null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:57:02 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-noncs/2ich-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.ins Phases from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phi Native data from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.hkl Listing output to ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.lst Phases output to ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phs Poly-Ala trace output to ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 50386 Reflections read from file ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phi 50386 Reflections read from file ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.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 = 0.426, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.545, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4295 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 855 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 22.677 2.033 0.817 0.484 1.000 0.556 CA 1.470 B: 22 25.506 1.946 1.078 0.624 0.905 0.619 CB 1.354 C: 27 24.967 1.788 1.021 0.554 0.885 0.692 CB 1.454 D: 18 18.963 1.862 0.711 0.606 0.941 0.706 CA 1.387 19 residues pruned to eliminate duplicates E: 19 9.702 1.756 0.347 0.469 0.889 0.556 CB 1.123 F: 40 16.369 1.821 0.572 0.452 0.872 0.436 CB 1.103 G: 27 23.314 1.856 0.864 0.596 0.885 0.692 CB 1.363 H: 20 19.211 1.931 0.690 0.453 0.947 0.632 CB 1.496 20 residues pruned to eliminate duplicates I: 23 12.474 1.759 0.733 0.370 0.864 0.545 CB 1.161 9 residues pruned to eliminate duplicates J: 8 8.952 1.947 0.815 0.464 0.857 0.429 CB 1.159 K: 25 23.689 1.912 1.090 0.653 0.875 0.708 CB 1.200 15 residues pruned to eliminate duplicates L: 29 12.527 1.896 0.518 0.370 0.786 0.393 CB 1.203 29 residues pruned to eliminate duplicates M: 18 15.638 1.787 0.678 0.566 0.882 0.647 CA 1.344 N: 19 14.369 1.785 0.868 0.558 0.778 0.611 CB 1.234 19 residues pruned to eliminate duplicates O: 20 17.356 1.905 0.779 0.526 0.842 0.632 CA 1.359 11 residues pruned to eliminate duplicates P: 34 15.659 1.810 0.655 0.424 0.818 0.394 CB 1.204 30 residues pruned to eliminate duplicates Q: 23 13.154 1.825 0.579 0.467 0.727 0.500 CB 1.383 23 residues pruned to eliminate duplicates R: 30 12.659 1.736 0.775 0.310 0.862 0.448 CB 1.093 8 residues pruned to eliminate duplicates S: 6 6.401 1.680 1.136 0.344 0.800 0.400 CA 1.181 T: 9 9.140 1.610 0.557 0.661 1.000 0.750 N 1.110 9 residues pruned to eliminate duplicates U: 24 13.928 1.884 0.558 0.394 0.826 0.565 CB 1.339 24 residues pruned to eliminate duplicates V: 16 14.700 1.855 0.621 0.493 1.000 0.400 CB 1.271 6 residues pruned to eliminate duplicates W: 7 8.329 1.608 0.935 0.634 0.833 0.833 N 1.156 X: 27 27.935 1.914 1.148 0.552 0.923 0.577 CB 1.372 27 residues pruned to eliminate duplicates Y: 68 35.541 1.955 0.725 0.491 0.925 0.746 CA 1.405 27 residues pruned to eliminate duplicates Z: 27 20.463 1.920 0.667 0.577 0.885 0.615 CB 1.316 26 residues pruned to eliminate duplicates Z: 57 31.110 1.920 0.629 0.515 0.946 0.750 CA 1.383 56 residues pruned to eliminate duplicates Z: 14 11.393 1.877 0.555 0.584 1.000 0.462 CB 0.999 Z: 72 35.686 1.982 0.731 0.516 0.958 0.620 CB 1.269 Z: 19 19.808 1.863 0.817 0.600 0.944 0.722 CB 1.327 22 residues pruned to eliminate duplicates Z: 55 22.670 1.901 0.696 0.424 0.833 0.444 CB 1.242 55 residues pruned to eliminate duplicates Z: 20 22.759 1.974 1.002 0.573 0.895 0.632 CB 1.377 20 residues pruned to eliminate duplicates Z: 15 15.201 1.853 0.891 0.449 0.929 0.571 CB 1.316 Z: 17 17.940 1.876 0.777 0.621 0.875 0.688 CB 1.373 17 residues pruned to eliminate duplicates Z: 19 12.032 1.805 0.633 0.409 0.778 0.500 CB 1.361 19 residues pruned to eliminate duplicates Z: 61 31.199 1.996 0.721 0.478 0.850 0.450 CB 1.410 61 residues pruned to eliminate duplicates Z: 8 14.596 1.982 1.387 0.582 1.000 0.571 CB 1.077 Z: 7 3.969 1.571 0.717 0.433 0.667 0.500 CA 0.966 Z: 18 14.647 1.850 1.076 0.350 0.824 0.353 CB 1.322 7 residues pruned to eliminate duplicates Z: 52 28.846 1.948 0.710 0.457 0.902 0.588 CA 1.404 52 residues pruned to eliminate duplicates Z: 65 31.647 1.912 0.675 0.483 0.938 0.594 CB 1.341 65 residues pruned to eliminate duplicates Z: 29 18.279 1.779 0.786 0.483 0.893 0.679 CA 1.239 29 residues pruned to eliminate duplicates Z: 38 15.730 1.947 0.493 0.340 0.865 0.486 CB 1.225 30 residues pruned to eliminate duplicates Z: 23 14.823 1.948 0.694 0.423 0.864 0.364 CA 1.202 20 residues pruned to eliminate duplicates Z: 17 15.374 1.819 0.412 0.516 1.000 0.625 CB 1.472 17 residues pruned to eliminate duplicates Z: 12 11.579 1.972 0.505 0.438 0.909 0.455 CA 1.379 7 residues pruned to eliminate duplicates Z: 10 4.865 1.647 0.196 0.334 1.000 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 16 9.575 1.756 0.561 0.491 0.800 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 12 6.249 1.641 0.103 0.501 0.909 0.636 CB 1.144 13 residues pruned to eliminate duplicates Z: 62 29.025 1.915 0.758 0.438 0.869 0.508 CB 1.354 68 residues pruned to eliminate duplicates Z: 21 18.623 2.007 0.833 0.408 0.850 0.600 CB 1.467 21 residues pruned to eliminate duplicates Z: 6 2.801 1.702 0.347 0.294 0.800 0.600 CB 0.860 4 residues pruned to eliminate duplicates Z: 8 7.291 1.462 0.784 0.487 0.857 0.714 CB 1.249 Z: 48 30.657 1.891 0.940 0.525 0.851 0.596 CB 1.398 74 residues pruned to eliminate duplicates Z: 44 24.411 1.933 0.877 0.446 0.837 0.535 CB 1.296 44 residues pruned to eliminate duplicates