588 50 residues pruned to eliminate duplicates W: 48 32.147 2.123 0.616 0.518 0.957 0.532 CB 1.403 43 residues pruned to eliminate duplicates X: 71 47.298 2.131 0.744 0.602 0.914 0.600 CB 1.509 71 residues pruned to eliminate duplicates Y: 17 36.405 2.251 0.744 0.937 0.938 0.625 CA 1.720 17 residues pruned to eliminate duplicates Z: 8 12.442 2.262 0.210 0.885 0.714 0.714 CA 1.738 8 residues pruned to eliminate duplicates Z: 35 28.067 2.151 0.454 0.516 0.941 0.559 CB 1.610 35 residues pruned to eliminate duplicates Z: 8 9.289 1.802 0.585 0.611 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 14 16.672 2.015 0.242 0.867 0.923 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 10 14.705 2.072 0.640 0.782 0.889 0.889 CA 1.265 10 residues pruned to eliminate duplicates Z: 42 25.694 2.052 0.480 0.558 0.854 0.707 CB 1.464 42 residues pruned to eliminate duplicates Z: 36 27.163 2.016 0.643 0.568 0.914 0.629 CB 1.420 36 residues pruned to eliminate duplicates Z: 20 17.468 1.963 0.550 0.659 0.947 0.684 CB 1.199 20 residues pruned to eliminate duplicates Z: 40 22.730 2.027 0.374 0.556 0.923 0.692 CB 1.341 40 residues pruned to eliminate duplicates Z: 10 12.756 2.111 0.482 0.546 0.889 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 11 18.824 2.130 0.611 0.607 1.000 0.800 CB 1.567 Z: 47 31.158 2.128 0.584 0.496 0.957 0.565 CB 1.431 47 residues pruned to eliminate duplicates Z: 60 34.992 2.147 0.580 0.493 0.898 0.627 CB 1.506 60 residues pruned to eliminate duplicates Z: 17 22.807 2.002 0.606 0.824 0.875 0.562 CB 1.531 17 residues pruned to eliminate duplicates Z: 12 27.719 2.099 0.763 0.934 1.000 0.818 CB 1.576 12 residues pruned to eliminate duplicates Z: 105 52.412 2.199 0.538 0.562 0.933 0.673 CB 1.534 105 residues pruned to eliminate duplicates Z: 17 30.116 1.968 0.831 0.941 0.938 0.688 CB 1.547 17 residues pruned to eliminate duplicates Z: 37 36.315 2.320 0.576 0.527 0.944 0.611 CB 1.707 37 residues pruned to eliminate duplicates Z: 50 44.853 2.191 0.737 0.649 0.959 0.633 CB 1.528 50 residues pruned to eliminate duplicates Z: 10 16.570 2.084 0.477 0.812 1.000 0.667 CA 1.368 9 residues pruned to eliminate duplicates Z: 55 44.852 2.137 0.827 0.633 0.926 0.611 CB 1.491 55 residues pruned to eliminate duplicates Z: 21 18.607 2.028 0.632 0.663 0.900 0.650 CB 1.201 21 residues pruned to eliminate duplicates Z: 23 28.922 2.005 0.769 0.692 0.955 0.682 CA 1.527 23 residues pruned to eliminate duplicates Z: 11 10.952 2.104 0.255 0.476 0.900 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 8 17.723 2.146 0.556 0.845 1.000 0.571 CB 1.491 8 residues pruned to eliminate duplicates Z: 50 44.889 2.186 0.749 0.638 0.918 0.653 CB 1.605 50 residues pruned to eliminate duplicates Z: 56 32.956 2.162 0.561 0.500 0.891 0.673 CB 1.478 48 residues pruned to eliminate duplicates Z: 17 23.155 2.211 0.274 0.911 0.875 0.750 CA 1.665 17 residues pruned to eliminate duplicates Z: 27 20.351 2.017 0.457 0.619 0.885 0.654 CB 1.372 27 residues pruned to eliminate duplicates Z: 16 24.356 1.986 0.658 0.875 0.933 0.400 CB 1.488 16 residues pruned to eliminate duplicates Z: 52 44.497 2.140 0.712 0.651 0.922 0.627 CB 1.603 52 residues pruned to eliminate duplicates Z: 14 17.083 2.123 0.603 0.529 0.923 0.846 CB 1.465 13 residues pruned to eliminate duplicates Z: 8 6.814 2.024 0.261 0.708 0.714 0.571 CA 1.169 8 residues pruned to eliminate duplicates Z: 12 26.077 2.053 0.781 0.924 1.000 0.909 CA 1.509 12 residues pruned to eliminate duplicates Z: 20 16.084 2.042 0.437 0.438 0.947 0.579 CB 1.416 Z: 79 43.924 2.171 0.621 0.538 0.923 0.564 CB 1.475 79 residues pruned to eliminate duplicates Z: 25 27.864 2.136 0.827 0.596 0.917 0.542 CB 1.450 25 residues pruned to eliminate duplicates Z: 7 16.607 1.806 1.145 0.636 1.000 0.833 CA 1.540 7 residues pruned to eliminate duplicates Z: 29 19.469 1.948 0.575 0.535 0.929 0.643 CB 1.248 30 residues pruned to eliminate duplicates Z: 7 15.088 2.135 0.585 0.674 1.000 0.833 CB 1.551 7 residues pruned to eliminate duplicates Z: 85 45.396 2.143 0.615 0.544 0.940 0.607 CB 1.458 82 residues pruned to eliminate duplicates Z: 17 33.949 2.245 0.808 0.936 0.875 0.688 CA 1.663 17 residues pruned to eliminate duplicates Z: 13 26.119 2.059 0.704 0.912 1.000 0.833 CB 1.522 13 residues pruned to eliminate duplicates Z: 11 20.595 2.214 0.593 0.665 1.000 0.900 CB 1.586 11 residues pruned to eliminate duplicates Z: 20 11.951 1.986 0.434 0.342 0.842 0.474 CB 1.357 20 residues pruned to eliminate duplicates Z: 20 42.329 2.249 1.094 0.734 1.000 0.895 CB 1.671 21 residues pruned to eliminate duplicates Z: 25 21.876 2.092 0.410 0.601 0.917 0.625 CB 1.499 25 residues pruned to eliminate duplicates Z: 15 12.886 2.013 0.589 0.493 0.857 0.429 CB 1.265 15 residues pruned to eliminate duplicates Z: 13 28.337 2.037 0.970 0.911 1.000 0.750 CB 1.444 13 residues pruned to eliminate duplicates Z: 9 14.611 1.967 0.517 0.849 1.000 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 17 33.334 2.286 0.678 0.909 0.875 0.625 CA 1.762 17 residues pruned to eliminate duplicates Z: 29 21.227 2.093 0.410 0.538 0.964 0.571 CB 1.357 28 residues pruned to eliminate duplicates Z: 35 19.419 2.146 0.397 0.405 0.882 0.559 CB 1.390 35 residues pruned to eliminate duplicates Z: 6 7.795 1.882 0.405 0.802 1.000 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 110 49.454 2.192 0.487 0.532 0.908 0.615 CB 1.550 110 residues pruned to eliminate duplicates Z: 11 12.025 1.816 0.847 0.674 0.900 0.900 CB 1.073 Z: 105 48.961 2.187 0.540 0.535 0.904 0.644 CB 1.524 105 residues pruned to eliminate duplicates Z: 13 28.227 2.108 0.685 0.923 1.000 0.833 CB 1.611 13 residues pruned to eliminate duplicates Z: 7 10.497 2.196 0.233 0.789 0.833 0.500 CA 1.473 7 residues pruned to eliminate duplicates Z: 29 18.298 1.831 0.446 0.615 0.964 0.679 CB 1.214 11 residues pruned to eliminate duplicates Z: 18 20.300 1.972 0.345 0.857 0.941 0.824 CB 1.454 18 residues pruned to eliminate duplicates Z: 13 26.284 2.002 0.827 0.908 1.000 0.917 CB 1.474 13 residues pruned to eliminate duplicates Z: 17 30.881 2.208 0.522 0.934 0.938 0.688 CA 1.709 17 residues pruned to eliminate duplicates Z: 18 32.032 2.115 0.845 0.738 1.000 0.765 CB 1.608 18 residues pruned to eliminate duplicates Z: 12 13.392 2.013 0.429 0.618 1.000 0.727 CB 1.256 Z: 10 15.424 2.025 0.746 0.721 0.889 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 41 25.464 2.112 0.444 0.509 0.900 0.625 CB 1.455 41 residues pruned to eliminate duplicates Z: 25 13.930 1.916 0.477 0.361 0.875 0.542 CB 1.334 20 residues pruned to eliminate duplicates Z: 6 8.938 2.200 0.083 0.771 0.800 0.600 CA 1.651 6 residues pruned to eliminate duplicates Z: 12 24.967 2.094 0.631 0.900 1.000 0.545 CB 1.575 12 residues pruned to eliminate duplicates Z: 10 8.753 1.860 0.150 0.894 1.000 0.889 CB 0.979 10 residues pruned to eliminate duplicates Z: 8 14.183 2.036 0.476 0.841 1.000 0.857 CA 1.330 8 residues pruned to eliminate duplicates Z: 58 45.365 2.168 0.648 0.616 0.965 0.614 CB 1.561 58 residues pruned to eliminate duplicates Z: 132 54.781 2.159 0.622 0.543 0.908 0.573 CB 1.442 132 residues pruned to eliminate duplicates Z: 6 16.532 2.277 0.653 0.733 1.000 1.000 CB 1.593 6 residues pruned to eliminate duplicates Z: 13 19.170 2.067 0.247 0.894 1.000 0.750 CA 1.540 13 residues pruned to eliminate duplicates Z: 9 13.586 2.225 0.514 0.569 0.875 0.750 CB 1.524 9 residues pruned to eliminate duplicates Z: 16 31.608 2.067 0.898 0.944 1.000 0.600 CB 1.441 16 residues pruned to eliminate duplicates Z: 12 20.866 2.118 0.728 0.611 1.000 0.909 CB 1.546 13 residues pruned to eliminate duplicates Z: 65 31.836 2.065 0.428 0.554 0.859 0.688 CB 1.489 65 residues pruned to eliminate duplicates Z: 10 12.933 2.083 0.458 