null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:04:38 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: ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.ins Phases from ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.phi Native data from ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.hkl Listing output to ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.lst Phases output to ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.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 50386 Reflections read from file ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.phi 50386 Reflections read from file ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.hkl 50386 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000483h^2 -0.000145k^2 -0.000005l^2 +0.000000kl +0.000000hl +0.000000hk 169 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 256 x 46 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|> = 0.742 = 0.300, Contrast = 0.398, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.437, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3965 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 819 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 32.104 2.053 0.989 0.522 0.906 0.656 CB 1.500 B: 23 24.605 1.988 0.818 0.549 0.955 0.455 CA 1.449 20 residues pruned to eliminate duplicates C: 35 21.927 1.934 0.815 0.431 0.853 0.441 CB 1.348 D: 15 5.156 1.502 0.319 0.352 0.714 0.429 O 1.143 E: 7 18.893 2.000 1.299 0.699 0.833 0.833 CB 1.679 F: 64 42.376 2.054 0.860 0.517 0.921 0.619 CB 1.493 G: 14 13.028 1.900 0.912 0.624 0.923 0.615 CB 0.958 H: 40 31.446 1.992 0.801 0.566 0.897 0.667 CB 1.467 14 residues pruned to eliminate duplicates I: 24 18.696 1.841 0.776 0.503 0.870 0.652 CA 1.368 19 residues pruned to eliminate duplicates J: 38 18.274 1.952 0.610 0.393 0.892 0.459 CB 1.200 K: 48 23.387 1.908 0.690 0.420 0.915 0.511 CB 1.257 38 residues pruned to eliminate duplicates L: 8 6.144 1.916 0.711 0.453 0.857 0.429 CB 0.867 M: 8 7.094 1.895 0.471 0.326 0.857 0.286 CA 1.358 N: 28 18.223 1.973 0.727 0.393 0.889 0.481 CB 1.297 27 residues pruned to eliminate duplicates O: 26 25.313 1.971 0.742 0.579 0.920 0.720 CB 1.486 26 residues pruned to eliminate duplicates P: 12 16.368 2.037 0.763 0.575 0.909 0.545 CA 1.407 12 residues pruned to eliminate duplicates Q: 38 21.528 1.977 0.658 0.407 0.865 0.514 CB 1.376 38 residues pruned to eliminate duplicates R: 39 29.007 2.001 0.911 0.569 0.842 0.605 CB 1.367 39 residues pruned to eliminate duplicates S: 20 18.044 1.895 0.729 0.494 0.947 0.579 CB 1.343 T: 21 13.895 1.873 0.659 0.525 0.800 0.700 CB 1.219 U: 22 22.432 1.895 0.845 0.585 0.857 0.762 CA 1.506 22 residues pruned to eliminate duplicates V: 15 20.393 1.966 0.821 0.511 1.000 0.714 CA 1.506 15 residues pruned to eliminate duplicates W: 22 19.022 1.867 0.683 0.532 0.952 0.619 CB 1.344 20 residues pruned to eliminate duplicates X: 25 15.110 1.926 0.654 0.383 0.833 0.458 CB 1.317 24 residues pruned to eliminate duplicates Y: 7 8.284 1.787 0.376 0.675 0.833 0.500 CB 1.405 Z: 24 22.052 2.038 0.992 0.527 0.870 0.652 CB 1.269 18 residues pruned to eliminate duplicates Z: 39 32.738 2.017 0.990 0.553 0.868 0.658 CB 1.447 42 residues pruned to eliminate duplicates Z: 20 17.449 1.780 0.838 0.494 0.947 0.474 CA 1.299 15 residues pruned to eliminate duplicates Z: 45 26.142 1.999 0.778 0.473 0.886 0.545 CB 1.285 46 residues pruned to eliminate duplicates Z: 19 20.109 1.923 0.781 0.559 0.889 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 44 32.812 1.983 0.868 0.573 0.930 0.698 CB 1.353 45 residues pruned to eliminate duplicates Z: 19 21.081 1.897 0.907 0.606 0.889 0.722 CA 1.397 19 residues pruned to eliminate duplicates Z: 16 15.861 1.928 0.609 0.581 0.933 0.733 CA 1.309 Z: 48 30.160 1.920 0.848 0.593 0.894 0.660 CB 1.270 48 residues pruned to eliminate duplicates Z: 9 6.430 1.773 0.060 0.442 0.875 0.375 CA 1.467 Z: 7 7.005 1.795 0.009 0.757 1.000 0.833 CB 1.256 Z: 27 18.723 1.998 0.789 0.430 0.846 0.615 CB 1.305 27 residues pruned to eliminate duplicates Z: 58 33.059 1.954 0.797 0.517 0.895 0.719 CA 1.371 7 residues pruned to eliminate duplicates Z: 6 5.981 1.828 0.168 0.763 1.000 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 65 30.934 1.885 0.718 0.498 0.891 0.578 CB 1.344 65 residues pruned to eliminate duplicates Z: 18 14.709 1.870 0.952 0.521 0.882 0.647 CA 1.084 7 residues pruned to eliminate duplicates Z: 20 13.371 1.871 0.655 0.503 0.895 0.684 CB 1.103 8 residues pruned to eliminate duplicates Z: 23 18.424 2.003 0.730 0.447 0.864 0.545 CB 1.386 23 residues pruned to eliminate duplicates Z: 8 11.501 2.028 0.630 0.461 0.857 0.571 CA 1.597 7 residues pruned to eliminate duplicates Z: 16 17.822 1.959 0.656 0.575 0.933 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 41 20.996 1.898 0.624 0.463 0.850 0.475 CB 1.316 41 residues pruned to eliminate duplicates Z: 35 19.838 1.959 0.627 0.383 0.882 0.471 CA 1.370 Z: 28 17.131 1.950 0.792 0.370 0.852 0.481 CB 1.272 28 residues pruned to eliminate duplicates Z: 97 41.790 1.984 0.813 0.479 0.875 0.583 CA 1.385 87 residues pruned to eliminate duplicates Z: 35 22.489 1.996 0.584 0.511 0.941 0.559 CB 1.281 30 residues pruned to eliminate duplicates Z: 23 16.052 1.986 0.680 0.420 0.818 0.591 CB 1.363 23 residues pruned to eliminate duplicates Z: 26 16.688 1.953 0.800 0.402 0.920 0.520 CB 1.144 26 residues pruned to eliminate duplicates Z: 13 9.852 2.000 0.557 0.383 0.750 0.417 CB 1.379 16 residues pruned to eliminate duplicates Z: 34 27.394 1.979 0.852 0.511 0.879 0.636 CB 1.465 34 residues pruned to eliminate duplicates Z: 20 22.506 1.912 0.831 0.605 0.895 0.789 CA 1.492 20 residues pruned to eliminate duplicates Z: 9 14.291 2.027 0.907 0.597 0.875 0.750 CB 1.362 Z: 52 36.455 2.039 0.781 0.545 0.922 0.706 CA 1.459 52 residues pruned to eliminate duplicates Z: 23 17.646 1.915 0.753 0.533 0.818 0.636 CB 1.326 23 residues pruned to eliminate duplicates Z: 55 35.732 2.060 0.825 0.511 0.889 0.537 CB 1.440 55 residues pruned to eliminate duplicates Z: 32 14.479 1.854 0.478 0.375 0.871 0.484 CB 1.245 25 residues pruned to eliminate duplicates Z: 10 17.780 1.915 0.949 0.614 0.889 0.778 CA 1.605 10 residues pruned to eliminate duplicates Z: 57 33.906 1.958 0.904 0.487 0.946 0.661 CA 1.302 60 residues pruned to eliminate duplicates Z: 67 37.270 1.990 0.854 0.470 0.939 0.636 CA 1.364 67 residues pruned to eliminate duplicates Z: 17 11.629 1.850 0.577 0.391 0.875 0.500 CA 1.279 9 residues pruned to eliminate duplicates Z: 15 17.139 1.947 0.680 0.524 1.000 0.714 CB 1.367 16 residues pruned to eliminate duplicates Z: 13 14.804 1.949 0.626 0.520 1.000 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 8 6.434 1.643 0.749 0.381 0.714 0.429 CB 1.345 8 residues pruned to eliminate duplicates Z: 29 24.399 2.055 0.888 0.492 0.857 0.536 CB 1.398 29 residues pruned to eliminate duplicates Z: 23 18.564 1.854 0.837 0.500 0.909 0.682 CB 1.278 23 residues pruned to eliminate duplicates Z: 23 16.236 1.801 0.506 0.498 0.955 0.545 CA 1.340 23 residues pruned to eliminate duplicates Z: 17 10.525 1.797 0.846 0.379 0.812 0.562 CB 1.111 9 residues pruned to eliminate duplicates Z: 9 12.545 1.954 1.091 0.477 0.875 0.500 CB 1.270 4 residues pruned to eliminate duplicates Z: 29 21.825 1.954 0.731 0.467 0.964 0.643 CB 1.309 29 residues pruned to eliminate duplicates Z: 24 12.182 1.829 0.574 0.444 0.696 0.435 CB 1.344 24 residues pruned to eliminate duplicates Z: 60 33.617 1.959 0.805 0.508 0.898 0.610 CA 1.367 60 residues pruned to eliminate duplicates Z: 13 16.048 1.946 0.953 0.511 0.833 0.500 CA 1.448 16 residues pruned to eliminate duplicates Z: 27 24.722 1.909 0.846 0.523 1.000 0.731 CA 1.345 27 residues pruned to eliminate duplicates Z: 12 11.752 1.948 0.761 0.570 0.909 0.727 CB 1.062 12 residues pruned to eliminate duplicates Z: 13 16.497 1.988 0.909 0.605 0.833 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 48 26.853 1.948 0.914 0.486 0.787 0.553 CB 1.354 48 residues pruned to eliminate duplicates Z: 20 12.218 1.806 0.965 0.460 0.684 0.579 CB 1.203 20 residues pruned to eliminate duplicates Z: 26 15.829 1.886 0.620 0.388 0.880 0.600 CB 1.327 26 residues pruned to eliminate duplicates Z: 37 23.151 2.002 0.731 0.426 0.889 0.472 CA 1.353 20 residues pruned to eliminate duplicates Z: 48 37.065 2.082 0.824 0.521 0.936 0.574 CB 1.489 48 residues pruned to eliminate duplicates Z: 21 18.282 1.845 0.743 0.583 0.950 0.600 CB 1.236 27 residues pruned to eliminate duplicates Z: 11 16.336 1.948 0.963 0.593 0.800 0.800 CA 1.544 11 residues pruned to eliminate duplicates Z: 21 21.647 2.039 0.945 0.567 0.850 0.600 CA 1.346 15 residues pruned to eliminate duplicates Z: 42 23.876 1.943 0.714 0.464 0.878 0.537 CB 1.322 42 residues pruned to eliminate duplicates Z: 30 12.783 1.844 0.541 0.328 0.897 0.483 CB 1.125 30 residues pruned to eliminate duplicates Z: 37 21.374 1.965 0.790 0.516 0.806 0.528 CB 1.238 44 residues pruned to eliminate duplicates Z: 63 39.875 2.065 0.778 0.506 0.935 0.565 CB 1.466 63 residues pruned to eliminate duplicates Z: 98 42.368 2.004 0.777 0.491 0.887 0.588 CB 1.375 134 residues pruned to eliminate duplicates Z: 59 33.418 1.954 0.714 0.546 0.914 0.672 CA 1.371 59 residues pruned to eliminate duplicates Z: 34 20.188 1.758 0.841 0.459 0.879 0.606 CB 1.288 34 residues pruned to eliminate duplicates Z: 65 42.857 2.022 0.855 0.535 0.953 0.625 CB 1.448 65 residues pruned to eliminate duplicates Z: 30 23.606 1.998 0.706 0.478 0.966 0.552 CB 1.362 39 residues pruned to eliminate duplicates Z: 23 17.794 1.947 0.775 0.438 0.864 0.545 CB 1.356 23 residues pruned to eliminate duplicates Z: 9 10.136 1.886 0.778 0.594 0.875 0.375 CA 1.116 6 residues pruned to eliminate duplicates Z: 7 5.845 1.628 0.200 0.830 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 3.259 1.623 -0.291 0.793 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 21 13.214 1.770 0.525 0.432 0.900 0.600 CA 1.304 21 residues pruned to eliminate duplicates Z: 24 19.650 2.009 0.877 0.507 0.783 0.565 CB 1.378 24 residues pruned to eliminate duplicates Z: 21 12.617 1.866 0.594 0.381 0.800 0.450 CB 1.345 21 residues pruned to eliminate duplicates Z: 22 12.182 1.756 0.776 0.442 0.857 0.476 CB 1.055 22 residues pruned to eliminate duplicates Z: 67 41.472 2.053 0.829 0.510 0.939 0.576 CB 1.433 67 residues pruned to eliminate duplicates Z: 16 12.630 1.788 0.760 0.475 0.933 0.733 CA 1.139 16 residues pruned to eliminate duplicates Z: 40 34.834 2.048 0.934 0.519 0.974 0.590 CA 1.419 40 residues pruned to eliminate duplicates Z: 17 8.431 1.734 0.779 0.432 0.750 0.438 CB 0.977 17 residues pruned to eliminate duplicates Z: 43 20.552 1.947 0.652 0.455 0.881 0.595 CB 1.172 43 residues pruned to eliminate duplicates Z: 85 40.806 1.993 0.747 0.460 0.952 0.571 CA 1.399 85 residues pruned to eliminate duplicates Z: 53 35.782 1.954 0.813 0.570 0.962 0.712 CA 1.362 53 residues pruned to eliminate duplicates Z: 7 5.792 1.584 1.149 0.347 1.000 0.333 CA 0.820 7 residues pruned to eliminate duplicates Z: 64 35.101 1.963 0.849 0.534 0.889 0.667 CB 1.325 64 residues pruned to eliminate duplicates Z: 13 14.600 1.974 1.108 0.481 0.833 0.500 CA 1.238 13 residues pruned to eliminate duplicates Z: 65 36.201 1.993 0.801 0.474 0.938 0.656 CA 1.380 65 residues pruned to eliminate duplicates Z: 25 13.462 1.951 0.471 0.312 0.833 0.500 CB 1.415 25 residues pruned to eliminate duplicates Z: 11 10.227 1.813 0.767 0.560 0.900 0.600 CA 1.058 Z: 60 34.114 1.949 0.871 0.503 0.915 0.576 CA 1.326 60 residues pruned to eliminate duplicates Z: 13 4.307 1.630 0.405 0.464 0.667 0.500 CB 0.845 Z: 47 25.997 1.997 0.690 0.429 0.913 0.457 CB 1.339 47 residues pruned to eliminate duplicates Z: 46 35.352 1.962 0.819 0.551 0.956 0.756 CA 1.470 46 residues pruned to eliminate duplicates Z: 12 10.951 1.977 0.380 0.589 0.727 0.545 CB 1.528 Z: 10 8.167 1.775 0.426 0.466 0.889 0.444 CB 1.253 7 residues pruned to eliminate duplicates Z: 19 14.353 2.022 0.542 0.457 0.944 0.500 CB 1.200 20 residues pruned to eliminate duplicates Z: 16 6.880 1.628 0.141 0.461 0.800 0.400 CB 1.245 16 residues pruned to eliminate duplicates Z: 12 10.062 1.772 0.865 0.484 0.818 0.727 CA 1.139 13 residues pruned to eliminate duplicates Z: 9 9.420 1.453 0.591 0.749 1.000 0.625 C 1.153 Z: 59 38.910 2.056 0.888 0.507 0.914 0.586 CA 1.431 59 residues pruned to eliminate duplicates Z: 19 13.004 1.758 0.731 0.476 0.944 0.667 CB 1.093 13 residues pruned to eliminate duplicates Z: 6 7.280 1.816 0.251 0.728 1.000 1.000 CB 1.166 Z: 23 30.767 2.047 1.108 0.628 1.000 0.636 CB 1.347 Z: 13 11.733 1.697 0.896 0.531 0.917 0.583 CB 1.114 Z: 11 11.432 1.952 0.996 0.554 0.800 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 11 12.388 1.867 0.600 0.527 0.800 0.500 CB 1.595 10 residues pruned to eliminate duplicates Z: 33 21.167 1.831 0.658 0.538 0.875 0.562 CB 1.358 58 residues pruned to eliminate duplicates Z: 7 3.729 1.462 0.456 0.694 0.833 0.667 CB 0.719 Z: 18 14.325 1.908 0.766 0.491 0.824 0.706 CA 1.263 18 residues pruned to eliminate duplicates Z: 32 16.926 1.905 0.780 0.410 0.774 0.484 CB 1.273 16 residues pruned to eliminate duplicates Z: 37 23.306 1.975 0.799 0.427 0.917 0.472 CB 1.287 28 residues pruned to eliminate duplicates Z: 59 32.506 1.976 0.827 0.489 0.862 0.603 CA 1.387 59 residues pruned to eliminate duplicates Z: 70 38.307 2.059 0.754 0.500 0.870 0.667 CB 1.468 70 residues pruned to eliminate duplicates Z: 47 21.484 1.922 0.650 0.405 0.891 0.522 CB 1.238 47 residues pruned to eliminate duplicates Z: 31 18.214 1.954 0.795 0.399 0.833 0.600 CA 1.265 31 residues pruned to eliminate duplicates Z: 97 44.910 2.044 0.820 0.465 0.906 0.552 CA 1.409 97 residues pruned to eliminate duplicates Z: 22 13.626 1.775 0.740 0.456 0.857 0.619 CB 1.175 20 residues pruned to eliminate duplicates Z: 10 2.684 1.589 0.073 0.328 0.667 0.444 CB 0.951 Z: 8 5.277 1.726 0.377 0.509 1.000 0.571 CB 0.831 6 residues pruned to eliminate duplicates Z: 60 32.719 1.948 0.734 0.503 0.932 0.712 CB 1.348 60 residues pruned to eliminate duplicates Z: 45 31.059 1.980 0.874 0.579 0.841 0.705 CB 1.391 35 residues pruned to eliminate duplicates Z: 6 5.836 1.757 0.544 0.706 1.000 0.400 CB 0.798 6 residues pruned to eliminate duplicates Z: 65 34.335 1.998 0.672 0.460 0.938 0.578 CA 1.427 65 residues pruned to eliminate duplicates Z: 20 14.127 1.960 0.860 0.463 0.789 0.526 CA 1.169 20 residues pruned to eliminate duplicates Z: 7 13.810 1.783 1.114 0.854 1.000 1.000 CB 1.104 Z: 9 15.387 2.019 0.977 0.628 0.875 0.750 CB 1.381 9 residues pruned to eliminate duplicates Z: 38 20.190 1.852 0.516 0.481 0.919 0.703 CB 1.311 35 residues pruned to eliminate duplicates Z: 59 32.360 1.958 0.780 0.529 0.879 0.672 CA 1.348 59 residues pruned to eliminate duplicates Z: 62 38.850 1.950 0.839 0.541 0.967 0.672 CA 1.377 62 residues pruned to eliminate duplicates Z: 69 43.693 2.062 0.871 0.523 0.897 0.632 CA 1.496 69 residues pruned to eliminate duplicates Z: 28 21.512 1.908 0.779 0.506 0.815 0.593 CA 1.488 28 residues pruned to eliminate duplicates Z: 20 10.937 1.694 0.549 0.421 0.789 0.474 N 1.315 Z: 45 35.543 2.001 0.925 0.593 0.909 0.727 CB 1.400 103 residues pruned to eliminate duplicates Z: 22 23.539 1.998 0.854 0.526 0.952 0.667 CA 1.419 22 residues pruned to eliminate duplicates Z: 20 19.208 1.925 0.725 0.509 0.947 0.684 CB 1.388 20 residues pruned to eliminate duplicates Z: 69 31.641 1.924 0.659 0.489 0.897 0.603 CA 1.355 69 residues pruned to eliminate duplicates Z: 16 7.460 1.577 0.710 0.430 0.800 0.600 CA 0.959 16 residues pruned to eliminate duplicates Z: 25 25.041 1.990 0.812 0.503 1.000 0.708 CB 1.414 25 residues pruned to eliminate duplicates Z: 7 8.612 1.803 0.174 0.790 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 6.611 1.791 -0.005 0.688 1.000 0.800 C 1.396 Z: 32 15.549 1.873 0.652 0.354 0.839 0.581 CB 1.260 32 residues pruned to eliminate duplicates 6 0.758 1.333 0.078 0.393 0.600 0.400 N 0.440 ? Z: 18 9.022 1.674 0.271 0.562 0.824 0.647 CB 1.175 Z: 84 42.845 1.978 0.806 0.526 0.928 0.639 CB 1.383 84 residues pruned to eliminate duplicates Z: 29 22.487 2.076 0.735 0.468 0.821 0.607 CB 1.484 29 residues pruned to eliminate duplicates Z: 14 10.899 1.802 0.508 0.415 0.846 0.615 CA 1.438 14 residues pruned to eliminate duplicates Z: 36 23.522 1.946 0.800 0.500 0.886 0.514 CA 1.281 36 residues pruned to eliminate duplicates Z: 10 6.504 1.455 0.224 0.606 1.000 0.889 CB 1.101 Z: 37 22.907 1.905 0.761 0.445 0.917 0.556 CA 1.313 37 residues pruned to eliminate duplicates Z: 11 8.011 1.668 0.008 0.575 1.000 0.400 C 1.402 7 residues pruned to eliminate duplicates Z: 8 7.812 1.725 0.684 0.440 0.857 0.429 CB 1.261 8 residues pruned to eliminate duplicates Z: 70 36.292 1.984 0.745 0.477 0.928 0.565 CB 1.392 70 residues pruned to eliminate duplicates Z: 65 36.357 2.030 0.853 0.464 0.875 0.594 CA 1.432 65 residues pruned to eliminate duplicates Z: 57 33.578 1.978 0.770 0.538 0.893 0.679 CA 1.382 57 residues pruned to eliminate duplicates Z: 24 12.322 1.840 0.850 0.314 0.739 0.435 CA 1.254 24 residues pruned to eliminate duplicates Z: 11 12.461 1.903 0.817 0.597 0.800 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 61 39.723 2.059 0.758 0.522 0.950 0.667 CA 1.458 61 residues pruned to eliminate duplicates Z: 6 6.264 1.652 0.290 0.481 1.000 0.400 N 1.340 Z: 17 12.222 1.820 0.738 0.475 0.812 0.562 CA 1.220 Z: 26 22.153 2.036 0.734 0.491 0.880 0.640 CB 1.440 26 residues pruned to eliminate duplicates Z: 60 31.800 1.952 0.764 0.523 0.898 0.661 CA 1.308 60 residues pruned to eliminate duplicates Z: 71 34.364 1.985 0.752 0.449 0.914 0.614 CA 1.361 71 residues pruned to eliminate duplicates Z: 65 30.833 1.925 0.872 0.501 0.859 0.625 CB 1.243 65 residues pruned to eliminate duplicates Z: 13 8.135 1.829 0.425 0.493 0.833 0.750 CA 1.090 Z: 11 12.510 1.849 0.806 0.536 0.900 0.800 CB 1.270 10 residues pruned to eliminate duplicates Z: 15 12.066 1.861 0.759 0.448 0.714 0.500 CA 1.455 15 residues pruned to eliminate duplicates Z: 12 12.063 2.067 0.593 0.489 0.909 0.545 CB 1.229 12 residues pruned to eliminate duplicates Z: 11 7.321 1.666 -0.041 0.709 1.000 0.600 O 1.199 11 residues pruned to eliminate duplicates Z: 9 7.390 1.820 -0.251 0.782 1.000 0.875 C 1.496 Z: 13 8.507 1.718 0.740 0.410 0.750 0.500 CB 1.204 Z: 11 16.800 2.049 0.547 0.743 1.000 1.000 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 4.982 1.750 -0.060 0.465 0.889 0.556 CB 1.178 6 residues pruned to eliminate duplicates Z: 15 6.390 1.611 0.123 0.526 0.857 0.500 CB 1.074 Z: 10 12.338 1.877 0.565 0.656 0.889 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 45 28.620 1.971 0.752 0.532 0.886 0.591 CB 1.366 58 residues pruned to eliminate duplicates Z: 18 10.016 1.766 0.528 0.478 0.824 0.471 CB 1.117 18 residues pruned to eliminate duplicates Z: 97 42.483 1.970 0.834 0.499 0.885 0.583 CA 1.357 97 residues pruned to eliminate duplicates Z: 13 11.003 1.789 0.672 0.511 0.917 0.583 CA 1.146 13 residues pruned to eliminate duplicates Z: 9 6.554 1.865 -0.330 0.747 1.000 0.750 CB 1.488 Z: 32 16.270 1.870 0.764 0.400 0.774 0.581 CB 1.271 32 residues pruned to eliminate duplicates Z: 7 10.063 1.709 0.548 0.818 1.000 0.667 CB 1.179 7 residues pruned to eliminate duplicates Z: 7 2.547 1.543 -0.302 0.416 0.833 0.500 N 1.266 Z: 29 22.536 1.950 0.834 0.569 0.929 0.571 CB 1.200 29 residues pruned to eliminate duplicates Z: 82 40.271 1.997 0.787 0.472 0.901 0.605 CB 1.430 82 residues pruned to eliminate duplicates Z: 25 32.806 2.035 0.944 0.622 1.000 0.750 CA 1.509 25 residues pruned to eliminate duplicates Z: 6 2.499 1.428 0.185 0.655 1.000 0.800 CB 0.572 Z: 18 18.495 1.941 0.847 0.520 0.882 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 10 6.464 1.719 0.538 0.391 0.778 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 10 9.797 1.830 0.008 0.745 1.000 0.778 CB 1.422 13 residues pruned to eliminate duplicates Z: 6 8.214 1.708 0.922 0.488 1.000 0.600 N 1.133 Z: 40 27.569 1.892 0.932 0.565 0.923 0.692 CA 1.229 40 residues pruned to eliminate duplicates Z: 19 8.056 1.776 0.233 0.439 0.778 0.444 CB 1.187 Z: 20 9.623 1.705 0.432 0.404 0.789 0.421 CB 1.267 20 residues pruned to eliminate duplicates Z: 58 31.827 1.955 0.815 0.531 0.860 0.649 CB 1.341 58 residues pruned to eliminate duplicates Z: 6 8.025 1.427 0.726 0.804 1.000 0.400 CB 1.118 Z: 12 12.344 1.937 0.553 0.542 0.909 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 8 5.057 1.628 0.204 0.573 0.714 0.571 N 1.273 6 residues pruned to eliminate duplicates Z: 18 12.523 1.847 0.435 0.464 0.882 0.647 CA 1.347 15 residues pruned to eliminate duplicates Z: 40 30.230 2.031 0.872 0.466 0.897 0.590 CA 1.469 40 residues pruned to eliminate duplicates Z: 27 9.303 1.791 0.222 0.403 0.808 0.462 CB 1.143 29 residues pruned to eliminate duplicates Z: 20 6.841 1.734 0.453 0.333 0.632 0.474 CB 1.184 25 residues pruned to eliminate duplicates Z: 6 4.381 1.512 0.409 0.735 0.600 0.600 CA 1.241 6 residues pruned to eliminate duplicates Z: 38 21.031 1.978 0.710 0.409 0.946 0.514 CB 1.189 41 residues pruned to eliminate duplicates Z: 13 11.242 1.692 0.835 0.591 0.833 0.750 CA 1.150 12 residues pruned to eliminate duplicates Z: 51 36.550 2.019 0.824 0.494 0.980 0.580 CB 1.441 51 residues pruned to eliminate duplicates Z: 83 41.865 1.977 0.838 0.505 0.915 0.573 CB 1.384 83 residues pruned to eliminate duplicates Z: 38 25.979 1.993 0.857 0.488 0.892 0.486 CB 1.310 38 residues pruned to eliminate duplicates Z: 51 35.272 2.060 0.720 0.509 0.960 0.620 CB 1.453 51 residues pruned to eliminate duplicates Z: 38 22.058 2.004 0.694 0.460 0.892 0.514 CB 1.247 40 residues pruned to eliminate duplicates Z: 13 11.293 1.903 0.661 0.422 0.833 0.500 CA 1.342 13 residues pruned to eliminate duplicates Z: 15 11.709 1.712 0.695 0.432 0.857 0.571 CB 1.350 15 residues pruned to eliminate duplicates Z: 54 29.588 1.951 0.676 0.476 0.906 0.472 CB 1.407 54 residues pruned to eliminate duplicates Z: 23 17.996 2.060 0.648 0.460 0.818 0.545 CB 1.439 23 residues pruned to eliminate duplicates Z: 47 34.445 2.057 0.855 0.527 0.891 0.565 CB 1.454 47 residues pruned to eliminate duplicates Z: 24 14.561 1.916 0.833 0.355 0.783 0.391 CA 1.292 24 residues pruned to eliminate duplicates Z: 7 5.225 1.509 0.771 0.402 0.833 0.667 CA 1.061 7 residues pruned to eliminate duplicates Z: 22 15.858 1.851 0.591 0.550 0.857 0.619 CB 1.305 22 residues pruned to eliminate duplicates Z: 35 29.813 1.928 0.774 0.558 0.941 0.706 CB 1.501 35 residues pruned to eliminate duplicates Z: 6 4.741 1.782 -0.065 0.624 0.800 0.800 C 1.414 6 residues pruned to eliminate duplicates Z: 49 27.395 1.939 0.717 0.435 0.938 0.604 CB 1.355 49 residues pruned to eliminate duplicates Z: 20 12.557 1.713 1.093 0.426 0.895 0.579 CB 0.970 20 residues pruned to eliminate duplicates Z: 20 13.635 1.893 0.554 0.436 0.895 0.789 CA 1.271 20 residues pruned to eliminate duplicates Z: 24 9.461 1.830 0.373 0.402 0.826 0.435 CB 1.054 24 residues pruned to eliminate duplicates Z: 52 33.597 1.943 0.860 0.524 0.941 0.667 CA 1.351 52 residues pruned to eliminate duplicates Z: 25 22.847 1.922 1.029 0.628 0.958 0.667 CB 1.107 25 residues pruned to eliminate duplicates Z: 25 16.590 1.936 0.607 0.441 0.875 0.583 CB 1.322 25 residues pruned to eliminate duplicates Z: 12 9.929 1.794 0.953 0.506 1.000 0.636 CB 0.850 12 residues pruned to eliminate duplicates Z: 63 35.047 1.972 0.749 0.491 0.935 0.661 CA 1.392 63 residues pruned to eliminate duplicates Z: 43 25.477 1.826 0.934 0.544 0.881 0.500 CB 1.211 43 residues pruned to eliminate duplicates Z: 39 17.250 1.842 0.529 0.485 0.868 0.632 CB 1.162 39 residues pruned to eliminate duplicates Z: 14 9.790 1.919 0.519 0.321 0.923 0.308 CB 1.229 Z: 16 6.961 1.817 0.375 0.327 0.733 0.333 CB 1.187 13 residues pruned to eliminate duplicates Z: 6 4.567 1.721 0.256 0.438 0.800 0.600 CA 1.260 6 residues pruned to eliminate duplicates Z: 10 3.113 1.514 -0.108 0.702 0.889 0.778 CB 0.719 10 residues pruned to eliminate duplicates Z: 10 6.560 1.670 0.663 0.373 0.778 0.778 CB 1.159 Z: 9 9.402 1.709 0.612 0.658 0.875 0.625 CB 1.191 Z: 11 7.070 1.533 0.870 0.289 0.800 0.500 CB 1.236 3 residues pruned to eliminate duplicates Z: 6 4.528 1.633 -0.057 0.659 0.800 0.600 C 1.418 Z: 11 15.804 1.831 0.975 0.612 1.000 0.700 CA 1.243 11 residues pruned to eliminate duplicates Z: 7 2.788 1.362 0.031 0.497 0.833 0.333 C 0.976 Z: 8 7.948 1.911 -0.226 0.892 1.000 1.000 C 1.459 8 residues pruned to eliminate duplicates Z: 13 8.990 1.689 0.909 0.401 0.750 0.500 CA 1.191 Z: 37 21.201 1.979 0.495 0.449 0.917 0.611 CB 1.372 37 residues pruned to eliminate duplicates Z: 6 3.659 1.442 0.611 0.583 0.800 0.400 CA 0.813 Z: 9 11.293 1.908 0.940 0.461 1.000 0.500 CA 1.122 9 residues pruned to eliminate duplicates Z: 6 6.651 1.704 0.732 0.370 0.800 0.800 CB 1.447 6 residues pruned to eliminate duplicates Z: 16 22.038 1.927 0.906 0.690 0.933 0.800 CB 1.395 Z: 20 11.727 1.966 0.531 0.446 0.842 0.526 CB 1.122 20 residues pruned to eliminate duplicates Z: 7 3.771 1.315 0.928 0.422 0.667 0.500 CA 0.988 Z: 7 7.762 1.789 0.909 0.564 0.833 0.667 CA 1.047 26 residues pruned to eliminate duplicates Z: 26 19.245 1.942 1.077 0.393 0.840 0.600 CA 1.272 26 residues pruned to eliminate duplicates Z: 7 10.859 1.760 0.538 0.888 1.000 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 11 3.947 1.261 0.695 0.168 0.900 0.800 CA 0.971 11 residues pruned to eliminate duplicates Z: 33 18.933 1.857 0.758 0.433 0.906 0.719 CA 1.212 33 residues pruned to eliminate duplicates Z: 6 3.936 1.426 0.164 0.674 1.000 0.800 CA 0.904 6 residues pruned to eliminate duplicates Z: 14 8.646 1.855 0.379 0.477 0.846 0.538 CB 1.133 14 residues pruned to eliminate duplicates 6 1.462 1.425 0.191 0.321 0.600 0.400 CB 0.782 ? Z: 8 9.716 1.717 0.930 0.637 1.000 0.714 N 0.975 Z: 18 11.743 1.844 0.708 0.380 0.765 0.588 CA 1.343 18 residues pruned to eliminate duplicates Z: 19 16.818 1.843 0.720 0.626 0.889 0.722 CA 1.250 19 residues pruned to eliminate duplicates Z: 23 10.267 1.844 0.556 0.274 0.727 0.273 CB 1.355 23 residues pruned to eliminate duplicates Z: 8 5.212 1.665 -0.122 0.598 1.000 0.571 CB 1.227 Z: 26 14.990 1.858 0.587 0.487 0.840 0.560 CB 1.227 26 residues pruned to eliminate duplicates Z: 6 3.319 1.447 0.177 0.592 0.800 0.600 CB 0.998 Z: 9 5.087 1.506 0.593 0.306 0.750 0.250 CA 1.240 Z: 25 15.930 1.866 0.815 0.469 0.875 0.500 CB 1.133 28 residues pruned to eliminate duplicates Z: 6 7.354 1.764 0.649 0.791 0.800 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 2.072 1.584 0.232 0.338 0.800 0.600 CB 0.708 6 residues pruned to eliminate duplicates Z: 8 3.088 1.726 0.085 0.405 0.714 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 52 36.596 2.029 0.804 0.519 0.961 0.588 CA 1.431 52 residues pruned to eliminate duplicates Z: 8 7.608 1.628 0.342 0.669 1.000 0.714 CB 1.127 Z: 14 9.053 1.837 0.131 0.455 0.923 0.615 CA 1.370 Z: 11 3.855 1.479 0.498 0.257 0.700 0.400 CA 1.038 11 residues pruned to eliminate duplicates Z: 19 23.368 1.974 0.745 0.632 0.944 0.667 CB 1.496 19 residues pruned to eliminate duplicates Z: 14 10.033 1.878 0.600 0.391 0.846 0.462 CA 1.228 14 residues pruned to eliminate duplicates Z: 80 39.531 1.965 0.686 0.504 0.962 0.620 CA 1.390 80 residues pruned to eliminate duplicates Z: 20 13.844 1.790 0.545 0.477 0.895 0.579 CA 1.314 20 residues pruned to eliminate duplicates Z: 11 7.304 1.689 -0.212 0.801 0.900 0.700 O 1.483 8 residues pruned to eliminate duplicates Z: 6 4.021 1.540 0.101 0.637 1.000 0.600 CB 0.933 13 residues pruned to eliminate duplicates Z: 14 13.936 1.814 0.873 0.454 0.846 0.385 CA 1.409 14 residues pruned to eliminate duplicates Z: 6 10.012 1.842 0.644 0.816 1.000 0.800 CB 1.123 Z: 8 6.882 1.704 0.480 0.453 0.857 0.571 O 1.263 Z: 6 5.992 1.608 0.234 0.711 1.000 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 27 16.311 1.978 0.373 0.467 0.885 0.500 CB 1.377 27 residues pruned to eliminate duplicates Z: 8 8.598 1.673 0.610 0.542 1.000 0.571 CB 1.158 Z: 28 13.386 1.791 0.591 0.366 0.889 0.630 CB 1.175 28 residues pruned to eliminate duplicates Z: 17 9.299 1.516 0.511 0.423 0.875 0.438 CB 1.256 Z: 57 35.148 2.056 0.785 0.489 0.911 0.554 CA 1.421 57 residues pruned to eliminate duplicates Z: 8 8.401 1.598 0.904 0.616 1.000 0.571 N 0.934 Z: 10 7.199 1.585 0.631 0.607 0.889 0.667 CB 0.944 10 residues pruned to eliminate duplicates Z: 8 3.797 1.489 0.240 0.476 0.714 0.571 N 1.114 8 residues pruned to eliminate duplicates Z: 22 21.683 1.828 0.919 0.582 0.905 0.619 CA 1.377 22 residues pruned to eliminate duplicates Z: 50 35.791 2.034 0.769 0.504 0.959 0.612 CB 1.475 50 residues pruned to eliminate duplicates Z: 8 11.250 1.892 0.854 0.534 0.857 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 47 18.370 1.866 0.675 0.393 0.848 0.543 CB 1.145 47 residues pruned to eliminate duplicates Z: 7 4.759 1.552 0.371 0.365 0.833 0.500 N 1.267 Z: 11 11.084 1.738 0.873 0.590 0.900 0.500 CA 1.098 11 residues pruned to eliminate duplicates Z: 26 15.663 1.813 0.671 0.415 0.840 0.440 CB 1.345 26 residues pruned to eliminate duplicates Z: 10 15.607 1.773 0.917 0.778 1.000 0.889 CA 1.198 12 residues pruned to eliminate duplicates Z: 6 3.112 1.366 0.243 0.445 0.800 0.600 N 1.084 Z: 101 48.144 2.052 0.864 0.471 0.910 0.580 CA 1.425 101 residues pruned to eliminate duplicates Z: 61 37.542 2.026 0.803 0.480 0.933 0.667 CA 1.451 61 residues pruned to eliminate duplicates Z: 27 11.338 1.713 0.413 0.366 0.885 0.538 CA 1.199 27 residues pruned to eliminate duplicates Z: 10 7.430 1.595 0.451 0.507 1.000 0.667 CB 1.063 10 residues pruned to eliminate duplicates Z: 64 37.581 2.044 0.869 0.485 0.905 0.571 CB 1.391 64 residues pruned to eliminate duplicates Z: 8 4.341 1.770 0.128 0.326 0.857 0.429 CB 1.160 8 residues pruned to eliminate duplicates Z: 14 21.501 1.940 0.823 0.770 0.923 0.846 CB 1.439 14 residues pruned to eliminate duplicates Z: 53 31.938 1.933 0.749 0.520 0.942 0.673 CA 1.363 53 residues pruned to eliminate duplicates Z: 13 11.563 1.827 0.831 0.475 0.833 0.750 CA 1.228 13 residues pruned to eliminate duplicates Z: 21 14.619 1.802 0.733 0.493 0.900 0.650 CB 1.171 21 residues pruned to eliminate duplicates Z: 6 2.213 1.379 -0.136 0.394 1.000 0.400 CB 0.929 Z: 16 7.881 1.516 0.694 0.417 0.933 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 12 8.341 1.748 0.980 0.511 0.727 0.545 CA 0.988 12 residues pruned to eliminate duplicates Z: 11 5.708 1.679 0.600 0.396 0.900 0.700 CB 0.832 11 residues pruned to eliminate duplicates Z: 36 26.391 1.996 0.841 0.480 0.914 0.543 CB 1.355 36 residues pruned to eliminate duplicates Z: 6 2.598 1.260 0.091 0.566 0.800 0.400 O 0.992 Z: 6 4.594 1.616 0.416 0.400 1.000 0.600 CB 0.998 Z: 7 4.868 1.664 0.439 0.576 0.833 0.667 CB 0.925 Z: 39 20.028 1.841 0.708 0.469 0.868 0.526 CA 1.228 39 residues pruned to eliminate duplicates Z: 6 2.649 1.206 0.795 0.469 0.800 0.600 CA 0.707 Z: 8 12.942 1.822 0.744 0.624 1.000 0.857 CA 1.370 8 residues pruned to eliminate duplicates Z: 51 29.316 1.875 0.751 0.464 0.940 0.660 CA 1.393 51 residues pruned to eliminate duplicates Z: 17 7.663 1.746 0.413 0.452 0.750 0.500 CB 1.088 17 residues pruned to eliminate duplicates Z: 9 4.343 1.356 0.839 0.400 0.750 0.625 CB 0.912 Z: 8 8.069 1.902 -0.280 0.884 1.000 1.000 C 1.608 8 residues pruned to eliminate duplicates Z: 32 14.327 1.910 0.697 0.428 0.710 0.581 CA 1.205 49 residues pruned to eliminate duplicates Z: 81 41.727 1.965 0.832 0.519 0.925 0.650 CA 1.374 81 residues pruned to eliminate duplicates Z: 26 22.225 2.035 0.813 0.403 0.920 0.440 CB 1.450 26 residues pruned to eliminate duplicates Z: 10 9.491 1.735 0.278 0.682 1.000 0.667 CB 1.207 9 residues pruned to eliminate duplicates Z: 11 6.372 1.595 0.221 0.528 0.900 0.600 CA 1.118 11 residues pruned to eliminate duplicates Z: 16 20.753 1.979 0.750 0.552 0.933 0.533 CB 1.575 16 residues pruned to eliminate duplicates Z: 19 17.404 1.992 0.653 0.525 0.889 0.556 CA 1.367 19 residues pruned to eliminate duplicates Z: 13 13.997 1.969 0.909 0.591 0.917 0.500 CB 1.075 21 residues pruned to eliminate duplicates Z: 11 2.630 1.453 0.058 0.372 0.800 0.600 CB 0.775 Z: 6 4.932 1.436 0.851 0.466 1.000 0.800 N 0.859 6 residues pruned to eliminate duplicates Z: 25 23.790 1.953 0.871 0.579 0.958 0.833 CA 1.286 25 residues pruned to eliminate duplicates Z: 14 12.013 1.896 0.734 0.508 0.846 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 62 32.560 1.934 0.659 0.529 0.934 0.689 CA 1.351 62 residues pruned to eliminate duplicates Z: 10 7.756 1.779 -0.119 0.730 0.889 0.889 CB 1.508 10 residues pruned to eliminate duplicates 6 0.925 1.149 0.199 0.297 0.600 0.600 N 0.628 ? Z: 9 2.317 1.296 0.041 0.376 0.750 0.250 CB 0.924 Z: 6 2.194 1.350 0.076 0.518 0.800 0.400 CB 0.829 6 residues pruned to eliminate duplicates Z: 26 9.992 1.714 0.368 0.342 0.800 0.320 CB 1.264 26 residues pruned to eliminate duplicates Z: 47 28.602 1.992 0.714 0.464 0.870 0.609 CA 1.473 47 residues pruned to eliminate duplicates Z: 6 3.468 1.772 -0.181 0.442 1.000 0.400 CB 1.134 Z: 20 14.469 1.851 0.720 0.527 0.947 0.632 CB 1.071 20 residues pruned to eliminate duplicates Z: 11 7.167 1.703 -0.092 0.729 1.000 0.800 CB 1.192 10 residues pruned to eliminate duplicates Z: 8 3.673 1.594 0.154 0.562 0.714 0.571 CB 0.995 Z: 10 8.701 1.751 0.378 0.619 0.889 0.444 CB 1.208 Z: 8 3.970 1.670 -0.279 0.494 0.857 0.571 O 1.462 15 residues pruned to eliminate duplicates Z: 12 15.938 1.961 0.770 0.466 0.909 0.545 CB 1.577 12 residues pruned to eliminate duplicates Z: 10 8.161 1.630 0.228 0.656 0.889 0.667 CB 1.323 9 residues pruned to eliminate duplicates Z: 7 9.890 1.799 0.442 0.851 1.000 1.000 N 1.153 8 residues pruned to eliminate duplicates Z: 9 2.177 1.520 0.235 0.183 0.875 0.500 CA 0.687 9 residues pruned to eliminate duplicates Z: 13 4.539 1.796 0.448 0.353 0.667 0.500 CB 0.886 Z: 9 8.734 1.834 0.508 0.539 1.000 0.625 CA 1.074 Z: 9 5.991 1.538 0.341 0.635 1.000 0.625 CB 0.905 Z: 19 19.962 1.967 0.831 0.585 0.889 0.667 CA 1.354 19 residues pruned to eliminate duplicates Z: 6 3.858 1.279 0.253 0.804 0.800 0.800 CA 1.032 6 1.858 1.239 0.090 0.319 0.800 0.800 CB 0.939 ? Z: 13 5.940 1.615 0.351 0.287 0.750 0.500 O 1.332 23 residues pruned to eliminate duplicates Z: 9 5.659 1.770 0.493 0.439 0.750 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 12 9.156 1.624 0.941 0.605 0.909 0.818 CB 0.872 12 residues pruned to eliminate duplicates Z: 29 14.399 1.893 0.373 0.449 0.821 0.571 CB 1.343 29 residues pruned to eliminate duplicates Z: 8 4.121 1.572 0.518 0.427 0.714 0.429 CB 0.986 8 residues pruned to eliminate duplicates Z: 30 22.088 1.978 0.665 0.531 0.897 0.655 CB 1.348 30 residues pruned to eliminate duplicates Z: 37 26.062 2.030 0.608 0.500 0.917 0.556 CA 1.451 37 residues pruned to eliminate duplicates Z: 74 38.339 1.961 0.684 0.525 0.932 0.671 CA 1.424 74 residues pruned to eliminate duplicates Z: 7 3.393 1.604 0.376 0.414 0.667 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 20 16.927 1.972 0.586 0.539 0.895 0.737 CB 1.336 Z: 10 6.094 1.560 0.390 0.485 0.889 0.556 CA 1.069 10 residues pruned to eliminate duplicates Z: 9 3.006 1.460 0.277 0.322 0.750 0.375 CB 0.925 9 residues pruned to eliminate duplicates Z: 12 3.493 1.518 0.446 0.269 0.636 0.364 CB 0.980 Z: 6 3.734 1.259 0.625 0.467 1.000 0.600 N 0.844 Z: 6 3.885 1.588 0.269 0.501 1.000 0.800 CB 0.862 6 residues pruned to eliminate duplicates Z: 7 8.805 1.635 0.506 0.872 1.000 0.667 CA 1.064 7 residues pruned to eliminate duplicates Z: 13 9.388 1.754 0.500 0.360 0.833 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 62 35.511 1.974 0.827 0.535 0.902 0.590 CA 1.351 62 residues pruned to eliminate duplicates Z: 6 4.079 1.304 0.626 0.535 1.000 0.400 C 0.832 Z: 10 5.677 1.560 0.362 0.504 0.889 0.667 CA 0.998 10 residues pruned to eliminate duplicates Z: 16 8.617 1.732 0.495 0.348 0.867 0.733 CB 1.170 16 residues pruned to eliminate duplicates Z: 6 5.056 1.597 0.498 0.774 1.000 0.800 CB 0.742 Z: 9 2.423 1.281 0.706 0.193 0.625 0.250 N 0.904 Z: 23 25.061 2.085 0.577 0.580 1.000 0.727 CA 1.504 23 residues pruned to eliminate duplicates Z: 8 4.774 1.483 0.294 0.491 0.857 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 48 21.163 1.952 0.566 0.440 0.851 0.489 CB 1.263 48 residues pruned to eliminate duplicates Z: 7 3.902 1.506 0.189 0.663 0.833 0.833 CB 0.918 Z: 7 3.996 1.312 0.836 0.619 0.833 0.667 CB 0.726 Z: 17 10.430 1.537 1.013 0.479 0.938 0.875 CB 0.919 Z: 6 6.689 1.834 0.423 0.628 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates 6 1.921 1.629 0.310 0.377 0.600 0.200 CB 0.765 ? Z: 8 6.609 1.806 0.418 0.557 0.857 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 20 15.768 1.948 0.810 0.320 0.842 0.474 CB 1.485 20 residues pruned to eliminate duplicates Z: 35 20.045 1.840 0.661 0.441 0.941 0.676 CA 1.270 35 residues pruned to eliminate duplicates Z: 19 10.078 1.669 0.226 0.527 0.944 0.556 CB 1.196 20 residues pruned to eliminate duplicates Z: 9 2.037 1.520 0.583 0.299 0.625 0.375 N 0.600 Z: 17 14.456 1.792 0.678 0.597 0.812 0.750 CB 1.349 17 residues pruned to eliminate duplicates Z: 36 19.534 1.962 0.620 0.417 0.829 0.457 CB 1.367 36 residues pruned to eliminate duplicates Z: 6 2.268 1.806 0.237 0.403 1.000 0.600 CB 0.503 Z: 12 5.406 1.554 0.397 0.361 0.818 0.545 N 1.065 6 1.249 1.234 -0.046 0.437 0.800 0.600 O 0.633 ? Z: 30 18.364 1.973 0.615 0.430 0.828 0.586 CB 1.391 30 residues pruned to eliminate duplicates Z: 28 17.530 1.837 0.716 0.465 0.889 0.667 CA 1.247 28 residues pruned to eliminate duplicates Z: 16 16.855 1.881 0.869 0.523 0.933 0.733 CB 1.297 16 residues pruned to eliminate duplicates Z: 8 3.706 1.539 0.050 0.413 0.857 0.571 O 1.108 Z: 8 7.338 1.543 0.592 0.576 0.857 0.571 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 7.958 1.533 1.062 0.526 0.875 0.625 N 0.992 