Z: 48 29.557 1.866 0.767 0.534 0.957 0.702 CA 1.321 48 residues pruned to eliminate duplicates Z: 13 12.813 1.902 0.622 0.579 0.917 0.750 CA 1.213 Z: 38 20.231 1.803 0.665 0.546 0.892 0.622 CB 1.188 32 residues pruned to eliminate duplicates Z: 12 9.936 1.791 0.825 0.510 0.909 0.818 CB 0.998 12 residues pruned to eliminate duplicates Z: 6 3.597 1.599 0.572 0.447 0.600 0.600 CA 1.126 Z: 8 7.455 1.549 0.491 0.581 1.000 0.286 CA 1.129 8 residues pruned to eliminate duplicates Z: 16 8.453 1.883 0.803 0.332 0.733 0.467 CB 1.053 16 residues pruned to eliminate duplicates Z: 12 10.245 1.713 0.836 0.662 0.909 0.727 CB 0.930 12 residues pruned to eliminate duplicates Z: 27 14.376 1.875 0.395 0.383 0.885 0.615 CA 1.380 27 residues pruned to eliminate duplicates Z: 15 9.206 1.808 0.629 0.426 0.857 0.571 CB 1.053 15 residues pruned to eliminate duplicates Z: 26 21.358 1.824 0.827 0.581 0.960 0.800 CA 1.236 26 residues pruned to eliminate duplicates Z: 16 14.087 1.968 0.574 0.506 0.933 0.600 CB 1.251 16 residues pruned to eliminate duplicates Z: 27 19.849 1.868 0.609 0.505 0.923 0.654 CA 1.397 27 residues pruned to eliminate duplicates Z: 6 7.200 1.887 0.431 0.513 0.800 0.800 CA 1.471 6 residues pruned to eliminate duplicates Z: 35 24.765 1.881 0.680 0.554 1.000 0.765 CA 1.274 35 residues pruned to eliminate duplicates Z: 39 20.279 1.847 0.747 0.456 0.816 0.632 CB 1.307 39 residues pruned to eliminate duplicates Z: 18 14.284 1.815 0.722 0.519 0.882 0.353 CA 1.232 18 residues pruned to eliminate duplicates Z: 28 17.711 1.778 0.614 0.481 0.926 0.630 CB 1.308 28 residues pruned to eliminate duplicates Z: 28 19.079 1.755 0.775 0.519 0.926 0.852 CA 1.249 28 residues pruned to eliminate duplicates Z: 59 35.090 1.977 0.914 0.518 0.879 0.603 CB 1.360 59 residues pruned to eliminate duplicates Z: 12 9.588 1.909 0.526 0.457 0.818 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 11 4.647 1.629 0.696 0.389 0.600 0.200 CA 0.996 11 residues pruned to eliminate duplicates Z: 9 13.473 1.902 0.895 0.546 0.875 0.625 CA 1.443 9 residues pruned to eliminate duplicates Z: 13 8.431 1.632 0.776 0.404 0.917 0.667 CB 1.013 13 residues pruned to eliminate duplicates Z: 11 6.865 1.592 0.182 0.490 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 12 23.295 1.874 0.963 0.737 1.000 0.909 CA 1.543 Z: 18 18.326 1.980 0.674 0.482 0.941 0.588 CA 1.451 18 residues pruned to eliminate duplicates Z: 17 15.587 1.945 0.529 0.505 0.875 0.500 CB 1.491 17 residues pruned to eliminate duplicates Z: 7 6.728 1.647 0.844 0.377 1.000 0.667 CB 1.031 7 residues pruned to eliminate duplicates Z: 7 3.526 1.657 0.089 0.416 0.833 0.667 CB 1.046 Z: 19 18.344 1.858 0.833 0.582 0.889 0.667 CB 1.320 19 residues pruned to eliminate duplicates Z: 8 2.870 1.539 0.820 0.287 0.714 0.429 CA 0.689 Z: 12 11.366 1.793 0.870 0.539 0.818 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 8 11.871 1.725 1.025 0.734 1.000 0.857 CA 1.041 Z: 16 11.605 1.836 1.001 0.562 0.800 0.667 CB 0.960 Z: 20 15.797 1.904 0.921 0.578 0.842 0.632 CB 1.092 Z: 27 18.909 1.816 0.843 0.525 0.923 0.692 CA 1.171 27 residues pruned to eliminate duplicates Z: 13 12.923 1.796 0.750 0.449 0.917 0.667 CA 1.364 13 residues pruned to eliminate duplicates Z: 18 15.247 1.808 0.641 0.543 0.882 0.765 CB 1.355 18 residues pruned to eliminate duplicates Z: 53 33.725 1.964 0.874 0.576 0.904 0.615 CB 1.306 53 residues pruned to eliminate duplicates Z: 11 11.812 1.851 0.778 0.444 0.900 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 40 26.078 1.821 0.900 0.542 0.897 0.692 CB 1.290 26 residues pruned to eliminate duplicates Z: 66 30.405 1.988 0.598 0.468 0.938 0.631 CB 1.307 66 residues pruned to eliminate duplicates Z: 12 11.735 1.909 0.699 0.387 0.818 0.455 CB 1.504 12 residues pruned to eliminate duplicates Z: 19 12.474 1.675 0.596 0.494 1.000 0.667 CB 1.106 5 residues pruned to eliminate duplicates Z: 9 11.806 1.916 0.647 0.719 0.875 0.750 CA 1.240 9 residues pruned to eliminate duplicates Z: 57 26.820 1.921 0.817 0.429 0.893 0.518 CB 1.238 68 residues pruned to eliminate duplicates Z: 12 6.645 1.592 -0.096 0.636 0.909 0.727 C 1.348 7 1.350 1.400 -0.155 0.492 0.833 0.500 CB 0.564 ? Z: 12 5.647 1.691 0.411 0.385 0.727 0.273 CB 1.109 11 residues pruned to eliminate duplicates Z: 30 18.093 1.909 0.729 0.430 0.828 0.448 CB 1.322 30 residues pruned to eliminate duplicates Z: 6 9.478 1.721 0.588 0.840 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 14.496 1.861 1.184 0.626 1.000 0.600 CA 1.416 Z: 49 28.738 1.860 0.822 0.554 0.896 0.729 CA 1.296 49 residues pruned to eliminate duplicates Z: 13 6.494 1.560 0.308 0.358 0.917 0.583 CB 1.168 21 residues pruned to eliminate duplicates Z: 20 15.539 2.001 0.459 0.486 0.895 0.526 CB 1.384 20 residues pruned to eliminate duplicates Z: 20 10.190 1.815 0.378 0.488 0.789 0.526 CB 1.198 20 residues pruned to eliminate duplicates Z: 44 23.448 1.920 0.764 0.471 0.860 0.558 CB 1.264 44 residues pruned to eliminate duplicates Z: 16 15.051 1.963 0.877 0.444 0.800 0.600 CB 1.396 16 residues pruned to eliminate duplicates Z: 20 12.561 1.835 0.544 0.474 0.895 0.632 CB 1.168 13 residues pruned to eliminate duplicates Z: 60 33.552 1.966 0.805 0.523 0.915 0.610 CB 1.314 60 residues pruned to eliminate duplicates Z: 103 39.637 1.986 0.723 0.444 0.892 0.549 CB 1.362 106 residues pruned to eliminate duplicates Z: 26 25.955 1.931 0.899 0.561 1.000 0.680 CA 1.334 26 residues pruned to eliminate duplicates Z: 7 3.377 1.524 0.016 0.410 0.833 0.667 CB 1.174 Z: 40 24.660 1.944 0.810 