0.579 0.889 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 61 36.932 2.162 0.445 0.563 0.933 0.567 CB 1.539 61 residues pruned to eliminate duplicates Z: 6 9.585 1.989 0.418 0.735 1.000 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 16 34.169 2.072 0.906 0.940 1.000 0.600 CB 1.551 16 residues pruned to eliminate duplicates Z: 8 12.076 2.067 0.544 0.887 1.000 1.000 CB 1.031 8 residues pruned to eliminate duplicates Z: 16 12.178 1.925 0.227 0.657 0.800 0.667 CA 1.438 16 residues pruned to eliminate duplicates Z: 22 13.946 1.969 0.479 0.394 1.000 0.476 CB 1.169 22 residues pruned to eliminate duplicates Z: 23 33.933 2.102 0.929 0.673 1.000 0.818 CB 1.521 23 residues pruned to eliminate duplicates Z: 80 50.083 2.241 0.643 0.540 0.911 0.696 CB 1.614 80 residues pruned to eliminate duplicates Z: 85 54.580 2.218 0.677 0.572 0.940 0.548 CB 1.588 85 residues pruned to eliminate duplicates Z: 16 40.305 2.236 0.823 0.938 1.000 0.667 CA 1.776 16 residues pruned to eliminate duplicates Z: 36 42.109 2.148 0.996 0.637 1.000 0.800 CB 1.460 34 residues pruned to eliminate duplicates Z: 46 28.294 2.046 0.421 0.616 0.867 0.600 CB 1.499 46 residues pruned to eliminate duplicates Z: 18 23.144 2.073 0.453 0.831 0.882 0.647 CB 1.586 18 residues pruned to eliminate duplicates Z: 49 35.359 2.035 0.596 0.635 0.958 0.500 CB 1.445 49 residues pruned to eliminate duplicates Z: 31 37.106 2.167 1.015 0.537 0.967 0.667 CB 1.549 11 residues pruned to eliminate duplicates Z: 10 9.088 1.695 0.235 0.818 0.889 0.556 CB 1.236 Z: 51 39.649 2.133 0.572 0.629 0.940 0.660 CB 1.575 51 residues pruned to eliminate duplicates Z: 18 36.125 2.137 0.847 0.911 0.941 0.529 CB 1.672 18 residues pruned to eliminate duplicates Z: 17 23.735 1.950 0.703 0.912 0.875 0.625 CB 1.446 17 residues pruned to eliminate duplicates Z: 25 12.027 1.904 0.614 0.344 0.833 0.542 CB 1.137 25 residues pruned to eliminate duplicates Z: 17 36.196 2.244 0.834 0.922 0.875 0.750 CA 1.768 17 residues pruned to eliminate duplicates Z: 6 6.494 1.716 0.366 0.815 1.000 1.000 CB 0.942 6 residues pruned to eliminate duplicates Z: 11 18.269 2.008 0.703 0.656 1.000 0.800 CB 1.461 11 residues pruned to eliminate duplicates Z: 9 16.280 2.055 0.551 0.803 1.000 0.625 CA 1.385 9 residues pruned to eliminate duplicates Z: 12 12.551 1.944 0.320 0.620 0.909 0.909 CB 1.449 12 residues pruned to eliminate duplicates Z: 28 23.989 2.156 0.696 0.439 0.889 0.481 CB 1.512 28 residues pruned to eliminate duplicates Z: 13 25.887 2.083 0.674 0.914 1.000 0.833 CB 1.515 13 residues pruned to eliminate duplicates Z: 8 4.530 1.744 -0.194 0.606 1.000 0.286 C 1.101 Z: 17 22.844 1.974 0.445 0.929 1.000 0.562 CB 1.401 17 residues pruned to eliminate duplicates Z: 28 27.857 2.151 0.695 0.569 0.889 0.704 CB 1.547 28 residues pruned to eliminate duplicates Z: 9 8.940 2.075 0.188 0.713 0.750 0.625 CA 1.410 9 residues pruned to eliminate duplicates Z: 47 30.912 2.139 0.570 0.519 0.935 0.587 CB 1.425 47 residues pruned to eliminate duplicates Z: 50 44.780 2.177 0.713 0.649 0.939 0.714 CB 1.590 50 residues pruned to eliminate duplicates Z: 47 34.229 2.025 0.623 0.631 0.913 0.630 CB 1.488 47 residues pruned to eliminate duplicates Z: 36 39.511 2.109 0.833 0.654 1.000 0.686 CB 1.497 35 residues pruned to eliminate duplicates Z: 10 6.535 1.680 0.810 0.361 0.667 0.556 N 1.249 Z: 21 15.745 1.954 0.432 0.532 0.800 0.600 CA 1.524 21 residues pruned to eliminate duplicates Z: 47 29.746 2.133 0.650 0.501 0.913 0.565 CB 1.363 47 residues pruned to eliminate duplicates Z: 18 15.492 2.079 0.448 0.379 0.941 0.471 CB 1.508 18 residues pruned to eliminate duplicates Z: 55 32.382 2.153 0.590 0.489 0.870 0.537 CB 1.496 55 residues pruned to eliminate duplicates Z: 13 30.957 2.113 0.939 0.923 1.000 0.917 CB 1.532 13 residues pruned to eliminate duplicates Z: 30 29.308 2.163 0.582 0.555 0.897 0.690 CB 1.683 30 residues pruned to eliminate duplicates Z: 72 38.436 2.158 0.554 0.540 0.901 0.521 CB 1.450 72 residues pruned to eliminate duplicates Z: 11 17.237 2.152 0.542 0.634 1.000 0.800 CA 1.449 11 residues pruned to eliminate duplicates Z: 13 36.986 2.041 1.289 0.931 1.000 0.750 CB 1.598 13 residues pruned to eliminate duplicates Z: 13 28.404 2.065 1.043 0.867 1.000 0.667 CB 1.422 13 residues pruned to eliminate duplicates Z: 11 22.808 2.094 0.859 0.648 1.000 0.800 CB 1.613 11 residues pruned to eliminate duplicates Z: 82 48.747 2.161 0.694 0.587 0.938 0.605 CB 1.451 82 residues pruned to eliminate duplicates Z: 50 28.851 2.188 0.462 0.478 0.918 0.653 CB 1.435 50 residues pruned to eliminate duplicates Z: 32 24.023 2.073 0.534 0.597 0.903 0.645 CB 1.370 32 residues pruned to eliminate duplicates Z: 105 51.433 2.197 0.569 0.555 0.904 0.683 CB 1.534 105 residues pruned to eliminate duplicates Z: 54 31.237 2.049 0.490 0.585 0.925 0.679 CB 1.401 72 residues pruned to eliminate duplicates Z: 8 12.506 1.924 0.688 0.813 0.857 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 11 33.855 2.148 1.319 0.923 1.000 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 27 29.146 2.109 0.647 0.598 0.962 0.654 CB 1.558 27 residues pruned to eliminate duplicates Z: 58 33.230 2.103 0.547 0.568 0.877 0.439 CB 1.444 58 residues pruned to eliminate duplicates Z: 19 15.057 2.029 0.548 0.407 0.889 0.500 CB 1.401 19 residues pruned to eliminate duplicates Z: 16 40.181 2.304 0.933 0.945 0.933 0.333 CB 1.727 16 residues pruned to eliminate duplicates Z: 8 5.670 1.795 -0.097 0.544 0.857 0.571 N 1.476 Z: 8 7.701 1.904 0.057 0.844 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 6.767 1.591 0.699 0.407 0.778 0.667 CB 1.183 Z: 57 29.811 2.105 0.600 0.507 0.857 0.607 CB 1.371 57 residues pruned to eliminate duplicates Z: 17 21.571 1.997 0.359 0.886 1.000 0.812 CB 1.434 17 residues pruned to eliminate duplicates Z: 24 11.883 1.844 0.462 0.349 0.826 0.609 CB 1.310 23 residues pruned to eliminate duplicates Z: 71 43.295 2.152 0.663 0.552 0.929 0.614 CB 1.480 71 residues pruned to eliminate duplicates Z: 69 46.234 2.195 0.615 0.569 0.941 0.706 CB 1.572 69 residues pruned to eliminate duplicates Z: 16 22.850 2.011 0.339 0.942 1.000 0.933 CB 1.520 16 residues pruned to eliminate duplicates Z: 29 29.691 2.203 0.600 0.576 0.857 0.679 CB 1.725 29 residues pruned to eliminate duplicates Z: 46 31.488 2.123 0.548 0.503 0.956 0.556 CB 1.490 46 residues pruned to eliminate duplicates Z: 8 18.283 2.253 0.754 0.801 1.000 0.857 CA 1.343 10 residues pruned to eliminate duplicates Z: 12 7.459 1.809 0.454 0.431 0.818 0.455 CB 1.122 12 residues pruned to eliminate duplicates Z: 60 37.805 2.141 0.511 0.531 0.915 0.492 CB 1.613 60 residues pruned to eliminate duplicates Z: 18 21.790 2.037 0.346 0.829 0.941 0.824 CA 1.541 18 residues pruned to eliminate duplicates Z: 11 13.015 1.781 0.496 0.714 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 11.598 2.150 0.224 0.882 1.000 1.000 CB 1.303 7 residues pruned to eliminate duplicates Z: 44 34.818 2.062 0.642 0.618 0.884 0.651 CB 1.587 13 residues pruned to eliminate duplicates Z: 11 6.248 1.727 -0.069 0.560 0.800 0.300 C 1.450 8 residues pruned to eliminate duplicates Z: 12 17.653 2.137 0.075 0.888 1.000 0.909 CB 1.670 12 residues pruned to eliminate duplicates Z: 36 30.721 2.107 0.409 0.652 0.943 0.600 CB 1.611 36 residues pruned to eliminate duplicates Z: 9 10.720 1.785 0.324 0.701 1.000 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 35 40.965 2.167 0.879 0.624 0.971 0.647 CB 1.582 35 residues pruned to eliminate duplicates Z: 10 12.776 2.039 0.784 0.660 0.778 0.444 CA 1.298 10 residues pruned to eliminate duplicates Z: 28 19.502 2.162 0.580 0.387 0.852 0.370 CB 1.454 28 residues pruned to eliminate duplicates Z: 8 12.936 2.001 0.464 0.856 0.857 0.714 CA 1.437 8 residues