Z: 11 4.382 1.515 0.246 0.485 0.800 0.700 CB 0.932 Z: 8 3.361 1.813 0.152 0.196 0.714 0.429 CA 1.223 8 residues pruned to eliminate duplicates Z: 7 2.914 1.163 0.624 0.706 0.667 0.500 N 0.784 4 residues pruned to eliminate duplicates Z: 11 4.078 1.612 0.008 0.399 0.800 0.500 CB 1.104 11 residues pruned to eliminate duplicates 9 1.822 1.574 -0.390 0.299 0.750 0.625 CB 1.118 ? Z: 7 4.515 1.530 0.182 0.710 1.000 0.833 CB 0.842 Z: 6 2.042 1.495 0.033 0.475 0.600 0.400 CB 1.011 Z: 8 5.096 1.747 -0.127 0.697 1.000 0.714 CB 1.055 10 residues pruned to eliminate duplicates Z: 29 23.702 1.930 0.795 0.581 0.929 0.857 CA 1.289 29 residues pruned to eliminate duplicates 6 1.738 1.632 -0.223 0.415 0.800 0.400 CB 0.838 ? Z: 7 3.260 1.550 0.153 0.400 0.667 0.333 CB 1.242 Z: 12 6.149 1.615 0.249 0.541 0.818 0.818 CB 1.079 18 residues pruned to eliminate duplicates Z: 43 28.905 1.988 0.857 0.476 0.881 0.452 CA 1.405 43 residues pruned to eliminate duplicates Z: 7 10.633 1.804 0.185 0.836 1.000 0.833 N 1.519 7 residues pruned to eliminate duplicates Z: 10 3.764 1.792 -0.187 0.479 0.667 0.222 CB 1.319 10 residues pruned to eliminate duplicates Z: 21 11.235 1.649 0.479 0.471 0.900 0.550 CB 1.179 21 residues pruned to eliminate duplicates Z: 11 16.560 1.838 1.436 0.385 0.900 0.600 CA 1.469 11 residues pruned to eliminate duplicates Z: 6 2.309 1.319 0.024 0.699 0.800 0.800 N 0.797 Z: 39 23.612 1.968 0.615 0.531 0.895 0.632 CB 1.306 39 residues pruned to eliminate duplicates Z: 27 16.307 1.895 0.708 0.432 0.885 0.462 CB 1.199 27 residues pruned to eliminate duplicates Z: 6 2.817 1.490 0.235 0.298 0.800 0.400 CA 1.072 Z: 14 5.614 1.588 0.450 0.385 0.846 0.462 CB 0.903 14 residues pruned to eliminate duplicates Z: 16 20.168 2.025 0.974 0.569 0.867 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 52 35.292 1.945 0.909 0.542 0.941 0.627 CB 1.357 52 residues pruned to eliminate duplicates Z: 8 6.664 1.474 0.371 0.704 1.000 0.714 CB 1.035 Z: 9 9.666 1.662 0.992 0.382 1.000 0.875 CA 1.171 9 residues pruned to eliminate duplicates Z: 70 34.480 1.929 0.660 0.523 0.942 0.609 CA 1.346 70 residues pruned to eliminate duplicates Z: 7 3.194 1.546 0.737 0.399 0.667 0.667 CB 0.810 4 residues pruned to eliminate duplicates Z: 9 10.615 1.819 0.586 0.523 0.875 0.625 C 1.454 9 residues pruned to eliminate duplicates 6 1.671 0.969 0.678 0.441 1.000 0.800 CB 0.489 ? Z: 13 5.664 1.426 0.552 0.283 0.833 0.333 O 1.132 Z: 21 14.778 1.788 0.319 0.550 0.950 0.600 CB 1.404 21 residues pruned to eliminate duplicates Z: 8 4.951 1.391 0.212 0.571 1.000 0.286 CB 1.036 Z: 13 5.893 1.509 0.059 0.377 1.000 0.500 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 5.800 1.596 0.364 0.642 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 6 2.216 1.581 0.196 0.328 0.600 0.600 CA 1.056 Z: 24 20.205 1.986 0.699 0.600 0.826 0.696 CB 1.375 27 residues pruned to eliminate duplicates Z: 6 7.469 1.720 0.504 0.654 1.000 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 64 30.540 1.952 0.807 0.522 0.857 0.651 CB 1.245 64 residues pruned to eliminate duplicates Z: 16 9.189 1.618 0.618 0.343 0.867 0.467 CB 1.240 16 residues pruned to eliminate duplicates Z: 9 3.320 1.579 0.212 0.239 0.625 0.250 CB 1.328 Z: 7 13.187 2.014 0.673 0.591 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 7 9.933 1.610 0.571 0.892 1.000 0.833 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 8.813 1.511 0.635 0.733 1.000 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 19 12.640 1.928 0.606 0.441 0.833 0.389 CA 1.227 19 residues pruned to eliminate duplicates Z: 6 5.586 1.636 0.809 0.615 0.800 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 3.308 1.459 -0.019 0.831 1.000 1.000 CB 0.777 6 residues pruned to eliminate duplicates Z: 10 8.807 1.738 -0.133 0.823 1.000 1.000 C 1.472 10 residues pruned to eliminate duplicates Z: 6 2.279 1.067 0.425 0.382 1.000 0.600 N 0.760 Z: 15 17.172 1.922 0.571 0.670 0.929 0.714 CB 1.399 15 residues pruned to eliminate duplicates Z: 8 7.212 1.701 0.598 0.408 1.000 0.714 CA 1.104 18 residues pruned to eliminate duplicates Z: 15 5.734 1.868 0.405 0.391 0.857 0.571 CB 0.764 15 residues pruned to eliminate duplicates Z: 6 5.278 1.657 0.522 0.443 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 22 18.075 1.904 0.902 0.492 0.905 0.714 CB 1.214 13 residues pruned to eliminate duplicates Z: 8 4.167 1.460 0.456 0.377 0.857 0.571 C 0.986 Z: 10 12.275 1.763 0.788 0.669 0.889 0.889 CA 1.249 10 residues pruned to eliminate duplicates Z: 8 5.021 1.614 -0.036 0.453 1.000 0.571 CB 1.281 Z: 13 19.532 1.956 1.164 0.537 1.000 0.667 CA 1.285 18 residues pruned to eliminate duplicates 6 1.769 1.402 -0.111 0.497 0.600 0.400 N 1.061 ? Z: 7 6.605 1.681 0.232 0.680 1.000 0.500 C 1.103 Z: 6 2.189 1.247 0.182 0.451 1.000 0.400 CB 0.698 Z: 8 5.155 1.585 0.705 0.402 0.714 0.714 CB 1.119 Z: 7 4.681 1.629 0.241 0.457 0.833 0.333 CB 1.185 8 residues pruned to eliminate duplicates Z: 7 3.895 1.586 0.046 0.442 0.833 0.667 O 1.221 6 residues pruned to eliminate duplicates Z: 34 22.756 1.915 0.883 0.483 0.909 0.576 CB 1.230 34 residues pruned to eliminate duplicates Z: 7 5.399 1.568 0.509 0.487 0.833 0.667 CA 1.132 7 residues pruned to eliminate duplicates Z: 12 8.373 1.669 0.903 0.497 0.818 0.455 CA 0.974 12 residues pruned to eliminate duplicates Z: 28 14.930 1.872 0.569 0.448 0.889 0.519 CB 1.161 28 residues pruned to eliminate duplicates Z: 10 3.315 1.566 0.212 0.413 0.778 0.556 CB 0.820 10 residues pruned to eliminate duplicates Z: 6 7.428 1.764 0.409 0.851 1.000 0.800 CA 0.989 6 residues pruned to eliminate duplicates 579 residues left after pruning, divided into chains as follows: A: 166 B: 63 C: 7 D: 17 E: 20 F: 127 G: 48 H: 77 I: 54 CC for partial structure against native data = 38.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.397, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4175 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 833 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 13.868 1.888 0.692 0.363 0.808 0.423 CB 1.222 B: 8 8.152 1.939 0.980 0.452 0.714 0.714 CA 1.180 8 residues pruned to eliminate duplicates C: 21 22.038 2.098 0.822 0.521 0.900 0.600 CA 1.402 D: 15 28.353 2.153 0.924 0.717 0.929 0.643 CA 1.618 E: 30 19.327 2.045 0.556 0.466 0.931 0.586 CB 1.254 F: 117 42.320 1.987 0.674 0.463 0.897 0.629 CB 1.368 G: 38 33.126 2.043 0.775 0.472 1.000 0.649 CA 1.545 H: 6 3.548 1.908 0.895 0.287 0.400 0.400 CA 1.395 I: 17 20.181 2.006 1.061 0.517 0.812 0.562 CA 1.477 15 residues pruned to eliminate duplicates J: 12 9.817 1.817 0.753 0.482 0.818 0.545 CA 1.157 12 residues pruned to eliminate duplicates K: 28 21.869 1.977 0.670 0.430 0.926 0.519 CB 1.481 28 residues pruned to eliminate duplicates L: 19 15.610 1.997 0.656 0.486 0.778 0.556 CB 1.451 19 residues pruned to eliminate duplicates M: 51 39.298 2.071 0.912 0.514 0.920 0.580 CA 1.504 26 residues pruned to eliminate duplicates N: 7 6.200 1.944 0.440 0.367 0.833 0.500 CB 1.252 8 residues pruned to eliminate duplicates O: 21 18.577 1.931 0.637 0.592 0.850 0.700 CA 1.415 17 residues pruned to eliminate duplicates P: 39 32.629 2.067 0.775 0.552 0.895 0.605 CA 1.533 39 residues pruned to eliminate duplicates Q: 26 32.685 2.117 0.904 0.616 0.920 0.560 CA 1.579 23 residues pruned to eliminate duplicates R: 28 15.977 1.857 0.765 0.488 0.815 0.593 CB 1.165 S: 78 41.999 2.096 0.784 0.465 0.896 0.571 CB 1.479 77 residues pruned to eliminate duplicates T: 82 45.724 2.075 0.809 0.498 0.914 0.605 CB 1.485 81 residues pruned to eliminate duplicates U: 21 20.358 2.092 0.945 0.518 0.850 0.400 CB 1.294 21 residues pruned to eliminate duplicates V: 26 26.553 2.094 0.929 0.508 0.840 0.560 CB 1.554 26 residues pruned to eliminate duplicates W: 46 19.726 1.934 0.442 0.387 0.889 0.578 CB 1.337 16 residues pruned to eliminate duplicates X: 33 18.766 2.079 0.646 0.373 0.844 0.469 CA 1.316 Y: 9 10.591 1.821 1.072 0.474 0.750 0.500 CB 1.358 Z: 36 31.297 2.079 0.843 0.592 0.857 0.629 CA 1.476 25 residues pruned to eliminate duplicates Z: 74 41.403 2.119 0.781 0.456 0.904 0.479 CA 1.485 74 residues pruned to eliminate duplicates Z: 30 15.242 2.034 0.495 0.306 0.759 0.414 CB 1.523 30 residues pruned to eliminate duplicates Z: 49 17.295 1.962 0.595 0.397 0.875 0.500 CB 1.017 30 residues pruned to eliminate duplicates Z: 10 12.292 2.047 0.910 0.525 0.889 0.778 CB 1.151 Z: 53 23.675 1.984 0.623 0.413 0.846 0.558 CB 1.319 46 residues pruned to eliminate duplicates Z: 11 8.601 1.904 0.580 0.374 0.900 0.600 CB 1.149 17 residues pruned to eliminate duplicates Z: 43 27.350 2.093 0.591 0.473 0.881 0.548 CB 1.479 43 residues pruned to eliminate duplicates Z: 20 26.087 2.107 0.815 0.613 0.842 0.579 CB 1.670 20 residues pruned to eliminate duplicates Z: 25 15.398 1.912 0.490 0.421 0.833 0.708 CB 1.438 25 residues pruned to eliminate duplicates Z: 28 18.994 2.025 0.597 0.418 0.889 0.556 CA 1.385 28 residues pruned to eliminate duplicates Z: 44 25.065 1.960 0.767 0.440 0.860 0.488 CB 1.365 44 residues pruned to eliminate duplicates Z: 38 24.594 2.068 0.567 0.458 0.865 0.514 CB 1.506 44 residues pruned to eliminate duplicates Z: 68 29.304 1.974 0.612 0.423 0.881 0.552 CA 1.384 68 residues pruned to eliminate duplicates Z: 49 29.553 2.088 0.701 0.460 0.875 0.542 CB 1.430 38 residues pruned to eliminate duplicates Z: 41 23.326 2.035 0.600 0.424 0.875 0.575 CB 1.400 41 residues pruned to eliminate duplicates Z: 59 41.369 2.165 0.831 0.495 0.897 0.621 CA 1.536 59 residues pruned to eliminate duplicates Z: 37 22.664 2.002 0.582 0.419 0.972 0.528 CA 1.335 33 residues pruned to eliminate duplicates Z: 12 9.402 1.916 0.243 0.448 0.909 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 24 15.399 2.031 0.564 0.385 0.826 0.478 CB 1.382 24 residues pruned to eliminate duplicates Z: 51 36.311 2.010 0.732 0.598 0.960 0.720 CB 1.400 51 residues pruned to eliminate duplicates Z: 14 11.827 2.096 0.228 0.455 0.846 0.385 CA 1.578 14 residues pruned to eliminate duplicates Z: 69 43.585 2.125 0.725 0.513 0.926 0.676 CA 1.537 70 residues pruned to eliminate duplicates Z: 10 19.360 2.175 0.536 0.688 1.000 0.556 CA 1.626 Z: 23 13.906 1.913 0.800 0.456 0.818 0.636 CB 1.101 22 residues pruned to eliminate duplicates Z: 11 12.741 2.046 0.497 0.518 0.900 0.400 CA 1.436 11 residues pruned to eliminate duplicates Z: 14 9.037 1.938 0.891 0.411 0.769 0.462 CB 0.976 14 residues pruned to eliminate duplicates Z: 34 22.539 1.994 0.707 0.473 0.848 0.485 CB 1.397 34 residues pruned to eliminate duplicates Z: 57 37.597 2.113 0.801 0.512 0.893 0.518 CA 1.461 57 residues pruned to eliminate duplicates Z: 29 26.343 2.072 0.681 0.446 1.000 0.643 CA 1.512 29 residues pruned to eliminate duplicates Z: 30 11.191 1.767 0.632 0.320 0.793 0.448 CB 1.108 22 residues pruned to eliminate duplicates Z: 12 9.246 1.847 0.696 0.358 0.909 0.727 CB 1.141 12 residues pruned to eliminate duplicates Z: 41 19.746 2.021 0.470 0.417 0.850 0.550 CB 1.348 41 residues pruned to eliminate duplicates Z: 16 15.497 1.876 0.773 0.582 0.933 0.600 CB 1.191 16 residues pruned to eliminate duplicates Z: 68 39.876 2.076 0.805 0.491 0.910 0.567 CA 1.441 68 residues pruned to eliminate duplicates Z: 17 11.098 1.976 0.502 0.370 0.812 0.375 CA 1.323 17 residues pruned to eliminate duplicates Z: 12 14.016 2.021 0.794 0.639 0.727 0.727 CB 1.407 Z: 21 23.481 2.049 0.756 0.572 0.900 0.650 CB 1.513 12 residues pruned to eliminate duplicates Z: 13 14.473 1.914 0.855 0.605 0.833 0.583 CB 1.278 11 residues pruned to eliminate duplicates Z: 78 48.739 2.115 0.859 0.496 0.935 0.610 CA 1.517 78 residues pruned to eliminate duplicates Z: 17 22.192 2.058 0.709 0.629 0.875 0.750 CA 1.597 17 residues pruned to eliminate duplicates Z: 9 3.345 1.487 0.536 0.326 0.625 0.375 CB 1.003 Z: 14 13.627 1.983 0.620 0.456 0.846 0.692 CB 1.455 14 residues pruned to eliminate duplicates Z: 55 29.701 2.027 0.607 0.486 0.889 0.630 CB 1.415 60 residues pruned to eliminate duplicates Z: 59 34.271 2.117 0.659 0.442 0.897 0.638 CA 1.516 59 residues pruned to eliminate duplicates Z: 16 15.220 1.926 0.607 0.633 0.933 0.533 CB 1.201 16 residues pruned to eliminate duplicates Z: 7 6.889 1.447 0.328 0.817 1.000 0.333 CA 1.111 Z: 69 36.353 1.999 0.701 0.504 0.926 0.676 CA 1.394 69 residues pruned to eliminate duplicates Z: 37 23.313 2.011 0.750 0.499 0.806 0.500 CB 1.371 37 residues pruned to eliminate duplicates Z: 16 12.835 1.884 0.642 0.552 0.867 0.533 CA 1.176 16 residues pruned to eliminate duplicates Z: 41 19.819 2.018 0.612 0.379 0.850 0.500 CB 1.289 41 residues pruned to eliminate duplicates Z: 11 10.519 1.771 0.503 0.415 1.000 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 20 25.406 2.023 0.770 0.625 1.000 0.684 CA 1.448 20 residues pruned to eliminate duplicates Z: 10 6.419 1.653 0.531 0.392 1.000 0.556 CB 0.948 Z: 44 30.737 2.113 0.707 0.500 0.884 0.558 CB 1.470 44 residues pruned to eliminate duplicates Z: 37 32.578 2.125 0.838 0.536 0.889 0.667 CB 1.509 37 residues pruned to eliminate duplicates Z: 24 28.440 2.074 0.901 0.564 0.870 0.565 CA 1.626 24 residues pruned to eliminate duplicates Z: 24 25.171 2.033 0.853 0.584 0.957 0.826 CA 1.343 24 residues pruned to eliminate duplicates Z: 43 31.559 2.003 0.760 0.560 0.952 0.571 CB 1.369 36 residues pruned to eliminate duplicates Z: 28 22.918 2.050 0.830 0.534 0.926 0.593 CB 1.228 28 residues pruned to eliminate duplicates Z: 10 5.282 1.198 0.544 0.827 1.000 0.667 O 0.717 Z: 23 12.234 1.905 0.597 0.471 0.682 0.500 CA 1.295 22 residues pruned to eliminate duplicates Z: 7 7.581 1.778 0.725 0.623 0.833 0.667 CB 1.079 Z: 15 9.694 1.809 0.653 0.437 0.857 0.429 CB 1.079 6 residues pruned to eliminate duplicates Z: 20 21.404 1.941 0.688 0.596 0.947 0.684 CA 1.444 20 residues pruned to eliminate duplicates Z: 8 4.199 1.820 0.520 0.347 0.571 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 6.735 1.869 0.630 0.446 1.000 0.625 CB 0.827 9 residues pruned to eliminate duplicates Z: 16 13.828 1.842 0.690 0.584 0.800 0.600 CB 1.323 16 residues pruned to eliminate duplicates Z: 11 7.999 1.978 0.590 0.369 0.800 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 21 14.851 1.883 0.649 0.515 0.850 0.450 CB 1.240 21 residues pruned to eliminate duplicates Z: 15 14.556 2.039 0.800 0.464 0.786 0.571 CA 1.399 15 residues pruned to eliminate duplicates Z: 14 12.900 1.744 0.944 0.605 0.846 0.692 N 1.129 Z: 12 6.096 1.733 0.341 0.425 0.909 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 40 31.206 2.000 0.975 0.576 0.897 0.667 CB 1.309 40 residues pruned to eliminate duplicates Z: 20 16.265 1.850 0.875 0.575 0.789 0.579 CA 1.268 Z: 20 18.246 1.869 0.686 0.560 0.947 0.684 CA 1.324 20 residues pruned to eliminate duplicates Z: 27 18.134 2.058 0.607 0.358 0.923 0.462 CA 1.358 27 residues pruned to eliminate duplicates Z: 8 8.116 1.953 0.514 0.423 0.857 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 47 24.260 2.044 0.589 0.400 0.826 0.565 CA 1.481 46 residues pruned to eliminate duplicates Z: 15 13.915 1.918 0.382 0.622 0.857 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 21 17.469 1.872 0.634 0.626 0.850 0.600 CA 1.334 19 residues pruned to eliminate duplicates Z: 35 24.012 2.114 0.729 0.407 0.853 0.559 CA 1.455 35 residues pruned to eliminate duplicates Z: 19 14.551 1.855 0.833 0.518 0.778 0.722 CA 1.274 19 residues pruned to eliminate duplicates Z: 38 27.241 2.094 0.725 0.461 0.946 0.649 CB 1.364 38 residues pruned to eliminate duplicates Z: 27 27.042 2.019 0.904 0.486 0.923 0.692 CB 1.516 27 residues pruned to eliminate duplicates Z: 8 5.883 1.529 0.251 0.643 1.000 0.857 C 1.017 Z: 41 26.051 2.051 0.567 0.503 0.875 0.525 CB 1.461 41 residues pruned to eliminate duplicates Z: 34 19.328 2.065 0.607 0.450 0.939 0.545 CB 1.136 34 residues pruned to eliminate duplicates Z: 24 13.137 1.991 0.481 0.366 0.826 0.609 CB 1.298 24 residues pruned to eliminate duplicates Z: 26 29.706 2.063 0.841 0.523 0.960 0.680 CA 1.593 26 residues pruned to eliminate duplicates Z: 36 29.932 2.169 0.804 0.506 0.886 0.486 CA 1.452 36 residues pruned to eliminate duplicates Z: 35 23.254 1.916 0.691 0.493 0.882 0.706 CA 1.405 35 residues pruned to eliminate duplicates Z: 23 13.672 1.703 0.735 0.521 0.864 0.500 CA 1.120 23 residues pruned to eliminate duplicates Z: 8 6.789 1.764 0.064 0.561 1.000 0.571 CA 1.288 7 residues pruned to eliminate duplicates Z: 20 20.383 1.965 0.668 0.635 0.947 0.842 CA 1.327 21 residues pruned to eliminate duplicates Z: 80 40.947 2.004 0.687 0.532 0.937 0.633 CB 1.410 80 residues pruned to eliminate duplicates Z: 6 7.700 2.039 0.383 0.632 0.800 0.800 CA 1.348 6 residues pruned to eliminate duplicates Z: 14 16.364 2.094 0.882 0.540 0.769 0.615 CA 1.439 14 residues pruned to eliminate duplicates Z: 28 21.868 1.975 0.649 0.535 0.963 0.556 CB 1.297 28 residues pruned to eliminate duplicates Z: 35 15.644 1.916 0.459 0.406 0.794 0.647 CB 1.335 35 residues pruned to eliminate duplicates Z: 8 3.924 1.807 0.311 0.214 1.000 0.714 CA 0.877 8 residues pruned to eliminate duplicates Z: 12 11.370 1.719 0.772 0.752 1.000 0.636 CB 0.899 Z: 6 7.962 1.823 0.973 0.629 0.800 0.800 CA 1.096 6 residues pruned to eliminate duplicates Z: 25 23.089 2.087 0.807 0.528 0.875 0.542 CA 1.389 22 residues pruned to eliminate duplicates Z: 20 21.547 1.951 0.795 0.594 0.895 0.842 CA 1.442 20 residues pruned to eliminate duplicates Z: 69 34.861 1.976 0.740 0.528 0.882 0.647 CA 1.356 69 residues pruned to eliminate duplicates Z: 8 7.618 1.601 0.961 0.568 0.857 0.571 N 1.002 8 residues pruned to eliminate duplicates Z: 22 20.872 1.894 0.714 0.646 0.905 0.714 CB 1.352 24 residues pruned to eliminate duplicates Z: 19 19.685 1.968 0.561 0.593 1.000 0.667 CA 1.381 19 residues pruned to eliminate duplicates Z: 79 44.116 2.101 0.731 0.489 0.936 0.590 CA 1.484 79 residues pruned to eliminate duplicates Z: 31 27.257 1.960 1.042 0.507 0.867 0.567 CA 1.424 31 residues pruned to eliminate duplicates Z: 6 7.437 1.880 -0.056 0.821 1.000 1.000 CB 1.419 Z: 14 17.059 1.918 0.717 0.569 0.923 0.769 CA 1.456 14 residues pruned to eliminate duplicates Z: 9 11.793 1.632 0.862 0.551 1.000 0.750 CA 1.305 9 residues pruned to eliminate duplicates Z: 61 35.978 2.024 0.765 0.534 0.917 0.733 CB 1.371 61 residues pruned to eliminate duplicates Z: 105 50.054 2.109 0.772 0.463 0.923 0.548 CA 1.477 105 residues pruned to eliminate duplicates Z: 25 21.778 1.991 0.760 0.536 0.917 0.833 CA 1.336 25 residues pruned to eliminate duplicates Z: 36 19.733 2.029 0.653 0.440 0.886 0.543 CB 1.194 36 residues pruned to eliminate duplicates Z: 15 7.827 1.756 0.575 0.401 0.714 0.643 CA 1.176 15 residues pruned to eliminate duplicates Z: 13 10.434 1.903 0.543 0.545 1.000 0.667 CB 0.982 13 residues pruned to eliminate duplicates Z: 10 14.854 1.997 1.327 0.618 0.889 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 39 25.915 2.019 0.668 0.481 0.921 0.658 CB 1.382 39 residues pruned to eliminate duplicates Z: 73 34.324 2.026 0.634 0.420 0.931 0.486 CA 1.427 73 residues pruned to eliminate duplicates Z: 10 6.652 1.581 0.252 0.568 0.778 0.667 CA 1.348 Z: 35 22.121 1.964 0.744 0.410 0.912 0.529 CB 1.334 35 residues pruned to eliminate duplicates 6 1.696 1.650 0.220 0.263 0.400 0.200 C 1.235 ? Z: 10 13.771 1.962 1.005 0.525 0.778 0.444 CB 1.464 10 residues pruned to eliminate duplicates Z: 17 17.168 2.008 0.591 0.550 0.938 0.750 CB 1.364 17 residues pruned to eliminate duplicates Z: 22 11.114 1.861 0.541 0.317 0.810 0.429 CB 1.278 22 residues pruned to eliminate duplicates Z: 27 24.859 1.948 0.867 0.540 1.000 0.692 CA 1.288 27 residues pruned to eliminate duplicates Z: 6 5.526 1.774 0.958 0.441 1.000 0.400 CB 0.756 Z: 48 29.468 2.045 0.667 0.434 0.894 0.489 CB 1.511 48 residues pruned to eliminate duplicates Z: 38 29.433 2.076 0.695 0.494 0.919 0.541 CB 1.505 38 residues pruned to eliminate duplicates Z: 9 7.993 1.713 0.536 0.575 1.000 0.500 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 8.063 1.936 0.825 0.477 0.833 0.500 N 1.145 7 residues pruned to eliminate duplicates Z: 29 24.878 2.138 0.781 0.482 0.929 0.643 CA 1.355 29 residues pruned to eliminate duplicates Z: 26 19.711 1.942 0.746 0.498 0.880 0.520 CA 1.324 26 residues pruned to eliminate duplicates Z: 24 15.883 1.882 0.413 0.396 0.913 0.565 CB 1.523 24 residues pruned to eliminate duplicates Z: 52 19.678 1.960 0.546 0.349 0.824 0.431 CB 1.300 35 residues pruned to eliminate duplicates Z: 44 33.284 2.063 0.740 0.499 0.930 0.581 CB 1.522 44 residues pruned to eliminate duplicates Z: 87 43.130 1.996 0.843 0.525 0.942 0.663 CB 1.310 88 residues pruned to eliminate duplicates Z: 35 31.026 2.121 0.921 0.517 0.941 0.529 CA 1.364 35 residues pruned to eliminate duplicates Z: 54 34.183 2.086 0.655 0.515 0.943 0.509 CA 1.420 54 residues pruned to eliminate duplicates Z: 9 7.156 1.563 0.317 0.694 1.000 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 28 22.324 1.920 0.854 0.559 0.852 0.667 CA 1.338 28 residues pruned to eliminate duplicates Z: 12 8.429 1.762 -0.102 0.728 1.000 0.818 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 4.819 1.652 -0.216 0.623 0.889 0.667 C 1.241 Z: 73 45.600 2.113 0.792 0.507 0.931 0.569 CA 1.515 73 residues pruned to eliminate duplicates Z: 15 11.506 1.735 0.831 0.451 0.857 0.500 CB 1.188 Z: 26 24.658 1.966 0.783 0.567 0.920 0.720 CB 1.434 26 residues pruned to eliminate duplicates Z: 64 43.025 2.100 0.787 0.502 0.921 0.651 CA 1.566 64 residues pruned to eliminate duplicates Z: 18 16.275 1.984 0.706 0.500 0.882 0.353 CB 1.322 18 residues pruned to eliminate duplicates Z: 30 21.230 2.043 0.780 0.473 0.828 0.483 CB 1.345 30 residues pruned to eliminate duplicates Z: 14 23.435 1.976 0.771 0.637 1.000 0.769 CA 1.633 14 residues pruned to eliminate duplicates Z: 34 23.585 2.008 0.866 0.457 0.909 0.485 CA 1.259 34 residues pruned to eliminate duplicates Z: 42 28.546 1.915 0.737 0.587 0.927 0.634 CB 1.331 42 residues pruned to eliminate duplicates Z: 14 7.104 1.841 0.484 0.483 0.769 0.462 CB 0.954 14 residues pruned to eliminate duplicates Z: 68 40.443 2.101 0.889 0.486 0.881 0.627 CA 1.433 68 residues pruned to eliminate duplicates Z: 72 44.766 2.103 0.839 0.505 0.930 0.606 CB 1.471 72 residues pruned to eliminate duplicates Z: 57 28.703 1.918 0.686 0.524 0.857 0.607 CB 1.352 57 residues pruned to eliminate duplicates Z: 15 16.427 1.905 0.717 0.648 0.929 0.429 CB 1.260 15 residues pruned to eliminate duplicates Z: 9 12.251 2.009 0.545 0.676 1.000 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 7 6.775 1.918 -0.227 0.752 1.000 1.000 C 1.489 Z: 12 3.803 1.597 0.354 0.327 0.545 0.273 C 1.176 9 residues pruned to eliminate duplicates Z: 28 14.487 1.939 0.514 0.317 0.852 0.444 CB 1.364 28 residues pruned to eliminate duplicates Z: 22 8.872 1.542 0.370 0.453 0.810 0.476 CA 1.189 11 residues pruned to eliminate duplicates Z: 13 6.272 1.740 0.568 0.435 0.833 0.417 CA 0.852 Z: 20 17.053 2.088 0.628 0.455 0.895 0.526 CB 1.346 20 residues pruned to eliminate duplicates Z: 40 25.270 1.961 0.660 0.537 0.897 0.538 CA 1.336 40 residues pruned to eliminate duplicates Z: 28 21.509 2.043 0.712 0.523 0.889 0.630 CB 1.302 28 residues pruned to eliminate duplicates Z: 32 14.971 1.932 0.574 0.374 0.742 0.484 CB 1.363 29 residues pruned to eliminate duplicates Z: 7 3.927 1.719 0.460 0.433 0.833 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 8 6.777 1.826 0.513 0.639 0.714 0.571 CB 1.140 Z: 19 20.183 1.914 0.918 0.541 0.944 0.722 CB 1.318 19 residues pruned to eliminate duplicates Z: 17 22.404 2.128 0.871 0.573 0.938 0.750 CA 1.398 17 residues pruned to eliminate duplicates Z: 20 9.084 1.777 0.368 0.337 0.842 0.474 CB 1.217 20 residues pruned to eliminate duplicates Z: 78 44.805 2.102 0.695 0.483 0.974 0.636 CA 1.496 78 residues pruned to eliminate duplicates Z: 49 30.960 2.088 0.640 0.445 0.917 0.625 CB 1.506 49 residues pruned to eliminate duplicates Z: 6 4.013 1.673 -0.126 0.556 0.800 0.600 C 1.452 Z: 9 7.486 1.600 0.646 0.535 1.000 0.375 CA 0.971 Z: 29 26.818 1.951 0.811 0.569 0.964 0.536 CB 1.392 29 residues pruned to eliminate duplicates Z: 15 8.841 1.755 0.446 0.411 0.786 0.500 CB 1.301 Z: 10 11.645 2.141 0.417 0.396 0.889 0.333 CA 1.607 11 residues pruned to eliminate duplicates Z: 25 15.999 1.968 0.859 0.364 0.792 0.583 CA 1.306 25 residues pruned to eliminate duplicates Z: 36 27.118 1.996 0.735 0.448 0.943 0.600 CB 1.482 36 residues pruned to eliminate duplicates Z: 27 14.113 1.784 0.543 0.533 0.885 0.577 CB 1.101 27 residues pruned to eliminate duplicates Z: 6 3.054 1.563 0.323 0.557 0.800 0.600 CB 0.781 Z: 70 40.080 2.019 0.796 0.509 0.942 0.638 CA 1.401 70 residues pruned to eliminate duplicates Z: 74 40.523 2.079 0.769 0.476 0.904 0.575 CA 1.462 74 residues pruned to eliminate duplicates Z: 27 24.458 1.944 0.858 0.532 0.962 0.846 CA 1.338 27 residues pruned to eliminate duplicates Z: 13 24.882 2.175 0.702 0.754 1.000 0.917 CB 1.547 13 residues pruned to eliminate duplicates Z: 48 21.114 1.952 0.557 0.376 0.851 0.532 CB 1.359 48 residues pruned to eliminate duplicates Z: 11 3.937 1.580 0.174 0.215 0.800 0.200 CB 1.173 Z: 44 29.474 1.921 0.788 0.555 0.884 0.605 CB 1.403 44 residues pruned to eliminate duplicates Z: 11 14.105 2.083 0.763 0.665 0.900 0.700 CA 1.159 8 residues pruned to eliminate duplicates Z: 14 6.844 1.818 0.222 0.329 0.923 0.615 CB 1.116 14 residues pruned to eliminate duplicates Z: 9 5.451 1.730 -0.187 0.761 0.875 0.875 C 1.243 Z: 15 13.684 2.167 0.680 0.302 0.857 0.571 CA 1.461 15 residues pruned to eliminate duplicates Z: 8 7.217 1.752 0.693 0.587 0.857 0.714 CA 0.987 Z: 7 11.870 1.796 0.994 0.721 1.000 0.833 N 1.108 Z: 8 7.503 1.771 0.022 0.782 1.000 0.857 CB 1.222 6 residues pruned to eliminate duplicates Z: 12 4.164 1.574 -0.103 0.557 1.000 0.636 CB 0.842 Z: 100 42.397 2.022 0.673 0.494 0.919 0.616 CB 1.379 100 residues pruned to eliminate duplicates Z: 7 10.011 1.991 -0.013 0.889 1.000 1.000 CB 1.497 7 residues pruned to eliminate duplicates Z: 9 2.966 1.649 -0.171 0.332 0.875 0.500 CB 1.054 Z: 16 12.264 1.915 0.564 0.413 0.867 0.467 CA 1.336 16 residues pruned to eliminate duplicates Z: 6 6.411 1.845 0.946 0.719 0.800 0.600 CB 0.819 6 residues pruned to eliminate duplicates Z: 58 32.844 1.990 0.735 0.510 0.877 0.649 CB 1.423 58 residues pruned to eliminate duplicates Z: 7 7.337 1.623 0.310 0.770 1.000 0.833 CB 1.109 Z: 20 17.279 1.940 0.558 0.548 0.895 0.632 CB 1.399 20 residues pruned to eliminate duplicates Z: 8 5.503 1.524 0.034 0.704 0.857 0.714 O 1.279 Z: 26 23.700 2.007 0.811 0.533 0.920 0.680 CA 1.373 26 residues pruned to eliminate duplicates Z: 60 43.302 2.156 0.818 0.521 0.881 0.627 CA 1.598 60 residues pruned to eliminate duplicates Z: 14 9.792 1.813 0.611 0.454 0.846 0.692 CA 1.152 14 residues pruned to eliminate duplicates Z: 6 6.278 1.632 0.522 0.722 1.000 1.000 CB 0.925 6 residues pruned to eliminate duplicates Z: 17 13.183 1.872 0.631 0.487 0.875 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 63 36.338 2.021 0.739 0.542 0.903 0.661 CB 1.395 63 residues pruned to eliminate duplicates Z: 14 20.875 2.116 0.528 0.610 1.000 0.692 CB 1.613 14 residues pruned to eliminate duplicates Z: 12 9.157 1.735 0.831 0.420 0.909 0.455 CA 1.039 13 residues pruned to eliminate duplicates Z: 33 25.062 2.072 0.718 0.495 0.906 0.562 CA 1.380 33 residues pruned to eliminate duplicates Z: 10 5.706 1.657 0.603 0.426 0.889 0.444 CB 0.870 6 residues pruned to eliminate duplicates Z: 48 29.114 2.028 0.686 0.434 0.936 0.532 CA 1.421 48 residues pruned to eliminate duplicates Z: 39 25.755 1.987 0.620 0.470 0.921 0.526 CB 1.452 39 residues pruned to eliminate duplicates Z: 11 7.157 1.743 0.248 0.429 0.800 0.500 C 1.400 11 residues pruned to eliminate duplicates Z: 6 5.477 1.744 0.467 0.487 0.800 0.600 CB 1.213 5 residues pruned to eliminate duplicates Z: 8 8.212 1.728 0.669 0.543 0.857 0.571 CA 1.204 8 residues pruned to eliminate duplicates Z: 7 3.240 1.526 0.075 0.426 0.833 0.500 N 1.044 Z: 7 6.307 1.576 0.375 0.803 0.833 0.833 CA 1.095 7 residues pruned to eliminate duplicates Z: 23 15.424 1.850 0.691 0.451 0.909 0.545 CB 1.215 17 residues pruned to eliminate duplicates Z: 13 10.357 1.564 0.760 0.473 0.917 0.333 CB 1.218 Z: 10 4.790 1.720 -0.066 0.530 0.889 0.556 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 3.432 1.662 0.217 0.483 0.667 0.667 CB 0.864 8 residues pruned to eliminate duplicates Z: 10 7.045 1.746 -0.181 0.655 0.889 0.556 C 1.599 8 residues pruned to eliminate duplicates Z: 37 18.129 1.752 0.744 0.352 0.944 0.500 CB 1.230 37 residues pruned to eliminate duplicates Z: 21 9.454 1.940 0.445 0.272 0.750 0.300 CB 1.303 21 residues pruned to eliminate duplicates Z: 43 21.501 1.966 0.576 0.444 0.881 0.452 CB 1.287 43 residues pruned to eliminate duplicates Z: 9 7.463 1.751 0.887 0.601 0.750 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 6 3.104 1.607 0.246 0.297 0.800 0.400 CB 1.088 Z: 9 6.884 1.889 0.424 0.347 0.750 0.500 CB 1.423 9 residues pruned to eliminate duplicates Z: 6 6.159 1.789 0.799 0.704 0.600 0.600 CA 1.185 6 residues pruned to eliminate duplicates Z: 29 21.227 1.932 0.579 0.480 0.893 0.607 CA 1.502 36 residues pruned to eliminate duplicates Z: 15 6.160 1.467 0.395 0.406 0.929 0.429 CB 0.956 Z: 16 5.838 1.617 0.438 0.226 0.733 0.400 CA 1.218 16 residues pruned to eliminate duplicates Z: 53 34.108 2.110 0.701 0.463 0.923 0.538 CA 1.482 53 residues pruned to eliminate duplicates Z: 23 18.269 2.046 0.595 0.434 0.864 0.500 CB 1.479 23 residues pruned to eliminate duplicates Z: 13 4.560 1.726 0.499 0.378 0.667 0.417 CB 0.870 Z: 12 8.186 1.598 0.674 0.340 0.909 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 41 27.236 2.003 0.731 0.547 0.875 0.675 CB 1.356 41 residues pruned to eliminate duplicates Z: 8 5.046 1.731 -0.104 0.582 0.857 0.571 CB 1.327 9 residues pruned to eliminate duplicates Z: 11 11.587 1.922 0.833 0.539 0.800 0.500 CB 1.251 11 residues pruned to eliminate duplicates Z: 52 39.024 2.103 0.816 0.495 0.941 0.627 CA 1.528 52 residues pruned to eliminate duplicates Z: 8 3.611 1.563 0.411 0.530 0.714 0.714 CB 0.841 8 residues pruned to eliminate duplicates Z: 83 38.618 1.994 0.753 0.479 0.902 0.659 CB 1.381 83 residues pruned to eliminate duplicates 6 1.695 1.588 0.462 0.271 0.400 0.400 CB 1.059 ? Z: 9 4.878 1.643 -0.017 0.590 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 5.615 1.888 -0.095 0.559 0.750 0.625 CB 1.462 Z: 19 21.147 2.109 0.944 0.530 0.833 0.611 CA 1.416 19 residues pruned to eliminate duplicates Z: 7 4.077 1.524 0.169 0.366 0.833 0.333 N 1.294 Z: 10 18.178 2.019 0.726 0.679 1.000 0.778 CA 1.474 10 residues pruned to eliminate duplicates Z: 6 15.711 1.791 1.297 0.846 1.000 1.000 CB 1.269 Z: 10 6.644 1.789 0.334 0.570 0.778 0.556 CB 1.115 10 residues pruned to eliminate duplicates Z: 61 43.907 2.159 0.934 0.504 0.900 0.567 CA 1.503 61 residues pruned to eliminate duplicates Z: 8 2.264 1.705 0.123 0.356 0.571 0.286 CB 0.913 8 residues pruned to eliminate duplicates Z: 16 9.546 1.857 0.433 0.439 0.867 0.600 CB 1.138 12 residues pruned to eliminate duplicates Z: 7 6.400 1.857 0.578 0.639 0.667 0.500 CB 1.174 Z: 20 15.088 1.913 0.631 0.415 0.947 0.579 CA 1.280 20 residues pruned to eliminate duplicates Z: 8 7.621 1.791 0.820 0.493 0.857 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 11 6.243 1.677 0.417 0.606 0.900 0.700 CB 0.834 Z: 6 2.520 1.440 0.060 0.458 0.800 0.400 N 0.963 Z: 8 2.790 1.449 0.194 0.206 0.714 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 67 34.739 2.028 0.753 0.436 0.909 0.652 CA 1.413 67 residues pruned to eliminate duplicates Z: 42 18.407 1.811 0.513 0.402 0.902 0.561 CB 1.289 42 residues pruned to eliminate duplicates Z: 15 16.377 1.936 0.864 0.593 0.929 0.571 CA 1.195 15 residues pruned to eliminate duplicates Z: 35 22.471 2.017 0.735 0.399 0.882 0.618 CA 1.388 35 residues pruned to eliminate duplicates Z: 14 5.989 1.634 0.159 0.368 0.846 0.462 CB 1.194 14 residues pruned to eliminate duplicates Z: 13 13.749 1.893 0.638 0.588 0.917 0.583 CA 1.283 13 residues pruned to eliminate duplicates Z: 40 29.006 1.983 0.825 0.572 0.923 0.692 CB 1.297 40 residues pruned to eliminate duplicates Z: 21 15.546 1.887 0.456 0.591 0.900 0.550 CB 1.289 21 residues pruned to eliminate duplicates Z: 41 31.942 2.149 0.691 0.488 0.925 0.625 CA 1.522 41 residues pruned to eliminate duplicates Z: 9 8.392 1.745 0.557 0.451 0.875 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 8 4.685 1.666 0.674 0.378 0.714 0.571 CA 1.013 8 residues pruned to eliminate duplicates Z: 6 2.481 1.728 0.032 0.279 0.600 0.200 CB 1.331 Z: 6 4.488 1.329 0.205 0.863 1.000 0.800 CB 0.920 6 residues pruned to eliminate duplicates Z: 14 8.029 1.672 0.970 0.313 0.769 0.385 CB 1.082 14 residues pruned to eliminate duplicates Z: 15 4.992 1.631 0.191 0.598 0.786 0.429 CB 0.797 16 residues pruned to eliminate duplicates Z: 35 30.447 2.054 0.741 0.473 0.971 0.618 CB 1.546 35 residues pruned to eliminate duplicates Z: 14 13.407 1.857 0.660 0.527 0.846 0.462 CA 1.388 14 residues pruned to eliminate duplicates Z: 30 15.679 1.945 0.516 0.429 0.828 0.517 CB 1.285 30 residues pruned to eliminate duplicates Z: 11 13.073 1.937 1.085 0.614 0.800 0.700 CA 1.149 11 residues pruned to eliminate duplicates Z: 7 4.805 1.601 -0.091 0.643 0.833 0.667 CB 1.415 7 residues pruned to eliminate duplicates Z: 8 7.193 1.843 -0.292 0.873 1.000 0.857 C 1.518 10 residues pruned to eliminate duplicates Z: 17 15.565 1.881 1.042 0.529 0.812 0.625 CB 1.212 17 residues pruned to eliminate duplicates Z: 32 25.258 1.958 0.633 0.545 0.935 0.613 CB 1.451 32 residues pruned to eliminate duplicates Z: 7 3.569 1.602 0.047 0.314 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 13 18.863 2.043 0.951 0.596 0.917 0.583 CA 1.360 13 residues pruned to eliminate duplicates Z: 9 5.725 1.557 0.549 0.679 0.875 0.750 N 0.814 Z: 12 5.790 1.549 0.807 0.422 0.818 0.455 CB 0.827 11 residues pruned to eliminate duplicates Z: 58 40.406 2.143 0.878 0.526 0.877 0.579 CA 1.478 58 residues pruned to eliminate duplicates Z: 12 8.757 1.630 0.562 0.376 0.909 0.364 CB 1.303 12 residues pruned to eliminate duplicates Z: 19 11.059 1.839 0.452 0.373 0.889 0.444 CB 1.258 19 residues pruned to eliminate duplicates Z: 9 7.244 1.696 0.568 0.456 0.875 0.375 CB 1.151 9 residues pruned to eliminate duplicates Z: 39 29.222 1.994 0.787 0.528 0.921 0.658 CA 1.405 39 residues pruned to eliminate duplicates Z: 36 22.536 2.061 0.723 0.431 0.886 0.600 CA 1.301 36 residues pruned to eliminate duplicates Z: 37 19.797 2.078 0.616 0.388 0.833 0.611 CA 1.329 37 residues pruned to eliminate duplicates Z: 39 30.191 2.049 0.682 0.517 0.921 0.684 CA 1.517 39 residues pruned to eliminate duplicates Z: 7 3.884 1.411 0.485 0.525 0.833 0.500 CB 0.885 Z: 20 14.919 1.910 0.419 0.465 1.000 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 61 41.839 2.149 0.860 0.515 0.883 0.567 CA 1.507 61 residues pruned to eliminate duplicates Z: 12 13.603 1.989 0.462 0.584 0.909 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 57 35.808 2.048 0.770 0.487 0.929 0.643 CA 1.440 57 residues pruned to eliminate duplicates Z: 6 2.823 1.510 0.039 0.420 0.800 0.400 CB 1.093 Z: 57 36.150 2.032 0.803 0.485 0.946 0.679 CA 1.415 57 residues pruned to eliminate duplicates Z: 19 9.841 1.738 0.770 0.463 0.889 0.389 CB 0.882 19 residues pruned to eliminate duplicates Z: 38 27.668 1.944 0.694 0.560 0.946 0.703 CA 1.378 38 residues pruned to eliminate duplicates Z: 10 5.270 1.559 0.163 0.449 0.889 0.667 CB 1.148 Z: 9 2.972 1.567 0.483 0.182 0.625 0.250 CB 1.061 Z: 17 15.894 1.826 0.713 0.535 0.938 0.688 CA 1.309 17 residues pruned to eliminate duplicates Z: 13 6.721 1.575 0.649 0.581 0.667 0.583 CB 1.036 13 residues pruned to eliminate duplicates Z: 33 22.077 1.863 0.712 0.554 0.906 0.656 CB 1.282 33 residues pruned to eliminate duplicates Z: 8 10.157 1.590 0.739 0.837 1.000 0.571 CA 1.038 8 residues pruned to eliminate duplicates Z: 6 3.406 1.439 0.152 0.496 1.000 0.400 CA 0.923 6 residues pruned to eliminate duplicates Z: 6 6.604 1.412 0.700 0.760 1.000 0.800 CA 0.976 Z: 11 9.506 1.743 0.832 0.574 0.700 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 20 9.847 1.773 0.481 0.318 0.684 0.421 CA 1.537 20 residues pruned to eliminate duplicates Z: 7 6.029 1.753 0.422 0.562 0.833 0.833 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 6.621 1.755 -0.094 0.850 1.000 1.000 N 1.379 7 residues pruned to eliminate duplicates Z: 19 11.392 1.788 0.810 0.531 0.722 0.556 CB 1.115 15 residues pruned to eliminate duplicates Z: 13 8.150 1.620 0.931 0.462 0.667 0.583 CB 1.173 Z: 66 30.687 1.950 0.723 0.467 0.877 0.600 CB 1.336 73 residues pruned to eliminate duplicates Z: 22 18.123 2.026 0.662 0.500 0.857 0.476 CA 1.371 22 residues pruned to eliminate duplicates Z: 11 13.631 1.849 0.780 0.701 0.900 0.700 CA 1.212 11 residues pruned to eliminate duplicates Z: 11 12.331 1.804 1.021 0.697 0.900 0.800 CA 0.993 11 residues pruned to eliminate duplicates Z: 7 8.097 1.826 0.026 0.870 1.000 0.833 CA 1.287 7 residues pruned to eliminate duplicates Z: 11 11.917 1.902 0.775 0.474 0.800 0.700 CA 1.433 11 residues pruned to eliminate duplicates Z: 34 34.319 2.144 0.883 0.554 0.939 0.576 CA 1.494 34 residues pruned to eliminate duplicates Z: 7 2.288 1.528 0.421 0.170 0.667 0.167 CB 0.962 7 residues pruned to eliminate duplicates Z: 7 5.440 1.764 0.345 0.524 0.833 0.667 CB 1.097 7 residues pruned to eliminate duplicates Z: 30 15.379 1.961 0.717 0.423 0.828 0.517 CB 1.110 30 residues pruned to eliminate duplicates Z: 48 25.223 2.034 0.573 0.389 0.915 0.638 CA 1.415 48 residues pruned to eliminate duplicates Z: 9 14.924 1.888 0.832 0.708 0.875 0.875 CA 1.443 9 residues pruned to eliminate duplicates Z: 83 44.794 2.057 0.753 0.476 0.963 0.573 CA 1.458 83 residues pruned to eliminate duplicates Z: 9 2.628 1.351 0.621 0.180 0.625 0.250 CB 0.998 Z: 6 6.444 1.674 0.722 0.725 1.000 0.800 