0.441 0.923 0.615 CA 1.292 40 residues pruned to eliminate duplicates Z: 10 12.550 1.745 0.697 0.657 0.889 0.889 CA 1.373 10 residues pruned to eliminate duplicates Z: 14 9.825 1.778 0.524 0.523 0.846 0.538 CB 1.162 9 residues pruned to eliminate duplicates Z: 23 24.643 1.899 0.725 0.640 0.955 0.636 CA 1.474 26 residues pruned to eliminate duplicates Z: 27 20.832 1.807 0.752 0.568 0.923 0.808 CA 1.310 27 residues pruned to eliminate duplicates Z: 64 30.849 1.944 0.769 0.440 0.873 0.476 CA 1.378 66 residues pruned to eliminate duplicates Z: 25 21.277 1.960 0.746 0.527 0.875 0.708 CA 1.412 25 residues pruned to eliminate duplicates Z: 17 12.287 1.763 0.448 0.445 0.938 0.500 CA 1.358 17 residues pruned to eliminate duplicates Z: 12 8.850 1.768 0.543 0.421 0.909 0.636 CA 1.168 12 residues pruned to eliminate duplicates Z: 15 12.170 1.866 0.562 0.462 0.857 0.786 CA 1.353 15 residues pruned to eliminate duplicates Z: 15 12.970 1.814 0.913 0.405 0.857 0.500 CB 1.288 16 residues pruned to eliminate duplicates Z: 15 11.869 1.729 0.399 0.518 0.929 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 21 14.875 1.832 0.602 0.460 0.900 0.450 CA 1.311 19 residues pruned to eliminate duplicates Z: 17 8.997 1.810 0.509 0.466 0.938 0.500 CB 0.909 16 residues pruned to eliminate duplicates Z: 10 13.606 1.893 0.753 0.661 0.889 0.778 CB 1.325 10 residues pruned to eliminate duplicates Z: 13 8.414 1.670 0.695 0.350 0.750 0.417 CA 1.346 13 residues pruned to eliminate duplicates Z: 7 7.143 1.513 1.378 0.535 0.667 0.500 C 1.175 7 residues pruned to eliminate duplicates Z: 13 11.568 1.937 0.730 0.408 1.000 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 13 5.070 1.686 0.599 0.375 0.833 0.583 CA 0.745 8 residues pruned to eliminate duplicates Z: 17 19.911 1.909 0.813 0.585 0.938 0.812 CB 1.414 17 residues pruned to eliminate duplicates Z: 7 9.354 1.544 0.928 0.743 1.000 0.833 N 1.032 7 residues pruned to eliminate duplicates Z: 8 6.309 1.731 0.679 0.717 1.000 0.714 CB 0.674 Z: 17 9.640 1.651 0.425 0.419 0.938 0.375 CB 1.189 17 residues pruned to eliminate duplicates Z: 18 15.940 1.827 1.042 0.602 0.882 0.824 CA 1.065 18 residues pruned to eliminate duplicates Z: 21 19.017 1.984 0.710 0.502 0.950 0.750 CB 1.316 21 residues pruned to eliminate duplicates Z: 20 17.645 1.971 0.704 0.465 0.842 0.579 CA 1.483 20 residues pruned to eliminate duplicates Z: 9 10.518 1.870 1.180 0.570 0.750 0.750 CB 1.136 Z: 8 3.280 1.344 0.352 0.475 0.857 0.571 CB 0.816 Z: 9 18.067 1.902 0.728 0.730 1.000 1.000 CA 1.580 9 residues pruned to eliminate duplicates Z: 37 29.355 1.923 0.911 0.546 0.889 0.611 CA 1.431 37 residues pruned to eliminate duplicates Z: 11 11.504 1.805 0.887 0.624 0.900 0.700 CB 1.055 Z: 11 14.937 1.705 0.919 0.656 1.000 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 8 6.907 1.732 -0.161 0.720 1.000 0.857 CB 1.473 Z: 10 8.140 1.686 0.010 0.764 1.000 0.889 CB 1.261 12 residues pruned to eliminate duplicates Z: 26 17.827 1.764 0.580 0.547 0.960 0.680 CA 1.273 26 residues pruned to eliminate duplicates Z: 6 6.734 1.795 0.481 0.467 1.000 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 17 13.753 1.840 0.538 0.457 1.000 0.562 CA 1.269 17 residues pruned to eliminate duplicates Z: 7 11.348 1.801 0.565 0.685 1.000 0.667 CB 1.387 Z: 70 33.481 1.965 0.803 0.491 0.870 0.652 CB 1.320 69 residues pruned to eliminate duplicates Z: 12 13.830 1.902 0.751 0.561 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 11 13.418 1.892 0.699 0.582 0.900 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 8 7.723 1.773 1.031 0.615 1.000 0.857 CB 0.727 6 residues pruned to eliminate duplicates Z: 6 3.219 1.851 -0.131 0.646 0.800 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 21 21.943 1.971 0.649 0.601 0.950 0.600 CA 1.443 21 residues pruned to eliminate duplicates Z: 6 7.520 1.672 0.795 0.622 0.800 0.600 CB 1.248 Z: 8 6.399 1.887 0.406 0.555 0.857 0.571 CA 1.008 8 residues pruned to eliminate duplicates Z: 8 6.566 1.742 0.773 0.305 0.714 0.429 CA 1.397 5 residues pruned to eliminate duplicates Z: 27 19.021 1.785 0.789 0.517 0.885 0.615 CA 1.298 33 residues pruned to eliminate duplicates Z: 22 11.082 1.658 0.421 0.395 0.905 0.381 CA 1.267 18 residues pruned to eliminate duplicates Z: 6 3.261 1.468 0.246 0.600 0.800 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 13 14.055 1.871 0.531 0.557 1.000 0.583 CA 1.339 12 residues pruned to eliminate duplicates Z: 8 10.434 1.879 0.763 0.526 0.857 0.571 CA 1.354 Z: 20 16.533 1.883 0.601 0.571 0.895 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 9 6.432 1.666 -0.074 0.595 1.000 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 72 33.413 1.958 0.618 0.492 0.901 0.620 CA 1.400 72 residues pruned to eliminate duplicates Z: 11 7.384 1.591 0.348 0.439 1.000 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 14 14.062 1.820 0.747 0.525 1.000 0.538 CA 1.197 14 residues pruned to eliminate duplicates Z: 6 2.712 1.906 0.131 0.362 0.800 0.400 CA 0.816 6 residues pruned to eliminate duplicates Z: 61 29.184 1.834 0.669 0.494 0.933 0.550 CA 1.328 65 residues pruned to eliminate duplicates Z: 60 30.662 1.974 0.729 0.472 0.915 0.593 CB 1.315 60 residues pruned to eliminate duplicates Z: 6 3.850 1.609 -0.034 0.491 1.000 0.400 N 1.117 Z: 13 6.147 1.522 0.367 0.432 0.833 0.667 CA 1.099 13 residues pruned to eliminate duplicates Z: 10 7.559 1.588 0.634 0.501 0.778 0.667 N 1.248 Z: 8 8.578 1.617 1.141 0.424 0.714 0.143 C 1.419 7 residues pruned to eliminate duplicates Z: 6 2.168 1.473 -0.046 