pruned to eliminate duplicates Z: 8 4.466 1.687 0.080 0.619 1.000 0.714 CB 0.828 5 residues pruned to eliminate duplicates Z: 11 31.167 2.184 0.835 0.913 1.000 0.900 CB 1.741 11 residues pruned to eliminate duplicates Z: 14 29.863 2.071 0.931 0.843 1.000 0.769 CB 1.542 14 residues pruned to eliminate duplicates Z: 12 19.836 2.130 0.723 0.638 0.909 0.818 CB 1.576 12 residues pruned to eliminate duplicates Z: 44 37.386 2.192 0.642 0.564 0.930 0.698 CB 1.601 44 residues pruned to eliminate duplicates Z: 7 11.698 1.861 0.873 0.712 1.000 0.833 CB 1.131 6 residues pruned to eliminate duplicates Z: 13 22.725 2.056 0.457 0.890 1.000 0.750 CA 1.575 13 residues pruned to eliminate duplicates Z: 26 26.184 2.209 0.547 0.519 0.960 0.600 CB 1.566 26 residues pruned to eliminate duplicates Z: 17 14.436 1.945 -0.037 0.931 0.938 0.938 CB 1.437 17 residues pruned to eliminate duplicates Z: 18 13.546 1.869 0.590 0.538 0.882 0.706 CB 1.207 18 residues pruned to eliminate duplicates Z: 9 9.724 1.790 0.162 0.811 0.875 0.625 CB 1.440 9 residues pruned to eliminate duplicates Z: 17 31.704 2.176 0.641 0.909 0.938 0.625 CB 1.680 17 residues pruned to eliminate duplicates Z: 11 15.503 2.255 0.610 0.459 1.000 0.700 CB 1.408 11 residues pruned to eliminate duplicates Z: 6 7.807 1.798 0.265 0.877 1.000 1.000 CB 1.115 6 residues pruned to eliminate duplicates Z: 10 9.113 1.780 0.440 0.593 0.889 0.889 CB 1.219 10 residues pruned to eliminate duplicates Z: 37 21.067 2.105 0.525 0.500 0.861 0.556 CB 1.271 37 residues pruned to eliminate duplicates Z: 13 9.945 1.870 0.796 0.446 0.750 0.583 CB 1.205 13 residues pruned to eliminate duplicates Z: 37 32.498 2.113 0.565 0.642 0.889 0.611 CB 1.613 37 residues pruned to eliminate duplicates Z: 7 9.216 1.842 0.179 0.781 1.000 0.833 CA 1.352 7 residues pruned to eliminate duplicates Z: 13 9.944 1.835 0.480 0.561 0.833 0.667 CB 1.196 13 residues pruned to eliminate duplicates Z: 12 17.890 1.867 1.256 0.615 0.818 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 80 44.934 2.154 0.600 0.541 0.937 0.684 CB 1.504 80 residues pruned to eliminate duplicates Z: 13 12.131 1.932 0.552 0.458 0.833 0.583 CB 1.462 14 residues pruned to eliminate duplicates Z: 12 12.886 1.951 0.340 0.668 0.909 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 61 35.436 2.189 0.576 0.514 0.917 0.667 CB 1.426 61 residues pruned to eliminate duplicates Z: 18 13.682 2.081 0.463 0.488 0.882 0.412 CB 1.251 18 residues pruned to eliminate duplicates Z: 8 8.922 1.810 0.493 0.458 0.857 0.429 N 1.519 8 residues pruned to eliminate duplicates Z: 13 20.574 2.063 0.285 0.836 1.000 0.583 CA 1.677 13 residues pruned to eliminate duplicates Z: 61 35.805 2.213 0.543 0.507 0.933 0.650 CB 1.441 61 residues pruned to eliminate duplicates Z: 26 31.122 2.220 0.740 0.567 0.960 0.640 CB 1.573 26 residues pruned to eliminate duplicates Z: 72 43.518 2.172 0.631 0.567 0.915 0.676 CB 1.492 72 residues pruned to eliminate duplicates Z: 16 15.332 1.918 0.651 0.564 1.000 0.800 CB 1.174 10 residues pruned to eliminate duplicates Z: 33 22.636 2.149 0.513 0.511 0.875 0.500 CB 1.391 33 residues pruned to eliminate duplicates Z: 7 3.426 1.602 0.571 0.364 0.667 0.500 N 0.964 6 residues pruned to eliminate duplicates Z: 11 27.120 2.224 0.785 0.717 1.000 1.000 CB 1.775 11 residues pruned to eliminate duplicates Z: 8 8.510 1.666 0.507 0.802 1.000 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 70 40.449 2.105 0.653 0.543 0.913 0.652 CB 1.470 70 residues pruned to eliminate duplicates Z: 81 43.673 2.150 0.582 0.552 0.938 0.575 CB 1.455 81 residues pruned to eliminate duplicates Z: 27 30.237 2.175 0.628 0.669 0.885 0.462 CB 1.620 27 residues pruned to eliminate duplicates Z: 10 12.762 1.921 0.535 0.438 0.889 0.667 CA 1.730 10 residues pruned to eliminate duplicates Z: 22 21.288 2.032 0.672 0.559 0.857 0.667 CB 1.507 22 residues pruned to eliminate duplicates Z: 7 5.610 1.609 -0.010 0.747 1.000 0.500 N 1.153 7 residues pruned to eliminate duplicates Z: 10 5.974 1.743 0.680 0.590 0.889 0.556 CB 0.702 Z: 17 16.897 2.166 0.627 0.412 0.875 0.625 CB 1.503 17 residues pruned to eliminate duplicates Z: 25 26.354 2.032 0.544 0.625 0.917 0.625 CB 1.663 25 residues pruned to eliminate duplicates Z: 10 6.873 1.689 0.017 0.621 0.889 0.444 N 1.338 10 residues pruned to eliminate duplicates Z: 86 50.592 2.213 0.577 0.546 0.929 0.718 CB 1.617 86 residues pruned to eliminate duplicates Z: 21 42.201 2.236 1.115 0.712 1.000 0.750 CB 1.647 21 residues pruned to eliminate duplicates Z: 13 9.163 1.972 0.236 0.467 0.833 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 17 22.756 1.950 0.456 0.903 0.938 0.688 CA 1.522 17 residues pruned to eliminate duplicates Z: 12 20.848 2.117 0.254 0.933 1.000 1.000 CA 1.654 12 residues pruned to eliminate duplicates Z: 20 16.292 2.037 0.527 0.639 0.842 0.684 CB 1.253 20 residues pruned to eliminate duplicates Z: 10 3.399 1.530 0.398 0.349 0.778 0.444 CB 0.802 Z: 6 8.494 1.769 0.297 0.719 1.000 1.000 CB 1.358 Z: 30 17.933 2.117 0.507 0.447 0.862 0.483 CB 1.279 30 residues pruned to eliminate duplicates Z: 21 9.803 1.747 0.458 0.362 0.800 0.300 CB 1.248 21 residues pruned to eliminate duplicates Z: 7 2.907 1.825 -0.424 0.659 0.833 0.833 CB 1.170 Z: 16 20.592 2.061 0.134 0.949 1.000 0.867 CB 1.570 16 residues pruned to eliminate duplicates Z: 21 19.344 2.056 0.673 0.442 0.950 0.550 CB 1.405 21 residues pruned to eliminate duplicates Z: 21 20.975 2.273 0.410 0.415 0.950 0.650 CB 1.684 21 residues pruned to eliminate duplicates Z: 12 12.232 1.859 0.614 0.704 0.818 0.636 CA 1.248 12 residues pruned to eliminate duplicates Z: 8 19.460 2.068 0.762 0.797 1.000 0.571 CA 1.556 7 residues pruned to eliminate duplicates Z: 13 22.501 2.066 0.615 0.846 1.000 0.833 CB 1.447 13 residues pruned to eliminate duplicates Z: 6 8.894 1.768 0.468 0.880 1.000 1.000 CB 1.111 6 residues pruned to eliminate duplicates Z: 28 25.588 2.121 0.465 0.589 0.926 0.556 CA 1.572 28 residues pruned to eliminate duplicates Z: 8 9.342 2.114 0.203 0.914 1.000 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 60 30.165 2.089 0.557 0.464 0.881 0.576 CB 1.421 60 residues pruned to eliminate duplicates Z: 66 47.676 2.207 0.661 0.594 0.938 0.646 CB 1.571 66 residues pruned to eliminate duplicates Z: 46 35.846 2.049 0.606 0.648 0.978 0.578 CB 1.446 56 residues pruned to eliminate duplicates Z: 16 19.891 2.123 0.505 0.611 1.000 0.667 CA 1.447 26 residues pruned to eliminate duplicates Z: 11 6.456 1.570 0.364 0.505 0.800 0.400 N 1.185 12 residues pruned to eliminate duplicates Z: 31 12.315 1.833 0.255 0.421 0.833 0.433 CB 1.274 31 residues pruned to eliminate duplicates Z: 13 6.379 1.787 0.366 0.341 0.833 0.333 CB 1.077 13 residues pruned to eliminate duplicates Z: 8 3.850 1.512 0.117 0.615 1.000 0.429 CB 0.773 8 residues pruned to eliminate duplicates Z: 67 43.380 2.171 0.641 0.572 0.909 0.636 CB 1.539 67 residues pruned to eliminate duplicates Z: 46 25.888 2.104 0.453 0.482 0.933 0.578 CB 1.378 46 residues pruned to eliminate duplicates Z: 24 23.947 1.996 0.473 0.628 0.913 0.652 CB 1.649 24 residues pruned to eliminate duplicates Z: 17 12.983 1.992 0.470 0.436 0.875 0.562 CA 1.353 17 residues pruned to eliminate duplicates Z: 7 14.402 2.161 0.725 0.529 1.000 0.833 CB 1.533 7 residues pruned to eliminate duplicates Z: 8 4.170 1.775 -0.191 0.651 1.000 0.714 CB 0.954 Z: 20 13.706 1.963 0.336 0.477 0.895 0.632 CA 1.372 20 residues pruned to eliminate duplicates Z: 18 15.129 1.899 0.575 0.512 0.941 0.471 CB 1.288 18 residues pruned to eliminate duplicates Z: 33 44.011 2.204 0.984 0.668 1.000 0.781 CB 1.523 35 residues pruned to eliminate duplicates Z: 30 25.916 2.185 0.688 0.534 0.828 0.655 CB 1.524 30 residues pruned to eliminate duplicates Z: 9 