N 0.816 Z: 11 7.945 1.641 0.409 0.413 0.900 0.500 CB 1.323 12 residues pruned to eliminate duplicates Z: 13 12.164 1.801 0.656 0.486 0.917 0.500 CA 1.303 13 residues pruned to eliminate duplicates Z: 15 16.173 1.882 0.696 0.669 0.929 0.714 CB 1.248 19 residues pruned to eliminate duplicates Z: 9 7.404 1.736 0.340 0.436 0.875 0.750 CA 1.374 9 residues pruned to eliminate duplicates Z: 9 5.596 1.813 0.460 0.252 0.875 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 12 5.326 1.751 -0.022 0.539 0.818 0.455 CB 1.103 9 residues pruned to eliminate duplicates Z: 9 7.529 1.664 0.253 0.526 0.875 0.750 CA 1.423 Z: 20 7.834 1.606 0.295 0.365 0.737 0.579 CB 1.356 20 residues pruned to eliminate duplicates Z: 17 14.141 1.937 0.912 0.478 0.875 0.500 CB 1.115 17 residues pruned to eliminate duplicates Z: 6 2.030 1.347 -0.147 0.431 0.800 0.600 CA 1.062 Z: 7 10.779 1.979 0.666 0.620 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 12 5.298 1.574 0.401 0.381 0.727 0.455 CB 1.131 7 residues pruned to eliminate duplicates 6 1.884 1.594 0.666 0.285 0.800 0.400 CB 0.505 ? Z: 8 3.930 1.463 0.169 0.291 1.000 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 5.136 1.696 -0.329 0.777 1.000 0.857 C 1.335 7 residues pruned to eliminate duplicates Z: 39 27.896 1.981 0.792 0.522 0.921 0.763 CB 1.353 39 residues pruned to eliminate duplicates Z: 18 13.572 1.909 0.629 0.416 0.882 0.471 CA 1.310 18 residues pruned to eliminate duplicates 6 1.477 1.608 0.611 0.138 0.600 0.400 CB 0.666 ? Z: 9 6.208 1.606 0.563 0.386 1.000 0.500 CB 0.986 Z: 6 3.974 1.509 0.469 0.493 0.800 0.600 CB 1.010 Z: 6 5.480 1.698 0.075 0.822 0.800 0.400 CA 1.269 6 residues pruned to eliminate duplicates Z: 11 7.994 1.798 0.053 0.606 0.900 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 21 12.621 1.714 0.815 0.508 0.850 0.600 CB 1.059 8 residues pruned to eliminate duplicates Z: 8 5.301 1.512 0.733 0.477 0.857 0.429 CB 0.913 8 residues pruned to eliminate duplicates Z: 10 6.682 1.828 -0.201 0.681 1.000 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 7 10.025 1.673 0.499 0.853 1.000 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 27 23.269 1.926 0.862 0.509 0.923 0.769 CA 1.367 27 residues pruned to eliminate duplicates Z: 9 8.312 1.640 0.855 0.505 0.750 0.750 N 1.281 7 residues pruned to eliminate duplicates Z: 63 40.259 2.112 0.819 0.513 0.887 0.597 CB 1.482 63 residues pruned to eliminate duplicates Z: 6 7.027 1.415 0.949 0.753 0.800 0.800 CA 1.137 Z: 6 4.108 1.710 0.048 0.615 1.000 0.800 CB 0.919 Z: 47 21.650 2.063 0.523 0.440 0.891 0.500 CB 1.213 52 residues pruned to eliminate duplicates Z: 15 7.452 1.712 0.788 0.273 0.714 0.429 CB 1.179 15 residues pruned to eliminate duplicates Z: 12 7.489 1.837 0.753 0.533 0.727 0.545 CB 0.934 12 residues pruned to eliminate duplicates Z: 9 4.947 1.648 0.539 0.299 0.625 0.375 CA 1.381 9 residues pruned to eliminate duplicates Z: 27 17.152 1.962 0.605 0.492 0.885 0.538 CB 1.218 27 residues pruned to eliminate duplicates Z: 6 2.637 1.336 -0.199 0.585 1.000 0.800 C 1.015 Z: 13 12.431 1.764 0.493 0.617 0.917 0.583 CA 1.331 13 residues pruned to eliminate duplicates Z: 7 3.717 1.690 0.147 0.409 0.667 0.500 CB 1.291 Z: 28 22.555 2.075 0.658 0.447 1.000 0.556 CB 1.332 28 residues pruned to eliminate duplicates Z: 24 24.179 2.016 0.835 0.597 0.913 0.696 CB 1.361 24 residues pruned to eliminate duplicates Z: 12 7.322 1.883 0.029 0.341 0.909 0.545 CB 1.490 12 residues pruned to eliminate duplicates Z: 6 4.622 1.957 -0.320 0.717 0.800 0.600 C 1.595 Z: 6 5.610 1.669 0.568 0.766 0.800 0.800 CA 0.946 6 residues pruned to eliminate duplicates Z: 15 17.564 1.927 0.643 0.682 1.000 0.786 CA 1.254 15 residues pruned to eliminate duplicates Z: 7 7.314 1.864 0.352 0.710 0.833 0.833 CA 1.176 7 residues pruned to eliminate duplicates Z: 21 14.665 1.703 0.674 0.449 0.850 0.650 CB 1.427 21 residues pruned to eliminate duplicates Z: 8 7.784 1.633 0.874 0.499 0.857 0.429 N 1.123 8 residues pruned to eliminate duplicates Z: 9 6.572 1.668 0.255 0.510 0.875 0.625 CA 1.255 9 residues pruned to eliminate duplicates Z: 12 5.594 1.631 0.514 0.364 0.818 0.455 CB 0.966 12 residues pruned to eliminate duplicates Z: 11 9.824 1.888 0.682 0.398 0.800 0.600 CB 1.361 11 residues pruned to eliminate duplicates Z: 13 10.981 1.800 1.033 0.506 0.750 0.583 CA 1.148 13 residues pruned to eliminate duplicates Z: 18 19.736 1.989 0.869 0.537 0.882 0.647 CA 1.407 18 residues pruned to eliminate duplicates Z: 6 2.818 1.389 0.394 0.420 0.800 0.400 C 0.884 Z: 40 19.556 1.939 0.669 0.411 0.821 0.513 CB 1.295 40 residues pruned to eliminate duplicates Z: 21 22.359 1.932 0.722 0.586 1.000 0.850 CA 1.384 22 residues pruned to eliminate duplicates Z: 15 11.613 1.855 0.454 0.537 0.857 0.714 CB 1.295 15 residues pruned to eliminate duplicates Z: 6 2.528 1.263 -0.149 0.753 1.000 0.800 N 0.839 Z: 14 12.040 1.892 0.739 0.325 0.923 0.615 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 14.428 1.920 0.834 0.711 1.000 0.833 CB 1.381 9 residues pruned to eliminate duplicates Z: 17 15.967 1.961 0.826 0.423 0.875 0.438 CA 1.380 13 residues pruned to eliminate duplicates Z: 16 19.216 1.928 0.907 0.516 0.933 0.867 CB 1.423 16 residues pruned to eliminate duplicates Z: 18 5.125 1.519 0.083 0.464 0.882 0.647 CB 0.888 18 residues pruned to eliminate duplicates Z: 6 6.209 1.777 0.015 0.653 1.000 0.800 CA 1.334 6 residues pruned to eliminate duplicates Z: 70 46.209 2.137 0.826 0.509 0.928 0.623 CA 1.523 70 residues pruned to eliminate duplicates Z: 7 2.285 1.543 0.180 0.325 0.833 0.667 CB 0.746 Z: 6 2.213 1.591 0.505 0.135 0.600 0.400 CB 1.085 Z: 7 5.529 1.437 0.355 0.457 1.000 0.667 CB 1.210 Z: 8 2.845 1.394 -0.030 0.652 1.000 0.571 CB 0.690 Z: 39 22.491 2.055 0.628 0.432 0.895 0.500 CB 1.308 39 residues pruned to eliminate duplicates Z: 11 4.882 1.639 0.223 0.472 0.800 0.600 CB 0.990 11 residues pruned to eliminate duplicates Z: 9 2.149 1.509 0.178 0.455 0.625 0.500 CB 0.716 9 residues pruned to eliminate duplicates Z: 18 21.878 1.992 0.921 0.562 0.882 0.647 CA 1.480 18 residues pruned to eliminate duplicates Z: 11 5.981 1.596 0.375 0.528 0.700 0.500 N 1.198 Z: 12 5.350 1.637 -0.036 0.510 0.818 0.636 C 1.238 9 residues pruned to eliminate duplicates Z: 12 16.732 1.938 0.666 0.675 0.909 0.727 CA 1.463 14 residues pruned to eliminate duplicates Z: 7 2.271 1.080 0.684 0.588 0.833 0.667 CA 0.562 7 residues pruned to eliminate duplicates Z: 17 13.273 1.776 0.679 0.450 0.875 0.562 CA 1.338 17 residues pruned to eliminate duplicates Z: 7 2.938 1.485 0.370 0.380 0.833 0.333 N 0.804 Z: 6 7.514 1.496 0.721 0.598 1.000 0.800 CA 1.189 6 residues pruned to eliminate duplicates Z: 13 13.957 1.931 0.546 0.662 1.000 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 72 39.491 2.070 0.674 0.477 0.915 0.592 CA 1.513 72 residues pruned to eliminate duplicates Z: 14 16.443 1.970 0.969 0.607 0.846 0.615 CA 1.255 14 residues pruned to eliminate duplicates Z: 7 4.257 1.405 0.643 0.387 0.833 0.167 C 1.019 Z: 8 5.433 1.620 -0.049 0.691 0.857 0.571 C 1.306 Z: 41 29.750 2.110 0.642 0.504 0.850 0.625 CA 1.592 41 residues pruned to eliminate duplicates Z: 93 42.991 2.037 0.804 0.464 0.891 0.620 CB 1.419 93 residues pruned to eliminate duplicates Z: 13 7.762 1.716 0.496 0.510 0.833 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 41 26.999 1.978 0.807 0.502 0.900 0.650 CA 1.325 41 residues pruned to eliminate duplicates Z: 6 2.752 1.698 0.535 0.343 0.600 0.600 CA 0.933 6 residues pruned to eliminate duplicates Z: 19 14.383 1.876 0.738 0.448 0.833 0.556 CB 1.316 19 residues pruned to eliminate duplicates Z: 13 6.881 1.586 0.445 0.314 0.917 0.500 CB 1.162 13 residues pruned to eliminate duplicates Z: 16 20.320 1.951 0.672 0.638 0.867 0.600 CA 1.632 16 residues pruned to eliminate duplicates Z: 8 3.968 1.642 -0.030 0.359 1.000 0.286 CB 1.095 Z: 8 6.284 1.602 0.407 0.473 0.857 0.286 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 2.403 1.376 -0.059 0.219 0.875 0.500 CB 1.042 Z: 14 11.196 1.798 0.847 0.435 0.846 0.462 CB 1.182 14 residues pruned to eliminate duplicates Z: 24 18.334 1.904 0.657 0.508 0.870 0.652 CA 1.382 24 residues pruned to eliminate duplicates Z: 39 27.033 1.980 0.691 0.509 0.947 0.605 CB 1.370 39 residues pruned to eliminate duplicates Z: 9 7.281 1.661 0.412 0.591 1.000 0.625 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 4.368 1.572 0.368 0.485 0.857 0.571 CB 0.909 8 residues pruned to eliminate duplicates Z: 22 15.894 1.858 0.553 0.428 0.905 0.571 CB 1.432 22 residues pruned to eliminate duplicates Z: 41 30.361 1.999 0.714 0.497 0.925 0.675 CB 1.519 41 residues pruned to eliminate duplicates Z: 10 5.288 1.757 0.078 0.347 0.889 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 2.944 1.419 0.443 0.346 0.667 0.333 C 1.040 Z: 7 3.614 1.899 0.296 0.446 0.833 0.333 CB 0.761 Z: 9 6.295 1.642 0.628 0.462 0.875 0.500 CB 0.988 9 residues pruned to eliminate duplicates Z: 6 2.507 1.774 0.311 0.290 0.800 0.400 CB 0.763 Z: 7 4.150 1.365 0.280 0.474 1.000 0.667 CB 0.996 Z: 16 10.686 1.971 0.373 0.490 0.800 0.467 CB 1.287 16 residues pruned to eliminate duplicates Z: 7 3.249 1.678 0.223 0.434 0.667 0.333 O 1.037 Z: 7 2.101 1.737 -0.196 0.206 0.667 0.333 CB 1.306 Z: 11 12.426 1.980 0.597 0.580 0.900 0.900 CA 1.278 11 residues pruned to eliminate duplicates Z: 6 6.671 1.530 0.830 0.695 1.000 0.600 CA 0.891 6 residues pruned to eliminate duplicates Z: 8 7.747 2.057 0.536 0.547 0.714 0.571 CB 1.240 Z: 19 11.564 1.916 0.491 0.384 0.833 0.278 CA 1.295 19 residues pruned to eliminate duplicates Z: 12 8.810 1.831 0.590 0.323 0.818 0.455 CA 1.355 12 residues pruned to eliminate duplicates Z: 7 4.944 1.590 0.604 0.393 0.833 0.667 CA 1.063 7 residues pruned to eliminate duplicates Z: 23 17.595 1.924 0.625 0.497 0.955 0.591 CB 1.260 23 residues pruned to eliminate duplicates Z: 22 13.236 1.780 0.710 0.475 0.762 0.476 CB 1.277 22 residues pruned to eliminate duplicates Z: 18 10.378 1.846 0.621 0.336 0.824 0.647 CA 1.221 18 residues pruned to eliminate duplicates Z: 27 21.233 1.856 0.728 0.454 0.962 0.692 CA 1.416 27 residues pruned to eliminate duplicates Z: 6 5.594 1.715 0.480 0.577 1.000 0.600 CB 0.915 Z: 61 32.159 1.980 0.641 0.518 0.900 0.667 CA 1.395 61 residues pruned to eliminate duplicates Z: 6 2.205 1.569 0.051 0.263 0.800 0.400 CB 0.980 Z: 8 6.660 2.024 0.462 0.469 0.714 0.429 CA 1.229 8 residues pruned to eliminate duplicates Z: 7 2.158 1.242 0.048 0.329 0.833 0.500 CB 0.980 Z: 12 2.662 1.505 0.008 0.283 0.727 0.364 CB 0.929 9 residues pruned to eliminate duplicates Z: 28 22.159 2.023 0.605 0.434 1.000 0.593 CA 1.406 28 residues pruned to eliminate duplicates 7 1.737 1.229 0.534 0.248 0.500 0.500 CA 1.006 ? Z: 14 12.943 1.842 0.860 0.419 0.846 0.538 CA 1.348 14 residues pruned to eliminate duplicates Z: 7 2.380 1.273 0.264 0.383 0.833 0.500 CA 0.821 5 residues pruned to eliminate duplicates Z: 6 4.685 1.560 0.212 0.737 1.000 0.800 CB 0.896 6 residues pruned to eliminate duplicates Z: 20 14.995 2.000 0.694 0.487 0.737 0.474 CA 1.397 20 residues pruned to eliminate duplicates Z: 8 6.988 1.732 0.623 0.539 0.857 0.857 CA 1.055 8 residues pruned to eliminate duplicates Z: 8 4.711 1.696 -0.242 0.477 1.000 0.714 N 1.417 8 residues pruned to eliminate duplicates Z: 19 22.200 2.112 0.581 0.572 1.000 0.667 CA 1.462 19 residues pruned to eliminate duplicates Z: 59 37.333 2.036 0.728 0.544 0.948 0.672 CB 1.407 59 residues pruned to eliminate duplicates Z: 6 2.888 1.496 0.424 0.545 0.800 0.800 CB 0.726 Z: 6 5.928 1.736 -0.005 0.728 1.000 0.600 CA 1.250 4 residues pruned to eliminate duplicates Z: 11 9.217 1.761 0.408 0.399 1.000 0.600 CA 1.307 11 residues pruned to eliminate duplicates Z: 7 9.026 1.605 1.215 0.524 0.833 0.833 N 1.214 7 residues pruned to eliminate duplicates Z: 10 5.118 1.618 -0.156 0.707 0.889 0.556 C 1.164 10 residues pruned to eliminate duplicates Z: 16 19.420 1.951 0.729 0.619 1.000 0.600 CA 1.329 16 residues pruned to eliminate duplicates Z: 22 23.338 2.073 0.570 0.559 0.952 0.762 CA 1.552 22 residues pruned to eliminate duplicates Z: 10 3.566 1.574 0.231 0.340 0.778 0.556 CB 0.939 10 residues pruned to eliminate duplicates Z: 7 6.635 1.596 0.805 0.624 0.833 0.833 CA 1.003 6 residues pruned to eliminate duplicates Z: 6 3.760 1.552 -0.289 0.787 1.000 0.800 CA 1.184 Z: 6 4.585 1.848 0.202 0.586 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 6.318 1.834 0.132 0.606 1.000 0.600 CA 1.230 6 residues pruned to eliminate duplicates 8 1.801 1.433 0.282 0.384 0.571 0.429 N 0.733 ? Z: 6 5.618 1.577 0.382 0.636 0.800 0.800 CB 1.268 12 residues pruned to eliminate duplicates Z: 23 17.133 1.878 0.706 0.482 0.909 0.545 CB 1.277 25 residues pruned to eliminate duplicates Z: 9 4.573 1.288 0.617 0.322 0.875 0.375 CB 1.080 Using tripeptides from previous cycle as seeds Z: 38 14.786 1.759 0.514 0.420 0.838 0.568 CB 1.184 38 residues pruned to eliminate duplicates Z: 21 13.468 1.862 0.702 0.455 0.900 0.650 CB 1.106 21 residues pruned to eliminate duplicates Z: 6 12.556 1.944 0.790 0.862 1.000 1.000 CA 1.185 6 residues pruned to eliminate duplicates Z: 20 16.192 1.873 0.664 0.482 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 6 13.685 1.908 0.938 0.867 1.000 0.800 CA 1.211 6 residues pruned to eliminate duplicates Z: 18 12.401 1.865 0.588 0.428 0.882 0.588 CA 1.240 18 residues pruned to eliminate duplicates Z: 15 13.543 1.949 0.783 0.405 0.929 0.571 CB 1.239 15 residues pruned to eliminate duplicates Z: 21 15.817 1.872 0.669 0.478 0.900 0.650 CB 1.286 21 residues pruned to eliminate duplicates Z: 33 16.970 1.811 0.545 0.428 0.875 0.594 CB 1.320 33 residues pruned to eliminate duplicates Z: 21 13.376 1.824 0.552 0.430 0.900 0.650 CA 1.263 21 residues pruned to eliminate duplicates Z: 17 13.788 1.855 0.615 0.519 0.938 0.562 CA 1.204 17 residues pruned to eliminate duplicates Z: 21 11.576 1.838 0.606 0.436 0.850 0.550 CB 1.103 21 residues pruned to eliminate duplicates Z: 17 16.034 1.877 0.599 0.489 0.938 0.562 CA 1.440 17 residues pruned to eliminate duplicates Z: 30 11.819 1.796 0.431 0.327 0.828 0.448 CB 1.247 112 residues pruned to eliminate duplicates Z: 18 14.237 1.950 0.542 0.427 0.941 0.529 CA 1.316 18 residues pruned to eliminate duplicates Z: 8 6.628 1.950 0.207 0.473 0.857 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 23 30.620 2.124 0.963 0.597 0.955 0.682 CA 1.495 23 residues pruned to eliminate duplicates Z: 7 10.625 1.844 0.986 0.510 0.833 0.500 C 1.407 7 residues pruned to eliminate duplicates Z: 8 11.625 1.883 0.626 0.667 0.857 0.571 CA 1.435 8 residues pruned to eliminate duplicates Z: 12 10.711 1.884 0.408 0.541 0.818 0.545 CA 1.429 12 residues pruned to eliminate duplicates Z: 21 20.246 1.961 0.712 0.541 0.900 0.600 CA 1.440 70 residues pruned to eliminate duplicates Z: 6 4.616 1.476 0.389 0.451 1.000 0.600 CA 1.058 6 residues pruned to eliminate duplicates Z: 15 16.066 1.950 0.695 0.512 0.929 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 14 20.258 2.000 0.854 0.627 0.923 0.615 CB 1.457 14 residues pruned to eliminate duplicates Z: 22 15.265 1.907 0.528 0.510 0.905 0.571 CB 1.252 35 residues pruned to eliminate duplicates Z: 14 17.480 1.974 0.720 0.637 0.923 0.462 CB 1.361 14 residues pruned to eliminate duplicates Z: 16 16.133 1.850 0.614 0.626 1.000 0.600 CB 1.239 16 residues pruned to eliminate duplicates Z: 15 17.042 1.937 0.809 0.675 0.857 0.500 CB 1.291 15 residues pruned to eliminate duplicates Z: 31 9.784 1.716 0.483 0.405 0.767 0.467 CB 1.012 31 residues pruned to eliminate duplicates Z: 22 10.812 1.810 0.438 0.469 0.810 0.381 CB 1.155 22 residues pruned to eliminate duplicates Z: 21 11.364 1.774 0.654 0.459 0.850 0.400 CB 1.062 21 residues pruned to eliminate duplicates Z: 60 31.381 2.018 0.721 0.417 0.915 0.593 CB 1.402 66 residues pruned to eliminate duplicates Z: 19 10.347 1.768 0.713 0.433 0.833 0.500 CB 1.036 19 residues pruned to eliminate duplicates Z: 14 6.570 1.721 0.467 0.480 1.000 0.615 CB 0.736 14 residues pruned to eliminate duplicates Z: 6 2.061 1.687 0.226 0.209 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 82 42.679 2.078 0.770 0.492 0.877 0.605 CA 1.483 82 residues pruned to eliminate duplicates Z: 9 6.974 1.754 0.545 0.442 0.875 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 31 12.768 1.672 0.828 0.392 0.833 0.600 CB 1.026 31 residues pruned to eliminate duplicates Z: 14 7.250 1.834 0.780 0.394 0.846 0.308 CB 0.815 14 residues pruned to eliminate duplicates Z: 86 42.450 2.060 0.704 0.466 0.941 0.518 CB 1.443 86 residues pruned to eliminate duplicates Z: 71 44.192 2.158 0.829 0.484 0.900 0.571 CA 1.511 71 residues pruned to eliminate duplicates Z: 79 47.003 2.101 0.830 0.504 0.923 0.615 CA 1.494 79 residues pruned to eliminate duplicates Z: 61 44.681 2.155 0.848 0.540 0.917 0.617 CA 1.519 61 residues pruned to eliminate duplicates Z: 79 43.440 2.113 0.769 0.482 0.910 0.577 CA 1.473 79 residues pruned to eliminate duplicates Z: 78 45.517 2.118 0.813 0.498 0.909 0.610 CA 1.488 78 residues pruned to eliminate duplicates Z: 30 25.932 2.100 0.895 0.483 0.897 0.517 CA 1.373 30 residues pruned to eliminate duplicates Z: 70 46.158 2.143 0.843 0.499 0.942 0.652 CA 1.495 70 residues pruned to eliminate duplicates Z: 73 48.297 2.133 0.840 0.503 0.958 0.528 CA 1.508 73 residues pruned to eliminate duplicates Z: 61 38.737 2.124 0.804 0.495 0.883 0.583 CA 1.484 61 residues pruned to eliminate duplicates Z: 106 49.256 2.112 0.762 0.450 0.924 0.552 CA 1.472 106 residues pruned to eliminate duplicates Z: 76 44.965 2.115 0.842 0.500 0.907 0.600 CA 1.469 76 residues pruned to eliminate duplicates Z: 45 35.571 2.213 0.741 0.542 0.886 0.659 CA 1.506 45 residues pruned to eliminate duplicates Z: 73 45.781 2.142 0.777 0.496 0.944 0.583 CA 1.507 73 residues pruned to eliminate duplicates Z: 59 39.010 2.149 0.743 0.516 0.914 0.603 CA 1.472 59 residues pruned to eliminate duplicates Z: 43 27.536 2.082 0.755 0.492 0.857 0.548 CA 1.367 43 residues pruned to eliminate duplicates Z: 61 46.274 2.169 0.887 0.533 0.917 0.650 CA 1.542 61 residues pruned to eliminate duplicates Z: 60 41.187 2.143 0.788 0.500 0.915 0.559 CA 1.530 60 residues pruned to eliminate duplicates Z: 74 42.044 2.130 0.748 0.499 0.890 0.589 CA 1.485 74 residues pruned to eliminate duplicates Z: 63 40.371 2.122 0.786 0.503 0.887 0.581 CA 1.521 63 residues pruned to eliminate duplicates Z: 73 44.802 2.148 0.765 0.484 0.917 0.597 CA 1.544 73 residues pruned to eliminate duplicates Z: 37 25.276 2.107 0.587 0.492 0.917 0.500 CA 1.385 37 residues pruned to eliminate duplicates Z: 102 44.190 2.106 0.808 0.423 0.861 0.545 CB 1.452 102 residues pruned to eliminate duplicates Z: 69 46.700 2.166 0.846 0.487 0.941 0.603 CA 1.524 69 residues pruned to eliminate duplicates Z: 59 41.184 2.162 0.818 0.498 0.897 0.638 CA 1.538 59 residues pruned to eliminate duplicates Z: 50 39.404 2.177 0.705 0.486 0.959 0.592 CA 1.603 50 residues pruned to eliminate duplicates Z: 65 37.135 2.069 0.812 0.436 0.891 0.625 CA 1.484 65 residues pruned to eliminate duplicates Z: 71 46.069 2.136 0.867 0.492 0.914 0.586 CA 1.522 71 residues pruned to eliminate duplicates Z: 79 42.233 2.094 0.701 0.472 0.936 0.526 CA 1.475 79 residues pruned to eliminate duplicates Z: 69 44.125 2.152 0.808 0.495 0.912 0.632 CA 1.517 69 residues pruned to eliminate duplicates Z: 38 36.724 2.208 0.744 0.534 0.919 0.649 CA 1.650 38 residues pruned to eliminate duplicates Z: 39 28.350 2.118 0.697 0.476 0.921 0.500 CA 1.424 39 residues pruned to eliminate duplicates Z: 82 45.470 2.094 0.741 0.490 0.938 0.580 CA 1.491 82 residues pruned to eliminate duplicates Z: 64 47.930 2.140 0.835 0.511 0.968 0.619 CA 1.570 64 residues pruned to eliminate duplicates Z: 58 44.498 2.193 0.813 0.517 0.947 0.614 CA 1.538 58 residues pruned to eliminate duplicates Z: 57 40.284 2.167 0.823 0.490 0.911 0.607 CA 1.511 57 residues pruned to eliminate duplicates Z: 38 32.321 2.077 0.783 0.453 1.000 0.595 CA 1.506 38 residues pruned to eliminate duplicates Z: 69 38.426 2.077 0.751 0.466 0.912 0.529 CA 1.454 69 residues pruned to eliminate duplicates Z: 72 43.651 2.112 0.793 0.455 0.958 0.620 CA 1.495 72 residues pruned to eliminate duplicates Z: 32 27.511 2.023 0.906 0.463 0.871 0.581 CB 1.527 32 residues pruned to eliminate duplicates Z: 52 39.697 2.161 0.864 0.519 0.882 0.608 CA 1.536 52 residues pruned to eliminate duplicates Z: 52 36.600 2.109 0.734 0.440 0.941 0.588 CA 1.584 52 residues pruned to eliminate duplicates Z: 54 33.091 1.985 0.839 0.434 0.962 0.585 CB 1.386 54 residues pruned to eliminate duplicates Z: 40 32.147 2.080 0.777 0.428 0.923 0.538 CB 1.625 40 residues pruned to eliminate duplicates Z: 58 41.022 2.140 0.825 0.492 0.912 0.526 CA 1.537 58 residues pruned to eliminate duplicates Z: 81 41.074 2.101 0.794 0.454 0.863 0.488 CA 1.481 81 residues pruned to eliminate duplicates Z: 65 42.480 2.095 0.785 0.489 0.938 0.594 CA 1.531 65 residues pruned to eliminate duplicates Z: 38 37.978 2.093 0.954 0.476 1.000 0.757 CA 1.565 38 residues pruned to eliminate duplicates Z: 50 36.376 2.163 0.679 0.457 0.939 0.510 CA 1.593 50 residues pruned to eliminate duplicates Z: 26 30.066 2.073 1.003 0.494 0.920 0.720 CA 1.584 26 residues pruned to eliminate duplicates Z: 39 33.700 2.145 0.734 0.483 0.921 0.579 CB 1.622 39 residues pruned to eliminate duplicates Z: 67 44.034 2.123 0.812 0.525 0.939 0.652 CB 1.464 67 residues pruned to eliminate duplicates Z: 76 46.851 2.116 0.830 0.488 0.933 0.560 CA 1.515 76 residues pruned to eliminate duplicates Z: 57 41.553 2.172 0.880 0.514 0.893 0.589 CA 1.503 57 residues pruned to eliminate duplicates Z: 66 41.543 2.072 0.854 0.489 0.938 0.585 CB 1.445 66 residues pruned to eliminate duplicates Z: 37 34.640 2.101 0.804 0.497 0.972 0.694 CA 1.572 37 residues pruned to eliminate duplicates Z: 36 25.507 2.029 0.731 0.438 0.857 0.543 CA 1.526 36 residues pruned to eliminate duplicates Z: 63 45.991 2.136 0.776 0.507 0.984 0.597 CA 1.554 63 residues pruned to eliminate duplicates Z: 51 39.765 2.155 0.779 0.492 0.940 0.620 CA 1.573 51 residues pruned to eliminate duplicates Z: 65 38.450 2.091 0.720 0.436 0.938 0.547 CA 1.523 65 residues pruned to eliminate duplicates Z: 108 54.801 2.123 0.869 0.467 0.935 0.561 CA 1.477 108 residues pruned to eliminate duplicates Z: 54 37.557 2.116 0.839 0.461 0.906 0.623 CA 1.524 54 residues pruned to eliminate duplicates Z: 64 39.274 2.081 0.836 0.445 0.905 0.524 CA 1.514 64 residues pruned to eliminate duplicates Z: 54 33.306 2.100 0.716 0.450 0.868 0.585 CA 1.541 54 residues pruned to eliminate duplicates Z: 13 11.391 1.984 0.497 0.411 1.000 0.667 CA 1.216 13 residues pruned to eliminate duplicates Z: 44 32.937 2.065 0.716 0.459 0.930 0.628 CA 1.589 44 residues pruned to eliminate duplicates Z: 52 38.947 2.138 0.719 0.490 0.941 0.647 CA 1.592 52 residues pruned to eliminate duplicates Z: 13 9.652 1.989 0.497 0.328 0.833 0.333 CA 1.355 13 residues pruned to eliminate duplicates Z: 11 10.484 1.995 0.571 0.389 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 42 23.781 2.035 0.792 0.376 0.878 0.488 CA 1.324 42 residues pruned to eliminate duplicates Z: 12 12.431 2.008 0.792 0.376 0.818 0.545 CA 1.453 12 residues pruned to eliminate duplicates Z: 46 27.271 2.072 0.638 0.400 0.911 0.444 CA 1.461 46 residues pruned to eliminate duplicates Z: 48 28.927 2.038 0.673 0.410 0.957 0.553 CA 1.421 48 residues pruned to eliminate duplicates Z: 31 20.848 2.072 0.629 0.458 0.867 0.533 CA 1.359 31 residues pruned to eliminate duplicates Z: 83 41.704 2.118 0.739 0.436 0.915 0.610 CA 1.460 83 residues pruned to eliminate duplicates Z: 34 19.982 2.029 0.725 0.406 0.818 0.606 CA 1.341 34 residues pruned to eliminate duplicates Z: 36 28.302 2.098 0.824 0.490 0.914 0.657 CA 1.382 36 residues pruned to eliminate duplicates Z: 36 25.839 2.087 0.782 0.450 0.886 0.629 CA 1.396 36 residues pruned to eliminate duplicates Z: 33 20.378 2.104 0.776 0.349 0.875 0.594 CA 1.298 33 residues pruned to eliminate duplicates Z: 53 26.248 2.027 0.706 0.398 0.885 0.596 CB 1.325 53 residues pruned to eliminate duplicates Z: 23 17.414 2.135 0.776 0.357 0.909 0.591 CA 1.257 23 residues pruned to eliminate duplicates Z: 37 26.804 2.097 0.653 0.423 0.972 0.528 CA 1.437 37 residues pruned to eliminate duplicates Z: 37 23.234 2.009 0.724 0.443 0.861 0.556 CA 1.377 38 residues pruned to eliminate duplicates Z: 9 7.683 1.900 0.563 0.350 0.875 0.250 CA 1.230 9 residues pruned to eliminate duplicates Z: 36 23.712 2.080 0.774 0.427 0.857 0.571 CA 1.368 36 residues pruned to eliminate duplicates Z: 21 16.180 2.124 0.745 0.372 0.900 0.650 CA 1.243 21 residues pruned to eliminate duplicates Z: 29 16.812 2.032 0.677 0.324 0.893 0.536 CA 1.267 29 residues pruned to eliminate duplicates Z: 38 23.056 2.039 0.658 0.438 0.919 0.595 CA 1.300 38 residues pruned to eliminate duplicates Z: 35 23.678 2.117 0.776 0.413 0.912 0.529 CA 1.297 35 residues pruned to eliminate duplicates Z: 38 27.179 2.076 0.779 0.449 0.919 0.730 CA 1.387 38 residues pruned to eliminate duplicates Z: 38 27.518 2.124 0.755 0.458 0.919 0.486 CA 1.379 38 residues pruned to eliminate duplicates Z: 46 23.811 2.035 0.580 0.358 0.933 0.489 CA 1.379 46 residues pruned to eliminate duplicates Z: 14 18.282 1.999 0.973 0.509 0.923 0.462 CA 1.380 14 residues pruned to eliminate duplicates Z: 10 8.669 1.979 0.784 0.416 0.778 0.444 CA 1.150 10 residues pruned to eliminate duplicates Z: 19 14.960 1.932 0.683 0.401 0.889 0.389 CA 1.354 19 residues pruned to eliminate duplicates Z: 14 17.386 2.023 1.069 0.480 0.846 0.462 CA 1.389 14 residues pruned to eliminate duplicates Z: 37 25.445 2.071 0.845 0.399 0.917 0.611 CA 1.347 37 residues pruned to eliminate duplicates Z: 98 41.893 2.033 0.777 0.422 0.876 0.536 CA 1.457 98 residues pruned to eliminate duplicates Z: 28 23.079 2.091 0.730 0.404 0.963 0.593 CA 1.410 28 residues pruned to eliminate duplicates Z: 49 29.175 2.049 0.679 0.410 0.917 0.562 CA 1.468 49 residues pruned to eliminate duplicates Z: 14 8.773 1.698 0.794 0.398 0.769 0.615 CB 1.156 14 residues pruned to eliminate duplicates Z: 8 8.139 1.755 0.957 0.559 0.714 0.714 CA 1.184 8 residues pruned to eliminate duplicates Z: 14 8.143 1.673 0.612 0.456 0.769 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 51 22.963 1.947 0.633 0.398 0.880 0.500 CA 1.293 51 residues pruned to eliminate duplicates Z: 15 8.643 1.647 0.701 0.395 0.786 0.429 CB 1.172 15 residues pruned to eliminate duplicates Z: 144 50.593 2.036 0.780 0.449 0.888 0.580 CB 1.385 144 residues pruned to eliminate duplicates Z: 51 29.740 1.976 0.946 0.402 0.900 0.620 CB 1.347 52 residues pruned to eliminate duplicates Z: 7 3.632 1.470 0.890 0.417 0.833 0.500 C 0.698 7 residues pruned to eliminate duplicates Z: 12 11.019 1.936 0.699 0.435 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 9.626 1.986 0.881 0.379 0.769 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 15 8.242 1.960 0.866 0.345 0.714 0.429 CB 0.998 15 residues pruned to eliminate duplicates Z: 9 15.600 2.062 1.187 0.561 1.000 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 12 12.914 1.930 0.896 0.491 0.909 0.727 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 4.021 1.746 0.118 0.676 0.800 0.600 CA 0.979 6 residues pruned to eliminate duplicates Z: 19 9.578 1.776 0.645 0.334 0.778 0.500 CB 1.191 19 residues pruned to eliminate duplicates Z: 19 16.792 1.832 0.680 0.458 0.944 0.611 CB 1.422 19 residues pruned to eliminate duplicates Z: 21 17.213 1.856 0.602 0.399 0.900 0.550 CB 1.599 21 residues pruned to eliminate duplicates Z: 16 15.142 1.906 0.744 0.390 0.867 0.533 CB 1.524 16 residues pruned to eliminate duplicates Z: 38 29.916 2.056 0.703 0.523 0.919 0.595 CA 1.494 38 residues pruned to eliminate duplicates Z: 15 15.115 1.992 0.526 0.491 0.929 0.714 CB 1.444 15 residues pruned to eliminate duplicates Z: 44 31.975 2.037 0.637 0.503 0.953 0.651 CA 1.528 46 residues pruned to eliminate duplicates Z: 6 8.075 1.689 0.691 0.392 1.000 0.800 N 1.417 6 residues pruned to eliminate duplicates Z: 22 17.622 1.890 0.934 0.487 0.905 0.571 CB 1.178 26 residues pruned to eliminate duplicates Z: 6 5.500 1.639 0.403 0.335 1.000 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 27 14.193 1.848 0.507 0.435 0.885 0.538 CB 1.209 21 residues pruned to eliminate duplicates Z: 6 4.808 1.451 0.508 0.604 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 40 27.958 2.031 0.694 0.503 0.897 0.564 CB 1.445 40 residues pruned to eliminate duplicates Z: 26 28.631 2.046 0.907 0.542 0.920 0.560 CB 1.532 26 residues pruned to eliminate duplicates Z: 40 39.730 2.059 0.897 0.583 0.949 0.667 CA 1.585 40 residues pruned to eliminate duplicates Z: 25 29.777 2.130 0.870 0.520 0.958 0.583 CB 1.561 25 residues pruned to eliminate duplicates Z: 24 27.659 2.133 0.984 0.514 0.870 0.652 CB 1.546 24 residues pruned to eliminate duplicates Z: 25 30.963 2.180 1.015 0.575 0.875 0.583 CB 1.530 25 residues pruned to eliminate duplicates Z: 37 40.180 2.120 0.881 0.601 0.972 0.722 CB 1.568 45 residues pruned to eliminate duplicates Z: 7 4.774 1.577 0.554 0.484 1.000 0.833 CA 0.808 7 residues pruned to eliminate duplicates Z: 27 30.273 2.124 0.712 0.578 0.923 0.615 CA 1.641 27 residues pruned to eliminate duplicates Z: 26 29.331 2.061 0.880 0.580 0.920 0.560 CB 1.524 26 residues pruned to eliminate duplicates Z: 38 33.148 2.070 0.744 0.570 0.919 0.595 CB 1.535 38 residues pruned to eliminate duplicates Z: 25 23.131 2.036 0.744 0.473 0.958 0.708 CA 1.427 25 residues pruned to eliminate duplicates Z: 26 28.101 2.100 0.852 0.561 0.920 0.640 CB 1.480 26 residues pruned to eliminate duplicates Z: 16 19.966 2.091 0.950 0.504 0.867 0.667 CA 1.453 16 residues pruned to eliminate duplicates Z: 25 34.298 2.139 0.921 0.675 0.917 0.750 CA 1.581 25 residues pruned to eliminate duplicates Z: 14 22.861 2.085 0.878 0.655 0.923 0.692 CA 1.519 14 residues pruned to eliminate duplicates Z: 24 27.272 2.097 1.129 0.541 0.826 0.652 CB 1.481 24 residues pruned to eliminate duplicates Z: 24 35.740 2.148 1.044 0.661 0.957 0.739 CA 1.528 24 residues pruned to eliminate duplicates Z: 29 31.655 2.028 0.994 0.652 0.893 0.571 CB 1.438 29 residues pruned to eliminate duplicates Z: 25 33.437 2.158 0.978 0.627 0.917 0.708 CA 1.547 25 residues pruned to eliminate duplicates Z: 27 34.233 2.109 1.000 0.633 0.885 0.692 CB 1.588 27 residues pruned to eliminate duplicates Z: 6 7.073 1.852 0.396 0.537 1.000 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 8 8.929 1.969 0.832 0.471 0.714 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 32 27.536 2.031 0.679 0.543 0.903 0.645 CA 1.540 32 residues pruned to eliminate duplicates Z: 24 22.596 2.004 0.661 0.518 0.913 0.696 CA 1.523 24 residues pruned to eliminate duplicates Z: 30 20.806 1.882 0.780 0.458 0.828 0.552 CA 1.455 30 residues pruned to eliminate duplicates Z: 22 18.697 1.959 0.825 0.513 0.810 0.619 CA 1.391 22 residues pruned to eliminate duplicates Z: 22 18.030 1.893 0.571 0.498 0.905 0.571 CA 1.466 22 residues pruned to eliminate duplicates Z: 17 19.692 2.047 0.555 0.571 0.938 0.562 CA 1.540 17 residues pruned to eliminate duplicates Z: 19 22.208 2.026 0.747 0.566 0.889 0.611 CA 1.561 19 residues pruned to eliminate duplicates Z: 35 24.227 1.957 0.646 0.494 0.912 0.618 CB 1.424 35 residues pruned to eliminate duplicates Z: 27 23.286 1.913 0.732 0.537 0.885 0.538 CA 1.502 27 residues pruned to eliminate duplicates Z: 27 24.497 1.926 0.734 0.483 0.962 0.577 CB 1.521 27 residues pruned to eliminate duplicates Z: 19 22.101 2.006 0.771 0.586 0.889 0.722 CA 1.519 19 residues pruned to eliminate duplicates Z: 19 24.242 1.990 0.944 0.600 0.889 0.722 CA 1.511 19 residues pruned to eliminate duplicates Z: 19 22.135 2.057 0.711 0.577 0.889 0.722 CA 1.548 19 residues pruned to eliminate duplicates Z: 20 19.663 1.990 0.585 0.516 0.895 0.632 CA 1.573 20 residues pruned to eliminate duplicates Z: 13 9.135 1.842 0.458 0.414 0.833 0.500 CA 1.289 12 residues pruned to eliminate duplicates Z: 8 4.469 1.714 0.237 0.404 0.857 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 16 9.425 1.883 0.495 0.424 0.800 0.467 CA 1.170 16 residues pruned to eliminate duplicates Z: 19 27.354 2.080 0.826 0.589 1.000 0.722 CA 1.559 19 residues pruned to eliminate duplicates Z: 11 12.552 1.812 0.767 0.654 0.900 0.600 CA 1.194 12 residues pruned to eliminate duplicates Z: 6 6.309 1.562 0.845 0.465 1.000 0.800 CA 1.015 6 residues pruned to eliminate duplicates Z: 27 21.206 1.900 0.812 0.511 0.885 0.654 CB 1.351 27 residues pruned to eliminate duplicates Z: 13 10.534 1.715 1.148 0.500 0.750 0.500 CA 1.100 13 residues pruned to eliminate duplicates Z: 9 9.945 1.964 0.508 0.574 1.000 0.625 CA 1.105 9 residues pruned to eliminate duplicates Z: 7 8.826 2.039 0.731 0.564 1.000 0.833 CA 0.960 Z: 6 4.881 1.512 1.338 0.271 0.800 0.400 CA 1.001 6 residues pruned to eliminate duplicates Z: 9 7.297 1.920 0.499 0.429 0.875 0.625 CA 1.103 7 residues pruned to eliminate duplicates Z: 6 3.794 1.323 0.739 0.372 1.000 0.800 CA 0.845 6 residues pruned to eliminate duplicates Z: 16 13.395 1.909 0.823 0.551 0.800 0.533 CA 1.182 16 residues pruned to eliminate duplicates Z: 41 34.574 2.059 0.900 0.542 0.925 0.550 CB 1.449 41 residues pruned to eliminate duplicates Z: 33 20.836 1.903 0.675 0.489 0.844 0.500 CA 1.385 33 residues pruned to eliminate duplicates Z: 14 16.108 2.052 0.905 0.585 0.846 0.692 CA 1.245 14 residues pruned to eliminate duplicates Z: 19 11.486 1.832 0.542 0.483 0.778 0.556 CA 1.254 19 residues pruned to eliminate duplicates Z: 17 15.285 1.841 0.515 0.527 1.000 0.688 CA 1.334 17 residues pruned to eliminate duplicates Z: 16 13.782 1.993 0.730 0.532 0.800 0.533 CA 1.250 16 residues pruned to eliminate duplicates Z: 14 16.370 1.937 0.877 0.639 0.923 0.769 CA 1.188 14 residues pruned to eliminate duplicates Z: 14 13.162 1.872 0.820 0.559 0.846 0.692 CA 1.196 14 residues pruned to eliminate duplicates Z: 13 15.342 1.998 0.787 0.586 0.917 0.750 CA 1.246 13 residues pruned to eliminate duplicates Z: 14 15.615 1.907 0.956 0.496 0.923 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 11 12.023 1.859 1.267 0.657 0.700 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 11 12.550 1.906 1.170 0.524 0.800 0.800 CA 1.172 11 residues pruned to eliminate duplicates Z: 8 16.219 2.025 1.153 0.709 0.857 0.714 CA 1.357 8 residues pruned to eliminate duplicates Z: 12 15.763 2.019 0.888 0.571 0.909 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 15 14.521 1.989 0.747 0.453 0.857 0.643 CB 1.367 15 residues pruned to eliminate duplicates Z: 10 11.890 1.990 0.829 0.585 0.778 0.556 CA 1.291 10 residues pruned to eliminate duplicates Z: 15 13.899 1.908 0.781 0.508 0.929 0.429 CB 1.168 15 residues pruned to eliminate duplicates Z: 8 7.240 1.886 0.544 0.349 0.857 0.286 CA 1.291 8 residues pruned to eliminate duplicates Z: 11 6.845 1.670 0.456 0.486 0.800 0.300 CB 1.129 11 residues pruned to eliminate duplicates Z: 20 20.745 2.117 1.040 0.487 0.895 0.632 CA 1.249 20 residues pruned to eliminate duplicates Z: 64 35.147 2.057 0.731 0.511 0.889 0.603 CB 1.384 64 residues pruned to eliminate duplicates Z: 61 36.208 2.022 0.823 0.492 0.917 0.617 CB 1.394 61 residues pruned to eliminate duplicates Z: 66 36.417 2.001 0.884 0.519 0.877 0.646 CB 1.341 66 residues pruned to eliminate duplicates Z: 20 16.492 1.959 0.602 0.492 0.842 0.632 CB 1.443 20 residues pruned to eliminate duplicates Z: 55 33.160 1.998 0.648 0.531 0.944 0.667 CB 1.408 55 residues pruned to eliminate duplicates Z: 104 43.769 2.030 0.698 0.491 0.883 0.631 CB 1.428 104 residues pruned to eliminate duplicates Z: 62 34.258 2.014 0.797 0.510 0.885 0.623 CB 1.356 62 residues pruned to eliminate duplicates Z: 61 35.003 2.015 0.756 0.523 0.900 0.683 CB 1.387 61 residues pruned to eliminate duplicates Z: 37 25.362 2.067 0.676 0.538 0.889 0.556 CB 1.322 37 residues pruned to eliminate duplicates Z: 22 18.001 2.020 0.700 0.508 0.857 0.524 CB 1.324 22 residues pruned to eliminate duplicates Z: 52 33.127 2.025 0.731 0.531 0.941 0.647 CB 1.364 52 residues pruned to eliminate duplicates Z: 61 35.870 2.025 0.745 0.523 0.933 0.700 CB 1.372 61 residues pruned to eliminate duplicates Z: 70 35.218 1.971 0.779 0.466 0.928 0.536 CB 1.350 70 residues pruned to eliminate duplicates Z: 52 27.642 1.979 0.722 0.492 0.882 0.588 CB 1.297 52 residues pruned to eliminate duplicates Z: 57 37.397 2.057 0.790 0.539 0.929 0.714 CB 1.407 57 residues pruned to eliminate duplicates Z: 61 32.062 2.026 0.716 0.506 0.883 0.683 CB 1.340 61 residues pruned to eliminate duplicates Z: 39 25.912 2.026 0.686 0.530 0.921 0.526 CB 1.298 39 residues pruned to eliminate duplicates Z: 46 30.945 2.032 0.810 0.533 0.933 0.644 CB 1.301 46 residues pruned to eliminate duplicates Z: 61 32.592 1.996 0.809 0.498 0.867 0.650 CB 1.347 61 residues pruned to eliminate duplicates Z: 16 13.084 1.926 0.550 0.485 0.867 0.667 CB 1.326 16 residues pruned to eliminate duplicates Z: 61 34.908 2.041 0.687 0.502 0.933 0.617 CB 1.400 61 residues pruned to eliminate duplicates Z: 71 34.394 1.956 0.736 0.494 0.957 0.586 CB 1.272 71 residues pruned to eliminate duplicates Z: 59 35.594 2.032 0.760 0.504 0.931 0.621 CB 1.397 59 residues pruned to eliminate duplicates Z: 59 37.366 2.036 0.769 0.544 0.931 0.707 CA 1.402 59 residues pruned to eliminate duplicates Z: 39 29.677 1.992 0.757 0.519 0.974 0.711 CB 1.386 39 residues pruned to eliminate duplicates Z: 65 38.905 2.026 0.851 0.544 0.953 0.672 CB 1.303 65 residues pruned to eliminate duplicates Z: 39 29.579 2.005 0.719 0.508 0.974 0.711 CA 1.418 39 residues pruned to eliminate duplicates Z: 58 33.464 2.031 0.766 0.497 0.930 0.649 CB 1.333 58 residues pruned to eliminate duplicates Z: 39 29.595 2.000 0.791 0.518 0.974 0.684 CB 1.352 39 residues pruned to eliminate duplicates Z: 54 32.833 1.988 0.715 0.539 0.943 0.679 