0.683 0.800 0.800 CB 0.729 Z: 14 9.184 1.563 0.818 0.563 0.846 0.615 N 0.997 Z: 6 7.339 1.804 0.688 0.560 1.000 0.600 CA 1.017 Z: 26 18.442 1.779 0.765 0.480 0.880 0.720 CA 1.363 36 residues pruned to eliminate duplicates Z: 14 21.496 1.960 0.835 0.699 0.923 0.692 CB 1.497 14 residues pruned to eliminate duplicates Z: 6 7.141 1.717 0.191 0.855 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 51 29.277 1.879 0.777 0.462 0.960 0.720 CA 1.342 51 residues pruned to eliminate duplicates Z: 10 7.292 1.737 1.007 0.667 0.778 0.667 CB 0.769 8 residues pruned to eliminate duplicates Z: 6 5.147 1.499 0.666 0.414 1.000 0.600 CB 1.009 Z: 6 4.284 1.554 0.605 0.313 0.800 0.400 N 1.181 6 residues pruned to eliminate duplicates Z: 13 11.829 1.894 0.787 0.337 0.833 0.500 CB 1.446 13 residues pruned to eliminate duplicates Z: 7 6.570 1.833 0.409 0.785 0.833 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 18 12.372 1.897 0.714 0.432 0.824 0.647 CB 1.202 18 residues pruned to eliminate duplicates Z: 13 8.812 1.819 0.331 0.417 0.833 0.500 CB 1.375 13 residues pruned to eliminate duplicates 6 0.902 1.475 1.195 0.592 0.600 0.600 CB 0.190 ? Z: 16 10.405 1.703 0.934 0.369 0.733 0.533 N 1.280 16 residues pruned to eliminate duplicates Z: 6 5.783 1.710 0.685 0.473 0.800 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 11 8.611 1.496 0.670 0.592 1.000 0.800 CA 0.998 11 residues pruned to eliminate duplicates Z: 9 5.708 1.688 0.469 0.280 0.875 0.500 CB 1.193 Z: 19 16.645 1.920 0.849 0.453 0.889 0.611 CA 1.304 19 residues pruned to eliminate duplicates Z: 17 12.037 1.871 0.689 0.495 0.938 0.562 CB 1.021 17 residues pruned to eliminate duplicates Z: 19 17.013 1.946 0.761 0.479 0.889 0.778 CB 1.345 19 residues pruned to eliminate duplicates Z: 26 21.243 2.000 0.730 0.475 0.920 0.720 CB 1.368 26 residues pruned to eliminate duplicates Z: 8 9.308 1.574 0.815 0.871 0.857 0.714 CA 1.048 8 residues pruned to eliminate duplicates Z: 26 13.229 1.676 0.641 0.390 0.840 0.480 CB 1.287 30 residues pruned to eliminate duplicates Z: 11 6.100 1.486 0.700 0.310 0.800 0.400 O 1.179 Z: 22 12.320 1.808 0.683 0.385 0.810 0.476 CB 1.232 22 residues pruned to eliminate duplicates Z: 6 4.188 1.760 -0.024 0.582 0.800 0.600 CA 1.260 Z: 21 4.777 1.631 0.266 0.183 0.700 0.250 CB 1.081 22 residues pruned to eliminate duplicates Z: 7 4.213 1.579 0.761 0.411 0.667 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 17 12.591 1.810 0.558 0.519 0.938 0.562 CB 1.168 22 residues pruned to eliminate duplicates Z: 50 33.128 1.988 0.727 0.530 0.980 0.592 CB 1.367 50 residues pruned to eliminate duplicates Z: 8 9.542 1.717 0.822 0.631 0.857 0.857 CA 1.189 8 residues pruned to eliminate duplicates Z: 6 4.311 1.528 0.291 0.439 1.000 0.400 CA 1.042 6 residues pruned to eliminate duplicates Z: 9 7.168 1.797 0.495 0.554 1.000 0.500 CA 0.895 6 residues pruned to eliminate duplicates Z: 7 3.681 1.610 0.323 0.560 1.000 1.000 CB 0.666 Z: 8 6.022 1.773 0.717 0.292 0.714 0.429 N 1.321 8 residues pruned to eliminate duplicates 6 1.818 1.169 0.507 0.375 0.600 0.400 C 0.879 ? Z: 7 2.428 1.410 0.755 0.510 1.000 0.667 CB 0.397 Z: 61 37.700 2.005 0.846 0.566 0.917 0.717 CB 1.345 62 residues pruned to eliminate duplicates Z: 10 11.607 1.869 0.601 0.709 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 7.112 1.725 0.762 0.722 0.857 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 10 12.549 1.869 0.525 0.700 0.889 0.778 CB 1.376 10 residues pruned to eliminate duplicates Z: 57 31.149 2.004 0.709 0.487 0.893 0.589 CB 1.379 57 residues pruned to eliminate duplicates Z: 6 2.785 1.375 0.186 0.530 1.000 0.400 CB 0.742 Z: 7 2.333 1.522 -0.184 0.336 1.000 0.667 CB 0.917 Z: 13 7.529 1.554 0.567 0.414 0.833 0.250 CA 1.172 Z: 10 8.063 1.746 0.393 0.540 0.778 0.333 CB 1.366 Z: 7 2.725 1.603 0.110 0.444 0.667 0.500 CB 0.993 Z: 7 6.472 1.491 0.667 0.495 1.000 0.500 CA 1.069 Z: 12 2.971 1.601 0.252 0.294 0.636 0.182 CA 0.885 12 residues pruned to eliminate duplicates Z: 17 9.615 1.800 0.626 0.277 0.812 0.438 CB 1.301 17 residues pruned to eliminate duplicates Z: 35 19.085 1.833 0.467 0.507 0.912 0.618 CA 1.325 35 residues pruned to eliminate duplicates Z: 23 17.791 1.895 0.887 0.602 0.909 0.636 CB 1.059 23 residues pruned to eliminate duplicates Z: 7 4.649 1.622 0.363 0.402 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 36 27.068 1.867 0.715 0.577 1.000 0.771 CA 1.327 36 residues pruned to eliminate duplicates Z: 6 5.475 1.646 0.368 0.591 0.800 0.800 CB 1.246 6 residues pruned to eliminate duplicates Z: 20 21.892 2.055 0.657 0.500 0.947 0.737 CA 1.558 20 residues pruned to eliminate duplicates Z: 7 3.242 1.753 0.084 0.427 0.667 0.500 CB 1.127 Z: 62 32.624 1.963 0.826 0.523 0.902 0.689 CB 1.263 62 residues pruned to eliminate duplicates 6 0.868 1.093 0.312 0.492 0.600 0.600 CB 0.455 ? Z: 11 12.490 1.784 0.755 0.631 0.800 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 6.615 1.425 0.924 0.510 1.000 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 12 3.791 1.554 0.061 0.238 0.727 0.273 CB 1.292 12 residues pruned to eliminate duplicates Z: 17 10.417 1.756 0.711 0.355 0.812 0.562 CB 1.249 17 residues pruned to eliminate duplicates Z: 22 9.629 1.801 0.202 0.396 0.952 0.429 CB 1.137 22 residues pruned to eliminate duplicates Z: 6 3.857 1.374 -0.069 0.637 1.000 0.600 C 1.186 Z: 8 4.971 1.666 0.254 0.585 0.857 0.714 CB 0.967 Z: 7 9.279 1.632 0.877 0.553 0.833 0.667 CA 1.409 7 residues pruned to eliminate duplicates Z: 10 3.215 1.483 0.029 0.513 0.778 0.333 CB 0.891 Z: 47 