14.006 1.896 0.483 0.653 1.000 0.375 CA 1.527 Z: 30 13.510 1.900 0.431 0.424 0.793 0.414 CB 1.259 30 residues pruned to eliminate duplicates Z: 9 7.747 1.852 0.369 0.810 0.875 0.625 CB 0.943 9 residues pruned to eliminate duplicates Z: 8 13.307 1.952 1.056 0.558 0.857 0.571 CA 1.381 8 residues pruned to eliminate duplicates Z: 11 13.545 1.749 1.167 0.547 0.900 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 9.471 1.823 0.423 0.489 1.000 0.800 CA 1.651 6 residues pruned to eliminate duplicates Z: 11 11.654 1.984 0.387 0.478 1.000 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 10 3.769 1.479 0.287 0.457 0.889 0.444 CB 0.776 Z: 45 26.488 2.044 0.520 0.523 0.909 0.477 CB 1.382 45 residues pruned to eliminate duplicates Z: 6 2.634 1.372 1.017 0.698 0.800 0.400 CB 0.444 6 residues pruned to eliminate duplicates Z: 104 56.187 2.182 0.570 0.586 0.961 0.670 CB 1.549 104 residues pruned to eliminate duplicates Z: 7 2.562 1.700 0.755 0.602 0.833 0.500 CB 0.382 7 residues pruned to eliminate duplicates Z: 13 14.880 1.902 0.390 0.637 0.917 0.750 CB 1.559 13 residues pruned to eliminate duplicates Z: 7 4.222 1.871 -0.204 0.616 1.000 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 6.056 1.532 0.247 0.818 1.000 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 13 11.430 1.780 0.842 0.584 0.917 0.583 CB 1.012 13 residues pruned to eliminate duplicates Z: 17 22.401 1.990 0.566 0.862 0.938 0.312 CB 1.408 17 residues pruned to eliminate duplicates Z: 17 17.654 2.136 0.774 0.400 0.875 0.688 CB 1.479 17 residues pruned to eliminate duplicates Z: 9 7.714 1.797 0.072 0.675 0.875 0.500 CB 1.377 9 residues pruned to eliminate duplicates Z: 31 26.593 2.095 0.679 0.618 0.867 0.533 CB 1.425 31 residues pruned to eliminate duplicates Z: 28 28.070 2.162 0.488 0.593 0.963 0.667 CB 1.596 28 residues pruned to eliminate duplicates Z: 23 31.502 2.087 0.772 0.688 1.000 0.773 CB 1.529 23 residues pruned to eliminate duplicates Z: 48 35.279 2.223 0.617 0.530 0.894 0.553 CB 1.556 48 residues pruned to eliminate duplicates Z: 19 16.592 1.968 0.563 0.513 0.833 0.333 CB 1.506 19 residues pruned to eliminate duplicates Z: 10 10.526 2.039 0.334 0.676 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 8.177 1.737 0.037 0.784 1.000 0.889 CB 1.179 10 residues pruned to eliminate duplicates Z: 14 12.312 1.910 0.552 0.543 0.769 0.615 CB 1.436 14 residues pruned to eliminate duplicates Z: 10 12.376 2.162 0.978 0.538 0.889 0.778 CB 1.046 10 residues pruned to eliminate duplicates Z: 15 10.885 1.849 0.367 0.502 0.929 0.857 CB 1.237 15 residues pruned to eliminate duplicates Z: 6 5.548 1.977 0.283 0.771 1.000 1.000 CB 0.770 6 residues pruned to eliminate duplicates Z: 14 20.004 2.094 0.716 0.568 0.923 0.846 CB 1.567 14 residues pruned to eliminate duplicates Z: 10 9.719 2.024 0.023 0.791 0.889 0.667 CA 1.363 9 residues pruned to eliminate duplicates Z: 16 8.042 1.979 0.319 0.336 0.867 0.467 CB 1.098 16 residues pruned to eliminate duplicates Z: 40 31.437 2.183 0.542 0.548 0.923 0.590 CB 1.546 40 residues pruned to eliminate duplicates Z: 10 16.484 2.033 0.563 0.681 1.000 1.000 CB 1.464 10 residues pruned to eliminate duplicates Z: 18 16.118 2.031 0.415 0.480 1.000 0.412 CB 1.388 17 residues pruned to eliminate duplicates Z: 7 3.404 1.697 0.048 0.687 0.833 0.833 CA 0.790 7 residues pruned to eliminate duplicates Z: 17 27.823 2.030 0.604 0.923 1.000 0.688 CB 1.502 17 residues pruned to eliminate duplicates Z: 17 8.354 1.825 0.215 0.373 0.875 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 6 2.485 1.205 0.222 0.661 1.000 0.800 N 0.650 Z: 11 14.514 2.092 0.451 0.615 1.000 0.500 CA 1.355 11 residues pruned to eliminate duplicates Z: 10 9.211 1.863 0.160 0.539 1.000 0.556 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 5.690 1.621 -0.173 0.839 0.889 0.778 C 1.189 10 residues pruned to eliminate duplicates Z: 7 8.259 2.163 0.104 0.895 1.000 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 11 14.083 1.994 0.349 0.693 1.000 0.900 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 13.500 2.060 0.413 0.633 0.900 0.600 CA 1.437 11 residues pruned to eliminate duplicates Z: 6 4.254 1.901 -0.112 0.466 0.800 0.800 CB 1.459 5 residues pruned to eliminate duplicates Z: 10 13.345 2.046 0.361 0.719 1.000 0.333 CA 1.311 10 residues pruned to eliminate duplicates Z: 15 37.348 2.318 0.693 0.945 1.000 0.571 CB 1.761 15 residues pruned to eliminate duplicates Z: 14 8.178 1.905 0.553 0.389 0.846 0.692 CB 1.019 14 residues pruned to eliminate duplicates Z: 7 2.235 1.582 0.060 0.469 0.833 0.500 CB 0.673 Z: 12 22.244 2.153 0.630 0.642 1.000 1.000 CB 1.674 12 residues pruned to eliminate duplicates Z: 7 2.992 1.700 0.364 0.283 0.667 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 10 12.528 2.058 0.649 0.554 0.889 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 28 31.070 2.075 0.738 0.682 0.889 0.519 CB 1.578 28 residues pruned to eliminate duplicates Z: 126 63.007 2.199 0.613 0.583 0.920 0.672 CB 1.595 126 residues pruned to eliminate duplicates Z: 27 13.942 1.773 0.407 0.506 0.923 0.538 CB 1.180 27 residues pruned to eliminate duplicates Z: 13 13.112 2.113 0.396 0.668 0.833 0.583 CA 1.318 13 residues pruned to eliminate duplicates Z: 11 4.573 1.676 0.128 0.492 0.900 0.600 CB 0.858 11 residues pruned to eliminate duplicates Z: 47 30.206 2.120 0.568 0.500 0.935 0.587 CB 1.433 47 residues pruned to eliminate duplicates Z: 9 10.899 1.991 0.374 0.880 1.000 0.750 CB 1.021 9 residues pruned to eliminate duplicates Z: 19 13.226 1.945 0.528 0.402 0.833 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 12 10.300 1.896 0.209 0.582 0.909 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 11.172 2.055 0.601 0.578 0.857 0.857 CB 1.389 8 residues pruned to eliminate duplicates Z: 106 52.011 2.171 0.660 0.552 0.905 0.552 CB 1.481 106 residues pruned to eliminate duplicates Z: 7 11.378 1.988 0.650 0.530 1.000 1.000 CA 1.375 Z: 18 8.414 1.790 0.285 0.485 0.882 0.412 CB 1.020 18 residues pruned to eliminate duplicates Z: 35 21.308 1.990 0.530 0.489 0.853 0.529 CB 1.423 35 residues pruned to eliminate duplicates Z: 6 6.315 1.771 0.390 0.661 0.800 0.800 CA 1.236 6 residues pruned to eliminate duplicates Z: 6 6.279 1.974 0.010 0.478 1.000 0.600 CB 1.440 Z: 119 55.027 2.169 0.602 0.547 0.915 0.661 CB 1.522 119 residues pruned to eliminate duplicates Z: 18 20.157 2.101 0.655 0.488 0.941 0.647 CB 1.512 18 residues pruned to eliminate duplicates Z: 9 4.406 1.749 -0.004 0.500 0.750 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 12 7.911 1.755 0.312 0.483 0.909 0.727 CB 1.159 12 residues pruned to eliminate duplicates Z: 6 8.648 1.738 0.450 0.885 1.000 1.000 CB 1.108 6 residues pruned to eliminate duplicates Z: 23 27.046 2.016 0.861 0.695 0.864 0.636 CB 1.489 23 residues pruned to eliminate duplicates Z: 10 17.128 2.084 0.814 0.752 0.889 0.778 CA 1.357 20 residues pruned to eliminate duplicates Z: 6 3.629 1.524 0.473 0.409 0.800 0.400 N 0.995 Z: 12 24.874 2.124 0.620 0.883 1.000 1.000 CA 1.576 12 residues pruned to eliminate duplicates Z: 8 3.293 1.771 0.014 0.408 0.857 0.429 CB 0.890 Z: 18 12.251 1.813 0.691 0.435 0.765 0.471 CB 1.355 15 residues pruned to eliminate duplicates Z: 12 19.615 2.061 0.890 0.477 0.909 0.636 CA 1.711 12 residues pruned to eliminate duplicates Z: 14 19.153 2.001 0.299 0.778 1.000 0.846 CA 1.599 14 residues pruned to eliminate duplicates Z: 17 23.095 2.106 0.849 0.453 1.000 0.625 CB 1.556 17 residues pruned to eliminate duplicates Z: 18 17.682 2.008 0.441 0.497 1.000 0.647 CA 1.487 18 residues pruned to eliminate duplicates Z: 38 19.177 1.979 0.475 0.505 0.838 0.514 CB 1.282 38 residues pruned to eliminate duplicates Z: 85 40.409 2.108 0.543 0.530 0.917 0.583 CB 1.435 93 