CB 1.349 54 residues pruned to eliminate duplicates Z: 52 36.315 2.019 0.755 0.560 0.941 0.647 CB 1.439 52 residues pruned to eliminate duplicates Z: 26 20.537 1.966 0.796 0.531 0.880 0.720 CA 1.282 26 residues pruned to eliminate duplicates Z: 39 29.679 2.015 0.771 0.543 0.947 0.711 CA 1.366 39 residues pruned to eliminate duplicates Z: 34 25.393 1.930 0.811 0.555 0.939 0.727 CB 1.277 34 residues pruned to eliminate duplicates Z: 27 20.614 1.926 0.695 0.475 0.962 0.731 CA 1.320 27 residues pruned to eliminate duplicates Z: 34 25.487 1.938 0.792 0.453 0.939 0.667 CB 1.427 34 residues pruned to eliminate duplicates Z: 26 23.663 1.991 0.903 0.536 0.920 0.800 CA 1.311 26 residues pruned to eliminate duplicates Z: 24 28.207 2.032 0.914 0.606 1.000 0.783 CA 1.367 24 residues pruned to eliminate duplicates Z: 62 33.138 2.020 0.684 0.523 0.902 0.656 CB 1.353 62 residues pruned to eliminate duplicates Z: 71 38.116 2.008 0.768 0.457 0.929 0.614 CA 1.444 71 residues pruned to eliminate duplicates Z: 26 23.538 1.987 0.842 0.563 0.920 0.800 CA 1.315 26 residues pruned to eliminate duplicates Z: 26 25.563 1.979 0.784 0.573 1.000 0.840 CA 1.350 26 residues pruned to eliminate duplicates Z: 28 21.116 1.898 0.775 0.540 0.926 0.704 CA 1.252 28 residues pruned to eliminate duplicates Z: 59 32.592 1.997 0.755 0.526 0.862 0.655 CB 1.380 59 residues pruned to eliminate duplicates Z: 26 27.067 1.992 0.830 0.580 0.960 0.800 CA 1.432 26 residues pruned to eliminate duplicates Z: 39 27.427 1.953 0.714 0.550 0.947 0.711 CA 1.336 39 residues pruned to eliminate duplicates Z: 12 8.757 1.897 0.516 0.488 0.727 0.727 CA 1.278 12 residues pruned to eliminate duplicates Z: 72 39.534 2.015 0.746 0.529 0.901 0.662 CB 1.437 72 residues pruned to eliminate duplicates Z: 42 27.500 1.923 0.750 0.531 0.951 0.585 CA 1.301 42 residues pruned to eliminate duplicates Z: 59 33.622 2.001 0.820 0.538 0.879 0.638 CB 1.328 59 residues pruned to eliminate duplicates Z: 70 36.085 2.038 0.681 0.496 0.913 0.667 CA 1.396 70 residues pruned to eliminate duplicates Z: 91 43.614 2.050 0.743 0.492 0.900 0.644 CA 1.440 91 residues pruned to eliminate duplicates Z: 63 38.337 2.037 0.759 0.536 0.919 0.613 CB 1.426 63 residues pruned to eliminate duplicates Z: 57 36.035 2.031 0.736 0.494 0.946 0.750 CA 1.452 57 residues pruned to eliminate duplicates Z: 71 36.214 2.021 0.647 0.464 0.943 0.614 CA 1.431 71 residues pruned to eliminate duplicates Z: 58 31.782 2.017 0.772 0.458 0.912 0.632 CA 1.349 58 residues pruned to eliminate duplicates Z: 14 12.591 1.992 0.607 0.441 0.846 0.615 CA 1.371 14 residues pruned to eliminate duplicates Z: 37 27.442 2.040 0.711 0.543 0.944 0.778 CA 1.330 37 residues pruned to eliminate duplicates Z: 106 48.999 2.043 0.774 0.514 0.952 0.571 CB 1.366 106 residues pruned to eliminate duplicates Z: 41 27.523 1.915 0.819 0.489 0.950 0.700 CA 1.329 41 residues pruned to eliminate duplicates Z: 66 37.149 2.046 0.700 0.493 0.938 0.677 CA 1.421 66 residues pruned to eliminate duplicates Z: 56 37.534 2.054 0.818 0.504 0.945 0.673 CA 1.427 56 residues pruned to eliminate duplicates Z: 86 36.535 1.998 0.661 0.497 0.882 0.635 CB 1.358 86 residues pruned to eliminate duplicates Z: 50 30.372 1.961 0.753 0.509 0.918 0.673 CA 1.361 50 residues pruned to eliminate duplicates Z: 24 17.198 1.876 0.610 0.480 0.913 0.696 CA 1.327 24 residues pruned to eliminate duplicates Z: 46 23.568 1.986 0.546 0.405 0.889 0.578 CA 1.422 46 residues pruned to eliminate duplicates Z: 20 15.741 2.029 0.631 0.390 0.895 0.684 CA 1.370 20 residues pruned to eliminate duplicates Z: 82 38.487 2.007 0.690 0.507 0.926 0.667 CA 1.352 82 residues pruned to eliminate duplicates Z: 112 48.122 2.031 0.784 0.502 0.892 0.649 CB 1.410 112 residues pruned to eliminate duplicates Z: 71 36.502 2.013 0.728 0.497 0.900 0.614 CA 1.398 71 residues pruned to eliminate duplicates Z: 60 32.121 2.000 0.725 0.446 0.915 0.593 CA 1.399 60 residues pruned to eliminate duplicates Z: 97 40.023 2.030 0.660 0.453 0.896 0.573 CA 1.420 97 residues pruned to eliminate duplicates Z: 51 32.070 1.981 0.675 0.545 0.960 0.760 CA 1.362 51 residues pruned to eliminate duplicates Z: 32 22.792 2.072 0.779 0.406 0.871 0.645 CB 1.407 32 residues pruned to eliminate duplicates Z: 25 19.789 1.984 0.746 0.505 0.875 0.667 CA 1.326 25 residues pruned to eliminate duplicates Z: 20 18.448 2.085 0.749 0.412 0.895 0.684 CA 1.422 20 residues pruned to eliminate duplicates Z: 27 17.043 1.950 0.848 0.350 0.846 0.423 CB 1.290 27 residues pruned to eliminate duplicates Z: 45 29.898 2.057 0.749 0.470 0.909 0.636 CB 1.421 45 residues pruned to eliminate duplicates Z: 20 18.469 2.052 0.694 0.351 0.947 0.632 CA 1.512 20 residues pruned to eliminate duplicates Z: 101 44.503 2.039 0.678 0.503 0.920 0.660 CB 1.409 101 residues pruned to eliminate duplicates Z: 33 27.562 2.052 0.792 0.441 0.938 0.625 CB 1.503 33 residues pruned to eliminate duplicates Z: 47 25.404 2.012 0.531 0.441 0.935 0.565 CA 1.383 47 residues pruned to eliminate duplicates Z: 71 36.712 2.009 0.737 0.483 0.929 0.657 CA 1.377 71 residues pruned to eliminate duplicates Z: 18 13.867 2.056 0.795 0.320 0.824 0.529 CA 1.349 18 residues pruned to eliminate duplicates Z: 14 7.563 1.862 0.723 0.249 0.769 0.231 CB 1.134 14 residues pruned to eliminate duplicates Z: 7 5.081 1.992 0.340 0.568 0.667 0.333 CB 1.092 7 residues pruned to eliminate duplicates Z: 14 10.127 1.917 0.549 0.548 0.846 0.615 CB 1.067 14 residues pruned to eliminate duplicates Z: 80 36.195 2.021 0.642 0.456 0.911 0.608 CB 1.409 80 residues pruned to eliminate duplicates Z: 100 42.023 2.030 0.738 0.457 0.899 0.616 CA 1.392 100 residues pruned to eliminate duplicates Z: 15 14.967 1.953 0.852 0.404 0.857 0.571 CB 1.428 24 residues pruned to eliminate duplicates Z: 7 6.738 2.015 0.358 0.465 0.833 0.333 CA 1.250 7 residues pruned to eliminate duplicates Z: 124 47.845 2.022 0.763 0.475 0.886 0.683 CB 1.401 124 residues pruned to eliminate duplicates Z: 108 45.054 2.014 0.711 0.505 0.916 0.598 CB 1.373 108 residues pruned to eliminate duplicates Z: 19 14.083 1.896 0.520 0.459 0.944 0.667 CB 1.272 28 residues pruned to eliminate duplicates Z: 11 6.918 1.768 0.310 0.463 0.800 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 108 44.685 1.996 0.756 0.457 0.925 0.626 CB 1.392 108 residues pruned to eliminate duplicates Z: 10 11.707 1.829 0.516 0.537 1.000 0.667 CA 1.357 10 residues pruned to eliminate duplicates Z: 77 34.877 2.002 0.717 0.458 0.868 0.632 CA 1.398 77 residues pruned to eliminate duplicates Z: 19 11.754 1.928 0.498 0.393 0.833 0.611 CA 1.288 19 residues pruned to eliminate duplicates Z: 20 11.592 1.917 0.537 0.379 0.842 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 19 13.342 1.926 0.600 0.415 0.889 0.556 CA 1.255 19 residues pruned to eliminate duplicates Z: 36 21.255 2.025 0.690 0.364 0.886 0.571 CB 1.373 36 residues pruned to eliminate duplicates Z: 10 2.652 1.698 0.401 0.289 0.556 0.333 CB 0.848 10 residues pruned to eliminate duplicates Z: 14 9.930 2.000 0.928 0.371 0.615 0.462 CB 1.333 15 residues pruned to eliminate duplicates Z: 6 5.691 1.603 0.784 0.472 1.000 1.000 CA 0.916 Z: 7 10.480 1.718 1.247 0.428 1.000 0.500 N 1.195 6 residues pruned to eliminate duplicates Z: 6 3.838 1.534 0.957 0.283 0.600 0.200 N 1.216 6 residues pruned to eliminate duplicates Z: 32 19.929 1.947 0.746 0.446 0.774 0.548 CB 1.439 17 residues pruned to eliminate duplicates Z: 6 4.492 1.906 0.838 0.304 0.600 0.200 CA 1.188 6 residues pruned to eliminate duplicates Z: 18 24.061 2.145 1.098 0.558 0.824 0.706 CA 1.488 24 residues pruned to eliminate duplicates Z: 8 3.778 1.339 0.951 0.367 0.857 0.429 CA 0.736 Z: 6 3.663 1.270 0.462 0.430 1.000 0.800 N 0.949 6 residues pruned to eliminate duplicates Z: 28 27.797 1.979 0.868 0.602 0.926 0.556 CA 1.418 8 residues pruned to eliminate duplicates Z: 6 2.815 1.652 0.540 0.248 0.800 0.400 CA 0.827 6 residues pruned to eliminate duplicates Z: 49 32.176 1.953 0.775 0.546 0.896 0.542 CA 1.429 47 residues pruned to eliminate duplicates Z: 7 11.607 1.963 0.848 0.527 1.000 0.833 CA 1.272 7 residues pruned to eliminate duplicates Z: 39 35.954 2.044 0.965 0.590 0.921 0.737 CA 1.447 39 residues pruned to eliminate duplicates Z: 28 25.182 2.029 0.743 0.558 0.926 0.630 CA 1.398 28 residues pruned to eliminate duplicates Z: 20 20.539 1.973 0.839 0.544 1.000 0.842 CA 1.244 20 residues pruned to eliminate duplicates Z: 15 9.064 1.833 0.632 0.369 0.857 0.571 CA 1.088 15 residues pruned to eliminate duplicates Z: 29 28.506 1.972 0.909 0.572 0.929 0.536 CA 1.438 28 residues pruned to eliminate duplicates Z: 6 3.765 1.480 0.972 0.280 1.000 0.400 CB 0.740 6 residues pruned to eliminate duplicates Z: 12 14.047 2.057 0.421 0.576 0.909 0.545 CA 1.481 12 residues pruned to eliminate duplicates Z: 12 12.239 2.011 0.555 0.523 0.909 0.455 CA 1.269 12 residues pruned to eliminate duplicates Z: 17 10.966 1.881 0.520 0.397 0.812 0.562 CB 1.316 17 residues pruned to eliminate duplicates Z: 12 13.016 2.017 0.380 0.621 1.000 0.455 CA 1.258 12 residues pruned to eliminate duplicates Z: 29 18.432 1.986 0.764 0.370 0.857 0.571 CA 1.334 29 residues pruned to eliminate duplicates Z: 11 12.866 2.069 0.653 0.578 0.900 0.700 CA 1.227 11 residues pruned to eliminate duplicates Z: 12 14.754 2.059 0.750 0.570 0.818 0.545 CA 1.410 12 residues pruned to eliminate duplicates Z: 13 15.433 1.954 0.650 0.512 0.917 0.500 CB 1.490 13 residues pruned to eliminate duplicates Z: 11 14.768 2.096 0.533 0.601 1.000 0.600 CA 1.320 11 residues pruned to eliminate duplicates Z: 6 6.364 1.818 0.421 0.563 1.000 0.600 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 3.175 1.661 0.413 0.314 0.800 0.400 CA 0.929 6 residues pruned to eliminate duplicates Z: 20 11.752 1.893 0.623 0.358 0.842 0.421 CB 1.215 20 residues pruned to eliminate duplicates Z: 40 28.749 2.111 0.674 0.475 0.897 0.615 CB 1.489 40 residues pruned to eliminate duplicates Z: 12 10.502 2.096 0.741 0.336 0.818 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 57 31.311 2.063 0.632 0.451 0.911 0.554 CB 1.435 57 residues pruned to eliminate duplicates Z: 39 26.018 2.093 0.539 0.447 0.895 0.553 CB 1.546 39 residues pruned to eliminate duplicates Z: 50 23.781 1.957 0.651 0.411 0.816 0.469 CA 1.414 50 residues pruned to eliminate duplicates Z: 45 30.513 2.054 0.677 0.512 0.909 0.523 CB 1.452 45 residues pruned to eliminate duplicates Z: 47 26.892 2.057 0.680 0.460 0.870 0.543 CB 1.374 47 residues pruned to eliminate duplicates Z: 45 27.025 2.116 0.549 0.453 0.864 0.568 CB 1.509 45 residues pruned to eliminate duplicates Z: 54 29.131 2.048 0.628 0.470 0.925 0.566 CB 1.338 54 residues pruned to eliminate duplicates Z: 39 20.422 2.051 0.577 0.419 0.816 0.579 CB 1.367 39 residues pruned to eliminate duplicates Z: 44 26.676 2.093 0.627 0.446 0.884 0.558 CB 1.429 44 residues pruned to eliminate duplicates Z: 67 25.598 1.957 0.553 0.408 0.879 0.530 CB 1.299 67 residues pruned to eliminate duplicates Z: 41 26.890 2.116 0.636 0.479 0.875 0.550 CB 1.434 41 residues pruned to eliminate duplicates Z: 46 24.593 2.030 0.607 0.445 0.844 0.489 CB 1.408 46 residues pruned to eliminate duplicates Z: 39 26.413 2.057 0.608 0.489 0.921 0.553 CB 1.421 39 residues pruned to eliminate duplicates Z: 37 26.274 2.080 0.537 0.491 0.917 0.500 CB 1.508 37 residues pruned to eliminate duplicates Z: 37 22.222 2.078 0.441 0.488 0.889 0.611 CB 1.408 37 residues pruned to eliminate duplicates Z: 40 23.069 2.035 0.507 0.455 0.872 0.615 CB 1.447 40 residues pruned to eliminate duplicates Z: 44 28.622 2.088 0.604 0.439 0.930 0.512 CB 1.492 44 residues pruned to eliminate duplicates Z: 44 31.078 2.074 0.701 0.490 0.907 0.581 CB 1.497 44 residues pruned to eliminate duplicates Z: 62 30.454 2.043 0.608 0.433 0.918 0.525 CB 1.386 62 residues pruned to eliminate duplicates Z: 37 20.263 2.034 0.421 0.417 0.944 0.556 CB 1.350 37 residues pruned to eliminate duplicates Z: 22 17.541 2.090 0.577 0.438 0.857 0.571 CB 1.445 22 residues pruned to eliminate duplicates Z: 29 13.220 1.926 0.430 0.382 0.750 0.500 CB 1.372 29 residues pruned to eliminate duplicates Z: 32 16.197 1.937 0.446 0.393 0.806 0.419 CB 1.442 32 residues pruned to eliminate duplicates Z: 24 16.506 1.977 0.554 0.453 0.826 0.522 CB 1.422 24 residues pruned to eliminate duplicates Z: 32 16.850 1.880 0.591 0.392 0.871 0.516 CB 1.302 32 residues pruned to eliminate duplicates Z: 35 17.729 1.953 0.468 0.414 0.853 0.588 CB 1.361 35 residues pruned to eliminate duplicates Z: 19 14.819 2.032 0.485 0.402 0.833 0.500 CB 1.540 19 residues pruned to eliminate duplicates Z: 49 24.467 2.061 0.640 0.440 0.792 0.500 CB 1.404 49 residues pruned to eliminate duplicates Z: 17 17.424 2.106 0.501 0.461 0.938 0.562 CB 1.530 17 residues pruned to eliminate duplicates Z: 42 22.323 1.940 0.540 0.414 0.902 0.610 CB 1.415 42 residues pruned to eliminate duplicates Z: 31 19.286 2.008 0.480 0.398 0.933 0.600 CB 1.414 31 residues pruned to eliminate duplicates Z: 39 22.382 2.005 0.429 0.454 0.921 0.500 CB 1.443 39 residues pruned to eliminate duplicates Z: 23 15.604 2.087 0.523 0.390 0.818 0.500 CB 1.436 23 residues pruned to eliminate duplicates Z: 21 17.286 2.029 0.524 0.446 0.900 0.650 CB 1.467 21 residues pruned to eliminate duplicates Z: 25 18.371 2.014 0.681 0.402 0.917 0.583 CB 1.340 25 residues pruned to eliminate duplicates Z: 27 14.801 1.983 0.506 0.365 0.808 0.462 CB 1.391 27 residues pruned to eliminate duplicates Z: 8 7.155 1.886 0.518 0.304 0.857 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 25 17.478 2.060 0.595 0.382 0.833 0.500 CB 1.476 25 residues pruned to eliminate duplicates Z: 8 7.357 1.872 0.491 0.289 1.000 0.429 CB 1.262 8 residues pruned to eliminate duplicates Z: 16 7.992 1.810 0.337 0.332 0.933 0.533 CB 1.098 16 residues pruned to eliminate duplicates Z: 7 8.111 1.900 0.738 0.339 0.833 0.500 CB 1.433 7 residues pruned to eliminate duplicates Z: 15 8.133 1.809 0.479 0.321 0.929 0.500 CB 1.065 15 residues pruned to eliminate duplicates Z: 16 7.273 1.716 0.394 0.288 0.800 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 9 5.149 1.672 0.322 0.355 0.875 0.625 CA 1.102 9 residues pruned to eliminate duplicates Z: 15 9.005 1.743 0.466 0.297 0.929 0.714 CA 1.273 15 residues pruned to eliminate duplicates Z: 9 6.018 1.772 0.265 0.458 0.875 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 18 19.471 2.012 0.833 0.433 0.941 0.412 CA 1.458 18 residues pruned to eliminate duplicates Z: 17 20.942 2.051 0.851 0.469 1.000 0.562 CA 1.423 22 residues pruned to eliminate duplicates Z: 6 3.244 1.547 1.416 0.404 0.400 0.400 CB 1.073 6 residues pruned to eliminate duplicates Z: 12 14.415 2.077 0.775 0.418 0.818 0.455 CA 1.570 12 residues pruned to eliminate duplicates Z: 19 15.708 1.995 0.531 0.372 0.944 0.500 CA 1.472 19 residues pruned to eliminate duplicates Z: 13 14.898 2.068 1.015 0.394 0.833 0.500 CA 1.386 13 residues pruned to eliminate duplicates Z: 44 19.740 2.000 0.557 0.328 0.837 0.512 CB 1.394 44 residues pruned to eliminate duplicates Z: 11 18.431 2.066 0.873 0.466 0.900 0.300 CA 1.732 11 residues pruned to eliminate duplicates Z: 20 14.972 1.904 0.788 0.362 0.842 0.526 CB 1.389 20 residues pruned to eliminate duplicates Z: 25 13.661 1.987 0.533 0.313 0.792 0.542 CB 1.423 25 residues pruned to eliminate duplicates Z: 17 12.795 1.864 0.459 0.431 0.812 0.562 CA 1.555 17 residues pruned to eliminate duplicates Z: 13 10.946 1.907 0.515 0.492 0.833 0.500 CA 1.323 13 residues pruned to eliminate duplicates Z: 13 8.476 1.831 0.614 0.311 0.917 0.333 CA 1.113 Z: 6 4.666 1.691 0.701 0.444 1.000 0.200 CA 0.769 6 residues pruned to eliminate duplicates Z: 7 7.333 1.705 0.766 0.464 1.000 0.500 CA 1.032 7 residues pruned to eliminate duplicates Z: 21 8.176 1.841 0.330 0.347 0.750 0.400 CA 1.175 22 residues pruned to eliminate duplicates Z: 7 2.765 1.697 0.394 0.175 0.833 0.333 CA 0.849 Z: 6 4.636 1.705 0.555 0.289 0.800 0.400 N 1.239 11 residues pruned to eliminate duplicates Z: 6 2.697 1.620 0.643 0.261 0.800 0.600 CA 0.745 6 residues pruned to eliminate duplicates Z: 38 22.270 2.057 0.588 0.484 0.919 0.514 CB 1.239 6 residues pruned to eliminate duplicates Z: 6 6.827 1.741 0.827 0.396 1.000 0.400 N 1.071 6 residues pruned to eliminate duplicates Z: 11 10.320 2.084 0.705 0.386 0.700 0.500 CB 1.480 11 residues pruned to eliminate duplicates Z: 36 22.303 2.082 0.653 0.448 0.886 0.514 CB 1.304 36 residues pruned to eliminate duplicates Z: 38 23.965 2.071 0.720 0.480 0.919 0.568 CB 1.228 37 residues pruned to eliminate duplicates Z: 6 7.381 1.776 1.030 0.404 0.800 0.800 CB 1.266 6 residues pruned to eliminate duplicates Z: 35 21.959 2.022 0.522 0.493 0.941 0.529 CB 1.309 38 residues pruned to eliminate duplicates Z: 6 3.146 1.381 0.508 0.472 1.000 0.600 CB 0.695 6 residues pruned to eliminate duplicates Z: 29 22.003 2.030 0.538 0.477 0.964 0.429 CB 1.414 28 residues pruned to eliminate duplicates Z: 6 4.917 1.874 0.362 0.480 0.800 0.400 CA 1.099 6 residues pruned to eliminate duplicates Z: 16 11.134 1.969 0.431 0.463 0.933 0.400 CB 1.135 16 residues pruned to eliminate duplicates Z: 34 19.211 2.058 0.610 0.396 0.879 0.455 CB 1.283 34 residues pruned to eliminate duplicates Z: 20 15.284 2.056 0.601 0.449 0.947 0.579 CB 1.185 20 residues pruned to eliminate duplicates Z: 30 17.528 2.003 0.502 0.443 0.931 0.517 CB 1.232 30 residues pruned to eliminate duplicates Z: 6 6.283 2.110 0.513 0.395 0.800 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 13 6.956 1.916 0.431 0.356 0.750 0.417 CA 1.141 13 residues pruned to eliminate duplicates Z: 36 16.196 1.959 0.623 0.402 0.857 0.629 CB 1.114 36 residues pruned to eliminate duplicates Z: 26 14.579 2.026 0.655 0.474 0.840 0.480 CB 1.063 26 residues pruned to eliminate duplicates Z: 35 24.222 2.033 0.812 0.474 0.882 0.500 CB 1.312 35 residues pruned to eliminate duplicates Z: 6 3.450 1.494 0.611 0.250 0.800 0.400 CA 1.068 6 residues pruned to eliminate duplicates Z: 38 18.608 2.012 0.654 0.405 0.838 0.514 CB 1.213 37 residues pruned to eliminate duplicates Z: 6 3.879 1.900 0.577 0.247 0.800 0.400 CA 0.969 6 residues pruned to eliminate duplicates Z: 35 23.836 2.098 0.694 0.524 0.912 0.559 CB 1.232 35 residues pruned to eliminate duplicates Z: 18 19.456 2.124 0.832 0.447 0.824 0.471 CB 1.556 18 residues pruned to eliminate duplicates Z: 30 23.250 2.022 0.644 0.475 0.966 0.621 CB 1.381 30 residues pruned to eliminate duplicates Z: 21 17.294 2.130 0.606 0.495 0.900 0.650 CB 1.262 21 residues pruned to eliminate duplicates Z: 17 20.319 2.127 0.962 0.480 0.875 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 18 16.929 2.131 0.809 0.402 0.765 0.471 CB 1.544 18 residues pruned to eliminate duplicates Z: 37 16.704 1.978 0.610 0.379 0.861 0.417 CB 1.155 37 residues pruned to eliminate duplicates Z: 7 6.031 1.628 0.569 0.412 0.833 0.500 CB 1.269 6 residues pruned to eliminate duplicates 566 residues left after pruning, divided into chains as follows: A: 163 B: 58 C: 6 D: 147 E: 78 F: 8 G: 106 CC for partial structure against native data = 38.45 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.402, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4327 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 836 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 26.673 2.164 0.773 0.533 0.875 0.583 CA 1.570 B: 17 12.582 2.034 0.601 0.548 0.938 0.625 CB 0.983 C: 13 17.146 2.090 0.811 0.400 0.917 0.417 CB 1.586 D: 14 13.969 2.052 0.555 0.444 0.846 0.615 CA 1.519 14 residues pruned to eliminate duplicates E: 64 37.144 2.017 0.665 0.530 0.968 0.683 CA 1.397 F: 21 21.455 1.938 0.676 0.547 0.950 0.600 CB 1.484 G: 17 17.525 2.138 0.595 0.505 0.812 0.625 CB 1.572 H: 39 30.386 2.032 0.766 0.455 0.974 0.632 CA 1.478 I: 25 23.941 1.973 0.808 0.628 1.000 0.833 CA 1.215 25 residues pruned to eliminate duplicates J: 38 31.455 2.063 0.826 0.499 0.973 0.676 CA 1.412 38 residues pruned to eliminate duplicates K: 21 16.171 1.856 0.826 0.476 0.850 0.550 CA 1.286 21 residues pruned to eliminate duplicates L: 7 15.925 2.047 1.190 0.672 0.833 0.500 CB 1.485 7 residues pruned to eliminate duplicates M: 39 30.336 2.047 0.799 0.466 0.921 0.553 CA 1.501 40 residues pruned to eliminate duplicates N: 21 22.421 2.073 0.800 0.493 0.900 0.550 CB 1.504 20 residues pruned to eliminate duplicates O: 26 24.200 2.038 0.656 0.513 0.920 0.720 CA 1.539 26 residues pruned to eliminate duplicates P: 14 22.516 2.125 0.604 0.669 1.000 0.692 CB 1.566 14 residues pruned to eliminate duplicates Q: 25 17.289 1.906 0.916 0.406 0.750 0.333 CA 1.422 5 residues pruned to eliminate duplicates R: 20 12.148 1.848 0.529 0.414 0.789 0.526 CA 1.366 S: 16 19.817 2.122 0.570 0.514 0.933 0.600 CB 1.623 16 residues pruned to eliminate duplicates T: 24 14.416 1.780 0.675 0.528 0.870 0.478 CB 1.128 U: 16 13.430 1.854 0.424 0.566 0.933 0.800 CB 1.319 16 residues pruned to eliminate duplicates V: 13 15.607 1.787 1.090 0.608 0.917 0.833 CB 1.187 12 residues pruned to eliminate duplicates W: 30 19.221 2.013 0.494 0.406 0.897 0.448 CB 1.461 18 residues pruned to eliminate duplicates X: 7 13.489 2.051 0.871 0.654 0.833 0.833 CA 1.492 7 residues pruned to eliminate duplicates Y: 51 28.061 2.101 0.576 0.443 0.860 0.540 CB 1.477 27 residues pruned to eliminate duplicates Z: 25 17.335 2.029 0.644 0.389 0.792 0.542 CB 1.507 25 residues pruned to eliminate duplicates Z: 32 16.208 1.931 0.465 0.362 0.871 0.548 CB 1.370 32 residues pruned to eliminate duplicates Z: 11 10.606 2.039 0.738 0.480 0.800 0.800 CB 1.208 Z: 23 15.887 2.081 0.518 0.409 0.818 0.500 CB 1.442 23 residues pruned to eliminate duplicates Z: 13 15.596 2.116 0.707 0.485 0.917 0.250 CA 1.381 13 residues pruned to eliminate duplicates Z: 21 21.741 1.869 0.714 0.572 0.950 0.800 CA 1.490 21 residues pruned to eliminate duplicates Z: 50 28.757 2.046 0.763 0.439 0.898 0.571 CB 1.350 28 residues pruned to eliminate duplicates Z: 37 32.919 2.128 0.916 0.554 0.917 0.667 CB 1.394 26 residues pruned to eliminate duplicates Z: 39 19.234 2.006 0.590 0.328 0.842 0.500 CB 1.403 39 residues pruned to eliminate duplicates Z: 33 21.542 2.005 0.710 0.416 0.875 0.406 CA 1.385 Z: 21 30.420 2.167 0.925 0.665 0.850 0.700 CA 1.647 20 residues pruned to eliminate duplicates Z: 14 12.727 1.838 0.755 0.551 0.923 0.538 CB 1.128 12 residues pruned to eliminate duplicates Z: 77 39.822 2.104 0.707 0.449 0.908 0.553 CA 1.477 71 residues pruned to eliminate duplicates Z: 40 23.233 1.968 0.752 0.388 0.897 0.564 CA 1.354 20 residues pruned to eliminate duplicates Z: 38 21.237 1.975 0.734 0.386 0.919 0.459 CB 1.251 38 residues pruned to eliminate duplicates Z: 24 25.465 2.101 0.993 0.538 0.870 0.652 CA 1.406 Z: 70 33.594 2.023 0.644 0.456 0.884 0.536 CA 1.440 39 residues pruned to eliminate duplicates Z: 39 32.358 2.025 0.835 0.470 1.000 0.711 CA 1.456 39 residues pruned to eliminate duplicates Z: 6 5.670 1.715 0.005 0.730 1.000 0.600 CA 1.197 6 residues pruned to eliminate duplicates Z: 28 20.454 1.932 0.636 0.568 0.852 0.593 CA 1.370 Z: 32 18.816 1.976 0.676 0.471 0.871 0.452 CA 1.207 19 residues pruned to eliminate duplicates Z: 16 13.749 2.057 0.915 0.489 0.800 0.533 CB 1.139 16 residues pruned to eliminate duplicates Z: 26 24.709 2.112 0.686 0.510 0.920 0.640 CA 1.494 26 residues pruned to eliminate duplicates Z: 13 10.349 1.776 0.773 0.465 0.833 0.500 CA 1.180 Z: 37 33.558 2.162 0.794 0.525 0.944 0.500 CA 1.489 41 residues pruned to eliminate duplicates Z: 46 21.855 1.998 0.427 0.416 0.911 0.533 CB 1.370 46 residues pruned to eliminate duplicates Z: 16 15.081 2.073 0.761 0.486 0.867 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 26 25.258 2.132 0.757 0.546 0.840 0.560 CA 1.534 26 residues pruned to eliminate duplicates Z: 6 4.898 1.621 0.308 0.579 0.800 0.200 CA 1.197 6 residues pruned to eliminate duplicates Z: 35 23.196 2.061 0.462 0.465 0.912 0.588 CB 1.500 35 residues pruned to eliminate duplicates Z: 26 29.614 2.100 0.875 0.535 0.960 0.720 CA 1.513 26 residues pruned to eliminate duplicates Z: 15 10.436 1.938 0.472 0.327 0.929 0.643 CA 1.273 15 residues pruned to eliminate duplicates Z: 18 11.467 1.967 0.921 0.392 0.765 0.471 CB 1.079 18 residues pruned to eliminate duplicates Z: 28 12.616 1.952 0.274 0.361 0.815 0.519 CB 1.391 28 residues pruned to eliminate duplicates Z: 23 17.078 2.088 0.489 0.442 0.864 0.500 CB 1.441 23 residues pruned to eliminate duplicates Z: 48 38.704 2.095 0.862 0.505 0.957 0.702 CA 1.504 48 residues pruned to eliminate duplicates Z: 9 12.272 1.851 0.781 0.589 0.750 0.625 N 1.611 9 residues pruned to eliminate duplicates Z: 70 32.142 2.004 0.508 0.466 0.928 0.638 CA 1.429 70 residues pruned to eliminate duplicates Z: 50 36.207 2.071 0.779 0.448 0.980 0.633 CA 1.512 50 residues pruned to eliminate duplicates Z: 23 14.879 1.901 0.732 0.323 0.818 0.591 CA 1.430 23 residues pruned to eliminate duplicates Z: 15 5.454 1.558 0.624 0.330 0.857 0.500 CB 0.810 15 residues pruned to eliminate duplicates Z: 25 22.205 2.022 0.890 0.480 0.833 0.583 CB 1.452 24 residues pruned to eliminate duplicates Z: 105 49.389 2.107 0.757 0.457 0.923 0.548 CA 1.480 104 residues pruned to eliminate duplicates Z: 17 10.033 1.795 0.550 0.391 0.875 0.500 CB 1.156 17 residues pruned to eliminate duplicates Z: 23 29.484 2.083 0.766 0.662 0.909 0.682 CA 1.618 23 residues pruned to eliminate duplicates Z: 10 11.114 1.791 1.009 0.688 1.000 0.778 CB 0.867 Z: 26 27.131 2.090 0.832 0.536 0.920 0.640 CA 1.487 26 residues pruned to eliminate duplicates Z: 60 38.704 2.048 0.781 0.536 0.915 0.627 CA 1.456 65 residues pruned to eliminate duplicates Z: 59 30.208 2.010 0.601 0.490 0.897 0.655 CB 1.389 59 residues pruned to eliminate duplicates Z: 11 24.067 2.090 0.947 0.719 1.000 0.800 CB 1.535 11 residues pruned to eliminate duplicates Z: 10 7.187 1.838 0.595 0.368 0.778 0.556 CA 1.210 Z: 12 4.951 1.780 0.827 0.417 0.818 0.545 CB 0.612 Z: 46 28.407 2.116 0.563 0.452 0.911 0.489 CB 1.475 46 residues pruned to eliminate duplicates Z: 6 12.490 1.632 1.020 0.761 1.000 0.600 N 1.344 Z: 15 9.400 1.984 0.767 0.352 0.786 0.500 CB 1.070 15 residues pruned to eliminate duplicates Z: 58 29.230 2.062 0.678 0.427 0.877 0.509 CB 1.375 51 residues pruned to eliminate duplicates Z: 46 26.597 2.023 0.743 0.455 0.867 0.467 CB 1.359 43 residues pruned to eliminate duplicates Z: 19 18.443 1.851 0.788 0.426 0.944 0.778 CB 1.502 19 residues pruned to eliminate duplicates Z: 23 20.008 2.010 0.527 0.502 0.955 0.773 CA 1.453 23 residues pruned to eliminate duplicates Z: 55 24.165 1.963 0.643 0.449 0.833 0.500 CA 1.289 38 residues pruned to eliminate duplicates Z: 9 12.956 2.057 0.396 0.610 1.000 0.625 CA 1.437 9 residues pruned to eliminate duplicates Z: 8 8.362 1.727 0.583 0.585 0.857 0.571 N 1.243 8 residues pruned to eliminate duplicates Z: 62 39.620 2.065 0.683 0.487 0.934 0.607 CA 1.583 62 residues pruned to eliminate duplicates Z: 62 31.069 2.013 0.529 0.536 0.951 0.639 CA 1.313 62 residues pruned to eliminate duplicates Z: 22 19.834 1.997 0.575 0.512 0.952 0.524 CA 1.427 18 residues pruned to eliminate duplicates Z: 37 28.525 2.093 0.710 0.511 0.861 0.639 CB 1.526 37 residues pruned to eliminate duplicates Z: 62 27.231 2.039 0.484 0.422 0.885 0.574 CB 1.411 62 residues pruned to eliminate duplicates Z: 83 40.675 2.075 0.675 0.487 0.939 0.512 CA 1.394 83 residues pruned to eliminate duplicates Z: 23 16.443 1.904 0.736 0.472 0.955 0.636 CB 1.142 9 residues pruned to eliminate duplicates Z: 18 19.924 1.966 0.605 0.580 0.941 0.588 CA 1.506 18 residues pruned to eliminate duplicates Z: 68 33.531 2.010 0.629 0.457 0.925 0.627 CA 1.412 68 residues pruned to eliminate duplicates Z: 28 20.953 1.957 0.746 0.471 0.926 0.667 CA 1.312 28 residues pruned to eliminate duplicates Z: 53 31.434 1.991 0.697 0.499 0.923 0.615 CA 1.398 53 residues pruned to eliminate duplicates Z: 38 30.669 2.073 0.648 0.474 0.973 0.595 CA 1.557 38 residues pruned to eliminate duplicates Z: 27 28.008 2.047 0.772 0.514 1.000 0.615 CA 1.494 27 residues pruned to eliminate duplicates Z: 61 43.267 2.130 0.810 0.510 0.917 0.583 CA 1.565 61 residues pruned to eliminate duplicates Z: 30 20.957 1.903 0.730 0.498 0.897 0.483 CB 1.321 28 residues pruned to eliminate duplicates Z: 65 28.214 1.951 0.639 0.467 0.859 0.609 CA 1.328 65 residues pruned to eliminate duplicates Z: 6 4.904 1.639 0.146 0.458 1.000 0.600 CB 1.218 Z: 34 18.959 1.873 0.652 0.495 0.909 0.667 CA 1.179 34 residues pruned to eliminate duplicates Z: 31 17.598 1.928 0.784 0.402 0.800 0.467 CB 1.295 31 residues pruned to eliminate duplicates Z: 82 32.756 1.998 0.563 0.456 0.889 0.654 CA 1.371 82 residues pruned to eliminate duplicates Z: 77 44.402 2.126 0.818 0.499 0.908 0.579 CA 1.452 79 residues pruned to eliminate duplicates Z: 6 4.252 1.528 1.036 0.427 0.800 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 12 7.444 1.938 0.331 0.362 0.727 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 24 20.776 2.025 0.768 0.580 0.826 0.478 CA 1.357 24 residues pruned to eliminate duplicates Z: 11 6.417 1.752 0.293 0.502 0.900 0.500 CB 0.994 11 residues pruned to eliminate duplicates Z: 22 10.518 1.954 0.426 0.305 0.762 0.524 CA 1.344 22 residues pruned to eliminate duplicates Z: 8 7.616 1.920 0.489 0.369 0.714 0.429 CB 1.622 8 residues pruned to eliminate duplicates Z: 30 25.312 2.004 0.802 0.459 0.966 0.552 CB 1.406 30 residues pruned to eliminate duplicates Z: 22 11.434 1.795 0.688 0.435 0.810 0.571 CA 1.088 36 residues pruned to eliminate duplicates Z: 40 23.682 2.041 0.509 0.461 0.897 0.615 CB 1.427 40 residues pruned to eliminate duplicates Z: 7 4.187 1.806 0.398 0.314 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates Z: 12 5.249 1.534 0.784 0.339 0.727 0.455 CB 0.948 6 residues pruned to eliminate duplicates Z: 17 6.334 1.597 0.636 0.409 0.750 0.438 CB 0.889 Z: 25 22.945 1.964 0.740 0.524 0.958 0.708 CB 1.397 25 residues pruned to eliminate duplicates Z: 38 28.767 2.044 0.617 0.488 1.000 0.595 CA 1.448 38 residues pruned to eliminate duplicates Z: 70 37.546 2.070 0.691 0.418 0.957 0.580 CA 1.471 70 residues pruned to eliminate duplicates Z: 6 4.692 1.795 -0.128 0.610 1.000 0.600 C 1.208 Z: 43 20.489 2.035 0.601 0.414 0.881 0.524 CB 1.205 43 residues pruned to eliminate duplicates Z: 26 14.386 1.824 0.676 0.559 0.880 0.640 CB 1.011 30 residues pruned to eliminate duplicates Z: 26 22.027 1.986 0.843 0.563 0.920 0.680 CA 1.230 26 residues pruned to eliminate duplicates Z: 32 20.787 2.054 0.583 0.431 0.903 0.548 CA 1.365 32 residues pruned to eliminate duplicates Z: 17 14.450 1.852 0.720 0.513 0.875 0.500 CA 1.279 17 residues pruned to eliminate duplicates Z: 20 15.759 1.941 0.427 0.465 0.842 0.579 CA 1.606 20 residues pruned to eliminate duplicates Z: 6 5.025 1.817 0.047 0.628 0.800 0.600 CB 1.308 Z: 8 5.454 1.456 1.045 0.540 0.857 0.571 CB 0.777 Z: 13 19.976 2.124 0.676 0.642 0.917 0.750 CB 1.548 13 residues pruned to eliminate duplicates Z: 8 11.118 2.012 0.776 0.525 0.857 0.571 CA 1.338 8 residues pruned to eliminate duplicates Z: 14 17.906 1.903 0.830 0.589 0.846 0.615 CA 1.548 14 residues pruned to eliminate duplicates Z: 8 13.210 1.975 0.672 0.719 0.857 0.714 CB 1.447 8 residues pruned to eliminate duplicates Z: 10 8.000 1.708 0.341 0.492 0.778 0.667 CB 1.508 Z: 16 20.111 1.903 0.830 0.600 1.000 0.733 CA 1.355 16 residues pruned to eliminate duplicates Z: 8 6.204 1.895 0.888 0.425 0.714 0.571 CA 0.992 8 residues pruned to eliminate duplicates Z: 17 15.816 1.893 0.715 0.575 0.875 0.625 CB 1.295 17 residues pruned to eliminate duplicates Z: 13 5.858 1.477 0.444 0.445 0.917 0.417 CB 0.915 Z: 49 24.451 1.965 0.476 0.441 0.938 0.604 CB 1.380 49 residues pruned to eliminate duplicates Z: 28 17.822 1.912 0.434 0.536 0.889 0.630 CA 1.359 28 residues pruned to eliminate duplicates Z: 25 22.753 1.981 0.734 0.511 0.958 0.667 CA 1.396 25 residues pruned to eliminate duplicates Z: 6 7.625 1.756 0.744 0.576 1.000 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 7 6.716 1.678 0.707 0.566 0.833 0.667 CA 1.077 7 residues pruned to eliminate duplicates Z: 53 30.763 1.973 0.638 0.499 0.942 0.635 CA 1.402 53 residues pruned to eliminate duplicates Z: 22 14.756 1.830 0.595 0.552 0.952 0.714 CA 1.102 22 residues pruned to eliminate duplicates Z: 18 17.157 1.906 0.874 0.480 0.824 0.471 CA 1.443 18 residues pruned to eliminate duplicates Z: 8 5.865 1.617 0.157 0.631 0.857 0.857 CB 1.221 Z: 24 16.703 1.879 0.575 0.556 0.870 0.783 CA 1.282 24 residues pruned to eliminate duplicates Z: 35 21.935 2.027 0.765 0.402 0.824 0.676 CB 1.416 35 residues pruned to eliminate duplicates Z: 21 19.800 1.892 0.662 0.600 0.950 0.600 CA 1.347 21 residues pruned to eliminate duplicates Z: 81 39.891 2.033 0.772 0.504 0.887 0.675 CA 1.390 81 residues pruned to eliminate duplicates Z: 12 17.157 2.063 0.787 0.427 0.909 0.455 CA 1.666 12 residues pruned to eliminate duplicates Z: 14 6.386 1.639 0.503 0.302 0.769 0.538 CB 1.166 Z: 9 4.681 1.565 -0.037 0.637 0.750 0.625 C 1.287 Z: 22 10.457 1.882 0.507 0.282 0.857 0.476 CB 1.200 22 residues pruned to eliminate duplicates Z: 17 15.682 1.898 0.790 0.548 0.875 0.625 CA 1.258 17 residues pruned to eliminate duplicates Z: 20 18.916 1.943 0.606 0.557 1.000 0.737 CA 1.316 20 residues pruned to eliminate duplicates Z: 15 9.806 1.912 0.291 0.325 0.857 0.357 CA 1.502 15 residues pruned to eliminate duplicates Z: 72 36.978 1.992 0.709 0.505 0.915 0.648 CA 1.402 72 residues pruned to eliminate duplicates Z: 19 10.504 1.953 0.413 0.295 0.833 0.444 CB 1.354 19 residues pruned to eliminate duplicates Z: 52 26.558 1.983 0.557 0.419 0.882 0.490 CB 1.486 52 residues pruned to eliminate duplicates Z: 18 18.185 2.105 0.824 0.398 0.824 0.647 CB 1.553 18 residues pruned to eliminate duplicates Z: 32 22.388 1.935 0.826 0.516 0.806 0.581 CB 1.389 32 residues pruned to eliminate duplicates Z: 32 19.746 1.962 0.834 0.468 0.806 0.516 CB 1.263 32 residues pruned to eliminate duplicates Z: 35 21.851 1.949 0.669 0.367 0.971 0.529 CA 1.369 35 residues pruned to eliminate duplicates Z: 27 20.647 2.017 0.427 0.434 0.962 0.538 CB 1.567 27 residues pruned to eliminate duplicates Z: 32 16.735 2.038 0.417 0.389 0.871 0.581 CB 1.344 32 residues pruned to eliminate duplicates Z: 8 13.162 1.834 0.778 0.680 1.000 0.714 CA 1.293 Z: 6 4.007 1.789 0.019 0.831 0.800 0.400 CB 0.923 5 residues pruned to eliminate duplicates Z: 8 7.871 1.667 0.793 0.451 0.857 0.571 CA 1.221 8 residues pruned to eliminate duplicates Z: 15 13.234 1.813 0.395 0.708 0.857 0.643 N 1.350 14 residues pruned to eliminate duplicates Z: 70 35.780 2.101 0.683 0.449 0.884 0.580 CA 1.452 70 residues pruned to eliminate duplicates Z: 34 20.984 1.926 0.717 0.459 0.848 0.636 CB 1.359 34 residues pruned to eliminate duplicates Z: 72 47.374 2.136 0.884 0.512 0.930 0.662 CA 1.485 72 residues pruned to eliminate duplicates Z: 25 8.613 1.914 0.338 0.364 0.708 0.333 CB 1.122 25 residues pruned to eliminate duplicates Z: 21 18.459 1.885 0.744 0.484 0.850 0.700 CA 1.502 21 residues pruned to eliminate duplicates Z: 16 16.082 1.921 0.971 0.464 0.733 0.533 CA 1.551 16 residues pruned to eliminate duplicates Z: 9 10.275 1.955 0.614 0.376 0.875 0.625 CB 1.501 9 residues pruned to eliminate duplicates Z: 12 7.934 1.692 -0.070 0.773 1.000 0.727 CB 1.194 9 residues pruned to eliminate duplicates Z: 16 10.320 1.749 0.449 0.442 0.800 0.467 CB 1.395 14 residues pruned to eliminate duplicates Z: 30 26.322 2.049 0.801 0.472 0.966 0.552 CB 1.410 30 residues pruned to eliminate duplicates Z: 8 7.656 1.736 0.770 0.445 0.857 0.714 CB 1.163 7 residues pruned to eliminate duplicates Z: 18 8.622 1.842 0.492 0.426 0.706 0.412 CB 1.163 18 residues pruned to eliminate duplicates Z: 65 31.381 1.999 0.648 0.493 0.875 0.578 CB 1.371 65 residues pruned to eliminate duplicates Z: 56 33.872 1.982 0.746 0.435 0.964 0.582 CA 1.465 56 residues pruned to eliminate duplicates Z: 79 39.467 2.060 0.740 0.469 0.897 0.577 CA 1.434 79 residues pruned to eliminate duplicates Z: 18 14.897 1.839 0.673 0.502 0.941 0.647 CB 1.245 18 residues pruned to eliminate duplicates Z: 15 15.583 1.962 0.753 0.591 0.857 0.500 CA 1.295 15 residues pruned to eliminate duplicates Z: 31 25.179 1.985 0.813 0.532 0.900 0.633 CA 1.375 39 residues pruned to eliminate duplicates Z: 6 8.471 1.729 0.407 0.834 1.000 0.800 CA 1.167 6 residues pruned to eliminate duplicates Z: 18 18.018 1.944 0.740 0.557 0.882 0.529 CB 1.385 18 residues pruned to eliminate duplicates Z: 14 18.941 2.064 0.703 0.668 0.923 0.769 CB 1.386 14 residues pruned to eliminate duplicates Z: 26 17.386 1.844 0.622 0.565 0.800 0.560 CA 1.364 49 residues pruned to eliminate duplicates Z: 9 11.215 1.766 1.022 0.534 0.875 0.500 CA 1.228 Z: 9 12.418 2.121 0.612 0.693 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 18 6.151 1.752 0.303 0.312 0.765 0.294 CB 1.053 18 residues pruned to eliminate duplicates Z: 65 43.975 2.125 0.835 0.503 0.953 0.578 CA 1.474 65 residues pruned to eliminate duplicates Z: 14 15.471 1.991 0.700 0.610 0.923 0.538 CB 1.237 Z: 12 6.009 1.880 0.034 0.476 1.000 0.818 CA 0.955 12 residues pruned to eliminate duplicates Z: 15 13.503 1.738 0.637 0.500 0.929 0.714 CB 1.366 6 residues pruned to eliminate duplicates Z: 39 19.953 2.034 0.704 0.376 0.868 0.421 CB 1.227 39 residues pruned to eliminate duplicates Z: 6 6.160 1.680 0.785 0.498 0.800 0.600 CB 1.150 Z: 32 17.678 1.956 0.612 0.376 0.903 0.484 CB 1.272 32 residues pruned to eliminate duplicates Z: 25 35.186 2.164 1.045 0.627 0.875 0.625 CA 1.646 25 residues pruned to eliminate duplicates Z: 10 4.327 1.684 -0.049 0.567 0.889 0.444 CB 0.950 10 residues pruned to eliminate duplicates Z: 36 22.345 1.923 0.666 0.486 0.914 0.571 CA 1.308 36 residues pruned to eliminate duplicates Z: 68 38.807 2.106 0.701 0.468 0.910 0.597 CA 1.502 68 residues pruned to eliminate duplicates Z: 20 14.910 1.739 0.739 0.479 0.895 