22.179 1.793 0.668 0.420 0.891 0.543 CB 1.334 47 residues pruned to eliminate duplicates Z: 30 15.752 1.800 0.488 0.437 0.931 0.310 CB 1.252 30 residues pruned to eliminate duplicates Z: 7 4.467 1.727 -0.076 0.623 1.000 0.667 CB 1.018 Z: 19 14.412 1.805 0.842 0.534 0.889 0.556 CB 1.112 19 residues pruned to eliminate duplicates Z: 24 16.093 1.828 0.882 0.592 0.826 0.609 CB 1.081 24 residues pruned to eliminate duplicates Z: 16 10.948 1.710 0.642 0.437 0.933 0.467 CB 1.151 16 residues pruned to eliminate duplicates Z: 16 11.891 1.649 0.594 0.490 0.867 0.667 CA 1.361 16 residues pruned to eliminate duplicates Z: 8 3.121 1.570 0.139 0.213 0.714 0.429 N 1.295 Z: 32 16.779 1.807 0.797 0.486 0.806 0.548 CB 1.167 49 residues pruned to eliminate duplicates Z: 9 9.895 1.620 0.625 0.642 0.875 0.750 O 1.329 Z: 16 11.867 1.803 0.864 0.423 0.800 0.467 CB 1.235 16 residues pruned to eliminate duplicates Z: 18 12.400 1.834 0.876 0.482 0.824 0.647 CA 1.081 26 residues pruned to eliminate duplicates Z: 25 13.561 1.905 0.667 0.305 0.792 0.458 CB 1.369 25 residues pruned to eliminate duplicates Z: 7 2.935 1.510 0.085 0.495 0.833 0.500 O 0.881 Z: 13 5.687 1.571 0.647 0.459 0.667 0.667 CA 0.992 Z: 12 11.224 1.853 0.665 0.494 0.909 0.545 CA 1.214 12 residues pruned to eliminate duplicates Z: 6 7.032 1.615 0.623 0.628 1.000 0.800 CA 1.064 6 residues pruned to eliminate duplicates Z: 6 5.376 1.414 0.700 0.665 1.000 0.800 CA 0.858 Z: 7 4.782 1.657 0.160 0.432 0.833 0.667 CB 1.309 6 residues pruned to eliminate duplicates Z: 9 3.894 1.452 0.232 0.402 0.875 0.500 CB 0.976 Z: 16 10.663 1.660 1.038 0.431 0.800 0.533 CA 1.093 9 residues pruned to eliminate duplicates Z: 11 7.162 1.784 0.471 0.500 0.800 0.600 CB 1.079 Z: 7 8.205 1.621 0.887 0.654 1.000 0.667 CB 0.949 6 residues pruned to eliminate duplicates Z: 7 12.412 1.605 1.067 0.868 1.000 1.000 CA 1.116 Z: 6 2.563 1.561 -0.087 0.682 0.800 0.800 CB 0.850 6 residues pruned to eliminate duplicates Z: 55 28.948 1.873 0.738 0.523 0.889 0.648 CA 1.331 55 residues pruned to eliminate duplicates Z: 10 8.210 1.943 0.350 0.533 1.000 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 22 20.415 1.942 0.886 0.538 0.857 0.619 CB 1.367 22 residues pruned to eliminate duplicates Z: 8 14.436 1.949 0.499 0.811 1.000 0.571 CA 1.424 8 residues pruned to eliminate duplicates Z: 12 3.367 1.480 0.083 0.244 0.909 0.545 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 4.210 1.602 -0.064 0.707 0.800 0.800 CA 1.301 6 residues pruned to eliminate duplicates 6 1.029 1.727 -0.374 0.388 0.600 0.600 CB 0.799 ? Z: 34 17.604 1.913 0.663 0.338 0.879 0.455 CA 1.309 34 residues pruned to eliminate duplicates Z: 27 17.608 1.971 0.719 0.438 0.885 0.462 CB 1.228 27 residues pruned to eliminate duplicates Z: 25 18.600 1.885 0.564 0.557 0.875 0.625 CB 1.393 25 residues pruned to eliminate duplicates Z: 55 31.902 1.986 0.810 0.497 0.926 0.611 CB 1.308 55 residues pruned to eliminate duplicates Z: 19 10.493 1.618 0.615 0.436 0.889 0.667 CB 1.138 19 residues pruned to eliminate duplicates Z: 7 4.518 1.696 0.121 0.652 0.833 0.500 CB 1.011 Z: 8 4.318 1.654 -0.360 0.592 1.000 0.571 C 1.411 Z: 8 5.180 1.734 -0.314 0.840 1.000 0.857 N 1.228 8 residues pruned to eliminate duplicates Z: 9 3.971 1.712 0.220 0.366 0.625 0.500 CB 1.243 8 residues pruned to eliminate duplicates Z: 9 12.145 1.658 0.837 0.797 1.000 0.750 N 1.087 9 residues pruned to eliminate duplicates Z: 7 7.159 1.625 0.562 0.693 0.833 0.667 CA 1.158 Z: 6 2.590 1.575 0.040 0.376 0.800 0.400 CB 1.010 Z: 6 4.180 1.487 0.718 0.673 0.800 0.400 CA 0.780 6 residues pruned to eliminate duplicates 7 1.644 1.385 0.061 0.387 0.667 0.500 CB 0.773 ? Z: 8 2.510 1.625 0.024 0.303 0.571 0.571 N 1.242 8 residues pruned to eliminate duplicates Z: 10 7.044 1.803 0.534 0.612 0.778 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 12 10.787 1.798 1.126 0.567 1.000 0.727 CB 0.798 15 residues pruned to eliminate duplicates Z: 38 21.311 1.822 0.792 0.554 0.838 0.541 CB 1.215 38 residues pruned to eliminate duplicates Z: 19 9.732 1.753 0.195 0.637 0.889 0.556 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 2.935 1.520 0.527 0.481 0.667 0.333 CB 0.789 7 residues pruned to eliminate duplicates Z: 24 9.483 1.560 0.517 0.370 0.870 0.435 CB 1.104 35 residues pruned to eliminate duplicates Z: 9 5.870 1.731 0.463 0.607 0.875 0.875 CA 0.846 9 residues pruned to eliminate duplicates Z: 10 7.220 1.780 0.236 0.502 0.889 0.556 CB 1.228 8 residues pruned to eliminate duplicates Z: 19 15.052 1.803 0.781 0.503 0.889 0.389 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 9.689 1.707 1.132 0.806 1.000 0.800 CA 0.912 6 residues pruned to eliminate duplicates Z: 27 14.216 1.909 0.512 0.426 0.846 0.654 CA 1.233 27 residues pruned to eliminate duplicates Z: 62 33.335 1.969 0.769 0.484 0.902 0.623 CB 1.381 62 residues pruned to eliminate duplicates Z: 8 10.814 1.844 0.846 0.628 1.000 0.571 CA 1.064 8 residues pruned to eliminate duplicates Z: 22 13.799 1.773 0.792 0.459 0.810 0.476 CB 1.222 22 residues pruned to eliminate duplicates Z: 53 26.592 1.924 0.678 0.482 0.923 0.500 CB 1.260 53 residues pruned to eliminate duplicates Z: 8 4.484 1.407 0.618 0.386 0.714 0.429 CB 1.177 5 residues pruned to eliminate duplicates Z: 15 8.526 1.799 0.503 0.263 0.786 0.429 CA 1.405 15 residues pruned to eliminate duplicates Z: 51 25.120 1.862 0.542 0.517 0.940 0.540 CA 1.294 51 residues pruned to eliminate duplicates Z: 7 6.305 1.712 -0.021 0.860 0.833 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 5.159 