residues pruned to eliminate duplicates Z: 22 33.482 2.140 0.732 0.742 0.952 0.857 CA 1.667 22 residues pruned to eliminate duplicates Z: 31 29.797 2.115 0.781 0.557 0.900 0.667 CB 1.518 31 residues pruned to eliminate duplicates Z: 47 20.323 1.977 0.533 0.440 0.891 0.413 CB 1.180 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 83 41.246 2.091 0.565 0.513 0.902 0.659 CB 1.522 99 residues pruned to eliminate duplicates Z: 18 15.974 2.011 0.629 0.450 0.882 0.706 CA 1.411 Z: 6 2.703 1.559 0.653 0.240 0.600 0.200 CA 1.057 6 residues pruned to eliminate duplicates Z: 19 17.103 2.102 0.531 0.416 0.944 0.556 CB 1.449 20 residues pruned to eliminate duplicates Z: 6 2.541 1.343 0.169 0.387 1.000 0.600 CA 0.815 6 residues pruned to eliminate duplicates Z: 17 14.924 2.060 0.465 0.447 0.875 0.500 CB 1.492 17 residues pruned to eliminate duplicates Z: 11 18.996 2.177 0.632 0.659 1.000 0.600 CA 1.459 11 residues pruned to eliminate duplicates Z: 12 17.880 2.164 0.604 0.614 1.000 0.727 CB 1.394 12 residues pruned to eliminate duplicates Z: 10 17.287 2.223 0.411 0.625 1.000 0.556 CA 1.633 10 residues pruned to eliminate duplicates Z: 17 15.620 1.920 0.529 0.506 1.000 0.688 CA 1.323 17 residues pruned to eliminate duplicates Z: 13 17.957 2.112 0.590 0.619 0.917 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 20 12.873 2.024 0.361 0.425 0.947 0.526 CB 1.224 20 residues pruned to eliminate duplicates Z: 22 15.376 1.915 0.597 0.502 0.857 0.571 CB 1.278 21 residues pruned to eliminate duplicates Z: 9 10.747 1.859 0.512 0.780 1.000 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 10 9.058 1.737 0.386 0.676 0.889 0.222 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 7.928 1.828 0.500 0.471 0.900 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 10 7.766 1.924 0.304 0.545 0.889 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 8.825 1.938 0.393 0.547 0.889 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 10 8.497 1.904 0.302 0.599 0.889 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 16 8.487 1.749 0.305 0.533 0.867 0.533 CB 1.072 10 residues pruned to eliminate duplicates Z: 6 3.825 1.549 0.541 0.252 0.800 0.600 C 1.192 6 residues pruned to eliminate duplicates Z: 15 10.054 1.960 0.219 0.408 0.929 0.714 CB 1.334 15 residues pruned to eliminate duplicates Z: 22 10.839 1.719 0.329 0.437 0.857 0.667 CB 1.289 22 residues pruned to eliminate duplicates Z: 13 17.270 1.985 0.550 0.631 1.000 0.750 CB 1.433 13 residues pruned to eliminate duplicates Z: 6 6.544 1.485 0.589 0.492 1.000 0.600 N 1.251 6 residues pruned to eliminate duplicates Z: 9 15.952 2.259 0.493 0.614 0.875 0.625 CB 1.715 9 residues pruned to eliminate duplicates Z: 23 42.604 2.141 1.219 0.681 1.000 0.682 CB 1.619 23 residues pruned to eliminate duplicates Z: 35 42.959 2.137 0.982 0.600 0.971 0.706 CB 1.630 35 residues pruned to eliminate duplicates Z: 13 32.264 2.111 0.999 0.928 1.000 0.917 CB 1.546 12 residues pruned to eliminate duplicates Z: 12 32.835 2.102 1.053 0.939 1.000 0.818 CB 1.594 12 residues pruned to eliminate duplicates Z: 34 44.745 2.170 1.064 0.680 0.970 0.788 CB 1.520 34 residues pruned to eliminate duplicates Z: 34 48.001 2.196 1.072 0.657 1.000 0.667 CB 1.587 34 residues pruned to eliminate duplicates Z: 23 41.858 2.154 1.216 0.691 0.955 0.591 CB 1.645 23 residues pruned to eliminate duplicates Z: 23 44.383 2.134 1.288 0.742 1.000 0.636 CB 1.561 23 residues pruned to eliminate duplicates Z: 15 24.740 2.068 0.879 0.756 0.929 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 70 44.289 2.057 0.730 0.589 0.957 0.638 CB 1.438 70 residues pruned to eliminate duplicates Z: 35 44.020 2.190 0.948 0.644 0.971 0.765 CB 1.594 36 residues pruned to eliminate duplicates Z: 14 28.320 2.064 0.999 0.687 0.923 0.769 CA 1.738 14 residues pruned to eliminate duplicates Z: 24 38.301 2.130 1.149 0.706 0.957 0.696 CB 1.512 23 residues pruned to eliminate duplicates Z: 7 11.129 1.853 1.003 0.480 1.000 0.500 CA 1.250 7 residues pruned to eliminate duplicates Z: 21 47.393 2.283 1.259 0.714 1.000 0.700 CB 1.692 21 residues pruned to eliminate duplicates Z: 21 41.296 2.285 0.905 0.718 1.000 0.750 CA 1.741 21 residues pruned to eliminate duplicates Z: 37 33.875 2.097 0.789 0.569 0.944 0.722 CB 1.490 37 residues pruned to eliminate duplicates Z: 114 62.031 2.198 0.758 0.560 0.929 0.664 CB 1.533 114 residues pruned to eliminate duplicates Z: 23 38.655 2.167 1.037 0.733 0.955 0.727 CB 1.587 22 residues pruned to eliminate duplicates Z: 6 5.042 1.676 1.128 0.294 0.600 0.400 C 1.327 6 residues pruned to eliminate duplicates Z: 35 46.100 2.147 1.071 0.675 1.000 0.735 CB 1.512 35 residues pruned to eliminate duplicates Z: 11 24.828 2.244 0.698 0.674 1.000 0.900 CB 1.756 11 residues pruned to eliminate duplicates Z: 35 37.999 2.157 0.891 0.613 0.941 0.735 CB 1.526 35 residues pruned to eliminate duplicates Z: 13 24.451 2.136 0.740 0.586 1.000 0.833 CB 1.748 13 residues pruned to eliminate duplicates Z: 35 44.219 2.189 0.941 0.652 1.000 0.824 CB 1.549 35 residues pruned to eliminate duplicates Z: 12 20.186 2.225 0.670 0.511 0.909 0.727 CB 1.782 12 residues pruned to eliminate duplicates Z: 11 23.355 2.230 0.780 0.574 1.000 1.000 CB 1.734 11 residues pruned to eliminate duplicates Z: 137 54.555 2.170 0.563 0.526 0.912 0.625 CB 1.474 137 residues pruned to eliminate duplicates Z: 69 44.367 2.221 0.632 0.545 0.912 0.735 CB 1.557 69 residues pruned to eliminate duplicates Z: 54 25.501 2.002 0.555 0.447 0.906 0.585 CB 1.312 54 residues pruned to eliminate duplicates Z: 34 25.538 2.079 0.410 0.584 0.939 0.697 CB 1.490 34 residues pruned to eliminate duplicates Z: 6 3.147 1.388 0.874 0.343 0.800 0.600 CA 0.802 6 residues pruned to eliminate duplicates Z: 33 27.116 2.070 0.558 0.579 0.906 0.719 CB 1.521 33 residues pruned to eliminate duplicates Z: 58 38.773 2.208 0.628 0.521 0.930 0.702 CB 1.504 58 residues pruned to eliminate duplicates Z: 133 54.012 2.173 0.562 0.511 0.917 0.652 CB 1.494 133 residues pruned to eliminate duplicates Z: 29 21.623 2.040 0.501 0.557 0.929 0.607 CB 1.361 29 residues pruned to eliminate duplicates Z: 32 25.190 2.090 0.503 0.587 0.903 0.774 CB 1.467 32 residues pruned to eliminate duplicates Z: 131 58.483 2.184 0.588 0.541 0.938 0.608 CB 1.514 131 residues pruned to eliminate duplicates Z: 114 52.430 2.190 0.527 0.536 0.920 0.619 CB 1.546 114 residues pruned to eliminate duplicates Z: 43 27.336 2.056 0.560 0.558 0.905 0.643 CB 1.374 43 residues pruned to eliminate duplicates Z: 107 55.254 2.207 0.574 0.556 0.934 0.660 CB 1.566 107 residues pruned to eliminate duplicates Z: 34 22.512 2.026 0.419 0.549 0.939 0.606 CB 1.383 34 residues pruned to eliminate duplicates Z: 36 24.814 2.016 0.489 0.527 0.914 0.629 CB 1.489 36 residues pruned to eliminate duplicates Z: 106 54.488 2.202 0.586 0.540 0.933 0.657 CB 1.569 106 residues pruned to eliminate duplicates Z: 34 23.706 2.084 0.458 0.605 0.879 0.697 CB 1.399 34 residues pruned to eliminate duplicates Z: 64 37.987 2.172 0.668 0.498 0.905 0.635 CB 1.463 64 residues pruned to eliminate duplicates Z: 99 55.121 2.191 0.647 0.569 0.939 0.663 CB 1.539 99 residues pruned to eliminate duplicates Z: 26 24.272 2.110 0.427 0.623 0.960 0.760 CB 1.496 26 residues pruned to eliminate duplicates Z: 33 28.092 2.064 0.607 0.567 0.938 0.656 CB 1.496 33 residues pruned to eliminate duplicates Z: 26 23.045 2.066 0.473 0.618 0.920 0.680 CB 1.472 26 residues pruned to eliminate duplicates Z: 12 20.033 2.131 0.567 0.730 1.000 0.818 CA 1.471 12 residues pruned to eliminate duplicates Z: 15 17.273 2.144 0.518 0.584 0.857 0.571 CA 1.526 15 residues pruned to eliminate duplicates Z: 112 58.142 2.217 0.567 0.560 0.946 0.685 CB 1.584 112 residues pruned to eliminate