0.474 CB 1.290 14 residues pruned to eliminate duplicates Z: 7 9.620 1.728 0.743 0.803 1.000 1.000 CB 1.001 7 residues pruned to eliminate duplicates Z: 28 21.806 1.918 0.576 0.502 0.963 0.704 CB 1.438 28 residues pruned to eliminate duplicates Z: 23 15.616 1.787 0.388 0.555 0.864 0.591 CA 1.474 43 residues pruned to eliminate duplicates Z: 25 11.605 1.805 0.347 0.379 0.875 0.625 CB 1.266 25 residues pruned to eliminate duplicates 7 1.539 1.624 0.514 0.164 0.500 0.333 CB 0.770 ? Z: 13 6.635 1.484 0.852 0.324 0.833 0.583 CB 1.015 13 residues pruned to eliminate duplicates Z: 52 30.380 1.989 0.655 0.517 0.941 0.608 CB 1.350 52 residues pruned to eliminate duplicates Z: 14 11.010 1.801 0.840 0.462 0.923 0.769 CB 1.038 14 residues pruned to eliminate duplicates Z: 106 49.342 2.052 0.743 0.514 0.905 0.657 CB 1.467 90 residues pruned to eliminate duplicates Z: 6 3.329 1.611 0.159 0.328 0.800 0.600 N 1.203 Z: 105 43.911 1.998 0.666 0.499 0.923 0.587 CB 1.403 105 residues pruned to eliminate duplicates Z: 23 18.979 2.005 0.728 0.539 0.864 0.636 CA 1.302 23 residues pruned to eliminate duplicates Z: 8 10.294 2.003 0.474 0.527 0.857 0.571 CB 1.498 8 residues pruned to eliminate duplicates Z: 7 2.223 1.604 -0.062 0.230 0.667 0.333 CB 1.241 Z: 8 3.027 1.623 0.154 0.368 0.857 0.571 CB 0.820 17 residues pruned to eliminate duplicates Z: 6 2.663 1.773 -0.596 0.738 1.000 0.800 CB 1.344 Z: 46 24.540 1.982 0.525 0.454 0.889 0.578 CB 1.427 46 residues pruned to eliminate duplicates Z: 15 10.061 1.790 0.645 0.423 0.786 0.429 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 3.541 1.566 0.614 0.352 0.714 0.571 CA 0.870 Z: 8 4.906 1.612 0.203 0.442 1.000 0.429 CB 1.015 Z: 34 16.709 1.962 0.579 0.362 0.879 0.545 CB 1.240 34 residues pruned to eliminate duplicates Z: 20 13.940 1.782 0.572 0.516 0.947 0.684 CA 1.186 20 residues pruned to eliminate duplicates Z: 8 2.545 1.514 0.592 0.358 0.571 0.571 CB 0.814 Z: 7 3.160 1.334 0.473 0.379 0.833 0.500 CB 0.897 Z: 9 4.373 1.748 0.033 0.416 0.750 0.500 CB 1.247 Z: 60 26.867 1.995 0.708 0.381 0.847 0.559 CB 1.374 50 residues pruned to eliminate duplicates Z: 12 8.297 1.783 0.302 0.517 1.000 0.727 CA 1.059 12 residues pruned to eliminate duplicates Z: 7 6.254 1.594 0.383 0.685 1.000 0.833 CB 0.978 Z: 7 3.025 1.569 0.050 0.386 1.000 0.667 CB 0.847 7 residues pruned to eliminate duplicates Z: 18 8.596 1.659 0.659 0.298 0.882 0.471 CB 1.076 18 residues pruned to eliminate duplicates Z: 6 6.305 1.687 0.199 0.842 1.000 0.600 CA 1.038 6 residues pruned to eliminate duplicates Z: 10 5.735 1.706 0.412 0.357 0.778 0.444 N 1.190 8 residues pruned to eliminate duplicates Z: 40 22.687 1.958 0.556 0.491 0.897 0.615 CA 1.341 40 residues pruned to eliminate duplicates Z: 10 8.315 1.629 0.357 0.633 0.889 0.556 N 1.244 6 residues pruned to eliminate duplicates Z: 8 9.895 1.778 0.555 0.599 1.000 0.857 CB 1.230 7 residues pruned to eliminate duplicates Z: 12 5.869 1.737 0.946 0.237 0.545 0.455 CB 1.302 12 residues pruned to eliminate duplicates Z: 7 6.052 1.823 -0.124 0.749 1.000 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 20 18.616 1.939 0.706 0.534 0.895 0.632 CB 1.396 22 residues pruned to eliminate duplicates Z: 9 6.307 1.610 0.144 0.740 0.875 0.875 C 1.117 8 residues pruned to eliminate duplicates Z: 7 7.935 1.772 0.657 0.482 0.833 0.667 CA 1.349 7 residues pruned to eliminate duplicates Z: 17 12.023 1.905 0.507 0.412 0.812 0.625 CB 1.414 17 residues pruned to eliminate duplicates Z: 26 23.868 2.028 0.971 0.543 0.840 0.720 CB 1.364 26 residues pruned to eliminate duplicates Z: 11 8.928 1.736 0.516 0.397 0.900 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 7 3.629 1.667 0.247 0.374 0.667 0.333 CB 1.223 8 residues pruned to eliminate duplicates Z: 50 37.384 2.002 0.745 0.566 0.939 0.612 CB 1.527 50 residues pruned to eliminate duplicates Z: 15 10.798 1.820 0.706 0.569 0.857 0.714 CB 1.015 15 residues pruned to eliminate duplicates Z: 72 35.853 1.980 0.712 0.495 0.901 0.676 CA 1.399 72 residues pruned to eliminate duplicates Z: 32 25.500 2.047 0.694 0.563 0.903 0.677 CA 1.376 32 residues pruned to eliminate duplicates Z: 28 28.111 1.979 1.069 0.541 0.926 0.667 CB 1.371 28 residues pruned to eliminate duplicates Z: 6 3.847 1.331 0.455 0.593 0.800 0.600 CA 1.016 Z: 7 7.693 1.856 0.031 0.785 1.000 0.833 C 1.278 Z: 14 12.019 1.985 0.752 0.628 0.923 0.538 CB 0.920 14 residues pruned to eliminate duplicates Z: 17 11.294 1.897 0.371 0.407 0.875 0.562 CB 1.367 17 residues pruned to eliminate duplicates Z: 11 5.697 1.736 -0.065 0.589 0.900 0.500 CB 1.133 11 residues pruned to eliminate duplicates Z: 6 3.308 1.442 0.032 0.830 1.000 0.800 CB 0.747 Z: 35 18.592 1.900 0.589 0.360 0.882 0.618 CB 1.392 35 residues pruned to eliminate duplicates Z: 6 7.461 1.638 0.572 0.839 1.000 0.800 CA 0.968 6 residues pruned to eliminate duplicates Z: 6 4.546 1.680 0.360 0.464 0.800 0.400 CA 1.153 6 residues pruned to eliminate duplicates Z: 6 2.371 1.481 0.463 0.603 0.800 0.600 CB 0.555 Z: 9 12.843 1.880 0.862 0.866 1.000 0.875 N 0.950 Z: 30 22.025 2.040 0.697 0.412 0.897 0.483 CB 1.446 30 residues pruned to eliminate duplicates Z: 6 3.408 1.635 -0.187 0.651 0.800 0.600 CB 1.245 Z: 85 39.611 2.033 0.689 0.471 0.893 0.643 CB 1.452 85 residues pruned to eliminate duplicates Z: 17 15.794 1.822 0.672 0.529 0.938 0.812 CB 1.344 17 residues pruned to eliminate duplicates Z: 7 9.333 1.580 0.978 0.621 0.833 0.667 O 1.305 Z: 25 23.332 2.011 0.743 0.552 1.000 0.708 CA 1.291 25 residues pruned to eliminate duplicates Z: 15 10.167 1.748 0.674 0.578 0.786 0.643 CB 1.097 15 residues pruned to eliminate duplicates Z: 11 12.862 1.929 0.640 0.615 1.000 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 28 14.784 2.032 0.350 0.377 0.815 0.519 CB 1.451 28 residues pruned to eliminate duplicates Z: 30 22.274 1.923 0.762 0.473 0.897 0.586 CA 1.399 30 residues pruned to eliminate duplicates Z: 18 14.779 1.908 0.712 0.401 0.882 0.529 CB 1.380 18 residues pruned to eliminate duplicates Z: 6 9.633 1.728 0.536 0.771 1.000 0.800 CA 1.277 6 residues pruned to eliminate duplicates Z: 19 24.315 2.040 0.960 0.630 0.944 0.667 CA 1.342 19 residues pruned to eliminate duplicates Z: 6 5.628 1.698 0.151 0.863 1.000 0.800 CA 0.944 6 residues pruned to eliminate duplicates Z: 6 12.430 1.832 0.897 0.845 1.000 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 7 5.964 1.665 -0.014 0.657 1.000 0.500 CB 1.281 Z: 9 6.499 1.860 0.674 0.596 0.750 0.500 CA 0.898 9 residues pruned to eliminate duplicates Z: 6 5.426 1.789 0.219 0.847 0.800 0.800 CB 1.032 6 residues pruned to eliminate duplicates Z: 7 6.288 1.781 0.122 0.493 1.000 0.667 CA 1.294 4 residues pruned to eliminate duplicates Z: 39 25.265 2.014 0.532 0.475 0.947 0.526 CA 1.438 39 residues pruned to eliminate duplicates Z: 10 4.279 1.593 0.374 0.324 0.778 0.444 CA 1.017 10 residues pruned to eliminate duplicates Z: 14 6.686 1.621 0.523 0.499 0.769 0.385 CB 0.978 14 residues pruned to eliminate duplicates Z: 25 23.253 1.997 0.689 0.558 1.000 0.833 CA 1.330 25 residues pruned to eliminate duplicates Z: 16 11.568 1.709 0.574 0.536 0.867 0.533 CB 1.237 11 residues pruned to eliminate duplicates Z: 19 13.034 1.899 0.656 0.507 0.833 0.556 CB 1.164 19 residues pruned to eliminate duplicates Z: 8 3.571 1.564 0.075 0.588 0.857 0.857 CB 0.861 Z: 82 36.391 2.001 0.702 0.430 0.901 0.519 CA 1.417 82 residues pruned to eliminate duplicates Z: 29 19.288 1.845 0.648 0.461 0.929 0.607 CA 1.344 29 residues pruned to eliminate duplicates Z: 7 2.980 1.401 -0.050 0.716 0.833 0.833 N 0.903 7 residues pruned to eliminate duplicates Z: 9 9.953 1.898 0.409 0.725 0.875 0.625 CA 1.228 9 residues pruned to eliminate duplicates Z: 26 10.368 1.628 0.510 0.372 0.840 0.520 CB 1.152 28 residues pruned to eliminate duplicates Z: 38 19.823 1.999 0.625 0.402 0.838 0.514 CB 1.328 38 residues pruned to eliminate duplicates Z: 6 5.538 2.013 0.232 0.462 1.000 0.600 CA 1.038 6 residues pruned to eliminate duplicates Z: 15 13.072 1.860 0.522 0.558 1.000 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 21 20.571 1.903 0.810 0.576 0.900 0.550 CA 1.379 21 residues pruned to eliminate duplicates Z: 14 7.356 1.546 0.628 0.333 0.846 0.462 CB 1.150 Z: 8 7.192 1.757 0.954 0.569 0.714 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 8 7.036 1.629 0.130 0.749 1.000 0.857 C 1.157 9 residues pruned to eliminate duplicates Z: 23 18.705 1.957 0.736 0.463 0.864 0.545 CB 1.412 23 residues pruned to eliminate duplicates Z: 8 6.465 1.728 0.590 0.414 1.000 0.286 CA 0.973 7 residues pruned to eliminate duplicates Z: 23 16.744 2.035 0.592 0.427 0.773 0.500 CB 1.538 23 residues pruned to eliminate duplicates Z: 6 4.878 1.590 0.218 0.389 1.000 0.600 N 1.267 6 residues pruned to eliminate duplicates Z: 7 9.152 1.824 0.069 0.810 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 37 21.839 2.060 0.540 0.419 0.889 0.528 CB 1.405 37 residues pruned to eliminate duplicates Z: 6 4.353 1.645 0.359 0.667 1.000 0.800 CA 0.746 Z: 15 12.145 1.756 0.759 0.561 0.929 0.571 N 1.067 9 residues pruned to eliminate duplicates Z: 13 10.248 1.938 0.990 0.501 0.833 0.417 CB 0.919 13 residues pruned to eliminate duplicates Z: 18 12.710 1.869 0.745 0.364 0.824 0.471 CA 1.328 18 residues pruned to eliminate duplicates Z: 12 12.637 1.878 0.566 0.558 0.909 0.636 CB 1.347 16 residues pruned to eliminate duplicates Z: 6 3.658 1.333 0.919 0.553 0.800 0.600 CA 0.759 Z: 9 3.601 1.689 0.052 0.405 0.750 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 8 4.641 1.795 -0.286 0.660 1.000 0.714 CB 1.181 Z: 6 4.105 1.543 0.494 0.442 1.000 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 9 6.277 1.710 1.104 0.394 0.625 0.375 CA 1.104 Z: 14 3.832 1.581 0.298 0.326 0.692 0.538 CB 0.906 8 residues pruned to eliminate duplicates Z: 7 4.571 1.296 0.324 0.501 1.000 0.667 CA 1.086 Z: 47 27.278 1.985 0.680 0.415 0.913 0.609 CA 1.443 47 residues pruned to eliminate duplicates Z: 7 10.370 1.902 0.696 0.679 1.000 1.000 CA 1.113 7 residues pruned to eliminate duplicates Z: 43 39.335 2.030 0.917 0.605 0.929 0.667 CA 1.520 43 residues pruned to eliminate duplicates Z: 24 18.744 1.920 0.837 0.484 0.826 0.696 CA 1.363 24 residues pruned to eliminate duplicates Z: 31 22.816 1.985 0.870 0.440 0.900 0.667 CA 1.326 20 residues pruned to eliminate duplicates Z: 8 7.835 2.118 0.560 0.447 0.714 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 8 11.406 1.938 1.023 0.550 0.857 0.571 CA 1.222 8 residues pruned to eliminate duplicates Z: 41 26.697 2.009 0.514 0.578 0.925 0.675 CA 1.393 36 residues pruned to eliminate duplicates Z: 24 14.546 1.945 0.522 0.319 0.870 0.565 CB 1.438 24 residues pruned to eliminate duplicates Z: 11 6.553 1.701 -0.197 0.748 0.900 0.900 CB 1.352 Z: 22 15.132 2.008 0.410 0.462 0.905 0.524 CB 1.341 22 residues pruned to eliminate duplicates Z: 9 6.498 1.708 0.113 0.889 1.000 0.875 CB 0.870 Z: 10 8.328 1.825 0.492 0.339 0.889 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 7 4.146 1.595 -0.066 0.549 1.000 0.667 N 1.083 Z: 12 17.167 2.009 0.856 0.533 1.000 0.636 CA 1.344 12 residues pruned to eliminate duplicates Z: 56 38.553 2.064 0.825 0.508 0.945 0.636 CA 1.448 56 residues pruned to eliminate duplicates Z: 67 36.201 2.054 0.759 0.462 0.879 0.576 CB 1.459 67 residues pruned to eliminate duplicates Z: 31 22.531 1.953 0.767 0.434 0.900 0.633 CA 1.419 31 residues pruned to eliminate duplicates 6 0.734 1.384 0.405 0.506 0.800 0.800 CB 0.210 ? Z: 48 27.907 1.948 0.610 0.515 0.936 0.766 CA 1.366 48 residues pruned to eliminate duplicates Z: 23 18.234 2.074 0.718 0.325 0.909 0.500 CA 1.454 23 residues pruned to eliminate duplicates Z: 15 9.795 1.731 0.587 0.441 0.786 0.429 CA 1.289 15 residues pruned to eliminate duplicates Z: 8 13.071 1.914 0.742 0.664 1.000 0.429 CB 1.273 8 residues pruned to eliminate duplicates Z: 42 21.748 1.923 0.625 0.487 0.829 0.659 CA 1.328 42 residues pruned to eliminate duplicates Z: 6 4.536 1.540 0.770 0.299 0.800 0.800 CA 1.164 Z: 28 29.061 2.025 0.975 0.663 0.926 0.704 CB 1.298 28 residues pruned to eliminate duplicates Z: 9 6.785 1.676 0.232 0.465 0.875 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 17 17.847 1.885 0.681 0.589 0.938 0.562 CA 1.379 17 residues pruned to eliminate duplicates Z: 7 8.276 1.867 -0.108 0.803 1.000 0.833 C 1.557 7 residues pruned to eliminate duplicates Z: 39 25.748 2.037 0.709 0.481 0.895 0.474 CA 1.367 39 residues pruned to eliminate duplicates Z: 34 26.009 1.998 0.798 0.461 0.939 0.636 CB 1.397 20 residues pruned to eliminate duplicates Z: 9 6.205 1.707 -0.304 0.835 1.000 0.875 C 1.383 9 residues pruned to eliminate duplicates Z: 27 19.125 1.898 0.590 0.532 0.846 0.731 CB 1.423 27 residues pruned to eliminate duplicates Z: 24 19.854 1.948 0.953 0.531 0.826 0.565 CB 1.277 24 residues pruned to eliminate duplicates Z: 10 5.056 1.792 0.575 0.362 0.667 0.556 CA 1.038 10 residues pruned to eliminate duplicates Z: 13 12.609 1.910 0.984 0.478 0.833 0.667 CB 1.179 12 residues pruned to eliminate duplicates Z: 11 7.095 1.570 0.407 0.455 0.900 0.700 CA 1.182 Z: 56 21.751 1.921 0.372 0.401 0.855 0.545 CB 1.445 56 residues pruned to eliminate duplicates Z: 7 3.854 1.620 0.756 0.332 0.833 0.500 CA 0.798 7 residues pruned to eliminate duplicates Z: 20 23.503 2.161 0.620 0.605 0.947 0.684 CA 1.472 20 residues pruned to eliminate duplicates Z: 38 30.478 2.090 0.641 0.551 0.919 0.649 CB 1.514 38 residues pruned to eliminate duplicates Z: 18 21.943 2.039 0.927 0.603 0.882 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 20 20.755 2.049 0.647 0.544 0.947 0.579 CA 1.426 20 residues pruned to eliminate duplicates Z: 7 3.819 1.690 -0.063 0.563 0.667 0.500 CB 1.391 Z: 9 5.323 1.766 0.430 0.314 0.875 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 9 5.398 1.682 0.207 0.612 0.750 0.625 C 1.127 9 residues pruned to eliminate duplicates Z: 53 26.378 1.989 0.608 0.425 0.865 0.558 CB 1.429 53 residues pruned to eliminate duplicates Z: 18 9.421 1.862 0.494 0.352 0.765 0.412 CB 1.261 18 residues pruned to eliminate duplicates Z: 64 38.268 2.132 0.717 0.481 0.905 0.524 CA 1.483 64 residues pruned to eliminate duplicates Z: 10 10.552 1.792 0.724 0.689 1.000 0.556 CA 0.957 19 residues pruned to eliminate duplicates Z: 8 9.701 1.859 0.325 0.711 1.000 0.571 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 5.776 1.703 0.084 0.489 1.000 0.600 N 1.415 6 residues pruned to eliminate duplicates Z: 20 19.438 1.855 0.763 0.512 0.947 0.526 CA 1.422 20 residues pruned to eliminate duplicates Z: 16 14.381 1.844 0.716 0.616 0.867 0.600 CB 1.213 16 residues pruned to eliminate duplicates Z: 19 12.251 1.952 0.526 0.372 0.944 0.389 CA 1.177 19 residues pruned to eliminate duplicates Z: 43 25.167 2.026 0.669 0.444 0.857 0.595 CB 1.419 43 residues pruned to eliminate duplicates Z: 7 5.020 1.383 0.854 0.639 1.000 0.667 CB 0.702 7 residues pruned to eliminate duplicates Z: 15 22.321 1.845 1.204 0.621 0.929 0.571 CB 1.409 15 residues pruned to eliminate duplicates Z: 12 4.997 1.698 0.300 0.265 0.727 0.273 CB 1.226 12 residues pruned to eliminate duplicates Z: 9 7.195 1.738 -0.254 0.849 1.000 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 5.606 1.448 0.951 0.832 0.800 0.200 C 0.833 Z: 7 8.314 1.605 0.678 0.698 1.000 0.667 CA 1.052 Z: 28 29.979 1.995 0.846 0.612 0.926 0.519 CB 1.522 28 residues pruned to eliminate duplicates Z: 58 37.172 2.017 0.763 0.481 0.930 0.509 CA 1.518 58 residues pruned to eliminate duplicates Z: 11 3.988 1.580 0.221 0.287 0.600 0.300 N 1.384 Z: 42 26.257 1.960 0.670 0.458 0.902 0.585 CA 1.450 42 residues pruned to eliminate duplicates Z: 6 5.170 1.772 0.576 0.663 0.800 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 7 7.783 1.799 0.807 0.446 1.000 0.833 CA 1.033 Z: 9 6.745 1.518 0.765 0.720 0.875 0.750 CB 0.833 8 residues pruned to eliminate duplicates Z: 15 8.735 1.694 0.614 0.421 0.857 0.571 CB 1.082 15 residues pruned to eliminate duplicates Z: 6 2.976 1.736 0.379 0.286 0.600 0.400 CA 1.179 6 residues pruned to eliminate duplicates Z: 10 4.256 1.593 0.167 0.428 0.889 0.556 N 0.926 Z: 7 4.045 1.337 0.434 0.367 1.000 0.833 CA 0.994 Z: 12 8.109 1.868 0.795 0.420 0.818 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 27 11.888 1.783 0.494 0.341 0.846 0.500 CA 1.230 27 residues pruned to eliminate duplicates Z: 8 4.717 1.674 -0.020 0.634 0.857 0.571 O 1.118 5 residues pruned to eliminate duplicates Z: 11 7.565 1.652 -0.107 0.754 0.900 0.700 N 1.437 10 residues pruned to eliminate duplicates Z: 12 13.230 1.700 0.967 0.612 0.909 0.727 CB 1.180 7 residues pruned to eliminate duplicates Z: 15 10.669 1.894 0.484 0.396 1.000 0.357 CA 1.133 15 residues pruned to eliminate duplicates Z: 12 3.719 1.302 0.403 0.310 0.727 0.455 CB 1.043 20 residues pruned to eliminate duplicates Z: 7 7.614 1.890 0.601 0.691 1.000 0.667 CB 0.863 Z: 11 7.972 1.637 0.725 0.540 0.800 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 9 2.447 1.530 -0.066 0.291 0.875 0.500 CB 0.875 9 residues pruned to eliminate duplicates Z: 15 8.515 1.773 0.384 0.418 0.786 0.571 CB 1.287 15 residues pruned to eliminate duplicates Z: 12 22.060 2.131 0.597 0.786 1.000 0.818 CA 1.520 12 residues pruned to eliminate duplicates Z: 9 7.553 1.698 0.858 0.599 0.875 0.500 CB 0.880 17 residues pruned to eliminate duplicates 6 1.650 1.437 0.022 0.364 0.600 0.400 CB 0.969 ? Z: 8 6.753 1.633 0.009 0.871 1.000 0.714 CA 1.130 7 residues pruned to eliminate duplicates Z: 7 4.908 1.849 -0.107 0.834 1.000 0.500 CB 0.910 7 residues pruned to eliminate duplicates Z: 11 6.079 1.514 0.251 0.402 1.000 0.700 CB 1.124 Z: 9 8.367 1.789 0.174 0.608 0.875 0.500 C 1.453 10 residues pruned to eliminate duplicates Z: 7 5.723 2.017 0.641 0.379 0.833 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 15 8.533 1.698 0.428 0.440 0.786 0.429 CB 1.274 Z: 54 26.315 1.991 0.548 0.477 0.906 0.642 CA 1.325 54 residues pruned to eliminate duplicates Z: 23 16.670 1.987 0.754 0.421 0.909 0.455 CA 1.218 23 residues pruned to eliminate duplicates Z: 10 6.266 1.722 -0.007 0.741 1.000 0.667 CB 0.985 10 residues pruned to eliminate duplicates Z: 11 9.415 1.736 0.640 0.668 0.900 0.600 CA 0.994 11 residues pruned to eliminate duplicates Z: 53 30.565 2.010 0.536 0.539 0.942 0.692 CA 1.402 53 residues pruned to eliminate duplicates Z: 10 11.409 1.815 0.560 0.427 1.000 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 88 40.819 2.054 0.762 0.463 0.908 0.598 CB 1.382 88 residues pruned to eliminate duplicates Z: 6 3.973 1.404 0.164 0.755 1.000 0.600 CB 0.867 Z: 31 18.746 1.940 0.363 0.502 0.900 0.567 CB 1.435 31 residues pruned to eliminate duplicates Z: 24 24.644 1.991 0.798 0.545 1.000 0.826 CA 1.374 24 residues pruned to eliminate duplicates Z: 53 26.819 1.970 0.593 0.460 0.942 0.654 CB 1.310 53 residues pruned to eliminate duplicates Z: 9 2.806 1.611 0.230 0.326 0.625 0.250 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 3.127 1.715 0.171 0.467 0.800 0.600 CB 0.901 Z: 19 5.265 1.568 0.304 0.342 0.722 0.444 CB 0.998 12 residues pruned to eliminate duplicates Z: 21 22.325 2.036 0.791 0.451 1.000 0.600 CA 1.440 21 residues pruned to eliminate duplicates Z: 6 2.904 1.523 0.228 0.517 0.600 0.600 C 1.138 6 residues pruned to eliminate duplicates Z: 10 4.276 1.441 0.053 0.468 1.000 0.667 CB 0.971 11 residues pruned to eliminate duplicates Z: 6 5.158 1.691 0.382 0.461 0.800 0.600 CB 1.283 5 residues pruned to eliminate duplicates Z: 10 5.880 1.689 -0.172 0.660 0.889 0.889 CB 1.358 10 residues pruned to eliminate duplicates Z: 8 3.157 1.563 0.349 0.476 0.714 0.286 CB 0.812 8 residues pruned to eliminate duplicates Z: 10 3.250 1.633 -0.130 0.427 0.889 0.556 CB 0.926 10 residues pruned to eliminate duplicates Z: 28 18.924 1.967 0.812 0.450 0.815 0.593 CA 1.321 28 residues pruned to eliminate duplicates Z: 8 7.230 1.469 0.272 0.875 1.000 0.857 CA 1.063 8 residues pruned to eliminate duplicates Z: 7 7.153 1.670 0.546 0.468 1.000 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 30 27.652 2.032 0.826 0.495 0.931 0.690 CA 1.493 30 residues pruned to eliminate duplicates Z: 30 11.979 1.758 0.663 0.313 0.828 0.552 CB 1.130 30 residues pruned to eliminate duplicates Z: 14 9.596 1.843 0.438 0.380 0.846 0.846 CA 1.349 14 residues pruned to eliminate duplicates Z: 12 17.057 1.899 0.769 0.606 1.000 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 27 15.060 1.892 0.624 0.344 0.885 0.615 CA 1.288 27 residues pruned to eliminate duplicates 6 1.920 1.437 -0.172 0.549 1.000 0.800 CB 0.688 ? 6 1.355 1.295 -0.041 0.523 1.000 0.400 N 0.477 ? Z: 7 5.016 1.484 0.620 0.409 0.833 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 5.390 1.682 0.059 0.431 0.778 0.667 CB 1.393 Z: 15 16.456 2.010 0.708 0.477 0.929 0.571 CA 1.412 15 residues pruned to eliminate duplicates Z: 6 5.694 1.624 0.628 0.755 1.000 0.400 CB 0.768 Z: 8 10.723 1.888 0.812 0.573 1.000 0.714 CA 1.104 8 residues pruned to eliminate duplicates Z: 8 2.860 1.367 0.192 0.349 0.857 0.429 CB 0.911 Z: 8 7.730 1.829 0.501 0.533 1.000 0.857 CB 1.030 Z: 12 8.784 1.860 0.281 0.482 0.909 0.455 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 4.003 1.542 0.802 0.358 0.714 0.571 CB 0.889 8 residues pruned to eliminate duplicates Z: 11 5.187 1.433 0.191 0.491 0.900 0.700 CB 1.078 Z: 27 18.600 1.820 0.549 0.538 0.923 0.538 CB 1.350 26 residues pruned to eliminate duplicates Z: 7 5.026 1.802 0.539 0.358 0.833 0.833 CA 1.034 7 residues pruned to eliminate duplicates Z: 7 2.498 1.497 0.657 0.431 0.833 0.333 CB 0.530 Z: 7 2.131 1.439 0.150 0.519 1.000 0.500 CB 0.516 Z: 9 7.088 1.700 0.375 0.526 0.875 0.750 CB 1.194 9 residues pruned to eliminate duplicates Z: 13 13.606 1.824 0.632 0.648 0.917 0.500 CA 1.254 25 residues pruned to eliminate duplicates Z: 13 5.504 1.748 0.118 0.327 0.833 0.417 CB 1.179 13 residues pruned to eliminate duplicates Z: 9 12.222 1.694 0.956 0.814 1.000 0.875 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 5.251 2.045 0.605 0.370 0.800 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 2.428 1.604 -0.085 0.289 1.000 0.400 CB 0.938 6 1.771 1.390 0.946 0.341 0.400 0.400 CB 0.871 ? Z: 9 7.337 1.684 0.188 0.650 0.875 0.500 C 1.288 9 residues pruned to eliminate duplicates Z: 6 6.118 1.597 0.521 0.695 0.800 0.800 N 1.178 Z: 10 17.537 1.841 0.817 0.748 1.000 1.000 CA 1.401 10 residues pruned to eliminate duplicates Z: 7 10.097 1.877 1.181 0.678 0.833 0.833 CA 1.025 7 residues pruned to eliminate duplicates Z: 26 25.332 2.054 0.970 0.539 0.880 0.480 CA 1.369 26 residues pruned to eliminate duplicates Z: 14 6.398 1.623 0.430 0.343 0.769 0.231 CB 1.180 5 residues pruned to eliminate duplicates Z: 20 15.446 1.951 0.615 0.425 0.842 0.579 N 1.443 20 residues pruned to eliminate duplicates Z: 9 5.313 1.682 0.347 0.455 0.750 0.375 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 4.859 1.417 0.225 0.443 1.000 0.714 CA 1.123 8 residues pruned to eliminate duplicates Z: 6 2.522 1.848 -0.028 0.254 0.600 0.400 CB 1.389 Z: 22 16.932 1.890 0.472 0.537 0.905 0.524 CB 1.416 72 residues pruned to eliminate duplicates Z: 12 14.806 1.889 0.689 0.673 0.909 0.727 CA 1.313 12 residues pruned to eliminate duplicates Z: 71 30.914 1.955 0.547 0.469 0.929 0.629 CB 1.357 71 residues pruned to eliminate duplicates Z: 37 26.903 2.012 0.618 0.528 0.917 0.611 CB 1.462 37 residues pruned to eliminate duplicates Z: 8 5.514 1.705 -0.134 0.430 1.000 0.429 CA 1.519 10 residues pruned to eliminate duplicates Z: 22 20.174 1.814 0.901 0.547 0.810 0.619 CA 1.506 22 residues pruned to eliminate duplicates Z: 6 5.287 1.397 0.373 0.867 1.000 1.000 CA 0.902 6 residues pruned to eliminate duplicates Z: 6 4.274 1.618 0.504 0.405 0.800 0.800 CB 1.084 32 residues pruned to eliminate duplicates Z: 24 20.300 1.911 0.669 0.607 0.957 0.609 CA 1.254 24 residues pruned to eliminate duplicates Z: 8 8.470 1.718 0.809 0.470 0.857 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 39 32.183 1.993 0.762 0.514 1.000 0.658 CA 1.467 46 residues pruned to eliminate duplicates 6 0.928 1.488 0.208 0.298 0.600 0.400 CB 0.482 ? Z: 13 13.508 2.045 0.634 0.493 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 12 6.648 1.476 0.827 0.555 0.727 0.636 CB 0.969 Z: 6 3.785 1.243 0.778 0.549 0.800 0.600 O 0.912 Z: 8 7.411 1.593 0.607 0.726 0.714 0.286 CB 1.250 8 residues pruned to eliminate duplicates Z: 12 20.071 1.980 1.059 0.686 0.909 0.818 CA 1.377 12 residues pruned to eliminate duplicates Z: 12 4.184 1.480 0.189 0.423 0.727 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 10 4.455 1.469 0.356 0.459 0.778 0.556 CB 0.999 Z: 28 21.718 1.902 0.771 0.549 0.926 0.778 CA 1.277 15 residues pruned to eliminate duplicates Z: 7 2.792 1.408 0.085 0.409 0.833 0.500 CB 0.985 Z: 6 3.639 1.544 -0.046 0.658 0.800 0.800 N 1.192 6 residues pruned to eliminate duplicates Z: 28 20.767 2.035 0.442 0.482 0.926 0.593 CB 1.498 28 residues pruned to eliminate duplicates Z: 18 13.318 1.787 0.530 0.549 0.882 0.647 CA 1.277 23 residues pruned to eliminate duplicates Z: 57 29.821 1.993 0.573 0.481 0.929 0.625 CA 1.395 57 residues pruned to eliminate duplicates Z: 6 3.553 1.588 0.308 0.312 0.800 0.200 CA 1.177 6 residues pruned to eliminate duplicates Z: 6 5.178 1.590 0.177 0.357 1.000 0.400 CA 1.444 Using tripeptides from previous cycle as seeds Z: 11 7.497 1.800 0.601 0.494 0.900 0.600 CB 0.919 8 residues pruned to eliminate duplicates Z: 7 7.728 1.771 0.655 0.697 0.833 0.667 CA 1.079 7 residues pruned to eliminate duplicates Z: 12 10.236 1.727 0.607 0.543 0.909 0.636 CA 1.173 12 residues pruned to eliminate duplicates Z: 6 5.092 1.817 0.180 0.602 0.800 0.400 CA 1.205 6 residues pruned to eliminate duplicates Z: 18 13.438 1.832 0.822 0.457 0.882 0.588 CB 1.156 18 residues pruned to eliminate duplicates Z: 16 14.280 1.876 0.787 0.459 0.867 0.667 CA 1.323 20 residues pruned to eliminate duplicates Z: 9 8.919 1.884 0.760 0.534 0.875 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 17 12.763 1.909 0.561 0.440 0.875 0.625 CA 1.302 17 residues pruned to eliminate duplicates Z: 19 12.835 1.886 0.676 0.441 0.833 0.556 CB 1.220 19 residues pruned to eliminate duplicates Z: 20 13.513 1.848 0.662 0.471 0.947 0.684 CB 1.097 20 residues pruned to eliminate duplicates Z: 19 11.246 1.790 0.620 0.409 0.778 0.444 CA 1.293 19 residues pruned to eliminate duplicates Z: 10 8.826 1.911 0.525 0.407 1.000 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 28 9.884 1.687 0.386 0.385 0.852 0.593 CB 1.079 28 residues pruned to eliminate duplicates Z: 17 12.075 1.807 0.546 0.528 0.812 0.625 CB 1.293 16 residues pruned to eliminate duplicates Z: 7 3.476 1.580 0.632 0.283 0.667 0.167 O 1.054 7 residues pruned to eliminate duplicates Z: 9 7.049 1.852 0.568 0.405 0.875 0.375 CA 1.083 9 residues pruned to eliminate duplicates Z: 8 8.407 1.820 0.592 0.574 0.714 0.571 CB 1.430 8 residues pruned to eliminate duplicates Z: 6 5.328 1.844 0.573 0.470 0.600 0.600 CA 1.413 6 residues pruned to eliminate duplicates Z: 36 22.943 1.926 0.641 0.515 0.857 0.486 CB 1.411 36 residues pruned to eliminate duplicates Z: 13 16.069 1.894 0.730 0.565 0.917 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 20 12.715 1.853 0.545 0.563 0.789 0.421 CB 1.215 20 residues pruned to eliminate duplicates Z: 15 15.062 1.891 0.664 0.689 0.857 0.643 CB 1.255 15 residues pruned to eliminate duplicates Z: 14 14.462 1.922 0.609 0.633 0.846 0.538 CB 1.353 14 residues pruned to eliminate duplicates Z: 26 20.650 1.904 0.767 0.545 0.800 0.480 CA 1.469 26 residues pruned to eliminate duplicates Z: 20 14.846 1.870 0.602 0.574 0.842 0.526 CB 1.257 20 residues pruned to eliminate duplicates Z: 14 18.402 1.957 0.813 0.678 0.923 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 15 17.869 1.967 0.696 0.671 0.929 0.571 CB 1.316 15 residues pruned to eliminate duplicates Z: 15 15.790 1.924 0.684 0.605 0.929 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 22 13.355 1.825 0.539 0.562 0.810 0.619 CB 1.207 22 residues pruned to eliminate duplicates Z: 23 16.780 1.769 0.940 0.470 0.864 0.500 CA 1.244 23 residues pruned to eliminate duplicates Z: 9 3.778 1.717 0.333 0.330 0.500 0.250 CB 1.406 9 residues pruned to eliminate duplicates Z: 28 17.877 1.889 0.723 0.540 0.778 0.630 CB 1.307 28 residues pruned to eliminate duplicates Z: 21 14.910 1.804 0.647 0.528 0.900 0.450 CB 1.213 21 residues pruned to eliminate duplicates Z: 67 36.987 2.103 0.784 0.452 0.879 0.561 CA 1.450 67 residues pruned to eliminate duplicates Z: 16 5.699 1.745 0.449 0.187 0.800 0.400 CB 1.059 16 residues pruned to eliminate duplicates Z: 14 8.752 2.005 0.621 0.257 0.769 0.538 CA 1.283 14 residues pruned to eliminate duplicates Z: 14 7.241 1.731 0.660 0.393 0.846 0.538 CB 0.925 14 residues pruned to eliminate duplicates Z: 11 10.771 1.972 0.520 0.497 0.900 0.800 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 9.285 1.950 0.257 0.502 0.900 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 80 45.901 2.100 0.810 0.501 0.924 0.620 CA 1.469 80 residues pruned to eliminate duplicates Z: 79 44.638 2.116 0.782 0.501 0.910 0.577 CA 1.471 79 residues pruned to eliminate duplicates Z: 84 46.349 2.080 0.764 0.493 0.940 0.590 CA 1.486 84 residues pruned to eliminate duplicates Z: 79 34.350 2.046 0.640 0.435 0.910 0.564 CA 1.361 79 residues pruned to eliminate duplicates Z: 83 44.546 2.101 0.774 0.478 0.915 0.573 CA 1.475 83 residues pruned to eliminate duplicates Z: 27 26.857 2.172 0.944 0.509 0.846 0.577 CA 1.462 27 residues pruned to eliminate duplicates Z: 59 41.096 2.159 0.848 0.514 0.897 0.552 CA 1.488 59 residues pruned to eliminate duplicates Z: 40 31.575 2.118 0.840 0.518 0.897 0.538 CA 1.419 40 residues pruned to eliminate duplicates Z: 77 38.557 2.109 0.715 0.451 0.868 0.539 CA 1.481 77 residues pruned to eliminate duplicates Z: 66 39.278 2.140 0.724 0.466 0.923 0.585 CA 1.481 66 residues pruned to eliminate duplicates Z: 35 27.046 2.167 0.656 0.494 0.912 0.353 CA 1.426 35 residues pruned to eliminate duplicates Z: 64 41.329 2.124 0.782 0.505 0.905 0.603 CA 1.513 64 residues pruned to eliminate duplicates Z: 80 44.755 2.091 0.814 0.500 0.899 0.608 CA 1.477 80 residues pruned to eliminate duplicates Z: 65 39.561 2.111 0.797 0.491 0.906 0.625 CA 1.451 65 residues pruned to eliminate duplicates Z: 57 39.932 2.149 0.778 0.511 0.911 0.554 CA 1.517 57 residues pruned to eliminate duplicates Z: 57 39.007 2.169 0.813 0.520 0.875 0.571 CA 1.484 57 residues pruned to eliminate duplicates Z: 45 29.632 2.076 0.817 0.452 0.909 0.455 CB 1.369 45 residues pruned to eliminate duplicates Z: 53 42.921 2.158 0.815 0.527 0.962 0.615 CA 1.539 53 residues pruned to eliminate duplicates Z: 65 42.438 2.126 0.814 0.487 0.906 0.594 CA 1.538 65 residues pruned to eliminate duplicates Z: 67 41.448 2.114 0.847 0.486 0.894 0.515 CA 1.483 67 residues pruned to eliminate duplicates Z: 44 29.796 2.044 0.821 0.463 0.860 0.535 CA 1.473 44 residues pruned to eliminate duplicates Z: 52 40.577 2.101 0.830 0.535 0.922 0.686 CA 1.550 52 residues pruned to eliminate duplicates Z: 66 41.852 2.098 0.755 0.485 0.954 0.615 CA 1.502 66 residues pruned to eliminate duplicates Z: 63 42.755 2.120 0.852 0.493 0.935 0.613 CA 1.489 63 residues pruned to eliminate duplicates Z: 63 44.791 2.144 0.802 0.504 0.935 0.565 CA 1.567 63 residues pruned to eliminate duplicates Z: 35 26.939 2.105 0.810 0.469 0.853 0.618 CA 1.467 35 residues pruned to eliminate duplicates Z: 65 43.560 2.111 0.835 0.502 0.938 0.625 CA 1.497 65 residues pruned to eliminate duplicates Z: 76 44.527 2.136 0.804 0.477 0.933 0.600 CA 1.463 76 residues pruned to eliminate duplicates Z: 20 13.382 1.985 0.639 0.330 0.842 0.368 CA 1.349 20 residues pruned to eliminate duplicates Z: 70 43.719 2.125 0.813 0.481 0.942 0.594 CA 1.479 70 residues pruned to eliminate duplicates Z: 112 46.984 2.107 0.759 0.453 0.892 0.541 CA 1.416 112 residues pruned to eliminate duplicates Z: 27 31.691 2.203 0.860 0.537 0.962 0.615 CA 1.521 27 residues pruned to eliminate duplicates Z: 51 36.229 2.132 0.759 0.478 0.900 0.560 CA 1.552 51 residues pruned to eliminate duplicates Z: 63 44.099 2.121 0.806 0.507 0.952 0.548 CA 1.526 63 residues pruned to eliminate duplicates Z: 64 45.008 2.106 0.801 0.501 0.952 0.587 CA 1.568 64 residues pruned to eliminate duplicates Z: 40 32.735 2.058 0.877 0.449 0.974 0.590 CA 1.468 40 residues pruned to eliminate duplicates Z: 41 29.186 2.007 0.746 0.439 0.950 0.550 CA 1.476 41 residues pruned to eliminate duplicates Z: 39 31.148 2.066 0.774 0.476 0.947 0.658 CA 1.492 39 residues pruned to eliminate duplicates Z: 42 31.162 2.027 0.773 0.451 0.976 0.610 CA 1.459 42 residues pruned to eliminate duplicates Z: 67 39.658 2.090 0.794 0.456 0.924 0.424 CA 1.474 67 residues pruned to eliminate duplicates Z: 39 32.183 2.056 0.826 0.477 0.974 0.605 CA 1.462 39 residues pruned to eliminate duplicates Z: 37 30.613 2.083 0.695 0.497 0.972 0.583 CA 1.492 37 residues pruned to eliminate duplicates Z: 39 31.041 2.053 0.794 0.458 0.947 0.605 CA 1.505 39 residues pruned to eliminate duplicates Z: 68 40.599 2.077 0.739 0.474 0.970 0.582 CA 1.452 68 residues pruned to eliminate duplicates Z: 61 46.637 2.154 0.928 0.553 0.917 0.700 CA 1.502 61 residues pruned to eliminate duplicates Z: 39 27.284 1.967 0.611 0.459 0.974 0.684 CA 1.496 39 residues pruned to eliminate duplicates Z: 42 30.718 2.035 0.759 0.435 0.976 0.634 CA 1.470 42 residues pruned to eliminate duplicates Z: 38 28.718 2.074 0.680 0.450 0.973 0.568 CA 1.466 38 residues pruned to eliminate duplicates Z: 38 32.563 2.088 0.796 0.492 0.973 0.568 CA 1.479 38 residues pruned to eliminate duplicates Z: 26 31.326 2.120 0.961 0.504 0.960 0.520 CA 1.563 26 residues pruned to eliminate duplicates Z: 40 30.786 2.027 0.721 0.456 0.949 0.667 CA 1.558 40 residues pruned to eliminate duplicates Z: 61 31.200 1.949 0.775 0.400 0.933 0.533 CB 1.386 61 residues pruned to eliminate duplicates Z: 26 31.373 2.123 0.952 0.544 0.920 0.720 CA 1.577 26 residues pruned to eliminate duplicates Z: 28 26.506 2.054 0.729 0.498 0.926 0.593 CA 1.555 28 residues pruned to eliminate duplicates Z: 45 28.889 2.060 0.693 0.455 0.909 0.500 CA 1.438 45 residues pruned to eliminate duplicates Z: 40 31.112 2.049 0.783 0.464 0.949 0.615 CA 1.492 40 residues pruned to eliminate duplicates Z: 38 31.940 2.085 0.843 0.499 0.946 0.676 CA 1.445 38 residues pruned to eliminate duplicates Z: 53 30.102 2.007 0.668 0.427 0.981 0.596 CA 1.371 53 residues pruned to eliminate duplicates Z: 71 33.106 2.035 0.725 0.419 0.914 0.557 CA 1.342 71 residues pruned to eliminate duplicates Z: 39 28.925 2.050 0.756 0.443 0.947 0.579 CA 1.460 39 residues pruned to eliminate duplicates Z: 53 31.491 2.008 0.671 0.457 0.962 0.519 CA 1.413 53 residues pruned to eliminate duplicates Z: 39 29.423 2.028 0.754 0.475 0.974 0.579 CA 1.414 39 residues pruned to eliminate duplicates Z: 69 34.482 2.048 0.742 0.428 0.912 0.529 CA 1.385 69 residues pruned to eliminate duplicates Z: 38 30.604 2.083 0.810 0.474 0.946 0.541 CA 1.448 38 residues pruned to eliminate duplicates Z: 12 10.264 1.958 0.547 0.380 0.818 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 11 10.747 2.034 0.684 0.302 0.900 0.500 CA 1.375 11 residues pruned to eliminate duplicates Z: 38 32.397 2.099 0.705 0.478 1.000 0.649 CA 1.522 38 residues pruned to eliminate duplicates Z: 11 7.850 2.000 0.307 0.252 0.900 0.400 CA 1.404 11 residues pruned to eliminate duplicates Z: 21 19.292 2.097 0.517 0.458 0.900 0.700 CA 1.573 21 residues pruned to eliminate duplicates Z: 73 36.529 2.054 0.653 0.440 0.931 0.611 CA 1.451 73 residues pruned to eliminate duplicates Z: 12 13.052 2.074 0.476 0.505 0.909 0.818 CA 1.407 12 residues pruned to eliminate duplicates Z: 19 11.234 1.911 0.656 0.331 0.778 0.611 CB 1.294 19 residues pruned to eliminate duplicates Z: 14 10.639 1.934 0.572 0.435 0.769 0.615 CA 1.350 14 residues pruned to eliminate duplicates Z: 49 22.099 1.957 0.705 0.374 0.812 0.479 CA 1.346 49 residues pruned to eliminate duplicates Z: 15 11.643 1.955 0.401 0.391 0.929 0.643 CA 1.373 15 residues pruned to eliminate duplicates Z: 41 18.815 2.037 0.369 0.319 0.875 0.400 CB 1.489 41 residues pruned to eliminate duplicates Z: 15 15.405 2.018 0.721 0.381 0.929 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 81 35.574 2.035 0.692 0.400 0.900 0.538 CA 1.425 81 residues pruned to eliminate duplicates Z: 17 12.119 2.039 0.437 0.393 0.812 0.562 CA 1.425 17 residues pruned to eliminate duplicates Z: 51 30.350 2.068 0.674 0.425 0.900 0.680 CA 1.490 51 residues pruned to eliminate duplicates Z: 72 36.421 2.084 0.638 0.459 0.901 0.606 CA 1.464 72 residues pruned to eliminate duplicates Z: 25 19.098 2.046 0.755 0.328 0.958 0.583 CA 1.368 25 residues pruned to eliminate duplicates Z: 60 33.284 2.047 0.746 0.391 0.932 0.559 CA 1.461 60 residues pruned to eliminate duplicates Z: 36 25.067 2.105 0.773 0.412 0.914 0.543 CA 1.361 36 residues pruned to eliminate duplicates Z: 60 35.004 2.089 0.696 0.428 0.949 0.661 CA 1.460 60 residues pruned to eliminate duplicates Z: 114 48.624 2.101 0.674 0.455 0.947 0.575 CA 1.438 114 residues pruned to eliminate duplicates Z: 58 37.893 2.051 0.829 0.424 0.965 0.649 CA 1.501 58 residues pruned to eliminate duplicates Z: 32 18.616 2.029 0.607 0.285 0.871 0.452 CA 1.500 32 residues pruned to eliminate duplicates Z: 34 26.361 2.046 0.882 0.441 0.879 0.515 CA 1.441 34 residues pruned to eliminate duplicates Z: 35 23.493 2.033 0.676 0.373 0.912 0.500 CA 1.485 35 residues pruned to eliminate duplicates Z: 30 19.686 2.011 0.646 0.392 0.931 0.586 CA 1.330 30 residues pruned to eliminate duplicates Z: 11 11.217 1.982 0.524 0.410 1.000 0.300 CA 1.291 11 residues pruned to eliminate duplicates Z: 38 20.296 1.896 0.802 0.388 0.811 0.486 CA 1.356 38 residues pruned to eliminate duplicates Z: 13 12.051 2.099 0.740 0.428 0.833 0.500 CA 1.232 13 residues pruned to eliminate duplicates Z: 18 16.220 