1.753 0.881 0.544 0.833 0.667 CB 0.734 Z: 12 11.966 1.864 0.574 0.395 0.909 0.818 CB 1.511 12 residues pruned to eliminate duplicates Z: 6 3.174 1.414 0.468 0.387 0.800 0.600 CB 0.964 Z: 9 4.421 1.721 0.077 0.245 1.000 0.500 CB 1.132 8 residues pruned to eliminate duplicates Z: 14 7.622 1.717 0.714 0.420 0.769 0.385 CA 1.015 15 residues pruned to eliminate duplicates Z: 6 5.517 1.719 0.199 0.757 0.800 0.600 CA 1.190 Z: 6 3.022 1.613 0.594 0.296 0.600 0.400 CA 1.101 6 residues pruned to eliminate duplicates Z: 16 9.168 1.760 0.672 0.410 0.800 0.400 CA 1.105 16 residues pruned to eliminate duplicates Z: 11 11.074 1.708 0.587 0.613 1.000 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 8.929 1.676 0.679 0.475 1.000 0.667 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 3.776 1.429 0.271 0.336 1.000 0.500 CB 1.015 Z: 6 2.560 1.600 0.574 0.573 0.800 0.400 CB 0.529 6 residues pruned to eliminate duplicates Z: 21 17.504 1.761 0.875 0.473 0.900 0.700 CB 1.354 21 residues pruned to eliminate duplicates Z: 10 6.691 1.912 0.862 0.354 0.667 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 6 2.526 1.556 0.168 0.682 0.800 0.800 CB 0.657 Z: 14 5.187 1.528 0.248 0.420 0.846 0.462 CB 0.969 8 residues pruned to eliminate duplicates Z: 8 5.133 1.810 0.064 0.590 0.714 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 3.276 1.556 -0.159 0.555 0.833 0.333 O 1.162 7 residues pruned to eliminate duplicates Z: 61 32.332 1.979 0.731 0.510 0.917 0.600 CB 1.316 61 residues pruned to eliminate duplicates Z: 9 9.698 1.682 0.813 0.680 0.875 0.750 CA 1.089 9 residues pruned to eliminate duplicates Z: 6 2.688 1.467 0.280 0.470 0.800 0.200 N 0.825 Z: 6 2.331 1.432 0.344 0.458 0.800 0.800 CB 0.707 Z: 12 6.809 1.730 0.724 0.527 0.818 0.545 CB 0.819 12 residues pruned to eliminate duplicates Z: 30 16.640 1.767 0.582 0.492 0.897 0.724 CA 1.243 30 residues pruned to eliminate duplicates Z: 41 19.197 1.750 0.602 0.467 0.950 0.675 CA 1.178 41 residues pruned to eliminate duplicates Z: 6 3.054 1.304 0.268 0.454 1.000 0.800 CA 0.866 Z: 44 28.012 1.852 0.946 0.514 0.860 0.581 CA 1.358 44 residues pruned to eliminate duplicates Z: 8 7.751 1.792 0.024 0.723 1.000 0.429 CB 1.305 Z: 9 3.582 1.717 0.364 0.293 0.625 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 16 4.356 1.485 0.396 0.212 0.733 0.400 CA 1.039 Z: 17 11.888 1.777 0.640 0.438 0.938 0.625 CA 1.160 17 residues pruned to eliminate duplicates Z: 11 5.337 1.812 0.773 0.256 0.900 0.400 CA 0.772 11 residues pruned to eliminate duplicates Z: 6 3.928 1.389 0.841 0.362 1.000 0.400 CB 0.797 Z: 24 19.909 1.829 0.857 0.415 0.957 0.783 CA 1.397 24 residues pruned to eliminate duplicates Z: 9 19.639 1.920 0.955 0.847 1.000 1.000 CA 1.374 10 residues pruned to eliminate duplicates Z: 49 22.653 1.761 0.619 0.484 0.917 0.562 CB 1.271 49 residues pruned to eliminate duplicates Z: 11 4.107 1.438 0.306 0.370 0.800 0.600 CB 0.994 Z: 6 4.278 1.679 0.085 0.588 0.800 0.600 CB 1.207 4 residues pruned to eliminate duplicates Z: 30 14.832 1.755 0.465 0.417 0.897 0.724 CB 1.303 30 residues pruned to eliminate duplicates Z: 6 2.700 1.677 -0.221 0.644 0.800 0.400 CB 1.010 Z: 8 7.311 1.664 0.513 0.614 0.857 0.714 CB 1.150 7 residues pruned to eliminate duplicates Z: 12 3.389 1.625 0.722 0.244 0.545 0.273 CA 0.900 12 residues pruned to eliminate duplicates Z: 10 12.185 1.856 0.903 0.610 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 3.908 1.570 0.594 0.411 0.800 0.500 CB 0.677 11 residues pruned to eliminate duplicates Z: 44 23.361 1.924 0.738 0.439 0.884 0.605 CB 1.284 44 residues pruned to eliminate duplicates Z: 10 12.534 1.735 0.771 0.630 0.889 0.556 CA 1.353 Z: 7 2.095 1.118 0.548 0.242 0.833 0.500 C 0.799 Z: 6 2.725 1.243 0.342 0.609 0.800 0.600 N 0.823 Z: 7 8.687 1.589 0.620 0.862 1.000 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 11 13.745 1.933 0.943 0.419 0.900 0.400 CA 1.399 11 residues pruned to eliminate duplicates Z: 11 8.365 1.641 0.753 0.646 1.000 0.600 N 0.803 11 residues pruned to eliminate duplicates Z: 36 17.946 1.745 0.700 0.431 0.857 0.543 CB 1.282 54 residues pruned to eliminate duplicates Z: 6 3.624 1.387 -0.065 0.682 1.000 0.800 CB 1.057 Z: 9 5.518 1.691 -0.064 0.702 0.875 0.750 CB 1.172 7 residues pruned to eliminate duplicates Z: 55 34.963 2.005 0.841 0.518 0.926 0.630 CB 1.367 55 residues pruned to eliminate duplicates Z: 6 2.994 1.074 0.533 0.769 0.800 0.600 C 0.801 6 residues pruned to eliminate duplicates Z: 6 2.383 1.598 0.020 0.490 0.800 0.400 CB 0.826 Z: 55 28.700 1.934 0.836 0.459 0.889 0.519 CB 1.290 55 residues pruned to eliminate duplicates Z: 30 14.116 1.767 0.771 0.534 0.828 0.517 CB 0.979 30 residues pruned to eliminate duplicates 6 1.066 1.203 0.368 0.307 0.600 0.400 CB 0.598 ? Z: 30 11.023 1.763 0.556 0.288 0.828 0.448 CB 1.144 106 residues pruned to eliminate duplicates Z: 12 20.668 1.987 1.166 0.474 1.000 0.818 CB 1.487 3 residues pruned to eliminate duplicates Z: 31 15.635 1.850 0.557 0.340 0.867 0.633 CB 1.362 Z: 9 7.524 1.611 0.610 0.627 0.875 0.625 N 1.040 Z: 25 19.194 1.811 0.766 0.602 0.958 0.875 CA 1.160 25 residues pruned to eliminate duplicates Z: 6 3.164 1.467 -0.029 0.320 1.000 0.800 CB 1.211 Z: 12 6.149 1.562 0.023 0.701 0.909 0.818 CB 1.062 12 residues pruned to eliminate duplicates Z: 6 3.194 1.357 -0.176 0.709 1.000 0.600 CB 1.058 7 residues pruned to eliminate duplicates Z: 10 5.389 1.509 0.743 0.549 0.778 0.444 N 0.837 Z: 12 10.713 1.861 0.419 0.486 0.909 0.545 CB 1.364 6 residues pruned to eliminate duplicates Z: 13 