duplicates Z: 37 23.008 2.053 0.405 0.565 0.917 0.694 CB 1.362 37 residues pruned to eliminate duplicates Z: 97 50.881 2.224 0.534 0.563 0.917 0.750 CB 1.562 97 residues pruned to eliminate duplicates Z: 38 21.931 2.042 0.504 0.542 0.865 0.622 CB 1.303 38 residues pruned to eliminate duplicates Z: 33 26.576 2.065 0.565 0.596 0.938 0.625 CB 1.415 33 residues pruned to eliminate duplicates Z: 57 33.019 2.205 0.563 0.488 0.911 0.661 CB 1.424 57 residues pruned to eliminate duplicates Z: 35 20.492 2.023 0.519 0.567 0.882 0.559 CB 1.214 35 residues pruned to eliminate duplicates Z: 105 52.242 2.191 0.540 0.552 0.942 0.644 CB 1.531 105 residues pruned to eliminate duplicates Z: 104 52.076 2.210 0.567 0.542 0.932 0.680 CB 1.526 104 residues pruned to eliminate duplicates Z: 50 34.050 2.218 0.522 0.496 0.959 0.571 CB 1.509 50 residues pruned to eliminate duplicates Z: 61 37.067 2.208 0.629 0.493 0.933 0.633 CB 1.435 61 residues pruned to eliminate duplicates Z: 111 52.822 2.202 0.549 0.555 0.909 0.673 CB 1.538 111 residues pruned to eliminate duplicates Z: 85 49.799 2.214 0.614 0.547 0.905 0.690 CB 1.605 85 residues pruned to eliminate duplicates Z: 89 46.663 2.193 0.681 0.522 0.875 0.602 CB 1.510 89 residues pruned to eliminate duplicates Z: 73 47.788 2.209 0.705 0.546 0.944 0.639 CB 1.513 73 residues pruned to eliminate duplicates Z: 60 37.590 2.143 0.650 0.479 0.932 0.644 CB 1.517 60 residues pruned to eliminate duplicates Z: 89 46.826 2.217 0.574 0.489 0.898 0.568 CB 1.611 89 residues pruned to eliminate duplicates Z: 98 50.459 2.208 0.555 0.558 0.918 0.639 CB 1.536 98 residues pruned to eliminate duplicates Z: 80 40.624 2.200 0.553 0.496 0.886 0.557 CB 1.516 80 residues pruned to eliminate duplicates Z: 103 45.812 2.186 0.535 0.492 0.902 0.608 CB 1.511 103 residues pruned to eliminate duplicates Z: 78 57.666 2.294 0.670 0.569 0.974 0.662 CB 1.647 78 residues pruned to eliminate duplicates Z: 73 49.858 2.249 0.678 0.559 0.917 0.694 CB 1.604 73 residues pruned to eliminate duplicates Z: 105 55.304 2.213 0.639 0.543 0.942 0.654 CB 1.522 105 residues pruned to eliminate duplicates Z: 60 44.387 2.260 0.648 0.526 0.898 0.678 CB 1.684 60 residues pruned to eliminate duplicates Z: 84 59.130 2.239 0.727 0.577 0.940 0.747 CB 1.659 84 residues pruned to eliminate duplicates Z: 54 45.372 2.302 0.772 0.532 0.906 0.623 CB 1.634 54 residues pruned to eliminate duplicates Z: 119 52.113 2.188 0.573 0.524 0.890 0.653 CB 1.530 119 residues pruned to eliminate duplicates Z: 86 56.978 2.245 0.654 0.574 0.941 0.706 CB 1.647 86 residues pruned to eliminate duplicates Z: 56 40.853 2.266 0.638 0.519 0.891 0.600 CB 1.634 56 residues pruned to eliminate duplicates Z: 105 53.136 2.202 0.582 0.549 0.942 0.692 CB 1.514 105 residues pruned to eliminate duplicates Z: 39 31.936 2.275 0.579 0.476 0.895 0.658 CB 1.650 39 residues pruned to eliminate duplicates Z: 107 55.590 2.205 0.622 0.547 0.934 0.717 CB 1.544 107 residues pruned to eliminate duplicates Z: 112 56.111 2.163 0.626 0.563 0.928 0.694 CB 1.536 112 residues pruned to eliminate duplicates Z: 84 57.519 2.283 0.584 0.572 0.976 0.699 CB 1.669 84 residues pruned to eliminate duplicates Z: 105 52.866 2.215 0.550 0.562 0.942 0.692 CB 1.509 105 residues pruned to eliminate duplicates Z: 104 56.524 2.211 0.583 0.594 0.932 0.718 CB 1.561 104 residues pruned to eliminate duplicates Z: 84 55.366 2.251 0.579 0.584 0.952 0.651 CB 1.657 84 residues pruned to eliminate duplicates Z: 96 49.394 2.182 0.685 0.532 0.895 0.642 CB 1.493 96 residues pruned to eliminate duplicates Z: 58 45.426 2.182 0.700 0.615 0.947 0.737 CB 1.536 58 residues pruned to eliminate duplicates Z: 118 53.425 2.179 0.546 0.542 0.932 0.684 CB 1.510 118 residues pruned to eliminate duplicates Z: 50 42.971 2.205 0.565 0.655 0.939 0.735 CB 1.641 50 residues pruned to eliminate duplicates Z: 53 43.901 2.150 0.702 0.619 0.923 0.731 CB 1.610 53 residues pruned to eliminate duplicates Z: 52 40.456 2.150 0.664 0.617 0.922 0.706 CB 1.539 52 residues pruned to eliminate duplicates Z: 54 46.224 2.188 0.686 0.624 0.962 0.642 CB 1.592 54 residues pruned to eliminate duplicates Z: 52 41.253 2.151 0.670 0.615 0.941 0.686 CB 1.532 52 residues pruned to eliminate duplicates Z: 50 44.938 2.184 0.660 0.654 0.959 0.714 CB 1.599 50 residues pruned to eliminate duplicates Z: 104 55.156 2.181 0.632 0.577 0.942 0.612 CB 1.505 104 residues pruned to eliminate duplicates Z: 51 44.447 2.170 0.740 0.629 0.920 0.720 CB 1.602 51 residues pruned to eliminate duplicates Z: 106 53.909 2.199 0.654 0.557 0.895 0.686 CB 1.530 106 residues pruned to eliminate duplicates Z: 55 33.015 2.136 0.533 0.523 0.889 0.556 CB 1.509 55 residues pruned to eliminate duplicates Z: 85 65.475 2.256 0.797 0.599 0.964 0.655 CB 1.663 85 residues pruned to eliminate duplicates Z: 59 46.731 2.199 0.695 0.626 0.914 0.672 CB 1.600 59 residues pruned to eliminate duplicates Z: 105 55.598 2.194 0.659 0.564 0.933 0.596 CB 1.509 105 residues pruned to eliminate duplicates Z: 79 56.122 2.250 0.733 0.582 0.936 0.667 CB 1.609 79 residues pruned to eliminate duplicates Z: 78 42.763 2.149 0.667 0.545 0.870 0.519 CB 1.495 78 residues pruned to eliminate duplicates Z: 58 44.556 2.139 0.773 0.574 0.912 0.596 CB 1.589 58 residues pruned to eliminate duplicates Z: 54 35.887 2.159 0.586 0.554 0.887 0.660 CB 1.540 54 residues pruned to eliminate duplicates Z: 52 43.722 2.148 0.718 0.617 0.961 0.569 CB 1.546 52 residues pruned to eliminate duplicates Z: 50 48.961 2.179 0.864 0.638 0.959 0.531 CB 1.579 50 residues pruned to eliminate duplicates Z: 27 31.423 2.202 0.697 0.581 0.923 0.769 CB 1.652 27 residues pruned to eliminate duplicates Z: 51 50.353 2.192 0.822 0.651 1.000 0.680 CB 1.548 51 residues pruned to eliminate duplicates Z: 51 44.740 2.177 0.750 0.635 0.920 0.580 CB 1.592 51 residues pruned to eliminate duplicates Z: 117 57.117 2.175 0.668 0.524 0.940 0.543 CB 1.520 117 residues pruned to eliminate duplicates Z: 105 60.972 2.207 0.725 0.577 0.952 0.692 CB 1.532 105 residues pruned to eliminate duplicates Z: 30 26.907 2.117 0.734 0.532 0.897 0.621 CB 1.472 30 residues pruned to eliminate duplicates Z: 50 49.501 2.211 0.823 0.642 0.959 0.673 CB 1.602 50 residues pruned to eliminate duplicates Z: 26 29.177 2.235 0.635 0.563 0.880 0.680 CB 1.706 26 residues pruned to eliminate duplicates Z: 51 46.140 2.189 0.759 0.627 0.940 0.600 CB 1.599 51 residues pruned to eliminate duplicates Z: 105 55.804 2.202 0.657 0.567 0.913 0.683 CB 1.538 105 residues pruned to eliminate duplicates Z: 53 47.812 2.162 0.705 0.641 0.981 0.615 CB 1.607 53 residues pruned to eliminate duplicates Z: 28 23.745 2.155 0.560 0.566 0.852 0.704 CB 1.497 28 residues pruned to eliminate duplicates Z: 51 45.074 2.154 0.701 0.652 0.980 0.540 CB 1.541 51 residues pruned to eliminate duplicates Z: 29 29.363 2.159 0.604 0.576 0.964 0.679 CB 1.545 29 residues pruned to eliminate duplicates Z: 53 44.048 2.153 0.727 0.630 0.942 0.558 CB 1.543 53 residues pruned to eliminate duplicates Z: 79 53.964 2.256 0.663 0.582 0.949 0.667 CB 1.586 79 residues pruned to eliminate duplicates Z: 50 42.658 2.199 0.687 0.646 0.918 0.612 CB 1.560 50 residues pruned to eliminate duplicates Z: 27 27.196 2.206 0.575 0.574 0.885 0.692 CB 1.617 27 residues pruned to eliminate duplicates Z: 78 40.785 2.147 0.644 0.521 0.909 0.481 CB 1.419 78 residues pruned to eliminate duplicates Z: 26 30.954 2.262 0.588 0.556 1.000 0.720 CB 1.633 26 residues pruned to eliminate duplicates Z: 81 46.318 2.160 0.648 0.558 0.925 0.600 CB 1.487 81 residues pruned to eliminate duplicates Z: 112 52.831 2.213 0.593 0.491 0.919 0.550 CB 1.562 112 residues pruned to eliminate duplicates Z: 131 59.782 2.207 0.623 0.538 0.931 0.631 CB 1.514 131 residues