1.935 0.570 0.466 1.000 0.471 CA 1.341 18 residues pruned to eliminate duplicates Z: 14 12.181 1.948 0.610 0.480 0.769 0.615 CA 1.428 14 residues pruned to eliminate duplicates Z: 15 15.044 1.964 0.762 0.410 0.929 0.429 CA 1.375 15 residues pruned to eliminate duplicates Z: 12 10.096 1.860 0.561 0.502 0.818 0.545 N 1.279 12 residues pruned to eliminate duplicates Z: 11 11.352 1.937 0.804 0.502 0.900 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 17 14.973 1.792 0.850 0.478 0.875 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 15 8.483 1.693 0.777 0.336 0.786 0.500 CA 1.147 15 residues pruned to eliminate duplicates Z: 6 2.794 1.413 0.572 0.258 0.800 0.200 CA 0.928 7 residues pruned to eliminate duplicates Z: 7 3.451 1.388 1.445 0.308 0.667 0.333 N 0.771 8 residues pruned to eliminate duplicates Z: 6 4.090 1.618 0.947 0.355 0.800 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 17 10.997 1.935 0.661 0.452 0.812 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 12 14.306 1.986 0.863 0.570 0.909 0.818 CB 1.199 12 residues pruned to eliminate duplicates Z: 9 10.152 1.996 1.140 0.487 0.875 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 12 11.879 1.966 0.895 0.493 0.818 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 10.733 1.954 0.771 0.389 0.714 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 12 11.885 1.997 0.923 0.434 0.818 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 11 13.658 2.047 1.111 0.439 0.900 0.700 CB 1.182 11 residues pruned to eliminate duplicates Z: 14 9.545 1.832 0.919 0.345 0.846 0.538 CB 1.053 14 residues pruned to eliminate duplicates Z: 11 12.671 1.954 0.775 0.527 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 17 20.421 1.941 0.920 0.523 1.000 0.688 CB 1.340 17 residues pruned to eliminate duplicates Z: 14 17.158 2.075 0.658 0.452 1.000 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 18 16.612 1.886 0.695 0.513 0.941 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 47 28.694 1.943 0.701 0.497 0.935 0.587 CA 1.374 47 residues pruned to eliminate duplicates Z: 21 16.370 1.829 0.622 0.463 1.000 0.650 CB 1.282 21 residues pruned to eliminate duplicates Z: 18 17.885 1.951 0.702 0.462 1.000 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 17 14.376 1.926 0.702 0.399 0.875 0.625 CB 1.394 17 residues pruned to eliminate duplicates Z: 39 32.966 2.109 0.724 0.525 0.947 0.632 CB 1.514 39 residues pruned to eliminate duplicates Z: 17 15.218 1.823 0.739 0.378 1.000 0.562 CB 1.368 17 residues pruned to eliminate duplicates Z: 40 26.559 2.033 0.765 0.454 0.872 0.590 CB 1.426 40 residues pruned to eliminate duplicates Z: 39 33.013 2.071 0.786 0.552 0.947 0.605 CB 1.453 39 residues pruned to eliminate duplicates Z: 38 26.260 2.043 0.490 0.535 0.973 0.676 CB 1.409 38 residues pruned to eliminate duplicates Z: 26 36.119 2.198 0.858 0.600 0.960 0.680 CA 1.676 26 residues pruned to eliminate duplicates Z: 39 35.006 2.090 0.851 0.542 0.947 0.711 CB 1.486 39 residues pruned to eliminate duplicates Z: 29 28.301 2.042 0.776 0.530 0.964 0.536 CA 1.484 29 residues pruned to eliminate duplicates Z: 27 28.408 2.080 0.898 0.516 0.885 0.423 CB 1.570 27 residues pruned to eliminate duplicates Z: 38 37.288 2.115 0.908 0.571 0.946 0.649 CB 1.499 38 residues pruned to eliminate duplicates Z: 6 7.681 1.658 0.662 0.428 1.000 0.800 CA 1.342 6 residues pruned to eliminate duplicates Z: 36 37.350 2.083 0.959 0.587 0.914 0.629 CA 1.556 36 residues pruned to eliminate duplicates Z: 22 24.751 2.167 0.778 0.472 0.952 0.571 CA 1.514 22 residues pruned to eliminate duplicates Z: 31 28.540 2.039 0.751 0.574 0.900 0.633 CA 1.510 31 residues pruned to eliminate duplicates Z: 40 33.039 2.083 0.692 0.545 0.949 0.615 CB 1.515 40 residues pruned to eliminate duplicates Z: 26 28.439 2.102 0.800 0.550 0.920 0.560 CB 1.557 26 residues pruned to eliminate duplicates Z: 40 31.663 2.052 0.774 0.533 0.949 0.641 CB 1.421 40 residues pruned to eliminate duplicates Z: 12 23.439 2.250 0.699 0.583 1.000 0.818 CB 1.707 12 residues pruned to eliminate duplicates Z: 14 19.885 2.162 0.608 0.569 0.923 0.615 CA 1.608 14 residues pruned to eliminate duplicates Z: 13 28.703 2.116 0.883 0.802 1.000 0.833 CA 1.598 13 residues pruned to eliminate duplicates Z: 23 31.382 2.155 0.931 0.624 0.909 0.727 CA 1.573 23 residues pruned to eliminate duplicates Z: 12 25.832 2.192 0.839 0.784 1.000 0.818 CA 1.505 12 residues pruned to eliminate duplicates Z: 24 33.077 2.173 0.938 0.586 0.957 0.478 CA 1.577 24 residues pruned to eliminate duplicates Z: 14 24.850 2.128 0.868 0.678 0.923 0.769 CB 1.594 14 residues pruned to eliminate duplicates Z: 13 25.034 2.045 0.775 0.722 1.000 0.667 CA 1.629 13 residues pruned to eliminate duplicates Z: 15 26.505 2.030 1.010 0.674 0.929 0.714 CA 1.593 15 residues pruned to eliminate duplicates Z: 15 16.304 1.975 0.594 0.560 0.929 0.500 CA 1.406 15 residues pruned to eliminate duplicates Z: 60 38.014 2.034 0.666 0.520 0.915 0.627 CB 1.565 60 residues pruned to eliminate duplicates Z: 31 32.760 2.035 0.755 0.577 0.967 0.633 CA 1.609 31 residues pruned to eliminate duplicates Z: 45 40.020 2.032 0.901 0.574 0.886 0.659 CA 1.640 45 residues pruned to eliminate duplicates Z: 25 21.464 1.899 0.726 0.557 0.875 0.542 CA 1.445 25 residues pruned to eliminate duplicates Z: 22 20.692 1.890 0.680 0.507 0.952 0.667 CB 1.484 22 residues pruned to eliminate duplicates Z: 20 23.777 1.998 0.750 0.562 0.947 0.684 CB 1.551 20 residues pruned to eliminate duplicates Z: 6 5.262 1.583 0.771 0.281 0.800 0.600 O 1.345 6 residues pruned to eliminate duplicates Z: 21 20.320 1.914 0.631 0.550 0.950 0.750 CB 1.459 21 residues pruned to eliminate duplicates Z: 20 20.280 1.945 0.608 0.578 0.895 0.579 CB 1.543 20 residues pruned to eliminate duplicates Z: 21 18.330 1.918 0.592 0.499 0.900 0.600 CA 1.493 21 residues pruned to eliminate duplicates Z: 14 8.834 1.843 0.533 0.394 0.769 0.538 CA 1.260 13 residues pruned to eliminate duplicates Z: 8 7.116 1.600 0.750 0.474 0.857 0.571 CA 1.151 8 residues pruned to eliminate duplicates Z: 34 29.279 2.002 0.895 0.525 0.848 0.606 CA 1.545 36 residues pruned to eliminate duplicates Z: 6 8.382 1.605 0.751 0.568 1.000 0.200 O 1.249 6 residues pruned to eliminate duplicates Z: 21 22.353 1.902 0.910 0.558 0.950 0.700 CA 1.369 21 residues pruned to eliminate duplicates Z: 26 19.444 1.904 0.704 0.460 0.880 0.560 CA 1.419 26 residues pruned to eliminate duplicates Z: 20 18.727 1.981 0.654 0.503 0.947 0.684 CA 1.380 20 residues pruned to eliminate duplicates Z: 33 26.442 1.971 0.829 0.510 0.844 0.531 CA 1.523 33 residues pruned to eliminate duplicates Z: 11 8.378 1.857 0.708 0.358 0.800 0.500 CA 1.217 11 residues pruned to eliminate duplicates Z: 10 9.983 1.777 0.761 0.611 0.889 0.556 CA 1.076 10 residues pruned to eliminate duplicates Z: 10 14.010 1.929 0.696 0.728 1.000 0.778 CA 1.163 10 residues pruned to eliminate duplicates Z: 11 8.207 1.711 0.628 0.572 0.900 0.500 CA 0.965 11 residues pruned to eliminate duplicates Z: 11 11.229 1.759 0.890 0.724 0.900 0.800 CA 0.970 11 residues pruned to eliminate duplicates Z: 20 19.952 1.947 0.834 0.534 0.947 0.632 CA 1.308 28 residues pruned to eliminate duplicates Z: 7 5.719 1.728 0.819 0.465 0.833 0.667 CA 0.924 Z: 9 5.574 1.281 0.715 0.512 0.875 0.500 CA 1.012 6 residues pruned to eliminate duplicates Z: 6 3.257 1.323 1.033 0.456 0.800 0.600 CA 0.709 6 residues pruned to eliminate duplicates Z: 14 19.752 1.986 0.990 0.639 0.923 0.538 CA 1.319 14 residues pruned to eliminate duplicates Z: 23 15.510 1.856 0.825 0.422 0.864 0.500 CB 1.227 23 residues pruned to eliminate duplicates Z: 17 16.707 1.925 0.748 0.554 0.875 0.562 CB 1.346 17 residues pruned to eliminate duplicates Z: 18 12.022 1.896 0.697 0.478 0.765 0.471 CB 1.212 18 residues pruned to eliminate duplicates Z: 16 13.916 1.991 0.660 0.441 0.867 0.400 CA 1.334 16 residues pruned to eliminate duplicates Z: 29 17.706 1.843 0.775 0.500 0.857 0.464 CB 1.194 29 residues pruned to eliminate duplicates Z: 20 12.809 1.876 0.642 0.437 0.842 0.474 CB 1.209 20 residues pruned to eliminate duplicates Z: 28 18.847 1.879 0.840 0.446 0.852 0.519 CA 1.302 39 residues pruned to eliminate duplicates 7 1.976 1.720 0.113 0.098 0.667 0.333 CB 1.056 ? Z: 11 2.118 1.551 0.459 0.168 0.800 0.200 CA 0.553 11 residues pruned to eliminate duplicates Z: 9 3.675 1.525 0.566 0.225 0.875 0.375 CA 0.857 9 residues pruned to eliminate duplicates Z: 11 7.631 1.878 0.517 0.395 0.900 0.400 CA 1.051 11 residues pruned to eliminate duplicates Z: 26 20.190 1.870 0.778 0.491 0.960 0.480 CA 1.276 26 residues pruned to eliminate duplicates Z: 11 12.118 1.964 0.750 0.564 0.800 0.700 CA 1.310 11 residues pruned to eliminate duplicates Z: 15 11.773 1.859 0.645 0.434 0.857 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 10 10.810 2.016 0.963 0.611 0.778 0.778 CB 1.054 10 residues pruned to eliminate duplicates Z: 13 8.892 1.973 0.592 0.436 0.833 0.167 CA 1.047 13 residues pruned to eliminate duplicates Z: 8 8.172 1.900 0.618 0.441 1.000 0.143 CA 1.068 8 residues pruned to eliminate duplicates Z: 17 9.369 1.829 0.565 0.244 0.875 0.312 CA 1.257 17 residues pruned to eliminate duplicates Z: 17 7.075 1.900 0.443 0.244 0.688 0.312 CB 1.261 17 residues pruned to eliminate duplicates Z: 57 32.497 2.026 0.748 0.488 0.911 0.589 CA 1.363 57 residues pruned to eliminate duplicates Z: 106 39.873 2.004 0.657 0.428 0.895 0.562 CA 1.410 106 residues pruned to eliminate duplicates Z: 58 31.325 2.038 0.734 0.491 0.860 0.649 CB 1.378 58 residues pruned to eliminate duplicates Z: 58 31.442 2.018 0.617 0.496 0.930 0.632 CB 1.379 58 residues pruned to eliminate duplicates Z: 26 21.633 2.052 0.557 0.608 0.880 0.720 CB 1.389 26 residues pruned to eliminate duplicates Z: 44 20.660 1.899 0.671 0.472 0.767 0.651 CB 1.331 44 residues pruned to eliminate duplicates Z: 51 33.932 2.037 0.632 0.561 0.960 0.720 CA 1.418 51 residues pruned to eliminate duplicates Z: 64 34.079 2.008 0.672 0.492 0.937 0.635 CB 1.376 64 residues pruned to eliminate duplicates Z: 35 21.556 2.032 0.626 0.503 0.824 0.529 CB 1.355 35 residues pruned to eliminate duplicates Z: 49 28.469 2.002 0.653 0.544 0.896 0.646 CA 1.327 49 residues pruned to eliminate duplicates Z: 60 32.723 2.000 0.693 0.515 0.932 0.627 CA 1.331 60 residues pruned to eliminate duplicates Z: 103 39.204 1.999 0.687 0.455 0.853 0.588 CA 1.413 103 residues pruned to eliminate duplicates Z: 83 37.479 2.001 0.703 0.481 0.915 0.683 CB 1.353 83 residues pruned to eliminate duplicates Z: 35 23.284 1.970 0.679 0.518 0.912 0.588 CA 1.301 35 residues pruned to eliminate duplicates Z: 60 31.460 1.990 0.678 0.510 0.898 0.593 CA 1.353 60 residues pruned to eliminate duplicates Z: 61 30.667 1.990 0.608 0.473 0.933 0.567 CB 1.362 61 residues pruned to eliminate duplicates Z: 70 32.328 2.029 0.586 0.448 0.870 0.667 CA 1.466 70 residues pruned to eliminate duplicates Z: 60 34.912 2.006 0.685 0.502 0.966 0.695 CB 1.390 60 residues pruned to eliminate duplicates Z: 51 29.820 2.005 0.570 0.512 0.940 0.640 CB 1.408 51 residues pruned to eliminate duplicates Z: 39 25.925 1.995 0.601 0.490 0.974 0.632 CA 1.366 39 residues pruned to eliminate duplicates Z: 38 26.015 2.010 0.619 0.525 0.919 0.703 CA 1.395 38 residues pruned to eliminate duplicates Z: 42 23.065 1.945 0.665 0.458 0.902 0.683 CA 1.286 42 residues pruned to eliminate duplicates Z: 41 25.230 1.986 0.665 0.475 0.925 0.725 CB 1.338 41 residues pruned to eliminate duplicates Z: 35 23.469 1.907 0.559 0.611 0.971 0.647 CB 1.255 35 residues pruned to eliminate duplicates Z: 39 27.191 2.003 0.699 0.480 0.974 0.632 CA 1.358 39 residues pruned to eliminate duplicates Z: 85 37.594 2.004 0.659 0.452 0.917 0.607 CA 1.413 85 residues pruned to eliminate duplicates Z: 42 24.655 1.937 0.624 0.502 0.927 0.585 CA 1.318 42 residues pruned to eliminate duplicates Z: 85 35.517 2.009 0.649 0.419 0.929 0.619 CB 1.371 85 residues pruned to eliminate duplicates Z: 59 32.545 2.021 0.556 0.512 0.966 0.586 CB 1.392 59 residues pruned to eliminate duplicates Z: 53 29.478 2.000 0.684 0.499 0.904 0.654 CA 1.344 53 residues pruned to eliminate duplicates Z: 60 29.492 1.987 0.604 0.489 0.915 0.593 CB 1.331 60 residues pruned to eliminate duplicates Z: 41 23.006 1.930 0.606 0.446 0.925 0.600 CB 1.341 41 residues pruned to eliminate duplicates Z: 25 23.520 2.021 0.738 0.567 0.958 0.833 CA 1.336 25 residues pruned to eliminate duplicates Z: 74 35.650 1.983 0.688 0.470 0.904 0.658 CB 1.422 74 residues pruned to eliminate duplicates Z: 88 37.254 2.001 0.700 0.474 0.908 0.667 CB 1.327 88 residues pruned to eliminate duplicates Z: 32 18.119 1.904 0.583 0.436 0.871 0.548 CB 1.324 32 residues pruned to eliminate duplicates Z: 38 24.836 1.992 0.701 0.454 0.919 0.676 CA 1.374 38 residues pruned to eliminate duplicates Z: 27 23.416 1.970 0.741 0.503 0.923 0.769 CA 1.447 27 residues pruned to eliminate duplicates Z: 25 25.318 2.028 0.721 0.578 1.000 0.833 CA 1.373 25 residues pruned to eliminate duplicates Z: 27 21.305 1.938 0.723 0.547 0.962 0.769 CA 1.243 27 residues pruned to eliminate duplicates Z: 82 41.258 2.026 0.688 0.522 0.914 0.642 CA 1.434 82 residues pruned to eliminate duplicates Z: 50 30.905 2.016 0.650 0.517 0.939 0.694 CB 1.390 50 residues pruned to eliminate duplicates Z: 25 21.331 1.994 0.673 0.522 0.917 0.708 CA 1.393 25 residues pruned to eliminate duplicates Z: 30 25.210 1.971 0.754 0.506 0.966 0.759 CA 1.394 30 residues pruned to eliminate duplicates Z: 26 22.668 1.990 0.836 0.548 0.920 0.680 CA 1.287 26 residues pruned to eliminate duplicates Z: 52 31.789 2.005 0.618 0.573 0.941 0.725 CA 1.358 52 residues pruned to eliminate duplicates Z: 75 37.243 1.988 0.705 0.521 0.905 0.716 CA 1.382 75 residues pruned to eliminate duplicates Z: 41 25.554 1.979 0.705 0.525 0.900 0.600 CA 1.299 41 residues pruned to eliminate duplicates Z: 42 23.044 1.941 0.487 0.475 0.951 0.707 CA 1.345 42 residues pruned to eliminate duplicates Z: 37 28.149 1.970 0.622 0.617 0.944 0.722 CA 1.391 37 residues pruned to eliminate duplicates Z: 25 24.572 1.984 0.803 0.628 0.958 0.833 CA 1.297 25 residues pruned to eliminate duplicates Z: 47 34.427 2.006 0.795 0.560 0.957 0.739 CA 1.391 47 residues pruned to eliminate duplicates Z: 61 33.168 1.988 0.696 0.533 0.900 0.683 CA 1.366 61 residues pruned to eliminate duplicates Z: 64 35.299 2.045 0.687 0.484 0.937 0.651 CA 1.400 64 residues pruned to eliminate duplicates Z: 36 25.558 2.047 0.631 0.555 0.971 0.743 CA 1.263 36 residues pruned to eliminate duplicates Z: 79 38.331 2.006 0.718 0.477 0.923 0.667 CA 1.397 79 residues pruned to eliminate duplicates Z: 71 38.570 2.027 0.786 0.500 0.914 0.686 CA 1.393 71 residues pruned to eliminate duplicates Z: 6 5.645 1.700 0.472 0.351 1.000 0.400 CA 1.185 Z: 7 7.623 1.532 0.957 0.443 1.000 0.500 CA 1.101 7 residues pruned to eliminate duplicates Z: 39 26.294 1.993 0.746 0.524 0.921 0.737 CA 1.300 45 residues pruned to eliminate duplicates Z: 71 39.177 2.019 0.770 0.523 0.929 0.686 CA 1.379 71 residues pruned to eliminate duplicates Z: 63 33.442 1.992 0.598 0.516 0.919 0.677 CA 1.428 63 residues pruned to eliminate duplicates Z: 28 19.002 1.984 0.601 0.433 0.926 0.593 CA 1.333 28 residues pruned to eliminate duplicates Z: 60 34.534 1.999 0.619 0.539 0.949 0.644 CB 1.408 60 residues pruned to eliminate duplicates Z: 62 33.434 1.993 0.633 0.517 0.918 0.721 CA 1.409 62 residues pruned to eliminate duplicates Z: 71 35.187 2.015 0.666 0.449 0.914 0.671 CB 1.445 71 residues pruned to eliminate duplicates Z: 25 17.896 2.041 0.507 0.408 0.875 0.542 CA 1.494 25 residues pruned to eliminate duplicates Z: 38 19.869 1.946 0.632 0.373 0.865 0.432 CA 1.362 38 residues pruned to eliminate duplicates Z: 39 23.301 1.972 0.574 0.413 0.947 0.526 CB 1.408 31 residues pruned to eliminate duplicates Z: 6 3.151 1.600 0.840 0.352 1.000 0.800 CA 0.562 6 residues pruned to eliminate duplicates Z: 60 35.615 1.971 0.755 0.480 0.949 0.678 CB 1.441 60 residues pruned to eliminate duplicates Z: 82 38.690 2.020 0.570 0.492 0.951 0.642 CA 1.436 82 residues pruned to eliminate duplicates Z: 36 22.349 2.010 0.610 0.385 0.914 0.514 CB 1.443 36 residues pruned to eliminate duplicates Z: 38 22.694 2.056 0.534 0.394 0.919 0.541 CB 1.439 38 residues pruned to eliminate duplicates Z: 13 14.268 2.187 0.907 0.248 0.917 0.667 CA 1.441 13 residues pruned to eliminate duplicates Z: 13 13.822 2.164 0.743 0.280 0.917 0.667 CA 1.480 13 residues pruned to eliminate duplicates Z: 32 19.337 2.040 0.640 0.368 0.839 0.516 CB 1.426 32 residues pruned to eliminate duplicates Z: 22 15.258 2.040 0.656 0.282 0.905 0.429 CB 1.393 22 residues pruned to eliminate duplicates Z: 35 20.291 1.987 0.749 0.376 0.853 0.559 CB 1.340 35 residues pruned to eliminate duplicates Z: 40 24.412 1.985 0.669 0.460 0.897 0.590 CB 1.369 40 residues pruned to eliminate duplicates Z: 35 20.317 1.989 0.692 0.402 0.912 0.500 CA 1.258 35 residues pruned to eliminate duplicates Z: 30 17.299 1.957 0.646 0.402 0.862 0.483 CB 1.282 30 residues pruned to eliminate duplicates Z: 70 37.159 2.036 0.700 0.471 0.957 0.638 CA 1.392 70 residues pruned to eliminate duplicates Z: 12 11.744 2.033 0.649 0.440 0.909 0.545 CA 1.236 12 residues pruned to eliminate duplicates Z: 39 25.168 2.032 0.664 0.444 0.921 0.553 CA 1.388 39 residues pruned to eliminate duplicates Z: 24 15.995 1.946 0.622 0.441 0.870 0.652 CB 1.292 24 residues pruned to eliminate duplicates Z: 7 7.868 2.059 0.455 0.353 1.000 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 29 15.759 1.967 0.664 0.357 0.857 0.393 CB 1.240 29 residues pruned to eliminate duplicates Z: 83 33.717 1.995 0.580 0.454 0.902 0.585 CA 1.372 83 residues pruned to eliminate duplicates Z: 15 12.010 1.840 0.645 0.456 0.857 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 39 23.699 1.959 0.668 0.431 0.895 0.553 CA 1.412 39 residues pruned to eliminate duplicates Z: 24 8.733 1.779 0.457 0.318 0.783 0.348 CB 1.098 24 residues pruned to eliminate duplicates Z: 79 32.789 1.961 0.639 0.447 0.897 0.628 CA 1.358 79 residues pruned to eliminate duplicates Z: 30 15.711 1.836 0.715 0.449 0.862 0.517 CB 1.132 30 residues pruned to eliminate duplicates Z: 78 33.933 1.987 0.628 0.449 0.935 0.584 CA 1.347 78 residues pruned to eliminate duplicates Z: 46 26.306 1.985 0.618 0.449 0.889 0.578 CB 1.448 46 residues pruned to eliminate duplicates Z: 20 10.165 1.894 0.376 0.440 0.789 0.526 CB 1.205 20 residues pruned to eliminate duplicates Z: 20 12.167 1.960 0.505 0.425 0.842 0.579 CB 1.214 20 residues pruned to eliminate duplicates Z: 20 14.861 1.959 0.523 0.419 0.947 0.632 CB 1.312 20 residues pruned to eliminate duplicates Z: 16 10.441 1.736 0.554 0.402 0.867 0.400 CB 1.279 16 residues pruned to eliminate duplicates 7 0.860 1.335 0.235 0.109 0.500 0.167 CB 0.700 ? Z: 16 7.538 1.891 0.401 0.320 0.667 0.400 CB 1.344 16 residues pruned to eliminate duplicates Z: 62 25.000 1.964 0.650 0.364 0.852 0.410 CB 1.341 62 residues pruned to eliminate duplicates Z: 14 7.445 1.887 0.553 0.351 0.692 0.538 CB 1.195 14 residues pruned to eliminate duplicates Z: 9 11.339 2.153 0.613 0.481 0.750 0.750 CB 1.568 9 residues pruned to eliminate duplicates Z: 40 17.323 1.985 0.496 0.342 0.795 0.487 CB 1.396 21 residues pruned to eliminate duplicates Z: 42 27.837 2.062 0.803 0.413 0.829 0.585 CA 1.545 22 residues pruned to eliminate duplicates Z: 6 3.270 1.626 0.818 0.461 0.800 0.800 CB 0.644 Z: 7 5.876 1.559 0.705 0.398 1.000 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 17 11.904 1.732 0.732 0.533 0.875 0.688 CA 1.098 17 residues pruned to eliminate duplicates 7 1.798 1.558 0.426 0.204 0.500 0.167 CB 0.938 ? Z: 6 3.074 1.744 0.386 0.155 0.800 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 10 7.838 2.216 0.497 0.337 0.667 0.556 CB 1.411 10 residues pruned to eliminate duplicates Z: 49 26.701 2.120 0.521 0.450 0.875 0.542 CB 1.438 49 residues pruned to eliminate duplicates Z: 53 27.368 2.039 0.584 0.442 0.885 0.635 CB 1.411 53 residues pruned to eliminate duplicates Z: 51 27.464 2.028 0.648 0.446 0.860 0.420 CB 1.429 51 residues pruned to eliminate duplicates Z: 43 23.876 2.073 0.429 0.449 0.905 0.476 CB 1.448 43 residues pruned to eliminate duplicates Z: 45 24.930 2.074 0.561 0.422 0.864 0.568 CB 1.458 45 residues pruned to eliminate duplicates Z: 46 24.260 2.029 0.523 0.440 0.889 0.578 CB 1.401 46 residues pruned to eliminate duplicates Z: 44 28.812 2.073 0.639 0.472 0.930 0.558 CB 1.430 44 residues pruned to eliminate duplicates Z: 51 28.038 2.095 0.524 0.436 0.900 0.520 CB 1.474 51 residues pruned to eliminate duplicates Z: 38 24.896 2.028 0.601 0.443 0.919 0.568 CB 1.455 38 residues pruned to eliminate duplicates Z: 46 26.340 2.063 0.614 0.460 0.889 0.556 CB 1.381 46 residues pruned to eliminate duplicates Z: 62 26.943 2.012 0.581 0.415 0.836 0.590 CB 1.416 62 residues pruned to eliminate duplicates Z: 32 26.210 2.101 0.551 0.492 0.968 0.548 CB 1.504 32 residues pruned to eliminate duplicates Z: 48 21.972 2.031 0.465 0.407 0.830 0.532 CB 1.431 48 residues pruned to eliminate duplicates Z: 46 25.013 2.029 0.568 0.396 0.911 0.533 CB 1.436 46 residues pruned to eliminate duplicates Z: 47 28.331 2.020 0.516 0.470 0.935 0.522 CB 1.504 47 residues pruned to eliminate duplicates Z: 54 22.814 2.018 0.587 0.383 0.811 0.472 CB 1.365 54 residues pruned to eliminate duplicates Z: 27 20.262 2.148 0.517 0.450 0.846 0.538 CB 1.518 27 residues pruned to eliminate duplicates Z: 43 25.769 1.966 0.755 0.438 0.881 0.571 CB 1.394 43 residues pruned to eliminate duplicates Z: 63 26.715 1.996 0.523 0.429 0.839 0.548 CB 1.432 63 residues pruned to eliminate duplicates Z: 56 27.174 2.052 0.641 0.432 0.873 0.527 CB 1.337 56 residues pruned to eliminate duplicates Z: 61 28.691 2.025 0.587 0.434 0.867 0.500 CB 1.423 61 residues pruned to eliminate duplicates Z: 36 21.529 2.052 0.651 0.380 0.800 0.457 CA 1.525 36 residues pruned to eliminate duplicates Z: 49 23.577 1.957 0.513 0.384 0.938 0.604 CB 1.387 49 residues pruned to eliminate duplicates Z: 56 23.527 1.953 0.571 0.395 0.873 0.564 CB 1.324 56 residues pruned to eliminate duplicates Z: 21 16.154 2.107 0.460 0.394 0.850 0.500 CB 1.546 21 residues pruned to eliminate duplicates Z: 18 14.058 2.050 0.624 0.425 0.706 0.588 CB 1.569 18 residues pruned to eliminate duplicates Z: 48 24.738 1.991 0.585 0.451 0.872 0.511 CB 1.378 48 residues pruned to eliminate duplicates Z: 65 27.094 1.988 0.496 0.404 0.922 0.562 CB 1.366 65 residues pruned to eliminate duplicates Z: 41 17.382 1.961 0.357 0.363 0.875 0.525 CB 1.368 41 residues pruned to eliminate duplicates Z: 38 24.995 2.027 0.538 0.494 0.919 0.514 CB 1.443 38 residues pruned to eliminate duplicates Z: 44 26.168 2.051 0.568 0.478 0.860 0.558 CB 1.473 44 residues pruned to eliminate duplicates Z: 49 26.808 2.085 0.653 0.438 0.833 0.521 CB 1.436 49 residues pruned to eliminate duplicates Z: 38 26.686 2.060 0.580 0.484 0.919 0.649 CB 1.489 38 residues pruned to eliminate duplicates Z: 20 15.688 2.093 0.561 0.384 0.842 0.526 CB 1.481 20 residues pruned to eliminate duplicates Z: 32 17.823 1.962 0.613 0.363 0.839 0.677 CA 1.398 32 residues pruned to eliminate duplicates Z: 57 23.743 1.958 0.571 0.412 0.893 0.643 CB 1.267 57 residues pruned to eliminate duplicates Z: 22 20.707 2.174 0.649 0.439 0.857 0.524 CB 1.566 22 residues pruned to eliminate duplicates Z: 36 17.975 1.976 0.532 0.386 0.857 0.600 CB 1.322 36 residues pruned to eliminate duplicates Z: 8 6.743 1.983 0.380 0.326 0.857 0.429 CB 1.316 8 residues pruned to eliminate duplicates Z: 16 9.331 1.824 0.297 0.385 0.867 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 6 7.430 2.057 0.504 0.392 0.800 0.800 CB 1.505 6 residues pruned to eliminate duplicates Z: 24 14.004 2.060 0.557 0.370 0.783 0.478 CB 1.337 24 residues pruned to eliminate duplicates Z: 16 6.893 1.741 0.425 0.260 0.800 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 12 7.064 1.765 0.170 0.464 1.000 0.545 CB 1.069 12 residues pruned to eliminate duplicates Z: 19 9.438 1.898 0.377 0.276 0.889 0.389 CB 1.234 19 residues pruned to eliminate duplicates Z: 11 4.786 1.596 0.496 0.308 0.900 0.500 CA 0.872 11 residues pruned to eliminate duplicates Z: 9 3.605 1.585 0.069 0.396 1.000 0.250 CA 0.839 9 residues pruned to eliminate duplicates Z: 10 6.358 1.789 0.338 0.492 0.778 0.444 CA 1.148 10 residues pruned to eliminate duplicates Z: 14 5.272 1.647 0.229 0.291 0.846 0.615 CB 1.079 14 residues pruned to eliminate duplicates Z: 13 16.872 2.159 0.796 0.450 0.917 0.583 CA 1.442 13 residues pruned to eliminate duplicates Z: 16 8.381 1.926 0.406 0.293 0.733 0.333 CB 1.374 16 residues pruned to eliminate duplicates Z: 25 13.945 1.981 0.515 0.339 0.792 0.542 CB 1.427 25 residues pruned to eliminate duplicates Z: 16 14.384 1.923 0.865 0.352 0.867 0.533 CB 1.402 16 residues pruned to eliminate duplicates Z: 41 21.760 1.980 0.641 0.373 0.850 0.475 CB 1.426 41 residues pruned to eliminate duplicates Z: 13 9.303 2.067 0.545 0.273 0.750 0.250 CA 1.449 13 residues pruned to eliminate duplicates Z: 42 22.546 2.072 0.601 0.370 0.854 0.512 CB 1.429 42 residues pruned to eliminate duplicates Z: 15 13.396 2.070 0.698 0.346 0.786 0.429 CA 1.533 15 residues pruned to eliminate duplicates Z: 19 13.650 2.028 0.564 0.367 0.833 0.389 CA 1.405 19 residues pruned to eliminate duplicates Z: 15 13.488 2.024 0.662 0.356 0.857 0.500 CB 1.460 15 residues pruned to eliminate duplicates Z: 8 12.307 1.835 0.556 0.731 0.857 0.714 CB 1.543 10 residues pruned to eliminate duplicates Z: 6 4.656 1.515 0.517 0.416 0.800 0.800 CA 1.237 6 residues pruned to eliminate duplicates Z: 14 8.812 1.597 0.638 0.467 0.769 0.615 CA 1.256 14 residues pruned to eliminate duplicates Z: 10 11.063 1.751 0.556 0.634 0.889 0.778 CB 1.342 10 residues pruned to eliminate duplicates Z: 27 18.936 1.977 0.665 0.450 0.885 0.500 CB 1.342 13 residues pruned to eliminate duplicates Z: 7 10.133 1.803 1.049 0.432 1.000 0.333 CA 1.201 7 residues pruned to eliminate duplicates Z: 21 21.721 2.060 0.893 0.481 0.850 0.650 CA 1.493 72 residues pruned to eliminate duplicates Z: 18 20.401 2.134 1.042 0.514 0.882 0.647 CA 1.269 18 residues pruned to eliminate duplicates Z: 28 27.327 2.108 1.009 0.497 0.815 0.630 CA 1.529 28 residues pruned to eliminate duplicates Z: 23 18.446 1.925 0.947 0.429 0.818 0.545 CB 1.381 Z: 6 2.734 1.384 0.979 0.275 0.800 0.400 CB 0.720 Z: 6 3.061 1.585 0.424 0.329 1.000 0.600 CA 0.732 Z: 9 8.544 1.593 0.414 0.574 1.000 0.625 N 1.248 Z: 6 5.826 1.806 0.467 0.478 0.800 0.800 CA 1.256 7 residues pruned to eliminate duplicates Z: 10 3.912 1.551 0.383 0.404 0.667 0.333 CA 1.008 5 residues pruned to eliminate duplicates Z: 7 5.352 1.578 0.567 0.481 0.667 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 53 24.462 2.029 0.754 0.413 0.846 0.519 CB 1.234 53 residues pruned to eliminate duplicates Z: 11 6.655 1.803 0.476 0.288 0.800 0.400 CB 1.255 11 residues pruned to eliminate duplicates Z: 13 8.268 1.855 0.330 0.339 0.917 0.417 CA 1.258 13 residues pruned to eliminate duplicates Z: 9 3.874 1.666 0.481 0.353 0.750 0.500 CA 0.868 9 residues pruned to eliminate duplicates Z: 16 8.820 1.834 0.686 0.325 0.733 0.467 CB 1.218 16 residues pruned to eliminate duplicates 7 1.754 1.538 0.235 0.328 0.500 0.500 CA 0.910 ? Z: 9 3.048 1.580 0.483 0.323 0.625 0.125 CA 0.895 9 residues pruned to eliminate duplicates Z: 30 14.636 1.926 0.604 0.419 0.759 0.552 CB 1.262 30 residues pruned to eliminate duplicates Z: 34 25.852 2.115 0.711 0.472 0.970 0.545 CB 1.318 34 residues pruned to eliminate duplicates Z: 14 12.823 1.987 0.791 0.480 0.846 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 26 18.766 2.095 0.763 0.444 0.880 0.600 CB 1.223 26 residues pruned to eliminate duplicates Z: 35 25.406 2.125 0.826 0.457 0.882 0.500 CB 1.330 35 residues pruned to eliminate duplicates Z: 49 27.893 1.997 0.856 0.433 0.896 0.479 CB 1.300 49 residues pruned to eliminate duplicates Z: 44 26.570 2.026 0.871 0.458 0.860 0.628 CB 1.297 44 residues pruned to eliminate duplicates Z: 37 27.851 2.106 0.834 0.477 0.917 0.528 CB 1.341 37 residues pruned to eliminate duplicates Z: 35 27.356 2.134 0.720 0.505 0.941 0.618 CB 1.350 35 residues pruned to eliminate duplicates Z: 49 23.472 2.002 0.716 0.367 0.917 0.562 CB 1.241 49 residues pruned to eliminate duplicates Z: 16 11.112 1.998 0.605 0.388 0.867 0.400 CB 1.162 16 residues pruned to eliminate duplicates Z: 18 6.131 1.701 0.472 0.222 0.765 0.294 CB 1.076 18 residues pruned to eliminate duplicates Z: 35 27.118 2.094 0.764 0.476 0.941 0.559 CB 1.371 35 residues pruned to eliminate duplicates Z: 41 22.377 2.055 0.652 0.433 0.925 0.600 CB 1.208 41 residues pruned to eliminate duplicates Z: 36 24.945 2.098 0.769 0.486 0.914 0.429 CB 1.261 36 residues pruned to eliminate duplicates Z: 28 16.464 2.016 0.604 0.444 0.852 0.556 CB 1.218 28 residues pruned to eliminate duplicates Z: 29 23.169 2.076 0.712 0.447 0.893 0.571 CB 1.457 29 residues pruned to eliminate duplicates Z: 17 22.052 2.148 0.685 0.523 1.000 0.625 CB 1.488 17 residues pruned to eliminate duplicates Z: 30 25.839 2.097 0.799 0.498 0.931 0.621 CB 1.369 30 residues pruned to eliminate duplicates Z: 17 13.260 2.040 0.517 0.471 0.875 0.688 CB 1.261 17 residues pruned to eliminate duplicates Z: 28 17.762 1.988 0.753 0.384 0.815 0.556 CB 1.361 28 residues pruned to eliminate duplicates Z: 43 27.201 2.042 0.860 0.438 0.929 0.571 CB 1.268 43 residues pruned to eliminate duplicates Z: 18 22.921 2.152 0.778 0.524 0.882 0.529 CA 1.608 18 residues pruned to eliminate duplicates Z: 22 17.032 2.092 0.827 0.418 0.762 0.429 CB 1.390 22 residues pruned to eliminate duplicates Z: 49 22.806 2.002 0.757 0.405 0.833 0.583 CB 1.240 49 residues pruned to eliminate duplicates Z: 14 15.168 1.960 0.820 0.555 0.846 0.462 CA 1.321 14 residues pruned to eliminate duplicates Z: 29 25.967 2.084 0.717 0.502 0.929 0.607 CB 1.475 29 residues pruned to eliminate duplicates Z: 18 21.847 2.103 0.734 0.459 0.941 0.588 CB 1.610 18 residues pruned to eliminate duplicates Z: 44 20.474 1.959 0.656 0.396 0.837 0.465 CB 1.283 44 residues pruned to eliminate duplicates Z: 40 22.519 2.031 0.680 0.435 0.923 0.564 CB 1.224 40 residues pruned to eliminate duplicates Z: 20 21.882 2.106 0.771 0.470 0.895 0.474 CB 1.551 20 residues pruned to eliminate duplicates Z: 28 21.099 2.095 0.617 0.452 0.889 0.481 CB 1.417 28 residues pruned to eliminate duplicates Z: 36 22.141 2.104 0.812 0.480 0.829 0.514 CB 1.209 36 residues pruned to eliminate duplicates Z: 44 25.744 2.038 0.756 0.433 0.884 0.581 CB 1.330 44 residues pruned to eliminate duplicates Z: 44 23.665 2.050 0.794 0.416 0.837 0.419 CB 1.279 44 residues pruned to eliminate duplicates Z: 45 20.986 2.005 0.694 0.387 0.818 0.477 CB 1.284 45 residues pruned to eliminate duplicates Z: 7 2.963 1.851 0.337 0.318 0.667 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 27 17.963 2.026 0.640 0.412 0.846 0.500 CB 1.375 27 residues pruned to eliminate duplicates Z: 8 3.226 1.613 0.478 0.387 0.571 0.429 CB 1.009 544 residues left after pruning, divided into chains as follows: A: 14 B: 168 C: 59 D: 40 E: 176 F: 19 G: 11 H: 57 CC for partial structure against native data = 36.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.409, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.557, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4426 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 804 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.323 2.002 0.846 0.428 0.833 0.417 CA 1.346 B: 19 25.113 2.231 0.780 0.532 0.889 0.556 CA 1.624 C: 38 25.847 2.076 0.645 0.437 0.919 0.514 CA 1.445 D: 25 22.612 1.987 0.669 0.593 1.000 0.792 CB 1.274 E: 29 21.835 1.940 0.523 0.502 0.929 0.571 CA 1.501 F: 38 28.785 2.073 0.727 0.486 0.892 0.649 CA 1.503 38 residues pruned to eliminate duplicates G: 10 10.565 2.011 0.809 0.387 0.778 0.222 CA 1.404 H: 20 20.826 2.027 0.556 0.550 0.947 0.684 CB 1.523 29 residues pruned to eliminate duplicates I: 11 10.823 1.896 0.773 0.558 0.800 0.800 CB 1.203 J: 18 18.370 2.141 0.564 0.464 0.941 0.647 CB 1.467 K: 19 12.790 1.825 0.708 0.565 0.722 0.500 CB 1.257 L: 45 28.729 2.120 0.555 0.477 0.886 0.591 CB 1.517 5 residues pruned to eliminate duplicates M: 22 19.678 2.092 0.591 0.434 0.905 0.571 CB 1.526 23 residues pruned to eliminate duplicates N: 8 12.298 1.940 0.817 0.589 0.857 0.857 N 1.412 7 residues pruned to eliminate duplicates O: 55 33.377 1.990 0.737 0.554 0.926 0.648 CA 1.347 25 residues pruned to eliminate duplicates P: 73 41.605 2.122 0.699 0.491 0.917 0.653 CA 1.497 38 residues pruned to eliminate duplicates Q: 15 22.643 1.991 0.797 0.666 0.929 0.643 CA 1.563 13 residues pruned to eliminate duplicates R: 14 14.385 1.987 0.762 0.427 0.923 0.538 CA 1.332 S: 38 29.356 2.068 0.740 0.464 0.973 0.568 CA 1.430 38 residues pruned to eliminate duplicates T: 31 26.052 2.087 0.577 0.501 0.933 0.533 CB 1.546 31 residues pruned to eliminate duplicates U: 12 15.872 2.016 0.590 0.533 0.909 0.545 CA 1.589 12 residues pruned to eliminate duplicates V: 25 12.841 1.886 0.328 0.406 0.917 0.625 CB 1.260 23 residues pruned to eliminate duplicates W: 39 27.189 2.110 0.729 0.466 0.895 0.605 CB 1.399 20 residues pruned to eliminate duplicates X: 13 15.507 2.014 0.717 0.449 0.917 0.500 CB 1.487 13 residues pruned to eliminate duplicates Y: 104 47.390 2.105 0.727 0.456 0.913 0.602 CA 1.472 73 residues pruned to eliminate duplicates Z: 14 14.701 1.944 0.887 0.455 0.923 0.692 CB 1.262 14 residues pruned to eliminate duplicates Z: 9 7.244 1.848 0.429 0.449 0.750 0.500 CB 1.362 9 residues pruned to eliminate duplicates Z: 12 24.856 2.161 0.773 0.710 0.909 0.727 CB 1.779 14 residues pruned to eliminate duplicates Z: 10 13.472 1.954 1.064 0.604 0.889 0.667 CA 1.134 Z: 6 15.254 2.027 0.543 0.774 1.000 0.800 CA 1.712 Z: 40 23.213 2.038 0.523 0.454 0.846 0.487 CB 1.483 40 residues pruned to eliminate duplicates Z: 13 24.190 2.081 0.862 0.715 0.917 0.833 CA 1.618 12 residues pruned to eliminate duplicates Z: 75 43.809 2.139 0.766 0.503 0.905 0.595 CA 1.485 75 residues pruned to eliminate duplicates Z: 54 25.536 1.967 0.505 0.410 0.887 0.491 CB 1.468 53 residues pruned to eliminate duplicates Z: 19 12.967 2.006 0.540 0.427 0.778 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 71 35.159 2.107 0.582 0.432 0.957 0.586 CA 1.413 71 residues pruned to eliminate duplicates Z: 42 23.432 2.002 0.546 0.418 0.878 0.488 CB 1.467 40 residues pruned to eliminate duplicates Z: 38 22.907 2.089 0.764 0.435 0.811 0.541 CB 1.349 38 residues pruned to eliminate duplicates Z: 51 30.696 2.088 0.599 0.471 0.940 0.660 CA 1.425 51 residues pruned to eliminate duplicates Z: 7 9.952 1.971 0.789 0.489 0.833 0.500 CA 1.398 7 residues pruned to eliminate duplicates Z: 34 26.130 2.044 0.719 0.466 0.970 0.545 CA 1.381 34 residues pruned to eliminate duplicates Z: 9 13.565 2.123 0.789 0.515 0.750 0.625 CA 1.659 Z: 93 45.858 2.090 0.690 0.514 0.935 0.630 CA 1.428 79 residues pruned to eliminate duplicates Z: 53 30.589 2.070 0.573 0.454 0.885 0.558 CB 1.543 56 residues pruned to eliminate duplicates Z: 14 19.327 1.906 1.017 0.438 0.923 0.462 CB 1.611 14 residues pruned to eliminate duplicates Z: 11 10.363 1.987 0.853 0.449 0.700 0.500 CB 1.339 11 residues pruned to eliminate duplicates Z: 21 27.909 1.960 1.011 0.663 0.900 0.750 C 1.512 17 residues pruned to eliminate duplicates Z: 16 16.540 1.913 0.690 0.591 0.933 0.400 CB 1.297 20 residues pruned to eliminate duplicates Z: 65 37.507 2.094 0.719 0.484 0.906 0.578 CA 1.460 65 residues pruned to eliminate duplicates Z: 26 12.076 1.968 0.282 0.335 0.800 0.520 CB 1.434 26 residues pruned to eliminate duplicates Z: 9 4.818 1.637 0.388 0.367 0.875 0.375 CB 0.988 Z: 39 28.744 2.028 0.650 0.447 0.974 0.632 CA 1.512 39 residues pruned to eliminate duplicates Z: 29 21.778 2.016 0.658 0.484 0.857 0.536 CA 1.460 29 residues pruned to eliminate duplicates Z: 25 15.188 2.002 0.314 0.401 0.833 0.500 CA 1.570 25 residues pruned to eliminate duplicates Z: 8 6.035 1.618 0.490 0.341 0.857 0.571 CB 1.312 6 residues pruned to eliminate duplicates Z: 12 4.866 1.667 0.289 0.224 0.909 0.455 CA 1.037 Z: 98 44.438 2.146 0.659 0.468 0.897 0.567 CA 1.460 98 residues pruned to eliminate duplicates Z: 75 44.868 2.123 0.747 0.503 0.946 0.649 CA 1.482 75 residues pruned to eliminate duplicates Z: 21 20.124 1.958 0.782 0.467 0.900 0.650 CA 1.483 21 residues pruned to eliminate duplicates Z: 14 15.985 2.076 0.691 0.597 0.846 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 28 19.917 1.935 0.632 0.466 0.889 0.704 CA 1.414 28 residues pruned to eliminate duplicates Z: 29 21.354 1.978 0.706 0.518 0.857 0.536 CB 1.371 29 residues pruned to eliminate duplicates Z: 13 11.374 1.940 0.552 0.401 0.833 0.417 CA 1.452 13 residues pruned to eliminate duplicates Z: 13 12.703 2.006 0.665 0.434 0.917 0.583 CA 1.282 13 residues pruned to eliminate duplicates Z: 44 29.645 2.046 0.631 0.524 0.860 0.628 CA 1.537 44 residues pruned to eliminate duplicates Z: 23 14.972 2.089 0.501 0.527 0.955 0.591 CB 1.039 23 residues pruned to eliminate duplicates Z: 15 16.916 2.011 0.622 0.523 1.000 0.714 CB 1.355 Z: 20 21.914 2.047 0.532 0.571 0.947 0.684 CA 1.580 20 residues pruned to eliminate duplicates Z: 10 7.526 2.032 0.500 0.545 0.778 0.333 CA 1.012 10 residues pruned to eliminate duplicates Z: 46 24.710 2.081 0.445 0.441 0.889 0.511 CB 1.465 46 residues pruned to eliminate duplicates Z: 26 13.535 1.989 0.676 0.302 0.840 0.480 CB 1.205 Z: 7 11.574 2.052 0.964 0.500 0.833 0.667 CA 1.407 7 residues pruned to eliminate duplicates Z: 69 39.879 2.146 0.710 0.478 0.941 0.529 CA 1.432 69 residues pruned to eliminate duplicates Z: 10 16.363 1.991 0.730 0.646 0.889 0.889 CB 1.555 10 residues pruned to eliminate duplicates Z: 37 24.915 2.063 0.717 0.526 0.917 0.611 CB 1.246 37 residues pruned to