4.554 1.499 0.159 0.383 0.833 0.583 CB 1.029 6 1.048 1.443 -0.061 0.173 1.000 0.600 CB 0.514 ? Z: 11 7.056 1.742 0.515 0.385 0.900 0.400 CA 1.062 11 residues pruned to eliminate duplicates 7 1.738 1.424 -0.164 0.693 0.667 0.667 CB 0.749 ? Z: 6 3.602 1.626 0.112 0.654 0.800 0.800 CB 0.965 3 residues pruned to eliminate duplicates Z: 7 4.338 1.667 0.694 0.281 0.667 0.500 CA 1.205 7 residues pruned to eliminate duplicates Z: 13 8.711 1.738 0.560 0.415 0.917 0.583 CB 1.106 13 residues pruned to eliminate duplicates Z: 14 14.433 1.772 0.573 0.591 1.000 0.923 CA 1.317 14 residues pruned to eliminate duplicates Z: 8 5.266 1.544 0.820 0.264 0.857 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 17 15.909 1.876 0.961 0.598 0.875 0.438 CB 1.125 17 residues pruned to eliminate duplicates Z: 7 2.563 1.423 0.359 0.385 0.667 0.333 CA 0.918 6 1.991 1.520 0.234 0.499 1.000 0.800 CB 0.475 ? Z: 20 13.869 1.844 0.669 0.538 0.895 0.789 CB 1.114 20 residues pruned to eliminate duplicates Z: 14 4.068 1.431 0.472 0.346 0.846 0.462 CB 0.748 8 residues pruned to eliminate duplicates Z: 8 7.549 1.633 0.745 0.559 1.000 0.714 CA 0.945 8 residues pruned to eliminate duplicates Z: 6 4.571 1.439 0.283 0.675 1.000 0.800 CA 0.942 Z: 20 12.197 1.704 0.554 0.525 0.789 0.579 CB 1.307 20 residues pruned to eliminate duplicates Z: 9 4.711 1.431 0.250 0.404 0.875 0.625 CB 1.177 Z: 9 10.413 1.660 0.841 0.558 0.875 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 4.085 1.541 0.471 0.491 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 2.527 1.380 0.095 0.331 1.000 0.500 C 0.821 Z: 6 3.407 1.727 0.771 0.207 1.000 0.600 CB 0.705 31 residues pruned to eliminate duplicates Z: 11 10.754 1.804 0.679 0.458 0.900 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 2.938 1.603 0.187 0.650 0.800 0.800 CB 0.750 6 residues pruned to eliminate duplicates Z: 10 4.796 1.586 0.398 0.453 0.778 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 10 5.205 1.463 0.171 0.430 0.889 0.556 C 1.225 10 residues pruned to eliminate duplicates Z: 6 2.299 1.406 0.002 0.457 1.000 0.800 CB 0.763 Z: 6 5.461 1.667 0.362 0.857 0.800 0.800 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 3.778 1.624 0.045 0.713 1.000 0.400 O 0.820 6 residues pruned to eliminate duplicates Z: 7 3.500 1.746 -0.138 0.542 0.833 0.667 O 1.093 7 residues pruned to eliminate duplicates Z: 65 28.342 1.845 0.716 0.504 0.891 0.562 CB 1.251 65 residues pruned to eliminate duplicates Z: 21 13.354 1.852 0.546 0.596 0.900 0.500 CB 1.058 10 residues pruned to eliminate duplicates Z: 6 7.371 1.647 0.605 0.640 1.000 0.600 CA 1.094 6 residues pruned to eliminate duplicates Z: 17 10.602 1.748 0.471 0.505 0.938 0.500 CB 1.094 15 residues pruned to eliminate duplicates Z: 6 2.332 1.364 0.142 0.634 0.800 0.400 N 0.738 Z: 6 8.032 1.750 0.460 0.773 1.000 0.400 CA 1.105 Z: 41 19.613 1.904 0.450 0.466 0.900 0.600 CB 1.292 82 residues pruned to eliminate duplicates Z: 9 2.862 1.515 0.338 0.322 0.625 0.250 CB 0.972 Z: 10 3.942 1.621 0.078 0.518 1.000 0.556 CB 0.739 14 residues pruned to eliminate duplicates Z: 9 5.011 1.528 0.352 0.558 0.875 0.625 CB 0.927 Z: 7 4.391 1.497 0.248 0.586 1.000 0.667 CA 0.884 7 residues pruned to eliminate duplicates Z: 10 8.573 1.601 0.520 0.567 0.889 0.667 CA 1.238 Z: 16 6.347 1.702 0.426 0.319 0.667 0.400 CA 1.237 16 residues pruned to eliminate duplicates Z: 21 9.145 1.693 0.429 0.380 0.800 0.350 CB 1.200 17 residues pruned to eliminate duplicates Z: 18 10.174 1.716 0.421 0.410 0.882 0.471 CA 1.260 16 residues pruned to eliminate duplicates Z: 9 10.356 1.949 1.188 0.461 0.750 0.500 CA 1.192 Z: 25 21.888 1.940 0.751 0.541 1.000 0.500 CB 1.264 25 residues pruned to eliminate duplicates Z: 6 5.748 1.651 0.608 0.524 0.800 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 25 16.100 1.831 0.782 0.446 0.833 0.458 CA 1.277 25 residues pruned to eliminate duplicates Z: 15 13.174 1.688 1.049 0.546 0.857 0.643 CA 1.136 15 residues pruned to eliminate duplicates 6 1.575 1.084 0.524 0.296 0.800 0.400 CB 0.669 ? Z: 6 3.105 1.358 0.646 0.375 0.800 0.200 CB 0.887 Z: 9 6.122 1.539 0.216 0.575 1.000 0.625 CB 1.076 Z: 6 8.506 1.729 0.647 0.761 1.000 0.800 N 1.060 6 residues pruned to eliminate duplicates Z: 13 12.352 1.701 0.875 0.592 0.833 0.750 CB 1.229 11 residues pruned to eliminate duplicates Z: 8 2.080 1.598 0.020 0.199 0.714 0.429 CB 0.966 Z: 21 10.566 1.812 0.548 0.434 0.800 0.500 CB 1.127 21 residues pruned to eliminate duplicates Z: 10 3.320 1.259 0.380 0.344 0.889 0.667 CB 0.849 10 residues pruned to eliminate duplicates Z: 8 6.638 1.710 0.504 0.210 1.000 0.429 CA 1.375 8 residues pruned to eliminate duplicates Z: 20 12.940 1.607 0.743 0.486 0.895 0.579 CA 1.201 20 residues pruned to eliminate duplicates Z: 9 6.553 1.775 -0.159 0.779 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 8 5.237 1.632 0.487 0.519 1.000 0.714 CB 0.801 8 residues pruned to eliminate duplicates Z: 24 15.060 1.948 0.478 0.440 0.870 0.478 CB 1.335 24 residues pruned to eliminate duplicates Z: 27 16.184 1.861 0.482 0.489 0.846 0.654 CB 1.376 27 residues pruned to eliminate duplicates 521 residues left after pruning, divided into chains as follows: A: 20 B: 7 C: 8 D: 7 E: 10 F: 7 G: 9 H: 16 I: 55 J: 88 K: 6 L: 24 M: 87 N: 32 O: 81 P: 8 Q: 50 R: 6 CC for partial structure against native data = 33.62 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.396, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4364 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 839 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.402 