pruned to eliminate duplicates Z: 33 19.104 2.169 0.352 0.392 0.906 0.531 CB 1.424 33 residues pruned to eliminate duplicates Z: 15 14.835 2.217 0.312 0.431 0.857 0.429 CB 1.709 15 residues pruned to eliminate duplicates Z: 70 40.176 2.168 0.589 0.548 0.913 0.522 CB 1.467 70 residues pruned to eliminate duplicates Z: 132 59.609 2.190 0.619 0.547 0.939 0.656 CB 1.495 132 residues pruned to eliminate duplicates Z: 32 17.598 2.095 0.416 0.413 0.871 0.484 CB 1.340 32 residues pruned to eliminate duplicates Z: 82 45.074 2.146 0.536 0.575 0.926 0.593 CB 1.526 82 residues pruned to eliminate duplicates Z: 133 55.148 2.178 0.604 0.533 0.909 0.583 CB 1.462 133 residues pruned to eliminate duplicates Z: 39 17.644 1.933 0.490 0.363 0.868 0.553 CB 1.327 39 residues pruned to eliminate duplicates Z: 33 18.074 2.033 0.385 0.427 0.844 0.562 CB 1.451 33 residues pruned to eliminate duplicates Z: 24 9.986 1.960 0.310 0.330 0.870 0.304 CB 1.124 24 residues pruned to eliminate duplicates Z: 130 52.641 2.154 0.575 0.512 0.915 0.589 CB 1.476 130 residues pruned to eliminate duplicates Z: 17 7.358 1.996 0.342 0.265 0.750 0.438 CB 1.197 17 residues pruned to eliminate duplicates Z: 13 6.778 2.051 0.268 0.271 0.750 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 77 48.240 2.181 0.618 0.571 0.947 0.645 CB 1.545 77 residues pruned to eliminate duplicates Z: 68 31.337 2.120 0.493 0.419 0.896 0.522 CB 1.470 68 residues pruned to eliminate duplicates Z: 22 11.555 1.969 0.387 0.336 0.952 0.476 CB 1.159 22 residues pruned to eliminate duplicates Z: 16 13.692 2.015 0.775 0.421 0.867 0.600 CB 1.238 16 residues pruned to eliminate duplicates Z: 80 46.498 2.141 0.673 0.556 0.949 0.570 CB 1.457 80 residues pruned to eliminate duplicates Z: 17 11.690 2.065 0.428 0.324 0.875 0.438 CB 1.375 17 residues pruned to eliminate duplicates Z: 20 11.896 2.088 0.599 0.286 0.842 0.632 CB 1.234 20 residues pruned to eliminate duplicates Z: 31 15.882 2.051 0.377 0.380 0.867 0.533 CB 1.347 31 residues pruned to eliminate duplicates Z: 21 12.369 1.948 0.597 0.287 0.950 0.550 CB 1.190 21 residues pruned to eliminate duplicates Z: 12 13.611 1.954 0.868 0.607 0.909 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 19 17.199 2.078 0.690 0.494 0.889 0.500 CB 1.307 19 residues pruned to eliminate duplicates Z: 82 48.219 2.153 0.694 0.560 0.938 0.531 CB 1.477 82 residues pruned to eliminate duplicates Z: 29 19.461 1.892 0.661 0.470 0.893 0.536 CB 1.351 29 residues pruned to eliminate duplicates Z: 17 12.058 1.744 0.622 0.432 0.875 0.500 CA 1.306 17 residues pruned to eliminate duplicates Z: 12 12.695 1.928 0.779 0.553 0.818 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 18.224 2.084 0.849 0.659 0.889 0.778 CB 1.530 10 residues pruned to eliminate duplicates Z: 30 19.028 2.011 0.696 0.504 0.828 0.552 CB 1.246 30 residues pruned to eliminate duplicates Z: 27 22.591 2.022 0.657 0.552 0.962 0.423 CB 1.307 27 residues pruned to eliminate duplicates Z: 13 17.397 2.078 0.448 0.700 1.000 0.750 CA 1.391 13 residues pruned to eliminate duplicates Z: 24 17.310 2.001 0.594 0.419 0.913 0.609 CB 1.349 24 residues pruned to eliminate duplicates Z: 152 65.482 2.183 0.683 0.550 0.947 0.656 CB 1.458 153 residues pruned to eliminate duplicates Z: 9 17.870 2.162 0.754 0.774 0.875 0.500 CA 1.495 9 residues pruned to eliminate duplicates Z: 20 12.583 2.085 0.465 0.422 0.789 0.421 CB 1.298 20 residues pruned to eliminate duplicates Z: 15 17.217 2.173 0.719 0.551 0.857 0.429 CB 1.368 15 residues pruned to eliminate duplicates Z: 27 27.074 2.103 0.803 0.513 1.000 0.654 CB 1.382 26 residues pruned to eliminate duplicates Z: 9 16.749 2.148 0.855 0.616 1.000 0.625 CA 1.332 9 residues pruned to eliminate duplicates Z: 29 23.284 2.029 0.657 0.544 0.929 0.571 CB 1.350 29 residues pruned to eliminate duplicates Z: 18 17.114 2.101 0.675 0.449 0.882 0.471 CB 1.409 18 residues pruned to eliminate duplicates Z: 99 55.298 2.150 0.697 0.566 0.969 0.602 CB 1.481 99 residues pruned to eliminate duplicates Z: 6 4.212 1.500 0.341 0.378 1.000 0.400 CB 1.067 6 residues pruned to eliminate duplicates Z: 55 31.930 2.172 0.587 0.411 0.944 0.593 CB 1.466 19 residues pruned to eliminate duplicates Z: 7 8.958 1.796 0.334 0.834 1.000 0.833 CB 1.144 7 residues pruned to eliminate duplicates Z: 20 18.877 2.030 0.634 0.643 0.947 0.737 CB 1.205 20 residues pruned to eliminate duplicates Z: 73 40.494 2.138 0.586 0.507 0.944 0.569 CB 1.479 73 residues pruned to eliminate duplicates Z: 81 39.693 2.113 0.473 0.520 0.938 0.538 CB 1.492 81 residues pruned to eliminate duplicates Z: 8 10.702 1.636 0.567 0.881 1.000 0.857 CB 1.143 8 residues pruned to eliminate duplicates Z: 43 32.785 2.172 0.668 0.482 0.976 0.595 CB 1.457 43 residues pruned to eliminate duplicates Z: 20 21.756 2.061 0.658 0.642 1.000 0.737 CB 1.279 20 residues pruned to eliminate duplicates Z: 20 20.361 2.030 0.686 0.638 0.947 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 13 22.157 2.215 0.941 0.645 0.917 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 13 20.184 2.220 0.689 0.688 0.917 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 13 22.899 2.214 0.727 0.693 1.000 0.667 CB 1.449 13 residues pruned to eliminate duplicates Z: 13 20.127 2.178 0.754 0.641 0.917 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 36 35.698 2.261 0.782 0.534 0.943 0.543 CB 1.536 36 residues pruned to eliminate duplicates Z: 20 19.158 2.068 0.472 0.686 0.947 0.579 CB 1.284 20 residues pruned to eliminate duplicates Z: 48 29.673 2.130 0.541 0.475 0.979 0.511 CB 1.383 48 residues pruned to eliminate duplicates Z: 21 18.067 2.011 0.669 0.652 0.850 0.700 CB 1.230 21 residues pruned to eliminate duplicates Z: 47 23.828 2.101 0.514 0.468 0.848 0.478 CB 1.346 47 residues pruned to eliminate duplicates Z: 88 37.775 2.088 0.502 0.513 0.897 0.506 CB 1.422 88 residues pruned to eliminate duplicates Z: 46 32.471 2.165 0.623 0.502 0.978 0.511 CB 1.406 46 residues pruned to eliminate duplicates Z: 48 31.844 2.121 0.661 0.496 0.957 0.511 CB 1.383 48 residues pruned to eliminate duplicates Z: 43 31.170 2.188 0.496 0.505 1.000 0.500 CB 1.462 43 residues pruned to eliminate duplicates Z: 48 29.632 2.139 0.552 0.478 0.915 0.553 CB 1.455 48 residues pruned to eliminate duplicates Z: 44 28.807 2.159 0.513 0.475 0.953 0.535 CB 1.447 44 residues pruned to eliminate duplicates Z: 90 44.925 2.111 0.574 0.561 0.944 0.539 CB 1.432 90 residues pruned to eliminate duplicates Z: 48 27.256 2.113 0.494 0.474 0.936 0.468 CB 1.381 48 residues pruned to eliminate duplicates Z: 54 36.542 2.211 0.486 0.555 0.906 0.491 CB 1.600 54 residues pruned to eliminate duplicates Z: 47 26.927 2.124 0.443 0.447 0.957 0.522 CB 1.431 47 residues pruned to eliminate duplicates Z: 29 23.031 2.175 0.391 0.462 0.964 0.536 CB 1.551 29 residues pruned to eliminate duplicates Z: 88 42.991 2.114 0.573 0.545 0.931 0.483 CB 1.425 88 residues pruned to eliminate duplicates Z: 46 27.948 2.135 0.518 0.496 0.911 0.533 CB 1.417 46 residues pruned to eliminate duplicates Z: 29 21.125 2.139 0.519 0.413 0.964 0.500 CB 1.396 29 residues pruned to eliminate duplicates Z: 48 27.595 2.112 0.396 0.489 0.979 0.574 CB 1.409 48 residues pruned to eliminate duplicates Z: 73 37.557 2.127 0.579 0.487 0.931 0.514 CB 1.435 73 residues pruned to eliminate duplicates Z: 47 28.409 2.136 0.597 0.498 0.891 0.587 CB 1.380 47 residues pruned to eliminate duplicates Z: 48 27.887 2.124 0.579 0.487 0.894 0.532 CB 1.375 48 residues pruned to eliminate duplicates Z: 48 30.993 2.104 0.654 0.500 0.957 0.511 CB 1.357 48 residues pruned to eliminate duplicates Z: 47 26.877 2.114 0.509 0.472 0.891 0.543 CB 1.433 47 residues pruned to eliminate duplicates Z: 49 31.654 2.104 0.569 0.492 1.000 