eliminate duplicates Z: 45 21.277 2.048 0.710 0.419 0.841 0.500 CB 1.185 35 residues pruned to eliminate duplicates Z: 7 8.370 1.696 0.726 0.729 1.000 0.833 CB 0.950 Z: 37 24.218 1.953 0.701 0.463 0.917 0.667 CA 1.376 28 residues pruned to eliminate duplicates Z: 21 18.801 1.972 0.637 0.434 0.900 0.600 CA 1.549 14 residues pruned to eliminate duplicates Z: 6 5.083 1.836 0.881 0.730 1.000 0.800 CB 0.535 Z: 66 41.125 2.136 0.781 0.510 0.923 0.569 CA 1.439 66 residues pruned to eliminate duplicates Z: 13 12.302 1.922 0.910 0.409 0.917 0.667 CB 1.161 12 residues pruned to eliminate duplicates Z: 24 25.041 2.021 0.739 0.620 0.957 0.696 CA 1.387 24 residues pruned to eliminate duplicates Z: 86 38.026 2.067 0.644 0.445 0.894 0.541 CA 1.437 90 residues pruned to eliminate duplicates Z: 18 14.939 1.882 0.559 0.549 0.882 0.412 CA 1.334 Z: 40 23.658 1.976 0.699 0.465 0.872 0.487 CA 1.340 40 residues pruned to eliminate duplicates Z: 102 44.537 2.137 0.620 0.456 0.931 0.505 CA 1.439 102 residues pruned to eliminate duplicates Z: 6 5.757 1.744 0.379 0.580 1.000 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 14 13.010 1.919 0.821 0.514 0.846 0.538 CB 1.203 13 residues pruned to eliminate duplicates Z: 40 24.018 2.115 0.722 0.456 0.846 0.590 CB 1.306 40 residues pruned to eliminate duplicates Z: 16 5.738 1.578 0.458 0.243 0.733 0.400 CA 1.181 3 residues pruned to eliminate duplicates Z: 37 26.936 2.049 0.694 0.508 0.889 0.583 CA 1.444 37 residues pruned to eliminate duplicates Z: 22 17.061 1.985 0.732 0.407 0.810 0.571 CA 1.475 22 residues pruned to eliminate duplicates Z: 17 9.096 1.721 0.512 0.363 0.812 0.438 CB 1.247 12 residues pruned to eliminate duplicates Z: 12 6.511 1.744 0.339 0.290 0.818 0.636 CB 1.301 12 residues pruned to eliminate duplicates Z: 29 16.111 1.981 0.529 0.398 0.893 0.429 CB 1.253 29 residues pruned to eliminate duplicates Z: 11 9.931 1.932 0.611 0.421 0.800 0.600 CA 1.370 11 residues pruned to eliminate duplicates Z: 18 16.330 1.875 0.687 0.584 0.882 0.529 CB 1.310 16 residues pruned to eliminate duplicates Z: 37 31.376 2.077 0.858 0.448 0.972 0.556 CA 1.471 37 residues pruned to eliminate duplicates Z: 7 14.738 1.805 0.954 0.687 1.000 1.000 CA 1.437 Z: 6 5.740 1.531 0.664 0.810 0.800 0.800 CB 0.961 6 residues pruned to eliminate duplicates Z: 93 41.113 2.085 0.683 0.457 0.880 0.641 CA 1.449 93 residues pruned to eliminate duplicates Z: 49 31.266 2.044 0.709 0.488 0.958 0.583 CA 1.365 49 residues pruned to eliminate duplicates Z: 18 15.210 1.940 0.642 0.496 0.824 0.529 CA 1.411 18 residues pruned to eliminate duplicates Z: 64 30.600 1.961 0.592 0.508 0.921 0.635 CB 1.331 65 residues pruned to eliminate duplicates Z: 10 12.577 2.036 0.659 0.609 0.889 0.556 CA 1.259 10 residues pruned to eliminate duplicates Z: 36 22.510 2.135 0.598 0.429 0.857 0.429 CA 1.401 36 residues pruned to eliminate duplicates Z: 38 27.703 2.032 0.711 0.480 0.946 0.676 CA 1.413 38 residues pruned to eliminate duplicates Z: 19 15.238 1.903 0.672 0.601 0.889 0.556 CB 1.154 17 residues pruned to eliminate duplicates Z: 11 12.872 2.044 0.634 0.398 0.900 0.400 CA 1.507 11 residues pruned to eliminate duplicates Z: 18 18.295 2.066 0.869 0.511 0.882 0.588 CA 1.288 4 residues pruned to eliminate duplicates Z: 56 29.673 1.955 0.657 0.512 0.891 0.727 CA 1.369 56 residues pruned to eliminate duplicates Z: 13 7.045 1.754 0.380 0.434 0.833 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 6 10.822 1.870 0.970 0.526 1.000 0.600 CA 1.280 6 residues pruned to eliminate duplicates Z: 33 18.146 1.783 0.578 0.507 0.875 0.688 CB 1.295 77 residues pruned to eliminate duplicates Z: 41 22.900 2.106 0.510 0.443 0.925 0.500 CB 1.305 41 residues pruned to eliminate duplicates Z: 13 10.005 2.009 0.504 0.477 0.833 0.750 CA 1.174 13 residues pruned to eliminate duplicates Z: 13 13.637 1.938 0.565 0.493 0.833 0.667 CB 1.568 13 residues pruned to eliminate duplicates Z: 9 10.874 1.665 0.932 0.715 1.000 0.875 N 0.984 7 residues pruned to eliminate duplicates Z: 12 4.369 1.668 0.036 0.451 0.727 0.545 CB 1.102 Z: 38 26.960 2.053 0.634 0.526 0.892 0.595 CA 1.444 38 residues pruned to eliminate duplicates Z: 12 5.959 1.672 -0.053 0.464 0.818 0.455 N 1.439 Z: 25 21.209 2.014 0.983 0.484 0.833 0.500 CA 1.321 18 residues pruned to eliminate duplicates Z: 29 23.215 1.904 0.663 0.519 0.893 0.679 CA 1.522 Z: 84 32.814 1.981 0.555 0.480 0.880 0.602 CA 1.356 84 residues pruned to eliminate duplicates Z: 13 18.364 1.977 0.953 0.604 0.917 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 49 24.377 2.043 0.668 0.437 0.875 0.542 CB 1.259 48 residues pruned to eliminate duplicates Z: 7 10.348 1.770 0.554 0.850 1.000 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 8 9.755 1.645 0.745 0.555 0.857 0.571 O 1.421 8 residues pruned to eliminate duplicates Z: 7 8.466 1.841 0.763 0.614 0.833 0.667 CA 1.147 7 residues pruned to eliminate duplicates Z: 8 9.040 2.043 1.029 0.590 0.714 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 20 15.737 2.002 0.818 0.476 0.789 0.579 CB 1.287 20 residues pruned to eliminate duplicates Z: 14 8.765 1.927 0.564 0.371 0.769 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 54 27.877 1.953 0.660 0.501 0.925 0.698 CB 1.277 54 residues pruned to eliminate duplicates Z: 25 27.876 2.029 0.866 0.598 0.875 0.625 CB 1.564 6 residues pruned to eliminate duplicates Z: 21 17.646 1.972 0.672 0.573 0.850 0.600 CB 1.313 21 residues pruned to eliminate duplicates Z: 24 19.384 2.032 0.614 0.506 0.957 0.522 CB 1.280 24 residues pruned to eliminate duplicates Z: 16 16.606 2.058 0.457 0.499 0.933 0.600 CB 1.534 16 residues pruned to eliminate duplicates Z: 61 32.168 1.964 0.522 0.531 0.967 0.633 CA 1.394 61 residues pruned to eliminate duplicates Z: 12 14.660 2.003 0.929 0.670 0.818 0.545 CB 1.196 13 residues pruned to eliminate duplicates Z: 36 29.919 2.132 0.747 0.539 0.886 0.543 CA 1.476 36 residues pruned to eliminate duplicates Z: 74 40.939 2.137 0.715 0.505 0.932 0.575 CA 1.398 74 residues pruned to eliminate duplicates Z: 30 23.898 2.000 0.763 0.525 0.897 0.586 CA 1.369 28 residues pruned to eliminate duplicates Z: 10 4.320 1.478 -0.111 0.621 0.889 0.778 CB 1.099 Z: 38 25.832 1.932 0.797 0.495 0.865 0.541 CB 1.421 38 residues pruned to eliminate duplicates Z: 44 19.400 1.952 0.582 0.304 0.860 0.488 CB 1.385 44 residues pruned to eliminate duplicates Z: 9 8.199 1.808 0.602 0.518 0.625 0.625 CB 1.574 8 residues pruned to eliminate duplicates Z: 12 6.209 1.666 -0.111 0.660 0.909 0.636 CB 1.200 Z: 7 9.490 1.699 0.584 0.845 0.833 0.500 CB 1.284 Z: 15 13.524 2.001 0.839 0.602 0.786 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 15 10.835 1.794 0.166 0.756 0.857 0.786 N 1.286 Z: 42 20.962 2.037 0.740 0.425 0.829 0.561 CB 1.205 42 residues pruned to eliminate duplicates Z: 24 20.010 2.013 0.787 0.453 0.826 0.435 CB 1.474 24 residues pruned to eliminate duplicates Z: 13 10.866 1.880 0.678 0.448 0.833 0.750 CA 1.258 13 residues pruned to eliminate duplicates Z: 9 10.525 1.891 0.705 0.677 0.875 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 8.722 2.038 0.460 0.453 0.778 0.444 CA 1.318 10 residues pruned to eliminate duplicates Z: 13 10.086 1.925 0.466 0.536 0.917 0.667 CB 1.087 13 residues pruned to eliminate duplicates Z: 7 9.545 1.706 0.818 0.528 1.000 0.500 CA 1.222 7 residues pruned to eliminate duplicates Z: 11 6.806 1.692 0.039 0.477 1.000 0.700 CA 1.253 11 residues pruned to eliminate duplicates Z: 8 9.588 1.799 0.714 0.443 1.000 0.714 N 1.246 8 residues pruned to eliminate duplicates Z: 9 8.824 1.854 0.370 0.554 0.875 0.500 CB 1.332 Z: 8 9.553 2.011 0.798 0.545 0.857 0.857 CA 1.114 Z: 30 14.880 1.993 0.570 0.322 0.793 0.448 CB 1.353 30 residues pruned to eliminate duplicates Z: 17 6.677 1.734 0.569 0.401 0.875 0.562 CB 0.779 14 residues pruned to eliminate duplicates Z: 8 13.542 2.139 0.412 0.517 1.000 0.714 CA 1.667 8 residues pruned to eliminate duplicates Z: 23 20.394 2.066 0.681 0.511 0.909 0.591 CA 1.362 23 residues pruned to eliminate duplicates Z: 10 5.728 1.850 -0.265 0.796 1.000 0.889 CB 1.083 Z: 8 9.487 1.724 0.877 0.589 0.714 0.571 C 1.425 8 residues pruned to eliminate duplicates Z: 6 6.581 1.715 0.175 0.783 1.000 0.800 CA 1.138 5 residues pruned to eliminate duplicates Z: 8 7.107 1.829 0.254 0.608 0.857 0.714 CB 1.234 Z: 17 10.720 1.863 0.384 0.510 0.875 0.438 CA 1.176 17 residues pruned to eliminate duplicates Z: 8 5.713 1.975 -0.404 0.769 1.000 0.857 CB 1.445 8 residues pruned to eliminate duplicates Z: 8 10.697 1.891 0.406 0.590 1.000 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 5.501 1.789 0.761 0.442 0.800 0.400 CB 1.036 8 residues pruned to eliminate duplicates Z: 58 33.188 2.067 0.724 0.460 0.912 0.526 CA 1.408 58 residues pruned to eliminate duplicates Z: 12 14.900 2.082 0.660 0.675 0.818 0.727 CB 1.352 12 residues pruned to eliminate duplicates Z: 15 14.283 1.842 0.916 0.649 0.786 0.714 CB 1.198 15 residues pruned to eliminate duplicates Z: 19 19.876 1.984 0.554 0.489 0.944 0.500 CA 1.628 19 residues pruned to eliminate duplicates Z: 19 14.275 1.928 0.522 0.478 0.889 0.667 CA 1.319 19 residues pruned to eliminate duplicates Z: 7 8.608 1.789 0.784 0.666 1.000 0.667 CA 0.945 7 residues pruned to eliminate duplicates Z: 27 28.016 1.999 0.829 0.508 0.923 0.654 CB 1.615 27 residues pruned to eliminate duplicates Z: 17 15.614 1.840 0.624 0.610 0.812 0.688 CB 1.450 17 residues pruned to eliminate duplicates Z: 19 15.026 1.858 0.438 0.578 0.944 0.778 CA 1.302 15 residues pruned to eliminate duplicates Z: 17 16.013 1.891 0.764 0.573 0.938 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 7 10.352 1.797 0.433 0.775 1.000 0.833 CB 1.287 7 residues pruned to eliminate duplicates Z: 23 19.798 1.992 0.806 0.507 0.818 0.636 CB 1.425 23 residues pruned to eliminate duplicates Z: 10 4.835 1.749 -0.034 0.579 0.778 0.556 CB 1.137 8 residues pruned to eliminate duplicates Z: 48 31.407 1.975 0.650 0.555 0.936 0.681 CA 1.423 48 residues pruned to eliminate duplicates Z: 7 7.543 1.874 0.048 0.737 1.000 0.833 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 5.196 1.871 -0.271 0.644 1.000 0.600 C 1.490 Z: 93 44.501 2.052 0.692 0.504 0.913 0.598 CA 1.459 93 residues pruned to eliminate duplicates Z: 69 28.040 1.955 0.506 0.456 0.912 0.603 CA 1.325 69 residues pruned to eliminate duplicates Z: 17 15.058 1.795 0.869 0.385 0.875 0.438 CB 1.449 20 residues pruned to eliminate duplicates Z: 60 29.178 1.988 0.549 0.455 0.932 0.542 CB 1.386 60 residues pruned to eliminate duplicates Z: 6 5.320 1.459 0.237 0.793 1.000 0.600 CA 1.020 6 residues pruned to eliminate duplicates Z: 20 14.663 1.720 0.561 0.535 0.947 0.684 CB 1.278 18 residues pruned to eliminate duplicates Z: 52 18.945 1.964 0.540 0.380 0.824 0.431 CB 1.211 52 residues pruned to eliminate duplicates Z: 6 5.202 1.697 0.228 0.662 0.800 0.800 CA 1.201 Z: 17 15.340 1.837 0.774 0.558 0.812 0.438 CB 1.369 17 residues pruned to eliminate duplicates Z: 22 20.157 1.923 0.600 0.513 0.952 0.762 CA 1.482 22 residues pruned to eliminate duplicates Z: 57 30.613 2.084 0.611 0.464 0.893 0.536 CA 1.417 57 residues pruned to eliminate duplicates Z: 14 18.319 2.017 0.564 0.616 1.000 0.769 CA 1.443 14 residues pruned to eliminate duplicates Z: 65 29.627 2.003 0.723 0.485 0.891 0.562 CB 1.224 65 residues pruned to eliminate duplicates Z: 10 7.119 1.831 0.828 0.655 0.778 0.556 CB 0.789 10 residues pruned to eliminate duplicates Z: 16 17.237 1.927 0.841 0.599 0.867 0.667 CB 1.318 15 residues pruned to eliminate duplicates Z: 28 19.696 1.984 0.666 0.479 0.889 0.593 CA 1.317 28 residues pruned to eliminate duplicates Z: 39 30.197 2.054 0.738 0.515 0.974 0.711 CA 1.389 39 residues pruned to eliminate duplicates Z: 6 7.833 1.839 0.645 0.635 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 7.994 1.919 0.095 0.812 1.000 0.800 C 1.297 2 residues pruned to eliminate duplicates Z: 54 42.650 2.086 0.694 0.598 0.943 0.698 CA 1.601 56 residues pruned to eliminate duplicates Z: 6 5.775 1.924 -0.117 0.704 1.000 0.800 CA 1.262 6 residues pruned to eliminate duplicates Z: 20 17.077 1.937 0.840 0.506 0.842 0.632 CB 1.297 20 residues pruned to eliminate duplicates Z: 16 9.615 1.882 0.507 0.368 0.667 0.533 CB 1.512 15 residues pruned to eliminate duplicates Z: 6 2.194 1.370 0.132 0.452 0.800 0.400 C 0.831 Z: 7 5.308 1.769 -0.209 0.814 1.000 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 25 13.954 1.811 0.493 0.464 0.833 0.500 CA 1.312 25 residues pruned to eliminate duplicates Z: 16 11.465 1.981 0.385 0.528 0.867 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 6 4.769 1.874 -0.314 0.848 1.000 1.000 CB 1.231 6 residues pruned to eliminate duplicates Z: 17 13.508 1.952 0.506 0.519 0.875 0.688 CA 1.289 17 residues pruned to eliminate duplicates Z: 12 20.632 2.115 0.921 0.606 0.909 0.727 CB 1.523 12 residues pruned to eliminate duplicates Z: 10 7.595 1.543 0.235 0.739 0.889 0.778 C 1.206 12 residues pruned to eliminate duplicates Z: 10 6.173 1.626 0.476 0.360 0.889 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 8 4.114 1.530 0.427 0.396 0.714 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 10 4.850 1.804 0.450 0.330 0.778 0.333 CB 0.957 10 residues pruned to eliminate duplicates Z: 19 9.465 1.747 0.518 0.319 0.722 0.500 CB 1.422 19 residues pruned to eliminate duplicates Z: 13 19.209 2.053 0.738 0.615 1.000 0.750 CB 1.395 13 residues pruned to eliminate duplicates Z: 39 26.731 2.002 0.683 0.531 0.974 0.605 CB 1.282 39 residues pruned to eliminate duplicates Z: 6 8.603 1.938 0.068 0.842 1.000 1.000 CB 1.386 6 residues pruned to eliminate duplicates Z: 18 11.268 1.854 0.707 0.436 0.765 0.529 CB 1.206 18 residues pruned to eliminate duplicates Z: 7 3.357 1.697 -0.145 0.499 1.000 0.333 CB 0.946 Z: 35 26.594 2.131 0.657 0.515 0.941 0.647 CB 1.352 35 residues pruned to eliminate duplicates Z: 39 21.744 2.037 0.443 0.415 0.895 0.447 CB 1.465 39 residues pruned to eliminate duplicates Z: 9 5.152 1.670 -0.111 0.641 1.000 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 7.634 1.818 0.160 0.687 1.000 0.600 CB 1.364 Z: 8 6.879 1.580 0.819 0.347 0.857 0.571 CB 1.246 Z: 40 26.245 1.998 0.666 0.509 0.949 0.718 CB 1.318 40 residues pruned to eliminate duplicates Z: 7 2.640 1.562 0.153 0.301 0.833 0.667 CA 0.897 Z: 10 7.586 1.806 -0.224 0.707 1.000 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 19 18.647 2.013 0.677 0.564 0.889 0.722 CA 1.377 19 residues pruned to eliminate duplicates Z: 9 7.905 1.782 0.095 0.677 0.875 0.625 CB 1.390 8 residues pruned to eliminate duplicates Z: 9 6.061 1.616 0.482 0.410 0.875 0.500 CA 1.123 Z: 20 18.041 1.989 0.817 0.571 0.947 0.632 CB 1.128 20 residues pruned to eliminate duplicates Z: 10 3.057 1.507 0.584 0.222 0.778 0.222 CB 0.760 Z: 7 5.869 1.652 0.642 0.640 0.833 0.667 CB 0.929 Z: 9 4.944 1.584 0.206 0.419 0.750 0.250 C 1.328 8 residues pruned to eliminate duplicates Z: 42 24.753 2.034 0.542 0.456 0.878 0.561 CB 1.467 42 residues pruned to eliminate duplicates Z: 45 22.730 1.903 0.497 0.466 0.864 0.500 CA 1.442 45 residues pruned to eliminate duplicates Z: 9 2.960 1.556 0.110 0.203 0.875 0.625 CB 0.985 9 residues pruned to eliminate duplicates Z: 6 5.007 1.606 0.685 0.609 1.000 0.400 CB 0.746 Z: 8 8.474 1.589 0.734 0.519 0.857 0.571 C 1.332 8 residues pruned to eliminate duplicates Z: 14 21.142 2.041 0.534 0.733 1.000 0.769 CB 1.519 14 residues pruned to eliminate duplicates Z: 64 42.782 2.134 0.772 0.529 0.952 0.603 CA 1.454 64 residues pruned to eliminate duplicates Z: 16 9.171 1.880 0.481 0.392 0.733 0.533 CA 1.300 16 residues pruned to eliminate duplicates Z: 6 3.584 1.470 0.404 0.349 0.800 0.600 C 1.143 Z: 11 9.830 1.774 0.642 0.499 0.800 0.500 CA 1.335 11 residues pruned to eliminate duplicates Z: 8 3.491 1.588 0.358 0.303 0.714 0.429 CB 1.068 Z: 8 6.580 1.873 -0.089 0.430 1.000 0.429 O 1.568 6 residues pruned to eliminate duplicates Z: 13 15.338 1.936 0.654 0.681 0.917 0.667 CB 1.276 13 residues pruned to eliminate duplicates Z: 21 16.140 2.031 0.627 0.417 0.950 0.750 CA 1.254 21 residues pruned to eliminate duplicates 6 1.568 1.562 -0.090 0.542 0.800 0.400 CB 0.592 ? Z: 18 19.653 1.989 0.580 0.565 1.000 0.824 CA 1.424 18 residues pruned to eliminate duplicates Z: 8 2.442 1.682 0.387 0.210 0.571 0.429 CB 0.975 8 residues pruned to eliminate duplicates Z: 13 6.965 1.511 0.582 0.623 0.917 0.583 CB 0.817 Z: 8 3.634 1.473 0.725 0.198 0.857 0.714 CB 0.903 Z: 15 15.328 2.002 0.725 0.447 0.929 0.571 CA 1.349 15 residues pruned to eliminate duplicates Z: 45 24.326 1.974 0.588 0.449 0.932 0.545 CB 1.322 45 residues pruned to eliminate duplicates Z: 28 20.606 1.964 0.570 0.492 0.963 0.704 CA 1.346 28 residues pruned to eliminate duplicates Z: 7 2.957 1.586 0.180 0.391 0.667 0.500 CB 1.086 Z: 13 6.259 1.835 0.210 0.308 0.750 0.500 N 1.343 13 residues pruned to eliminate duplicates Z: 15 15.536 2.086 0.940 0.532 0.857 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 8 2.926 1.706 -0.027 0.575 0.714 0.429 CB 0.867 Z: 14 9.547 1.840 0.632 0.397 0.769 0.615 CA 1.279 14 residues pruned to eliminate duplicates Z: 7 4.751 1.754 0.499 0.307 0.833 0.500 CB 1.097 Z: 7 7.111 1.709 0.042 0.768 1.000 1.000 CB 1.285 8 residues pruned to eliminate duplicates Z: 24 18.177 1.704 0.644 0.553 0.913 0.696 CA 1.407 23 residues pruned to eliminate duplicates Z: 47 26.008 2.118 0.473 0.450 0.870 0.543 CB 1.488 47 residues pruned to eliminate duplicates Z: 8 3.148 1.661 0.017 0.460 0.714 0.571 C 1.028 Z: 9 7.488 1.842 0.088 0.641 0.875 0.750 C 1.323 8 residues pruned to eliminate duplicates Z: 8 6.380 1.635 0.277 0.405 1.000 0.429 CA 1.277 9 residues pruned to eliminate duplicates Z: 8 4.873 1.882 0.761 0.340 0.714 0.286 CB 0.927 8 residues pruned to eliminate duplicates Z: 8 2.366 1.488 0.144 0.245 0.714 0.429 CB 0.988 Z: 23 13.628 1.806 0.398 0.510 0.955 0.409 CB 1.194 23 residues pruned to eliminate duplicates Z: 8 2.508 1.359 0.313 0.377 0.714 0.429 CB 0.848 Z: 41 27.004 1.960 0.784 0.481 0.900 0.575 CB 1.383 41 residues pruned to eliminate duplicates Z: 11 12.237 1.971 0.828 0.579 0.800 0.600 CA 1.244 11 residues pruned to eliminate duplicates Z: 21 17.561 2.019 0.881 0.367 0.900 0.500 CA 1.326 21 residues pruned to eliminate duplicates Z: 11 9.360 1.941 0.427 0.430 0.800 0.500 CA 1.437 11 residues pruned to eliminate duplicates Z: 16 7.871 1.849 0.508 0.386 0.733 0.333 CB 1.122 16 residues pruned to eliminate duplicates Z: 37 25.947 2.075 0.647 0.486 0.944 0.444 CA 1.358 37 residues pruned to eliminate duplicates Z: 6 4.831 1.536 0.164 0.584 1.000 0.600 CA 1.114 6 residues pruned to eliminate duplicates Z: 23 15.859 1.859 0.515 0.422 0.955 0.591 CA 1.365 23 residues pruned to eliminate duplicates Z: 12 8.189 1.780 0.713 0.466 0.727 0.636 CB 1.153 12 residues pruned to eliminate duplicates Z: 51 23.270 1.989 0.605 0.429 0.900 0.460 CB 1.233 50 residues pruned to eliminate duplicates Z: 11 7.838 1.904 0.967 0.607 0.800 0.800 CB 0.748 11 residues pruned to eliminate duplicates Z: 66 33.112 2.039 0.635 0.420 0.954 0.508 CA 1.404 66 residues pruned to eliminate duplicates Z: 17 12.043 1.860 0.568 0.548 0.875 0.688 CA 1.125 17 residues pruned to eliminate duplicates 6 1.048 1.022 0.542 0.620 0.800 0.800 N 0.332 ? Z: 9 4.662 1.599 -0.264 0.594 1.000 0.500 C 1.280 Z: 38 26.869 2.058 0.656 0.458 0.946 0.568 CA 1.429 38 residues pruned to eliminate duplicates Z: 7 4.838 1.491 0.877 0.302 1.000 0.500 O 0.880 Z: 8 4.453 1.460 0.187 0.476 1.000 0.571 CA 0.995 8 residues pruned to eliminate duplicates 6 1.947 1.494 0.182 0.345 0.800 0.400 CB 0.729 ? Z: 10 15.330 2.012 0.954 0.591 0.889 0.556 CA 1.340 10 residues pruned to eliminate duplicates Z: 10 12.275 1.906 0.489 0.652 0.889 0.667 CA 1.409 10 residues pruned to eliminate duplicates Z: 14 7.744 1.702 0.584 0.436 0.846 0.615 CB 1.006 14 residues pruned to eliminate duplicates Z: 16 6.178 1.695 0.138 0.342 0.800 0.467 CB 1.228 16 residues pruned to eliminate duplicates Z: 63 38.234 2.107 0.680 0.482 0.935 0.532 CA 1.493 63 residues pruned to eliminate duplicates Z: 71 33.184 1.935 0.597 0.471 0.886 0.529 CB 1.493 71 residues pruned to eliminate duplicates Z: 18 13.287 2.016 0.520 0.408 0.765 0.529 CA 1.515 18 residues pruned to eliminate duplicates Z: 9 8.473 1.669 0.590 0.574 0.875 0.875 CB 1.201 9 residues pruned to eliminate duplicates Z: 16 11.679 1.802 0.493 0.514 0.867 0.667 CA 1.276 16 residues pruned to eliminate duplicates Z: 11 7.387 1.741 0.252 0.480 0.800 0.600 N 1.367 13 residues pruned to eliminate duplicates Z: 6 6.584 1.502 0.365 0.820 1.000 0.800 N 1.088 Z: 12 7.641 1.877 0.384 0.336 0.818 0.545 CA 1.296 12 residues pruned to eliminate duplicates Z: 10 14.353 1.943 0.862 0.614 0.889 0.556 CA 1.336 10 residues pruned to eliminate duplicates Z: 17 18.150 1.856 0.897 0.623 0.875 0.625 CB 1.312 17 residues pruned to eliminate duplicates Z: 7 6.702 1.828 -0.089 0.856 1.000 1.000 O 1.211 Z: 7 5.363 1.707 0.321 0.624 0.833 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 18 12.887 1.828 0.629 0.494 0.882 0.588 CB 1.198 18 residues pruned to eliminate duplicates Z: 15 15.493 2.007 0.501 0.513 1.000 0.714 CB 1.357 15 residues pruned to eliminate duplicates Z: 7 3.707 1.486 0.174 0.309 0.833 0.333 CA 1.287 Z: 38 29.321 2.112 0.767 0.476 0.919 0.432 CA 1.440 38 residues pruned to eliminate duplicates Z: 46 25.835 2.090 0.670 0.437 0.911 0.489 CB 1.292 47 residues pruned to eliminate duplicates Z: 7 5.503 1.462 0.279 0.862 1.000 0.833 CB 0.883 7 residues pruned to eliminate duplicates Z: 14 13.874 1.998 0.737 0.485 0.923 0.615 CA 1.220 14 residues pruned to eliminate duplicates Z: 19 14.348 1.920 0.418 0.492 0.889 0.500 CA 1.409 28 residues pruned to eliminate duplicates Z: 27 20.568 1.961 0.608 0.483 0.962 0.577 CA 1.353 27 residues pruned to eliminate duplicates Z: 7 4.659 1.763 0.099 0.577 0.667 0.500 CA 1.367 7 residues pruned to eliminate duplicates Z: 6 3.104 1.472 0.084 0.575 0.800 0.600 N 1.011 5 residues pruned to eliminate duplicates Z: 12 13.948 1.866 0.735 0.523 0.909 0.273 CB 1.397 12 residues pruned to eliminate duplicates Z: 59 38.422 2.091 0.757 0.521 0.931 0.621 CA 1.444 59 residues pruned to eliminate duplicates Z: 15 7.984 1.715 0.527 0.425 0.857 0.286 CB 1.028 10 residues pruned to eliminate duplicates Z: 7 2.531 1.579 -0.236 0.399 0.833 0.833 CA 1.143 Z: 9 7.098 1.804 0.220 0.638 1.000 0.500 CB 1.002 9 residues pruned to eliminate duplicates Z: 16 6.355 1.688 0.417 0.374 0.800 0.800 CB 0.982 Z: 14 9.291 1.881 0.477 0.463 0.769 0.615 CA 1.252 14 residues pruned to eliminate duplicates Z: 8 3.060 1.660 0.261 0.502 0.714 0.571 CB 0.773 5 residues pruned to eliminate duplicates Z: 6 8.252 1.717 0.570 0.535 1.000 0.600 CA 1.322 Z: 11 8.315 1.664 0.571 0.620 0.900 0.500 CB 0.998 11 residues pruned to eliminate duplicates Z: 29 13.184 1.848 0.510 0.290 0.857 0.536 CB 1.319 29 residues pruned to eliminate duplicates Z: 11 4.408 1.725 0.151 0.176 0.800 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 6 6.359 1.828 0.196 0.853 1.000 1.000 CA 0.961 6 residues pruned to eliminate duplicates Z: 7 11.570 1.856 0.726 0.680 1.000 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 13 5.638 1.542 0.049 0.563 0.833 0.417 CB 1.136 13 residues pruned to eliminate duplicates Z: 7 8.401 1.735 0.012 0.814 1.000 0.833 CB 1.486 7 residues pruned to eliminate duplicates Z: 29 20.772 2.059 0.623 0.437 0.821 0.500 CA 1.527 29 residues pruned to eliminate duplicates Z: 11 6.024 1.744 0.235 0.584 0.900 0.700 CB 0.906 9 residues pruned to eliminate duplicates Z: 14 4.417 1.449 -0.031 0.437 0.846 0.462 N 1.101 Z: 19 15.481 1.845 0.431 0.530 0.889 0.500 N 1.510 19 residues pruned to eliminate duplicates Z: 22 16.632 1.827 0.837 0.539 0.857 0.476 CA 1.215 22 residues pruned to eliminate duplicates Z: 14 21.067 1.848 1.150 0.646 0.846 0.769 CA 1.517 14 residues pruned to eliminate duplicates 6 1.973 1.569 -0.200 0.551 0.800 0.600 N 0.836 ? Z: 11 10.551 1.933 0.692 0.614 0.800 0.700 CB 1.145 11 residues pruned to eliminate duplicates Z: 65 29.902 2.004 0.565 0.508 0.906 0.578 CA 1.305 65 residues pruned to eliminate duplicates Z: 11 11.801 1.993 0.212 0.464 1.000 0.400 CA 1.602 11 residues pruned to eliminate duplicates Z: 6 3.151 1.483 0.327 0.560 0.800 0.600 CB 0.844 Z: 12 7.395 1.496 0.617 0.553 0.818 0.818 CA 1.069 Z: 6 2.167 1.272 0.228 0.474 0.800 0.400 CA 0.797 Z: 16 16.617 1.983 0.653 0.512 0.933 0.800 CB 1.386 16 residues pruned to eliminate duplicates Z: 8 7.609 1.548 0.975 0.539 0.857 0.571 CB 1.057 Z: 7 4.786 1.606 0.230 0.717 0.833 0.833 CB 0.976 Z: 12 4.491 1.582 0.416 0.305 0.818 0.364 CB 0.918 12 residues pruned to eliminate duplicates Z: 20 12.591 1.926 0.618 0.377 0.737 0.526 CA 1.435 20 residues pruned to eliminate duplicates Z: 42 20.991 1.921 0.626 0.432 0.878 0.561 CB 1.282 42 residues pruned to eliminate duplicates Z: 19 26.141 2.200 0.665 0.571 0.944 0.667 CA 1.663 19 residues pruned to eliminate duplicates Z: 6 2.280 1.336 0.381 0.482 0.600 0.400 C 0.939 Z: 6 3.542 1.989 -0.067 0.426 0.600 0.400 CB 1.536 6 residues pruned to eliminate duplicates Z: 50 32.057 2.002 0.695 0.475 0.980 0.612 CB 1.413 50 residues pruned to eliminate duplicates Z: 6 7.779 1.703 0.722 0.799 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 20 13.742 1.752 0.534 0.482 0.947 0.684 CA 1.260 20 residues pruned to eliminate duplicates Z: 22 17.261 2.004 0.833 0.496 0.857 0.524 CA 1.201 22 residues pruned to eliminate duplicates Z: 31 24.427 2.009 0.802 0.487 0.900 0.633 CA 1.387 31 residues pruned to eliminate duplicates Z: 14 11.916 1.728 0.715 0.430 0.923 0.462 CA 1.300 11 residues pruned to eliminate duplicates Z: 13 4.298 1.623 0.997 0.155 0.583 0.417 CB 1.002 13 residues pruned to eliminate duplicates Z: 6 7.836 1.649 0.441 0.628 1.000 0.800 CA 1.308 6 residues pruned to eliminate duplicates Z: 21 19.431 2.031 0.633 0.563 0.950 0.700 CB 1.297 21 residues pruned to eliminate duplicates Z: 9 4.856 1.531 0.369 0.407 0.875 0.750 N 1.032 9 residues pruned to eliminate duplicates Z: 8 2.682 1.417 0.341 0.281 0.714 0.429 CB 0.956 Z: 8 2.894 1.666 -0.423 0.627 1.000 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 3.495 1.324 0.450 0.388 1.000 0.667 CB 0.837 Z: 15 18.650 2.140 0.750 0.461 0.857 0.643 CB 1.616 15 residues pruned to eliminate duplicates Z: 9 6.009 1.765 0.406 0.392 0.875 0.375 CB 1.097 Z: 6 5.850 1.702 0.240 0.597 1.000 0.800 C 1.130 6 residues pruned to eliminate duplicates Z: 38 24.827 1.989 0.608 0.550 0.946 0.703 CA 1.285 38 residues pruned to eliminate duplicates Z: 27 20.298 1.883 0.568 0.475 0.923 0.654 CB 1.498 27 residues pruned to eliminate duplicates Z: 21 19.682 1.902 0.797 0.513 0.950 0.500 CA 1.338 21 residues pruned to eliminate duplicates Z: 16 11.893 1.757 0.813 0.528 0.800 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 8 3.755 1.440 0.525 0.201 0.857 0.143 N 1.075 14 residues pruned to eliminate duplicates Z: 10 11.537 1.893 0.587 0.617 0.889 0.444 CB 1.289 10 residues pruned to eliminate duplicates 6 1.093 1.326 -0.320 0.426 0.800 0.400 CB 0.732 ? Z: 39 25.022 2.093 0.583 0.474 0.842 0.553 CB 1.493 39 residues pruned to eliminate duplicates Z: 7 6.213 1.884 0.514 0.410 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 7 3.221 1.611 0.242 0.462 0.833 0.667 CB 0.820 Z: 10 3.971 1.326 0.257 0.374 1.000 0.556 CB 0.908 Z: 10 3.771 1.576 0.130 0.378 0.667 0.333 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 4.657 1.485 0.529 0.323 0.667 0.333 C 1.247 Z: 17 8.863 1.721 0.426 0.389 0.750 0.500 CB 1.354 17 residues pruned to eliminate duplicates Z: 8 4.667 1.659 0.316 0.733 0.857 0.857 CB 0.764 Z: 13 6.387 1.521 0.458 0.397 0.833 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 9 4.365 1.632 0.105 0.495 0.875 0.500 CB 0.983 Z: 9 5.016 1.783 0.146 0.657 0.875 0.750 CB 0.857 9 residues pruned to eliminate duplicates Z: 19 14.436 1.783 0.620 0.565 0.889 0.500 CB 1.245 19 residues pruned to eliminate duplicates Z: 7 5.421 1.517 0.489 0.511 1.000 0.667 CB 0.969 Z: 8 10.192 1.818 0.478 0.507 1.000 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 22 10.155 1.745 0.507 0.378 0.714 0.524 CB 1.344 22 residues pruned to eliminate duplicates Z: 23 13.657 2.129 0.284 0.451 0.818 0.409 CA 1.369 23 residues pruned to eliminate duplicates Z: 21 10.890 1.725 0.481 0.467 0.850 0.750 CB 1.159 21 residues pruned to eliminate duplicates Z: 6 6.032 1.650 0.200 0.764 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 28 16.104 1.861 0.563 0.474 0.889 0.593 CB 1.231 28 residues pruned to eliminate duplicates Z: 14 10.912 1.858 0.521 0.434 0.923 0.615 CA 1.242 14 residues pruned to eliminate duplicates Z: 9 13.117 1.895 0.617 0.683 1.000 0.875 CA 1.280 9 residues pruned to eliminate duplicates Z: 6 7.525 1.754 0.356 0.828 1.000 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 27 17.479 1.889 0.730 0.539 0.885 0.731 CB 1.142 27 residues pruned to eliminate duplicates Z: 30 14.033 1.914 0.398 0.360 0.862 0.483 CB 1.314 30 residues pruned to eliminate duplicates Z: 7 7.140 1.804 0.460 0.790 1.000 0.833 N 0.858 7 residues pruned to eliminate duplicates Z: 7 5.630 1.745 0.474 0.480 0.833 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 4.863 1.673 -0.041 0.835 1.000 0.800 CA 1.015 6 residues pruned to eliminate duplicates Z: 7 7.877 1.827 0.009 0.805 1.000 0.667 C 1.337 Z: 8 5.321 1.373 0.437 0.445 1.000 0.571 CA 1.078 Z: 18 11.274 1.716 0.566 0.519 0.941 0.471 CB 1.061 18 residues pruned to eliminate duplicates Z: 15 13.668 1.755 0.712 0.647 0.857 0.714 CB 1.237 15 residues pruned to eliminate duplicates Z: 7 3.074 1.614 0.088 0.435 0.667 0.500 C 1.146 7 residues pruned to eliminate duplicates Z: 6 3.190 1.579 0.218 0.286 0.800 0.000 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 3.626 1.529 0.523 0.584 1.000 0.600 CB 0.643 Z: 10 2.479 1.451 0.082 0.322 0.667 0.222 CB 0.960 Z: 6 3.513 1.322 -0.007 0.701 1.000 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 8 3.251 1.567 0.177 0.381 1.000 0.429 CB 0.757 7 residues pruned to eliminate duplicates Z: 16 9.551 1.767 -0.045 0.614 0.933 0.467 CB 1.405 16 residues pruned to eliminate duplicates Z: 62 33.560 1.979 0.683 0.537 0.902 0.721 CB 1.380 62 residues pruned to eliminate duplicates Z: 6 3.946 1.609 0.647 0.431 1.000 0.600 CB 0.716 6 residues pruned to eliminate duplicates Z: 18 19.115 1.986 0.455 0.552 1.000 0.529 CB 1.525 18 residues pruned to eliminate duplicates Z: 15 12.352 1.818 0.461 0.511 0.929 0.643 CA 1.324 15 residues pruned to eliminate duplicates Z: 6 2.337 1.455 0.224 0.384 1.000 0.800 CA 0.664 6 residues pruned to eliminate duplicates Z: 27 19.640 1.921 0.528 0.553 0.923 0.692 CA 1.351 27 residues pruned to eliminate duplicates Z: 11 7.626 1.593 0.822 0.452 0.800 0.400 CA 1.091 11 residues pruned to eliminate duplicates Z: 41 20.243 1.963 0.357 0.431 0.925 0.575 CB 1.396 41 residues pruned to eliminate duplicates Z: 16 7.337 1.615 0.472 0.364 0.867 0.467 CA 1.064 16 residues pruned to eliminate duplicates Z: 28 16.466 1.870 0.505 0.562 0.926 0.667 CB 1.145 28 residues pruned to eliminate duplicates 6 1.046 1.390 0.073 0.141 0.600 0.600 CA 0.815 ? Z: 14 11.196 1.589 1.122 0.435 0.846 0.462 CA 1.164 14 residues pruned to eliminate duplicates Z: 16 11.443 2.138 0.284 0.366 0.800 0.467 CB 1.553 16 residues pruned to eliminate duplicates Z: 20 12.519 1.808 0.498 0.373 0.842 0.526 N 1.442 20 residues pruned to eliminate duplicates Z: 7 4.217 1.558 0.200 0.487 0.833 0.500 CB 1.119 Z: 15 4.383 1.691 -0.109 0.250 0.786 0.214 CB 1.319 22 residues pruned to eliminate duplicates Z: 39 20.257 2.007 0.469 0.404 0.868 0.474 CB 1.420 39 residues pruned to eliminate duplicates Z: 22 13.997 1.996 0.336 0.416 0.905 0.429 CA 1.382 22 residues pruned to eliminate duplicates Z: 12 8.360 1.898 0.357 0.398 0.727 0.182 CB 1.498 12 residues pruned to eliminate duplicates Z: 6 5.604 1.679 0.560 0.590 0.800 0.400 CB 1.097 Z: 32 28.050 1.974 0.708 0.509 1.000 0.581 CA 1.481 32 residues pruned to eliminate duplicates Z: 13 8.293 1.729 0.063 0.650 0.917 0.750 C 1.235 12 residues pruned to eliminate duplicates Z: 10 6.465 1.801 0.597 0.480 0.778 0.333 CB 0.983 10 residues pruned to eliminate duplicates 8 1.937 1.470 -0.104 0.487 1.000 0.429 N 0.564 ? 6 1.132 1.324 0.527 0.339 0.400 0.400 CA 0.746 ? Z: 9 9.820 1.742 0.139 0.741 1.000 0.875 C 1.410 8 residues pruned to eliminate duplicates Z: 7 3.918 1.506 0.483 0.476 0.667 0.667 C 1.101 6 residues pruned to eliminate duplicates Z: 9 7.236 1.809 -0.127 0.658 1.000 0.375 CB 1.398 Z: 17 12.509 1.907 0.492 0.439 0.938 0.688 CA 1.249 17 residues pruned to eliminate duplicates Z: 11 4.891 1.513 0.309 0.325 0.800 0.400 CB 1.183 Z: 26 21.103 2.012 0.807 0.548 0.840 0.560 CA 1.319 26 residues pruned to eliminate duplicates Z: 8 4.582 1.761 -0.311 0.755 1.000 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 2.258 1.604 0.558 0.239 0.429 0.429 CA 1.078 8 residues pruned to eliminate duplicates Z: 7 2.578 1.528 0.090 0.262 1.000 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 12 17.687 1.998 1.014 0.607 0.909 0.727 CA 1.317 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 20.181 2.139 0.798 0.489 1.000 0.636 CA 1.600 12 residues pruned to eliminate duplicates Z: 7 4.142 1.294 0.997 0.238 0.833 0.500 CA 1.065 7 residues pruned to eliminate duplicates Z: 13 14.739 2.071 0.668 0.468 0.917 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 14 12.551 1.949 0.683 0.424 0.923 0.615 CB 1.244 14 residues pruned to eliminate duplicates Z: 11 21.494 2.179 0.743 0.550 1.000 0.500 CA 1.704 11 residues pruned to eliminate duplicates Z: 6 2.796 1.663 0.221 0.100 0.800 0.600 CA 1.284 6 residues pruned to eliminate duplicates Z: 13 11.896 1.896 0.741 0.378 0.833 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 14 16.598 2.038 0.874 0.404 0.846 0.538 CB 1.576 14 residues pruned to eliminate duplicates Z: 12 15.314 1.981 0.734 0.532 0.909 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 16 8.622 1.792 0.416 0.386 0.800 0.400 CB 1.238 16 residues pruned to eliminate duplicates Z: 13 17.634 2.097 0.724 0.457 0.917 0.667 CA 1.606 13 residues pruned to eliminate duplicates Z: 39 25.533 1.969 0.806 0.514 0.868 0.632 CA 1.323 39 residues pruned to eliminate duplicates Z: 18 16.116 1.836 0.784 0.505 0.941 0.647 CA 1.261 18 residues pruned to eliminate duplicates Z: 17 13.280 1.901 0.884 0.423 0.812 0.500 CA 1.236 18 residues pruned to eliminate duplicates Z: 7 7.291 1.697 0.590 0.819 0.833 0.667 CA 1.004 7 residues pruned to eliminate duplicates Z: 17 10.515 1.881 0.634 0.383 0.812 0.562 CB 1.191 17 residues pruned to eliminate duplicates Z: 15 12.206 1.882 0.809 0.448 0.929 0.571 CB 1.089 15 residues pruned to eliminate duplicates Z: 14 10.763 1.958 0.765 0.420 0.846 0.769 CB 1.110 14 residues pruned to eliminate duplicates Z: 10 14.208 1.818 1.152 0.405 1.000 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 16 13.256 1.836 0.812 0.438 0.933 0.800 CA 1.175 16 residues pruned to eliminate duplicates Z: 15 12.521 1.892 0.828 0.390 0.929 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 15 13.322 1.837 0.831 0.453 1.000 0.643 CA 1.111 15 residues pruned to eliminate duplicates Z: 16 12.429 1.841 0.829 0.393 0.867 0.667 CB 1.231 16 residues pruned to eliminate duplicates Z: 30 22.382 1.981 0.740 0.509 0.897 0.690 CA 1.333 30 residues pruned to eliminate duplicates Z: 39 23.124 1.960 0.745 0.515 0.842 0.526 CA 1.284 39 residues pruned to eliminate duplicates Z: 43 26.339 1.913 0.886 0.481 0.881 0.571 CA 1.304 43 residues pruned to eliminate duplicates Z: 6 2.260 1.219 0.180 0.307 1.000 0.600 CA 0.871 6 residues pruned to eliminate duplicates Z: 40 18.990 1.957 0.451 0.400 0.872 0.513 CA 1.365 40 residues pruned to eliminate duplicates Z: 42 17.911 1.894 0.519 0.380 0.854 0.463 CA 1.295 42 residues pruned to eliminate duplicates Z: 20 16.059 1.970 0.605 0.468 0.947 0.474 CB 1.270 20 residues pruned to eliminate duplicates Z: 37 18.249 1.830 0.526 0.502 0.861 0.583 CB 1.263 84 residues pruned to eliminate duplicates Z: 6 3.791 1.394 0.499 0.362 0.800 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 17 14.304 1.830 0.792 0.617 0.812 0.750 CB 1.201 17 residues pruned to eliminate duplicates Z: 19 13.105 1.833 0.642 0.522 0.833 0.444 CB 1.205 19 residues pruned to eliminate duplicates Z: 127 50.155 2.102 0.677 0.466 0.905 0.556 CA 1.451 127 residues pruned to eliminate duplicates Z: 16 14.122 1.852 0.639 0.636 0.867 0.533 CB 1.220 16 residues pruned to eliminate duplicates Z: 27 17.690 1.867 0.577 0.609 0.885 0.615 CB 1.200 27 residues pruned to eliminate duplicates Z: 36 18.774 1.861 0.623 0.502 0.829 0.457 CB 1.266 36 residues pruned to eliminate duplicates Z: 18 12.652 1.813 0.513 0.568 0.824 0.588 CB 1.272 18 residues pruned to eliminate duplicates Z: 17 14.222 1.787 0.715 0.569 0.875 0.562 CB 1.241 17 residues pruned to eliminate duplicates Z: 18 14.204 1.878 0.691 0.594 0.941 0.647 CB 1.054 18 residues pruned to eliminate duplicates Z: 21 11.961 1.804 0.612 0.570 0.800 0.550 CB 1.074 21 residues pruned to eliminate duplicates Z: 94 44.275 2.073 0.683 0.481 0.903 0.570 CA 1.486 94 residues pruned to eliminate duplicates Z: 124 46.531 2.075 0.613 0.458 0.902 0.569 CA 1.449 124 residues pruned to eliminate duplicates 8 1.764 1.568 0.559 0.308 0.714 0.286 CB 0.473 ? Z: 27 12.529 1.869 0.289 0.527 0.885 0.462 CB 1.122 27 residues pruned to eliminate duplicates Z: 11 8.415 1.933 0.292 0.546 0.900 0.800 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 7.716 1.902 0.738 0.705 0.875 0.625 CB 0.782 9 residues pruned to eliminate duplicates Z: 9 14.820 1.883 0.983 0.721 1.000 0.625 CB 1.149 9 residues pruned to eliminate duplicates Z: 44 22.874 2.049 0.664 0.469 0.767 0.535 CA 1.376 44 residues pruned to eliminate duplicates Z: 8 8.689 2.028 0.503 0.627 1.000 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 129 49.528 2.080 0.653 0.466 0.898 0.531 CA 1.467 129 residues pruned to eliminate duplicates Z: 85 32.515 2.044 0.609 0.413 0.857 0.536 CA 1.379 85 residues pruned to eliminate duplicates Z: 44 31.145 2.084 0.762 0.507 0.930 0.488 CB 1.381 44 residues pruned to eliminate duplicates Z: 80 39.250 2.096 0.704 0.480 0.899 0.633 CA 1.404 80 residues pruned to eliminate duplicates Z: 75 41.790 2.115 0.687 0.507 0.919 0.595 CA 1.471 75 residues pruned to eliminate duplicates Z: 63 39.184 2.135 0.711 0.522 0.919 0.677 CA 1.450 63 residues pruned to eliminate duplicates Z: 62 34.688 2.128 0.655 0.491 0.902 0.541 CA 1.411 62 residues pruned to eliminate duplicates Z: 38 23.782 2.102 0.688 0.500 0.838 0.405 CA 1.316 38 residues pruned to eliminate duplicates Z: 63 44.592 2.169 0.821 0.508 0.935 0.516 CA 1.520 63 residues pruned to eliminate duplicates Z: 74 42.320 2.132 0.679 0.508 0.932 0.548 CA 1.474 74 residues pruned to eliminate duplicates Z: 76 42.941 2.117 0.756 0.492 0.920 0.627 CA 1.462 76 residues pruned to eliminate duplicates Z: 81 40.975 2.096 0.723 0.483 0.913 0.600 CA 1.413 81 residues pruned to eliminate duplicates Z: 15 19.378 1.958 1.018 0.539 0.857 0.571 CA 1.472 15 residues pruned to eliminate duplicates Z: 86 44.609 2.134 0.708 0.496 0.929 0.600 CA 1.434 86 residues pruned to eliminate duplicates Z: 66 39.690 2.110 0.750 0.493 0.923 0.569 CA 1.454 66 residues pruned to eliminate duplicates Z: 28 31.602 2.124 1.000 0.521 0.963 0.519 CA 1.457 28 residues pruned to eliminate duplicates Z: 73 41.605 2.151 0.703 0.476 0.931 0.528 CA 1.474 73 residues pruned to eliminate duplicates Z: 62 41.863 2.166 0.813 0.506 0.902 0.656 CA 1.504 62 residues pruned to eliminate duplicates Z: 113 47.525 2.112 0.696 0.468 0.911 0.545 CA 1.422 113 residues pruned to eliminate duplicates Z: 55 28.139 2.015 0.681 0.423 0.852 0.444 CA 1.437 55 residues pruned to eliminate duplicates Z: 83 37.946 2.100 0.680 0.451 0.866 0.512 CA 1.443 83 residues pruned to eliminate duplicates Z: 97 47.204 2.136 0.709 0.474 0.906 0.531 CA 1.495 97 residues pruned to eliminate duplicates Z: 99 46.548 2.125 0.711 0.457 0.929 0.510 CA 1.454 99 residues pruned to eliminate duplicates Z: 75 42.346 2.117 0.696 0.488 0.932 0.595 CA 1.488 75 residues pruned to eliminate duplicates Z: 45 35.540 2.155 0.773 0.516 0.909 0.591 CA 1.518 45 residues pruned to eliminate duplicates Z: 66 42.321 2.113 0.746 0.520 0.954 0.600 CA 1.462 66 residues pruned to eliminate duplicates Z: 56 37.506 2.058 0.829 0.534 0.909 0.582 CB 1.429 56 residues pruned to eliminate duplicates Z: 66 41.900 2.133 0.786 0.501 0.923 0.600 CA 1.477 66 residues pruned to eliminate duplicates Z: 99 45.870 2.121 0.671 0.465 0.918 0.490 CA 1.475 99 residues pruned to eliminate duplicates Z: 67 39.699 2.108 0.753 0.469 0.924 0.561 CA 1.476 67 residues pruned to eliminate duplicates Z: 66 42.227 2.119 0.825 0.496 0.923 0.554 CA 1.473 66 residues pruned to eliminate duplicates Z: 64 38.648 2.104 0.781 0.494 0.889 0.556 CA 1.471 64 residues pruned to eliminate duplicates Z: 51 31.907 2.159 0.617 0.458 0.900 0.560 CA 1.498 51 residues pruned to eliminate duplicates Z: 98 46.834 2.139 0.655 0.466 0.938 0.577 CA 1.482 98 residues pruned to eliminate duplicates Z: 38 29.106 2.096 0.718 0.475 0.973 0.703 CA 1.401 38 residues pruned to eliminate duplicates Z: 105 45.940 2.108 0.739 0.464 0.885 0.510 CA 1.441 105 residues pruned to eliminate duplicates Z: 53 39.859 2.132 0.867 0.514 0.885 0.538 CA 1.548 53 residues pruned to eliminate duplicates Z: 48 29.455 2.076 0.652 0.482 0.915 0.681 CA 1.394 48 residues pruned to eliminate duplicates Z: 37 28.992 2.087 0.676 0.475 0.944 0.583 CA 1.501 37 residues pruned to eliminate duplicates Z: 74 42.872 2.079 0.825 0.455 0.945 0.658 CA 1.466 86 residues pruned to eliminate duplicates Z: 7 11.081 1.814 0.708 0.608 1.000 0.500 CA 1.319 7 residues pruned to eliminate duplicates Z: 37 28.423 2.092 0.763 0.469 0.944 0.639 CA 1.403 37 residues pruned to eliminate duplicates Z: 44 31.972 2.084 0.752 0.467 0.930 0.605 CA 1.483 44 residues pruned to eliminate duplicates Z: 52 28.382 2.043 0.594 0.446 0.882 0.510 CA 1.463 52 residues pruned to eliminate duplicates Z: 56 33.817 2.057 0.667 0.469 0.909 0.673 CA 1.509 56 residues pruned to eliminate duplicates Z: 69 42.111 2.127 0.807 0.473 0.941 0.529 CA 1.451 69 residues pruned to eliminate duplicates Z: 41 24.617 2.009 0.731 0.423 0.875 0.575 CA 1.386 41 residues pruned to eliminate duplicates Z: 39 28.960 2.075 0.693 0.472 0.921 0.632 CA 1.495 39 residues pruned to eliminate duplicates Z: 29 20.551 1.944 0.697 0.456 0.929 0.607 CA 1.327 29 residues pruned to eliminate duplicates Z: 53 39.196 2.115 0.802 0.532 0.904 0.615 CA 1.530 53 residues pruned to eliminate duplicates Z: 37 28.776 2.083 0.744 0.474 0.917 0.639 CA 1.478 37 residues pruned to eliminate duplicates Z: 51 35.701 2.093 0.767 0.528 0.940 0.600 CA 1.412 51 residues pruned to eliminate duplicates Z: 7 5.851 1.790 0.370 0.242 1.000 0.667 CB 1.312 7 residues pruned to eliminate duplicates Z: 25 25.816 2.124 0.725 0.540 0.958 0.833 CA 1.444 25 residues pruned to eliminate duplicates Z: 104 48.196 2.137 0.689 0.472 0.932 0.563 CA 1.452 104 residues pruned to eliminate duplicates Z: 7 5.399 1.775 0.307 0.461 0.833 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 51 29.663 2.020 0.714 0.447 0.900 0.520 CA 1.421 51 residues pruned to eliminate duplicates Z: 47 27.935 2.027 0.588 0.417 0.935 0.543 CA 1.494 47 residues pruned to eliminate duplicates Z: 65 42.580 2.135 0.836 0.510 0.922 0.547 CA 1.458 65 residues pruned to eliminate duplicates Z: 58 31.569 2.066 0.625 0.457 0.912 0.667 CA 1.426 58 residues pruned to eliminate duplicates Z: 64 41.103 2.119 0.771 0.492 0.937 0.492 CA 1.486 64 residues pruned to eliminate duplicates Z: 67 33.256 2.096 0.584 0.442 0.909 0.561 CA 1.440 67 residues pruned to eliminate duplicates Z: 49 33.769 2.037 0.735 0.495 0.938 0.625 CA 1.478 49 residues pruned to eliminate duplicates Z: 12 10.118 1.974 0.512 0.461 0.909 0.727 CA 1.170 12 residues pruned to eliminate duplicates Z: 51 36.868 2.163 0.721 0.491 0.940 0.680 CA 1.504 51 residues pruned to eliminate duplicates Z: 45 27.695 2.061 0.600 0.429 0.955 0.523 CA 1.429 45 residues pruned to eliminate duplicates Z: 47 34.223 2.078 0.647 0.527 0.935 0.674 CA 1.536 47 residues pruned to eliminate duplicates Z: 49 30.591 2.045 0.637 0.472 0.938 0.729 CA 1.447 49 residues pruned to eliminate duplicates Z: 73 35.327 2.098 0.589 0.450 0.917 0.625 CA 1.435 73 residues pruned to eliminate duplicates Z: 86 39.398 2.110 0.659 0.487 0.894 0.612 CA 1.382 86 residues pruned to eliminate duplicates Z: 50 21.432 2.008 0.465 0.352 0.857 0.490 CA 1.426 50 residues pruned to eliminate duplicates Z: 49 22.992 2.018 0.506 0.388 0.875 0.458 CA 1.406 49 residues pruned to eliminate duplicates Z: 19 9.755 1.908 0.376 0.341 0.833 0.611 CA 1.249 19 residues pruned to eliminate duplicates Z: 102 46.410 2.153 0.665 0.459 0.931 0.604 CA 1.443 102 residues pruned to eliminate duplicates Z: 66 33.065 2.051 0.632 0.406 0.938 0.554 CA 1.440 66 residues pruned to eliminate duplicates Z: 71 33.580 2.041 0.666 0.431 0.914 0.557 CA 1.387 71 residues pruned to eliminate duplicates Z: 41 20.066 2.056 0.424 0.399 0.875 0.550 CA 1.378 41 residues pruned to eliminate duplicates Z: 32 17.974 2.060 0.565 0.362 0.871 0.452 CA 1.335 32 residues pruned to eliminate duplicates Z: 37 24.192 2.090 0.670 0.427 0.944 0.528 CA 1.320 37 residues pruned to eliminate duplicates Z: 100 48.486 2.112 0.771 0.460 0.939 0.566 CA 1.445 100 residues pruned to eliminate duplicates Z: 45 24.284 2.089 0.686 0.369 0.909 0.523 CA 1.316 45 residues pruned to eliminate duplicates Z: 100 47.101 2.109 0.695 0.442 0.949 0.525 CA 1.481 100 residues pruned to eliminate duplicates Z: 38 24.051 2.067 0.613 0.439 0.946 0.568 CA 1.335 38 residues pruned to eliminate duplicates Z: 9 9.071 1.942 0.399 0.471 1.000 0.375 CB 1.216 9 residues pruned to eliminate duplicates Z: 96 51.240 2.144 0.788 0.461 0.947 0.579 CA 1.506 96 residues pruned to eliminate duplicates Z: 32 21.616 2.092 0.662 0.337 0.968 0.581 CA 1.378 32 residues pruned to eliminate duplicates Z: 24 19.468 2.149 0.674 0.365 0.957 0.609 CA 1.364 24 residues pruned to eliminate duplicates Z: 85 37.358 2.034 0.647 0.414 0.964 0.548 CA 1.381 85 residues pruned to eliminate duplicates Z: 72 33.608 2.066 0.586 0.436 0.915 0.535 CA 1.420 72 residues pruned to eliminate duplicates Z: 50 23.054 1.992 0.616 0.347 0.878 0.490 CA 1.377 50 residues pruned to eliminate duplicates Z: 58 26.568 2.049 0.588 0.386 0.912 0.526 CA 1.339 48 residues pruned to eliminate duplicates Z: 7 2.587 1.464 0.085 0.278 0.833 0.333 CB 1.025 7 residues pruned to eliminate duplicates Z: 13 12.056 2.096 0.326 0.523 0.917 0.417 CA 1.336 13 residues pruned to eliminate duplicates Z: 37 23.093 2.081 0.650 0.397 0.917 0.639 CA 1.362 37 residues pruned to eliminate duplicates Z: 20 15.197 2.002 0.651 0.512 0.789 0.579 CA 1.320 20 residues pruned to eliminate duplicates Z: 33 22.658 2.058 0.922 0.393 0.875 0.656 CA 1.296 33 residues pruned to eliminate duplicates Z: 23 18.739 2.187 0.599 0.405 0.909 0.409 CA 1.389 23 residues pruned to eliminate duplicates Z: 14 16.113 2.060 0.765 0.455 1.000 0.385 CA 1.288 14 residues pruned to eliminate duplicates Z: 37 24.197 2.086 0.810 0.364 0.917 0.444 CA 1.349 37 residues pruned to eliminate duplicates Z: 18 6.103 1.552 0.562 0.309 0.882 0.412 CB 0.855 Z: 6 2.628 1.228 0.910 0.309 0.800 0.400 N 0.774 6 residues pruned to eliminate duplicates Z: 21 11.592 1.917 0.671 0.365 0.800 0.500 CA 1.170 39 residues pruned to eliminate duplicates Z: 20 15.056 1.979 0.642 0.454 0.842 0.474 CB 1.323 20 residues pruned to eliminate duplicates Z: 41 21.981 1.929 0.856 0.374 0.925 0.625 CA 1.201 41 residues pruned to eliminate duplicates Z: 23 12.503 1.831 0.632 0.382 0.818 0.500 CB 1.236 23 residues pruned to eliminate duplicates Z: 16 11.859 1.925 0.820 0.389 0.867 0.400 CB 1.134 14 residues pruned to eliminate duplicates Z: 6 2.043 1.300 1.318 0.222 0.400 0.000 N 1.050 Z: 6 6.423 1.765 1.050 0.296 0.800 0.400 CA 1.246 6 residues pruned to eliminate duplicates Z: 10 12.889 2.098 1.158 0.483 0.889 0.667 CB 1.086 12 residues pruned to eliminate duplicates Z: 8 6.521 1.403 0.768 0.402 1.000 0.143 CB 1.101 8 residues pruned to eliminate duplicates Z: 10 14.141 2.113 1.007 0.478 0.889 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 7.815 1.951 0.254 0.821 1.000 0.600 CA 1.081 6 residues pruned to eliminate duplicates Z: 18 14.095 1.905 0.592 0.456 0.882 0.647 CB 1.337 18 residues pruned to eliminate duplicates Z: 27 10.129 1.692 0.610 0.325 0.808 0.385 CB 1.094 27 residues pruned to eliminate duplicates Z: 14 16.275 2.023 0.769 0.415 0.923 0.692 CB 1.493 14 residues pruned to eliminate duplicates Z: 16 14.945 1.931 0.730 0.484 0.933 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 21 13.466 1.719 0.538 0.479 0.950 0.550 CB 1.225 21 residues pruned to eliminate duplicates Z: 15 13.922 1.921 0.533 0.434 0.929 0.571 CA 1.457 15 residues pruned to eliminate duplicates Z: 17 18.561 1.959 0.793 0.455 1.000 0.688 CA 1.383 17 residues pruned to eliminate duplicates Z: 16 14.853 1.878 0.703 0.491 0.933 0.600 CB 1.296 16 residues pruned to eliminate duplicates Z: 16 15.693 1.881 0.743 0.438 1.000 0.733 CB 1.317 16 residues pruned to eliminate duplicates Z: 15 12.812 1.913 0.796 0.439 0.857 0.714 CB 1.238 15 residues pruned to eliminate duplicates Z: 39 33.133 2.039 0.711 0.541 0.974 0.684 CA 1.519 39 residues pruned to eliminate duplicates Z: 38 36.187 2.088 0.827 0.585 0.973 0.649 CB 1.477 38 residues pruned to eliminate duplicates Z: 38 34.135 2.076 0.754 0.601 0.946 0.649 CB 1.479 38 residues pruned to eliminate duplicates Z: 25 27.761 2.036 0.883 0.586 0.875 0.583 CA 1.556 25 residues pruned to eliminate duplicates Z: 39 30.681 2.032 0.694 0.572 0.947 0.605 CB 1.424 39 residues pruned to eliminate duplicates Z: 29 25.854 2.047 0.841 0.504 0.857 0.536 CB 1.507 29 residues pruned to eliminate duplicates Z: 26 31.692 2.086 0.828 0.562 0.960 0.520 CB 1.631 26 residues pruned to eliminate duplicates Z: 24 27.816 2.117 0.780 0.586 0.913 0.522 CA 1.552 24 residues pruned to eliminate duplicates Z: 39 35.110 2.084 0.766 0.571 0.921 0.632 CB 1.569 39 residues pruned to eliminate duplicates Z: 25 32.013 2.098 0.939 0.581 0.917 0.625 CB 1.622 25 residues pruned to eliminate duplicates Z: 23 19.429 2.082 0.713 0.465 0.773 0.545 CA 1.557 23 residues pruned to eliminate duplicates Z: 39 32.636 2.055 0.758 0.546 0.921 0.711 CA 1.521 39 residues pruned to eliminate duplicates Z: 30 25.878 1.972 0.671 0.521 0.931 0.621 CA 1.535 30 residues pruned to eliminate duplicates Z: 40 33.352 2.054 0.781 0.565 0.846 0.667 CB 1.620 40 residues pruned to eliminate duplicates Z: 28 25.722 2.025 0.870 0.579 0.778 0.667 CB 1.558 28 residues pruned to eliminate duplicates Z: 14 22.743 2.008 0.887 0.699 0.923 0.769 CA 1.504 14 residues pruned to eliminate duplicates Z: 22 20.151 2.053 0.854 0.477 0.810 0.524 CB 1.461 22 residues pruned to eliminate duplicates Z: 26 30.224 2.078 1.046 0.544 0.880 0.680 CA 1.548 26 residues pruned to eliminate duplicates Z: 13 16.591 2.060 0.460 0.600 1.000 0.667 CA 1.448 13 residues pruned to eliminate duplicates Z: 45 28.750 2.002 0.710 0.508 0.864 0.636 CB 1.455 45 residues pruned to eliminate duplicates Z: 28 31.729 2.040 0.928 0.615 0.926 0.630 CB 1.504 28 residues pruned to eliminate duplicates Z: 14 19.212 2.005 0.979 0.494 0.923 0.538 CA 1.464 14 residues pruned to eliminate duplicates Z: 26 35.073 2.115 0.991 0.663 0.880 0.760 CA 1.628 26 residues pruned to eliminate duplicates Z: 36 27.811 1.964 0.685 0.539 0.857 0.600 CA 1.595 35 residues pruned to eliminate duplicates 6 1.502 1.130 0.426 0.240 0.600 0.200 C 0.939 ? Z: 6 5.426 1.599 0.330 0.443 1.000 1.000 CA 1.211 6 residues pruned to eliminate duplicates Z: 27 16.403 1.882 0.661 0.417 0.808 0.577 CA 1.390 27 residues pruned to eliminate duplicates Z: 21 19.268 2.017 0.538 0.526 0.900 0.600 CA 1.504 22 residues pruned to eliminate duplicates Z: 6 5.823 1.673 0.723 0.413 1.000 0.800 CA 0.990 6 residues pruned to eliminate duplicates Z: 27 22.299 1.999 0.591 0.543 0.885 0.654 CA 1.490 27 residues pruned to eliminate duplicates Z: 60 38.400 2.017 0.708 0.551 0.915 0.661 CA 1.508 60 residues pruned to eliminate duplicates Z: 6 10.610 1.708 0.560 0.803 1.000 0.600 N 1.366 6 residues pruned to eliminate duplicates Z: 34 17.584 1.956 0.492 0.405 0.818 0.515 CA 1.417 34 residues pruned to eliminate duplicates Z: 20 23.336 2.028 0.866 0.567 0.895 0.737 CA 1.482 20 residues pruned to eliminate duplicates Z: 21 19.413 1.989 0.773 0.530 0.850 0.500 CA 1.406 21 residues pruned to eliminate duplicates Z: 46 35.529 2.021 0.875 0.560 0.867 0.667 CA 1.522 46 residues pruned to eliminate duplicates Z: 7 4.504 1.616 0.508 0.344 0.667 0.500 CA 1.340 7 residues pruned to eliminate duplicates Z: 7 4.754 1.816 0.455 0.304 0.833 0.667 CB 1.096 7 residues pruned to eliminate duplicates Z: 12 8.302 1.818 0.521 0.384 0.909 0.364 CB 1.126 12 residues pruned to eliminate duplicates Z: 6 2.166 1.873 0.258 0.116 0.600 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 14 12.679 2.061 0.613 0.386 0.846 0.462 CA 1.412 14 residues pruned to eliminate duplicates Z: 40 24.597 2.070 0.661 0.419 0.846 0.462 CB 1.472 40 residues pruned to eliminate duplicates Z: 19 11.216 2.025 0.535 0.316 0.833 0.333 CB 1.251 19 residues pruned to eliminate duplicates Z: 39 25.958 2.086 0.546 0.481 0.842 0.553 CB 1.580 39 residues pruned to eliminate duplicates Z: 55 25.691 2.047 0.454 0.437 0.852 0.519 CB 1.473 55 residues pruned to eliminate duplicates Z: 57 28.800 2.051 0.508 0.427 0.875 0.482 CB 1.534 57 residues pruned to eliminate duplicates Z: 46 23.798 2.115 0.474 0.412 0.822 0.533 CB 1.518 46 residues pruned to eliminate duplicates Z: 48 26.245 2.122 0.514 0.433 0.830 0.468 CB 1.539 48 residues pruned to eliminate duplicates Z: 14 15.614 1.996 0.319 0.543 1.000 0.615 CB 1.577 14 residues pruned to eliminate duplicates Z: 13 12.352 1.890 0.346 0.484 0.917 0.417 CA 1.553 13 residues pruned to eliminate duplicates Z: 35 23.248 2.061 0.461 0.470 0.882 0.500 CB 1.548 35 residues pruned to eliminate duplicates Z: 41 24.716 2.121 0.549 0.458 0.825 0.600 CB 1.505 41 residues pruned to eliminate duplicates Z: 44 22.799 2.014 0.449 0.435 0.884 0.558 CB 1.441 44 residues pruned to eliminate duplicates Z: 46 22.124 2.022 0.515 0.403 0.844 0.511 CB 1.412 46 residues pruned to eliminate duplicates Z: 30 23.646 2.051 0.453 0.521 0.931 0.655 CB 1.550 30 residues pruned to eliminate duplicates Z: 37 22.943 2.089 0.405 0.471 0.889 0.583 CB 1.509 37 residues pruned to eliminate duplicates Z: 39 24.805 2.032 0.564 0.435 0.895 0.474 CB 1.514 39 residues pruned to eliminate duplicates Z: 42 27.849 2.120 0.660 0.466 0.854 0.561 CB 1.499 42 residues pruned to eliminate duplicates Z: 42 29.304 2.049 0.722 0.466 0.902 0.463 CB 1.488 42 residues pruned to eliminate duplicates Z: 31 21.537 2.021 0.436 0.486 0.900 0.500 CB 1.526 31 residues pruned to eliminate duplicates Z: 47 27.335 2.118 0.556 0.431 0.891 0.543 CB 1.474 47 residues pruned to eliminate duplicates Z: 38 23.392 2.033 0.563 0.445 0.919 0.514 CB 1.394 38 residues pruned to eliminate duplicates Z: 22 18.960 2.101 0.591 0.438 0.857 0.571 CB 1.539 22 residues pruned to eliminate duplicates Z: 26 14.212 1.998 0.455 0.367 0.800 0.560 CB 1.409 26 residues pruned to eliminate duplicates Z: 26 16.581 2.021 0.518 0.346 0.840 0.520 CB 1.521 26 residues pruned to eliminate duplicates Z: 25 17.742 2.021 0.541 0.386 0.833 0.667 CB 1.574 25 residues pruned to eliminate duplicates Z: 18 13.816 2.023 0.624 0.406 0.765 0.529 CB 1.471 18 residues pruned to eliminate duplicates Z: 39 16.858 1.918 0.325 0.420 0.842 0.474 CB 1.390 39 residues pruned to eliminate duplicates Z: 24 15.488 2.065 0.488 0.339 0.783 0.522 CB 1.601 24 residues pruned to eliminate duplicates Z: 25 15.296 2.069 0.457 0.340 0.833 0.500 CB 1.478 25 residues pruned to eliminate duplicates Z: 16 18.410 2.169 0.643 0.430 0.867 0.733 CB 1.655 16 residues pruned to eliminate duplicates Z: 28 14.914 1.972 0.384 0.338 0.852 0.519 CB 1.473 28 residues pruned to eliminate duplicates Z: 23 17.340 2.100 0.512 0.395 0.818 0.545 CB 1.590 23 residues pruned to eliminate duplicates Z: 23 17.087 2.119 0.489 0.386 0.818 0.591 CB 1.592 23 residues pruned to eliminate duplicates Z: 8 6.631 1.906 0.157 0.256 1.000 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 7 6.545 1.947 0.227 0.326 1.000 0.333 CB 1.355 7 residues pruned to eliminate duplicates Z: 8 7.026 1.973 0.256 0.296 1.000 0.429 CB 1.347 8 residues pruned to eliminate duplicates Z: 25 15.230 1.959 0.468 0.347 0.875 0.375 CA 1.459 25 residues pruned to eliminate duplicates Z: 19 9.693 1.773 0.339 0.354 0.944 0.500 CB 1.193 19 residues pruned to eliminate duplicates Z: 17 12.159 1.852 0.357 0.428 0.938 0.375 CB 1.391 17 residues pruned to eliminate duplicates Z: 14 9.221 1.882 0.387 0.389 0.846 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 16 7.237 1.810 0.254 0.409 0.800 0.333 CB 1.132 16 residues pruned to eliminate duplicates Z: 10 5.872 1.541 0.522 0.426 0.889 0.556 CA 1.014 10 residues pruned to eliminate duplicates Z: 7 9.488 1.860 0.539 0.650 1.000 0.667 CB 1.176 7 residues pruned to eliminate duplicates Z: 9 5.250 1.704 0.228 0.487 1.000 0.500 CB 0.898 9 residues pruned to eliminate duplicates Z: 15 13.594 1.973 0.637 0.515 0.857 0.500 CA 1.293 15 residues pruned to eliminate duplicates Z: 12 19.350 2.139 0.760 0.524 1.000 0.455 CA 1.514 12 residues pruned to eliminate duplicates Z: 13 17.602 2.092 0.824 0.427 0.917 0.583 CB 1.568 13 residues pruned to eliminate duplicates Z: 12 17.433 2.050 0.831 0.501 0.909 0.636 CA 1.539 12 residues pruned to eliminate duplicates Z: 13 17.720 2.103 0.828 0.436 0.917 0.417 CA 1.551 13 residues pruned to eliminate duplicates Z: 16 13.031 1.959 0.609 0.377 0.867 0.533 CB 1.404 16 residues pruned to eliminate duplicates Z: 27 20.683 2.010 0.841 0.415 0.846 0.577 CB 1.415 33 residues pruned to eliminate duplicates 6 1.803 1.483 0.382 0.408 0.800 0.600 CB 0.542 ? 7 1.934 1.419 0.629 0.368 0.667 0.333 CA 0.590 ? Z: 6 2.733 1.688 0.009 0.192 1.000 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 9 6.029 1.907 0.652 0.286 0.875 0.375 CA 0.983 9 residues pruned to eliminate duplicates Z: 7 3.634 1.636 0.217 0.344 0.833 0.167 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 6.238 2.036 0.411 0.399 0.833 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 20 17.354 2.029 0.636 0.516 0.895 0.579 CA 1.320 20 residues pruned to eliminate duplicates Z: 23 17.507 2.024 0.718 0.496 0.864 0.455 CA 1.248 23 residues pruned to eliminate duplicates Z: 19 20.597 2.075 0.743 0.541 0.889 0.556 CA 1.450 19 residues pruned to eliminate duplicates Z: 22 15.257 1.985 0.627 0.419 0.857 0.429 CA 1.309 22 residues pruned to eliminate duplicates Z: 19 19.849 2.091 0.690 0.510 0.889 0.611 CA 1.474 19 residues pruned to eliminate duplicates Z: 11 18.751 2.162 0.649 0.686 1.000 0.700 CA 1.402 11 residues pruned to eliminate duplicates Z: 15 10.750 1.869 0.692 0.491 0.857 0.571 CB 1.070 15 residues pruned to eliminate duplicates Z: 18 15.975 2.092 0.515 0.508 0.882 0.706 CB 1.374 18 residues pruned to eliminate duplicates Z: 17 16.177 1.933 0.856 0.545 0.812 0.688 CA 1.328 17 residues pruned to eliminate duplicates Z: 60 35.639 2.031 0.704 0.528 0.932 0.712 CA 1.399 60 residues pruned to eliminate duplicates Z: 41 20.575 1.995 0.573 0.482 0.800 0.550 CB 1.320 41 residues pruned to eliminate duplicates Z: 59 35.935 2.026 0.699 0.541 0.948 0.672 CA 1.390 59 residues pruned to eliminate duplicates Z: 59 32.047 2.026 0.644 0.497 0.931 0.552 CA 1.362 59 residues pruned to eliminate duplicates Z: 27 18.459 1.973 0.470 0.556 0.923 0.538 CA 1.281 27 residues pruned to eliminate duplicates Z: 63 34.924 2.019 0.707 0.529 0.935 0.694 CB 1.337 63 residues pruned to eliminate duplicates Z: 63 33.735 2.031 0.662 0.500 0.903 0.694 CA 1.405 63 residues pruned to eliminate duplicates Z: 40 26.243 2.030 0.642 0.488 0.949 0.590 CB 1.344 40 residues pruned to eliminate duplicates Z: 40 24.615 1.986 0.594 0.490 0.923 0.564 CA 1.363 40 residues pruned to eliminate duplicates Z: 43 25.009 1.919 0.646 0.484 0.929 0.619 CA 1.337 43 residues pruned to eliminate duplicates Z: 84 36.699 1.997 0.677 0.460 0.892 0.590 CB 1.404 84 residues pruned to eliminate duplicates Z: 42 28.288 1.957 0.705 0.550 0.951 0.610 CA 1.325 42 residues pruned to eliminate duplicates Z: 45 24.161 1.969 0.707 0.435 0.909 0.614 CA 1.275 45 residues pruned to eliminate duplicates Z: 56 27.766 1.969 0.650 0.449 0.909 0.618 CA 1.335 56 residues pruned to eliminate duplicates Z: 42 23.337 1.976 0.652 0.436 0.902 0.561 CA 1.322 42 residues pruned to eliminate duplicates Z: 39 26.910 2.005 0.689 0.492 0.947 0.605 CA 1.372 39 residues pruned to eliminate duplicates Z: 52 25.337 1.946 0.540 0.482 0.902 0.627 CA 1.337 52 residues pruned to eliminate duplicates Z: 86 35.800 1.959 0.562 0.497 0.929 0.612 CA 1.369 86 residues pruned to eliminate duplicates Z: 44 29.366 1.974 0.665 0.531 0.953 0.674 CA 1.385 44 residues pruned to eliminate duplicates Z: 40 26.548 2.000 0.684 0.487 0.949 0.641 CA 1.347 40 residues pruned to eliminate duplicates Z: 30 20.233 1.895 0.530 0.472 1.000 0.690 CA 1.333 30 residues pruned to eliminate duplicates Z: 42 25.442 1.980 0.612 0.484 0.902 0.659 CA 1.403 42 residues pruned to eliminate duplicates Z: 56 29.968 1.983 0.689 0.514 0.909 0.655 CA 1.308 56 residues pruned to eliminate duplicates Z: 26 24.727 1.995 0.745 0.582 0.960 0.760 CA 1.368 26 residues pruned to eliminate duplicates Z: 28 24.338 1.994 0.738 0.482 0.963 0.778 CB 1.429 28 residues pruned to eliminate duplicates Z: 40 26.278 2.010 0.709 0.492 0.897 0.590 CB 1.377 40 residues pruned to eliminate duplicates Z: 40 24.753 2.015 0.601 0.475 0.923 0.718 CA 1.365 40 residues pruned to eliminate duplicates Z: 65 33.725 1.996 0.696 0.504 0.953 0.609 CB 1.301 65 residues pruned to eliminate duplicates Z: 41 23.954 1.981 0.622 0.499 0.925 0.675 CA 1.275 41 residues pruned to eliminate duplicates Z: 31 21.332 1.877 0.671 0.495 0.967 0.733 CA 1.292 31 residues pruned to eliminate duplicates Z: 27 21.034 1.932 0.595 0.524 0.962 0.692 CA 1.359 27 residues pruned to eliminate duplicates Z: 39 27.733 2.018 0.652 0.489 0.974 0.658 CA 1.401 39 residues pruned to eliminate duplicates Z: 27 19.926 1.977 0.638 0.483 0.923 0.846 CB 1.331 27 residues pruned to eliminate duplicates Z: 63 36.235 2.049 0.699 0.524 0.935 0.629 CB 1.380 63 residues pruned to eliminate duplicates Z: 26 23.408 1.988 0.665 0.539 1.000 0.800 CA 1.361 26 residues pruned to eliminate duplicates Z: 39 30.033 2.035 0.710 0.536 0.974 0.632 CA 1.387 39 residues pruned to eliminate duplicates Z: 38 25.040 1.984 0.612 0.558 0.946 0.730 CB 1.286 38 residues pruned to eliminate duplicates Z: 52 30.342 2.015 0.733 0.557 0.882 0.627 CB 1.304 52 residues pruned to eliminate duplicates Z: 40 27.992 1.998 0.709 0.540 0.949 0.641 CB 1.330 40 residues pruned to eliminate duplicates Z: 25 23.955 1.957 0.688 0.562 1.000 0.750 CA 1.394 25 residues pruned to eliminate duplicates Z: 40 26.285 2.003 0.647 0.513 0.923 0.641 CA 1.364 40 residues pruned to eliminate duplicates Z: 43 25.887 1.974 0.631 0.478 0.952 0.667 CA 1.331 43 residues pruned to eliminate duplicates Z: 14 5.040 1.617 0.404 0.227 0.769 0.308 CA 1.100 14 residues pruned to eliminate duplicates Z: 23 15.405 1.973 0.595 0.429 0.909 0.591 CA 1.235 23 residues pruned to eliminate duplicates Z: 9 2.576 1.514 0.326 0.186 0.750 0.250 CB 0.883 9 residues pruned to eliminate duplicates Z: 61 33.412 1.973 0.639 0.505 0.950 0.600 CA 1.398 61 residues pruned to eliminate duplicates Z: 27 20.393 1.924 0.715 0.467 0.885 0.615 CA 1.417 27 residues pruned to eliminate duplicates Z: 42 25.827 1.997 0.717 0.445 0.927 0.659 CA 1.344 42 residues pruned to eliminate duplicates Z: 13 10.331 1.915 0.651 0.333 0.833 0.583 CA 1.358 13 residues pruned to eliminate duplicates Z: 51 30.939 1.993 0.687 0.535 0.940 0.640 CB 1.337 51 residues pruned to eliminate duplicates Z: 23 18.532 1.923 0.636 0.469 0.864 0.636 CA 1.502 23 residues pruned to eliminate duplicates Z: 12 4.439 1.675 0.336 0.341 0.818 0.455 CB 0.869 12 residues pruned to eliminate duplicates Z: 22 17.965 1.954 0.605 0.502 0.810 0.714 CA 1.541 22 residues pruned to eliminate duplicates Z: 31 21.075 1.989 0.624 0.462 0.867 0.600 CA 1.429 31 residues pruned to eliminate duplicates Z: 64 27.521 1.986 0.499 0.465 0.889 0.619 CB 1.357 64 residues pruned to eliminate duplicates Z: 46 25.741 1.945 0.647 0.427 0.911 0.511 CA 1.418 46 residues pruned to eliminate duplicates Z: 35 22.041 1.929 0.618 0.507 0.853 0.647 CB 1.410 35 residues pruned to eliminate duplicates Z: 44 22.577 1.963 0.549 0.410 0.884 0.558 CB 1.409 44 residues pruned to eliminate duplicates Z: 22 15.962 1.946 0.568 0.421 0.857 0.619 CA 1.446 22 residues pruned to eliminate duplicates Z: 23 17.623 1.893 0.710 0.411 0.955 0.682 CA 1.335 23 residues pruned to eliminate duplicates Z: 14 11.818 1.886 0.764 0.349 0.846 0.692 CA 1.371 14 residues pruned to eliminate duplicates Z: 32 20.844 1.973 0.673 0.357 0.935 0.581 CA 1.414 32 residues pruned to eliminate duplicates Z: 31 16.378 1.980 0.458 0.292 0.900 0.600 CA 1.453 31 residues pruned to eliminate duplicates Z: 9 8.398 1.892 0.652 0.252 0.875 0.500 CA 1.444 9 residues pruned to eliminate duplicates Z: 7 6.571 1.578 0.990 0.463 0.833 0.500 CA 1.065 7 residues pruned to eliminate duplicates Z: 40 24.324 2.040 0.638 0.425 0.923 0.590 CB 1.366 40 residues pruned to eliminate duplicates Z: 24 20.361 1.925 0.767 0.510 0.913 0.522 CB 1.352 24 residues pruned to eliminate duplicates Z: 25 17.193 2.035 0.575 0.386 0.875 0.542 CA 1.412 25 residues pruned to eliminate duplicates Z: 27 14.261 2.025 0.531 0.364 0.846 0.538 CA 1.234 27 residues pruned to eliminate duplicates Z: 69 31.386 1.995 0.537 0.467 0.912 0.647 CB 1.406 69 residues pruned to eliminate duplicates Z: 33 21.161 2.018 0.787 0.387 0.844 0.531 CB 1.386 33 residues pruned to eliminate duplicates Z: 26 15.260 2.018 0.798 0.326 0.840 0.520 CA 1.212 26 residues pruned to eliminate duplicates Z: 37 21.111 1.919 0.729 0.383 0.889 0.500 CB 1.351 37 residues pruned to eliminate duplicates Z: 44 23.349 1.989 0.667 0.368 0.884 0.488 CA 1.399 44 residues pruned to eliminate duplicates Z: 46 20.345 1.936 0.620 0.378 0.867 0.533 CB 1.271 46 residues pruned to eliminate duplicates Z: 31 21.835 2.032 0.685 0.423 0.933 0.533 CB 1.353 31 residues pruned to eliminate duplicates Z: 19 9.299 1.734 0.659 0.328 0.833 0.500 CB 1.104 19 residues pruned to eliminate duplicates Z: 12 10.928 1.906 0.573 0.525 0.909 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 15 14.183 2.072 0.649 0.466 0.786 0.571 CB 1.461 25 residues pruned to eliminate duplicates Z: 44 25.833 2.004 0.765 0.367 0.907 0.651 CA 1.416 44 residues pruned to eliminate duplicates Z: 31 19.373 1.979 0.734 0.339 0.900 0.533 CB 1.366 31 residues pruned to eliminate duplicates Z: 19 15.291 1.831 0.642 0.497 0.944 0.611 CB 1.273 19 residues pruned to eliminate duplicates Z: 13 12.457 1.991 0.716 0.406 0.917 0.750 CB 1.267 13 residues pruned to eliminate duplicates Z: 23 16.212 2.029 0.817 0.324 0.909 0.500 CA 1.252 23 residues pruned to eliminate duplicates Z: 28 16.854 1.952 0.747 0.345 0.852 0.481 CB 1.321 28 residues pruned to eliminate duplicates Z: 7 5.563 1.831 0.330 0.472 1.000 0.833 CB 0.960 7 residues pruned to eliminate duplicates Z: 13 10.202 1.864 0.667 0.413 0.917 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 42 18.941 1.881 0.638 0.374 0.878 0.537 CB 1.251 42 residues pruned to eliminate duplicates 8 1.777 1.697 0.326 0.071 0.571 0.143 CB 0.914 ? 6 1.975 1.686 0.256 0.254 0.600 0.400 CB 0.922 ? Z: 21 12.571 1.903 0.797 0.427 0.650 0.350 CB 1.364 21 residues pruned to eliminate duplicates Z: 22 9.564 1.727 0.606 0.280 0.762 0.429 CB 1.266 14 residues pruned to eliminate duplicates Z: 6 4.459 1.308 0.849 0.344 1.000 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 16 8.045 1.919 0.527 0.302 0.667 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 19 8.012 1.815 0.373 0.333 0.667 0.389 CB 1.364 19 residues pruned to eliminate duplicates Z: 15 12.169 1.995 0.510 0.380 0.786 0.571 CB 1.561 15 residues pruned to eliminate duplicates Z: 8 8.498 2.011 0.635 0.584 0.714 0.714 CA 1.262 8 residues pruned to eliminate duplicates Z: 9 10.646 2.082 0.554 0.474 0.750 0.375 CA 1.593 9 residues pruned to eliminate duplicates Z: 14 10.239 2.007 0.841 0.399 0.615 0.462 CB 1.389 14 residues pruned to eliminate duplicates Z: 9 12.002 1.967 0.972 0.628 0.625 0.625 CB 1.553 9 residues pruned to eliminate duplicates Z: 10 14.910 2.165 1.062 0.599 0.667 0.667 CB 1.519 10 residues pruned to eliminate duplicates Z: 26 16.227 1.916 0.641 0.399 0.840 0.560 CA 1.366 26 residues pruned to eliminate duplicates Z: 27 22.117 2.046 0.914 0.520 0.846 0.577 CA 1.284 27 residues pruned to eliminate duplicates Z: 28 23.239 2.034 0.932 0.549 0.815 0.630 CA 1.332 28 residues pruned to eliminate duplicates Z: 29 19.442 1.957 0.830 0.496 0.821 0.500 CA 1.254 29 residues pruned to eliminate duplicates Z: 18 19.018 2.084 1.020 0.543 0.824 0.706 CA 1.275 18 residues pruned to eliminate duplicates Z: 18 15.571 2.058 0.771 0.518 0.765 0.647 CA 1.331 18 residues pruned to eliminate duplicates Z: 20 20.958 2.041 1.022 0.477 0.895 0.632 CA 1.333 20 residues pruned to eliminate duplicates Z: 14 15.247 2.077 0.838 0.515 0.769 0.692 CA 1.419 Z: 7 4.743 1.699 0.728 0.412 0.833 0.667 CA 0.868 7 residues pruned to eliminate duplicates Z: 19 15.522 2.042 0.781 0.498 0.778 0.611 CA 1.296 33 residues pruned to eliminate duplicates Z: 21 19.616 2.028 0.746 0.497 0.900 0.550 CB 1.381 21 residues pruned to eliminate duplicates Z: 32 18.954 1.942 0.732 0.463 0.806 0.548 CA 1.303 32 residues pruned to eliminate duplicates Z: 30 20.069 1.954 0.648 0.513 0.828 0.483 CA 1.380 30 residues pruned to eliminate duplicates Z: 16 16.481 1.874 0.675 0.622 0.867 0.600 CB 1.394 Z: 8 9.586 1.833 0.245 0.586 1.000 0.571 N 1.461 Z: 7 4.506 1.615 0.164 0.440 1.000 0.667 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 8.145 1.503 0.638 0.767 1.000 0.600 CA 1.168 5 residues pruned to eliminate duplicates Z: 8 4.423 1.596 0.629 0.372 0.714 0.429 CB 1.032 8 residues pruned to eliminate duplicates Z: 11 9.074 1.817 0.668 0.458 0.900 0.700 CA 1.098 11 residues pruned to eliminate duplicates Z: 6 6.262 1.669 0.392 0.417 1.000 0.600 O 1.315 6 residues pruned to eliminate duplicates Z: 18 10.740 1.892 0.671 0.362 0.765 0.471 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 3.239 1.515 0.610 0.344 0.800 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 20 11.978 1.901 0.672 0.389 0.789 0.526 CB 1.232 20 residues pruned to eliminate duplicates Z: 13 7.336 2.058 0.567 0.312 0.750 0.500 CB 1.079 13 residues pruned to eliminate duplicates Z: 46 24.250 2.087 0.622 0.390 0.911 0.489 CB 1.317 46 residues pruned to eliminate duplicates Z: 50 25.577 2.070 0.719 0.402 0.878 0.510 CB 1.297 50 residues pruned to eliminate duplicates Z: 39 24.408 2.126 0.670 0.444 0.921 0.553 CB 1.282 39 residues pruned to eliminate duplicates Z: 104 40.478 2.071 0.604 0.413 0.932 0.553 CA 1.410 104 residues pruned to eliminate duplicates Z: 36 25.490 2.105 0.630 0.498 0.914 0.543 CB 1.376 36 residues pruned to eliminate duplicates Z: 40 20.980 2.058 0.568 0.434 0.897 0.564 CB 1.242 40 residues pruned to eliminate duplicates Z: 36 23.491 2.077 0.596 0.475 0.914 0.514 CB 1.343 36 residues pruned to eliminate duplicates Z: 23 17.265 2.092 0.647 0.505 0.955 0.545 CB 1.113 23 residues pruned to eliminate duplicates Z: 26 21.080 2.108 0.796 0.501 0.880 0.560 CB 1.265 26 residues pruned to eliminate duplicates Z: 36 24.388 2.074 0.675 0.480 0.914 0.514 CB 1.325 36 residues pruned to eliminate duplicates Z: 36 24.926 2.091 0.727 0.482 0.914 0.600 CB 1.299 36 residues pruned to eliminate duplicates Z: 40 23.080 2.063 0.705 0.486 0.897 0.590 CB 1.187 40 residues pruned to eliminate duplicates Z: 36 23.242 2.084 0.723 0.492 0.914 0.571 CB 1.207 36 residues pruned to eliminate duplicates Z: 35 25.703 2.130 0.597 0.527 0.971 0.529 CB 1.300 35 residues pruned to eliminate duplicates Z: 17 13.040 2.068 0.426 0.428 0.875 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 35 23.880 2.122 0.555 0.511 0.941 0.559 CB 1.305 35 residues pruned to eliminate duplicates Z: 35 26.838 2.102 0.721 0.501 0.912 0.588 CB 1.393 35 residues pruned to eliminate duplicates Z: 23 21.432 2.117 0.775 0.568 0.955 0.636 CB 1.193 23 residues pruned to eliminate duplicates Z: 30 21.264 2.092 0.592 0.493 0.897 0.552 CB 1.331 30 residues pruned to eliminate duplicates Z: 35 28.635 2.111 0.697 0.509 0.971 0.706 CB 1.401 35 residues pruned to eliminate duplicates Z: 36 28.084 2.128 0.692 0.546 0.943 0.686 CB 1.336 36 residues pruned to eliminate duplicates Z: 29 24.314 2.096 0.650 0.489 0.964 0.643 CB 1.392 29 residues pruned to eliminate duplicates Z: 20 12.280 1.871 0.624 0.384 0.842 0.421 CB 1.246 20 residues pruned to eliminate duplicates Z: 36 25.759 2.098 0.750 0.526 0.886 0.686 CB 1.305 36 residues pruned to eliminate duplicates Z: 41 22.623 1.958 0.828 0.447 0.875 0.500 CB 1.206 40 residues pruned to eliminate duplicates 6 1.963 1.406 0.496 0.405 1.000 0.600 CA 0.461 ? Z: 6 3.433 1.676 0.584 0.293 1.000 0.200 CA 0.729 6 residues pruned to eliminate duplicates Z: 28 19.808 2.075 0.523 0.437 0.926 0.481 CB 1.390 28 residues pruned to eliminate duplicates Z: 38 18.701 2.014 0.655 0.382 0.811 0.514 CB 1.289 38 residues pruned to eliminate duplicates Z: 19 15.948 1.962 0.826 0.371 0.833 0.556 CB 1.446 19 residues pruned to eliminate duplicates Z: 38 26.899 2.088 0.777 0.504 0.892 0.541 CB 1.330 38 residues pruned to eliminate duplicates Z: 28 14.635 1.898 0.659 0.434 0.741 0.444 CB 1.293 28 residues pruned to eliminate duplicates Z: 38 26.641 2.102 0.796 0.484 0.865 0.595 CB 1.363 38 residues pruned to eliminate duplicates Z: 25 17.654 2.015 0.784 0.369 0.792 0.375 CB 1.458 25 residues pruned to eliminate duplicates Z: 7 5.815 1.821 0.829 0.337 0.833 0.333 CB 1.022 7 residues pruned to eliminate duplicates Z: 7 6.958 1.627 0.930 0.497 0.667 0.333 CA 1.360 7 residues pruned to eliminate duplicates Z: 6 7.248 1.878 0.942 0.399 0.800 0.400 CB 1.236 8 residues pruned to eliminate duplicates Z: 6 4.613 1.376 0.435 0.433 1.000 1.000 CA 1.120 6 residues pruned to eliminate duplicates 541 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 11 D: 160 E: 59 F: 73 G: 16 H: 124 I: 16 J: 9 K: 58 CC for partial structure against native data = 36.63 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.413, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.727 for dens.mod. cycle 2 = 0.301, Contrast = 0.563, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.768 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.47 - 3.02 - 2.74 - 2.54 - 2.39 - 2.26 - 2.16 - 2.08 - 2.00 0.706 0.732 0.725 0.687 0.647 0.657 0.637 0.606 0.587 0.569 0.862 0.888 0.895 0.851 0.809 0.825 0.865 0.846 0.743 0.699 N 5071 5015 5093 5032 5069 5009 5355 5091 4824 4827 Estimated mean FOM = 0.656 Pseudo-free CC = 68.20 % Best trace (cycle 1 with CC 38.51%) was saved as ./2ich-2.0-parrot-mrncs/2ich-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 7.2 - FFTs and peak-searches 23.7 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1693.5 - Tripeptide search 14226.3 - Chain tracing 0.0 - NCS analysis 50.6 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:32:43 Total time: 16002.72 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 268.09 Used memory is bytes: 23417384