0.521 CB 1.395 49 residues pruned to eliminate duplicates Z: 47 33.393 2.156 0.623 0.530 0.935 0.543 CB 1.462 47 residues pruned to eliminate duplicates Z: 59 38.150 2.186 0.523 0.540 0.966 0.603 CB 1.498 59 residues pruned to eliminate duplicates Z: 52 39.535 2.159 0.546 0.605 0.961 0.667 CB 1.562 52 residues pruned to eliminate duplicates Z: 36 30.327 2.139 0.445 0.652 0.914 0.600 CA 1.575 36 residues pruned to eliminate duplicates Z: 35 27.602 2.159 0.330 0.602 0.912 0.618 CB 1.641 35 residues pruned to eliminate duplicates Z: 35 27.971 2.151 0.449 0.620 0.853 0.529 CA 1.611 35 residues pruned to eliminate duplicates Z: 39 27.777 2.101 0.392 0.570 0.921 0.579 CA 1.563 39 residues pruned to eliminate duplicates Z: 44 28.585 2.043 0.464 0.576 0.860 0.488 CB 1.574 44 residues pruned to eliminate duplicates Z: 34 30.686 2.171 0.386 0.657 0.939 0.576 CA 1.634 34 residues pruned to eliminate duplicates Z: 41 28.107 2.047 0.417 0.598 0.900 0.500 CB 1.551 41 residues pruned to eliminate duplicates Z: 37 29.736 2.101 0.367 0.601 0.972 0.556 CB 1.613 37 residues pruned to eliminate duplicates Z: 23 29.863 2.192 0.558 0.720 0.955 0.636 CA 1.600 23 residues pruned to eliminate duplicates Z: 37 30.148 2.113 0.481 0.624 0.889 0.500 CA 1.607 37 residues pruned to eliminate duplicates Z: 42 30.694 2.034 0.554 0.611 0.951 0.634 CB 1.434 42 residues pruned to eliminate duplicates Z: 39 29.693 2.043 0.497 0.631 0.921 0.395 CB 1.512 39 residues pruned to eliminate duplicates Z: 39 32.646 2.078 0.638 0.581 0.921 0.447 CB 1.563 39 residues pruned to eliminate duplicates Z: 36 35.513 2.138 0.571 0.629 1.000 0.457 CB 1.583 36 residues pruned to eliminate duplicates Z: 42 29.892 2.044 0.560 0.641 0.878 0.439 CB 1.461 42 residues pruned to eliminate duplicates Z: 41 31.909 2.093 0.508 0.586 0.900 0.625 CB 1.635 41 residues pruned to eliminate duplicates Z: 46 32.232 2.039 0.568 0.584 0.911 0.556 CB 1.521 46 residues pruned to eliminate duplicates Z: 37 29.919 2.113 0.428 0.603 0.944 0.500 CB 1.587 37 residues pruned to eliminate duplicates Z: 39 33.551 2.076 0.605 0.617 0.947 0.605 CB 1.543 39 residues pruned to eliminate duplicates Z: 72 34.092 2.083 0.503 0.534 0.887 0.507 CB 1.409 72 residues pruned to eliminate duplicates Z: 35 32.286 2.165 0.554 0.606 0.912 0.529 CB 1.632 35 residues pruned to eliminate duplicates Z: 40 28.126 2.026 0.575 0.534 0.897 0.462 CB 1.520 40 residues pruned to eliminate duplicates Z: 38 32.043 2.056 0.624 0.630 0.919 0.541 CB 1.520 38 residues pruned to eliminate duplicates Z: 34 31.550 2.145 0.599 0.634 0.879 0.424 CA 1.607 34 residues pruned to eliminate duplicates Z: 92 43.525 2.069 0.573 0.598 0.934 0.538 CB 1.367 92 residues pruned to eliminate duplicates Z: 36 32.766 2.123 0.464 0.669 0.943 0.486 CB 1.617 36 residues pruned to eliminate duplicates Z: 39 31.163 2.091 0.559 0.652 0.868 0.553 CB 1.550 39 residues pruned to eliminate duplicates Z: 79 47.024 2.142 0.600 0.580 0.962 0.603 CB 1.497 79 residues pruned to eliminate duplicates Z: 9 8.883 2.044 0.068 0.486 1.000 0.375 CB 1.459 9 residues pruned to eliminate duplicates Z: 37 34.468 2.125 0.559 0.626 0.944 0.500 CB 1.630 37 residues pruned to eliminate duplicates Z: 26 14.054 1.806 0.407 0.540 0.920 0.640 CB 1.156 26 residues pruned to eliminate duplicates Z: 39 32.445 2.092 0.559 0.652 0.895 0.579 CB 1.565 39 residues pruned to eliminate duplicates Z: 44 21.397 1.966 0.473 0.555 0.744 0.465 CB 1.435 44 residues pruned to eliminate duplicates Z: 43 34.174 2.009 0.757 0.635 0.952 0.405 CB 1.382 43 residues pruned to eliminate duplicates Z: 7 3.712 1.639 0.095 0.721 1.000 0.167 CB 0.692 7 residues pruned to eliminate duplicates Z: 36 34.030 2.139 0.540 0.672 0.943 0.686 CB 1.580 36 residues pruned to eliminate duplicates Z: 16 9.869 1.662 0.605 0.547 0.933 0.467 CB 0.977 16 residues pruned to eliminate duplicates Z: 50 33.322 2.010 0.605 0.619 0.918 0.531 CB 1.436 50 residues pruned to eliminate duplicates Z: 15 12.611 1.744 0.784 0.549 0.929 0.571 CB 1.113 13 residues pruned to eliminate duplicates Z: 10 6.298 1.581 0.400 0.513 1.000 0.778 CB 0.936 10 residues pruned to eliminate duplicates Z: 13 11.477 1.797 0.786 0.596 0.917 0.833 CB 1.028 13 residues pruned to eliminate duplicates Z: 53 33.961 2.021 0.523 0.689 0.923 0.731 CB 1.394 53 residues pruned to eliminate duplicates Z: 25 16.524 1.909 0.545 0.595 0.875 0.708 CB 1.194 25 residues pruned to eliminate duplicates Z: 25 16.613 1.886 0.496 0.585 0.917 0.583 CB 1.208 25 residues pruned to eliminate duplicates Z: 40 18.402 1.823 0.392 0.507 0.897 0.513 CB 1.285 42 residues pruned to eliminate duplicates Z: 8 3.540 1.429 0.379 0.429 0.857 0.429 N 0.852 8 residues pruned to eliminate duplicates Z: 11 10.799 1.881 0.355 0.596 0.800 0.500 CB 1.529 11 residues pruned to eliminate duplicates Z: 6 7.150 1.779 0.878 0.436 0.800 0.400 CA 1.278 6 residues pruned to eliminate duplicates Z: 29 26.861 2.040 0.647 0.488 0.964 0.571 CB 1.585 31 residues pruned to eliminate duplicates Z: 13 19.365 2.027 0.406 0.809 1.000 0.750 CA 1.498 13 residues pruned to eliminate duplicates Z: 23 24.908 2.072 0.691 0.556 0.909 0.545 CB 1.579 23 residues pruned to eliminate duplicates Z: 22 29.884 2.173 0.643 0.602 1.000 0.667 CB 1.657 22 residues pruned to eliminate duplicates Z: 23 27.255 2.091 0.681 0.593 0.955 0.636 CB 1.585 23 residues pruned to eliminate duplicates Z: 23 31.529 2.116 0.753 0.611 1.000 0.682 CB 1.631 22 residues pruned to eliminate duplicates Z: 13 21.407 2.083 0.391 0.887 1.000 0.833 CA 1.539 13 residues pruned to eliminate duplicates Z: 23 27.621 2.103 0.688 0.566 1.000 0.545 CB 1.556 23 residues pruned to eliminate duplicates Z: 22 27.949 2.144 0.630 0.615 0.952 0.476 CB 1.643 22 residues pruned to eliminate duplicates Z: 21 33.616 2.233 0.753 0.610 1.000 0.600 CB 1.729 23 residues pruned to eliminate duplicates Z: 13 20.211 2.104 0.315 0.917 1.000 0.917 CA 1.488 13 residues pruned to eliminate duplicates Z: 23 29.095 2.105 0.715 0.601 1.000 0.636 CB 1.561 23 residues pruned to eliminate duplicates Z: 22 32.846 2.166 0.804 0.651 1.000 0.714 CB 1.594 21 residues pruned to eliminate duplicates Z: 15 22.079 2.048 0.520 0.716 0.929 0.643 CB 1.679 15 residues pruned to eliminate duplicates Z: 23 27.955 2.082 0.666 0.605 1.000 0.545 CB 1.556 23 residues pruned to eliminate duplicates Z: 22 32.471 2.177 0.805 0.603 1.000 0.619 CB 1.635 22 residues pruned to eliminate duplicates Z: 22 29.992 2.137 0.722 0.612 1.000 0.619 CB 1.600 22 residues pruned to eliminate duplicates Z: 22 28.235 2.130 0.634 0.614 1.000 0.714 CB 1.589 22 residues pruned to eliminate duplicates Z: 23 27.366 2.099 0.589 0.583 1.000 0.545 CB 1.615 23 residues pruned to eliminate duplicates Z: 35 26.919 2.030 0.494 0.580 0.971 0.676 CB 1.452 34 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 27 B: 190 C: 42 D: 44 E: 52 CC for partial structure against native data = 40.69 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.416, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.97 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.81 0.660 0.661 0.663 0.661 0.674 0.644 0.567 0.508 0.489 0.451 0.800 0.814 0.823 0.819 0.814 0.781 0.689 0.622 0.590 0.536 N 3820 3834 3901 3786 3833 3924 3865 3861 4043 3321 Estimated mean FOM = 0.599 Pseudo-free CC = 62.42 % Best trace (cycle 4 with CC 40.69%) was saved as ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 4.2 - FFTs and peak-searches 11.1 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1008.1 - Tripeptide search 10334.4 - Chain tracing 0.0 - NCS analysis 24.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:09:53 Total time: 11383.38 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 190.65 Used memory is bytes: 2606328