1.959 0.909 0.428 0.857 0.500 CA 1.384 B: 21 15.065 2.037 0.382 0.517 0.750 0.600 CB 1.569 C: 13 17.136 2.131 0.857 0.460 0.833 0.417 CA 1.562 13 residues pruned to eliminate duplicates D: 21 22.279 2.046 0.796 0.568 0.900 0.650 CB 1.410 21 residues pruned to eliminate duplicates E: 17 11.920 1.750 0.648 0.485 0.812 0.562 CB 1.292 F: 36 23.426 1.980 0.744 0.479 0.886 0.571 CB 1.322 G: 23 17.470 2.096 0.611 0.402 0.818 0.500 CB 1.496 H: 43 29.511 1.960 0.698 0.581 0.929 0.571 CB 1.363 I: 9 14.882 1.925 1.114 0.637 0.875 0.750 CB 1.300 J: 64 30.305 1.930 0.686 0.480 0.921 0.603 CB 1.301 43 residues pruned to eliminate duplicates K: 26 15.636 1.959 0.553 0.357 0.840 0.440 CB 1.427 L: 17 15.840 1.915 1.001 0.483 0.750 0.562 CA 1.402 M: 13 13.327 2.005 0.554 0.453 0.833 0.417 CA 1.554 13 residues pruned to eliminate duplicates N: 14 17.797 2.099 0.962 0.396 0.923 0.462 CB 1.449 14 residues pruned to eliminate duplicates O: 38 22.764 2.025 0.520 0.426 0.865 0.459 CB 1.519 34 residues pruned to eliminate duplicates P: 59 41.841 2.128 0.767 0.541 0.931 0.655 CA 1.508 Q: 12 7.610 1.679 0.930 0.401 0.727 0.545 N 1.080 7 residues pruned to eliminate duplicates R: 32 19.971 1.983 0.604 0.418 0.871 0.548 CB 1.409 32 residues pruned to eliminate duplicates S: 14 10.891 1.931 0.642 0.512 0.769 0.462 CB 1.224 T: 23 16.989 2.062 0.475 0.438 0.864 0.591 CB 1.470 23 residues pruned to eliminate duplicates U: 10 13.601 2.025 1.241 0.481 0.889 0.667 CB 1.145 V: 51 42.162 2.130 0.800 0.559 0.920 0.700 CA 1.595 51 residues pruned to eliminate duplicates W: 34 19.201 2.044 0.754 0.373 0.818 0.545 CA 1.305 34 residues pruned to eliminate duplicates X: 27 15.460 1.984 0.549 0.375 0.769 0.462 CB 1.466 8 residues pruned to eliminate duplicates Y: 12 10.744 1.776 0.683 0.380 0.909 0.364 N 1.354 12 residues pruned to eliminate duplicates Z: 12 7.916 2.050 0.139 0.362 0.818 0.455 CB 1.449 12 residues pruned to eliminate duplicates Z: 48 27.455 1.957 0.644 0.482 0.936 0.681 CA 1.354 31 residues pruned to eliminate duplicates Z: 25 16.522 1.944 0.591 0.500 0.875 0.542 CB 1.247 25 residues pruned to eliminate duplicates Z: 12 11.658 2.046 0.776 0.591 0.909 0.545 CB 0.975 8 residues pruned to eliminate duplicates Z: 6 5.723 1.737 0.124 0.633 1.000 0.600 CA 1.157 6 residues pruned to eliminate duplicates Z: 30 21.184 1.963 0.900 0.416 0.897 0.586 CB 1.285 24 residues pruned to eliminate duplicates Z: 12 17.533 2.042 0.753 0.655 1.000 0.727 CB 1.279 Z: 23 20.457 2.044 0.616 0.543 0.818 0.591 CB 1.547 21 residues pruned to eliminate duplicates Z: 31 28.031 1.936 0.716 0.587 0.933 0.733 CB 1.519 34 residues pruned to eliminate duplicates Z: 7 7.234 1.810 0.136 0.646 1.000 0.667 CA 1.253 7 residues pruned to eliminate duplicates Z: 67 33.159 1.973 0.646 0.515 0.909 0.667 CA 1.362 67 residues pruned to eliminate duplicates Z: 20 16.242 2.019 0.529 0.432 0.895 0.632 CA 1.448 9 residues pruned to eliminate duplicates Z: 10 4.097 1.479 0.487 0.476 0.778 0.556 CB 0.818 Z: 26 15.223 2.001 0.478 0.372 0.840 0.560 CB 1.405 26 residues pruned to eliminate duplicates Z: 52 34.937 2.129 0.691 0.514 0.882 0.627 CA 1.518 52 residues pruned to eliminate duplicates Z: 24 13.646 1.870 0.399 0.430 0.957 0.522 CB 1.222 18 residues pruned to eliminate duplicates Z: 8 4.011 1.890 0.486 0.236 0.857 0.429 CB 0.856 6 residues pruned to eliminate duplicates Z: 10 13.751 2.090 0.527 0.719 1.000 0.778 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 13.435 1.952 0.780 0.514 0.778 0.667 CB 1.634 18 residues pruned to eliminate duplicates Z: 26 24.985 2.116 0.596 0.506 0.960 0.640 CA 1.532 26 residues pruned to eliminate duplicates Z: 8 12.591 2.000 1.053 0.597 0.857 0.571 CB 1.232 9 residues pruned to eliminate duplicates Z: 17 18.036 2.151 0.434 0.464 1.000 0.625 CA 1.516 17 residues pruned to eliminate duplicates Z: 26 27.165 2.085 0.812 0.527 0.960 0.680 CA 1.458 26 residues pruned to eliminate duplicates Z: 12 14.072 1.885 0.625 0.602 1.000 0.818 CB 1.256 Z: 57 30.160 2.001 0.619 0.462 0.911 0.571 CA 1.420 57 residues pruned to eliminate duplicates Z: 21 24.235 2.106 0.652 0.524 0.950 0.600 CA 1.601 21 residues pruned to eliminate duplicates Z: 15 9.069 1.901 0.610 0.348 0.786 0.500 CB 1.188 15 residues pruned to eliminate duplicates Z: 25 15.550 1.920 0.571 0.436 0.833 0.500 CB 1.350 25 residues pruned to eliminate duplicates Z: 15 9.394 1.915 0.522 0.256 0.929 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 53 35.732 2.094 0.745 0.510 0.904 0.615 CA 1.486 53 residues pruned to eliminate duplicates Z: 15 11.288 1.836 0.394 0.459 0.929 0.643 CB 1.323 14 residues pruned to eliminate duplicates Z: 7 15.681 1.978 0.913 0.627 1.000 0.667 CA 1.501 7 residues pruned to eliminate duplicates Z: 35 23.628 1.934 0.520 0.516 0.971 0.706 CA 1.398 35 residues pruned to eliminate duplicates Z: 74 40.315 2.100 0.710 0.498 0.904 0.644 CA 1.456 74 residues pruned to eliminate duplicates Z: 12 7.926 1.753 0.569 0.506 0.818 0.818 CB 1.055 Z: 13 22.176 1.926 1.393 0.713 0.833 0.667 CB 1.374 16 residues pruned to eliminate duplicates Z: 7 11.087 1.766 0.922 0.717 1.000 0.833 CB 1.096 Z: 39 29.746 2.001 0.785 0.526 0.842 0.605 CB 1.564 36 residues pruned to eliminate duplicates Z: 55 24.675 1.973 0.470 0.442 0.889 0.593 CB 1.382 38 residues pruned to eliminate duplicates Z: 16 17.710 1.948 0.455 0.649 0.933 0.800 CA 1.505 Z: 18 15.509 1.914 0.738 0.577 0.824 0.706 CA 1.275 14 residues pruned to eliminate duplicates Z: 52 40.180 2.126 0.740 0.551 0.941 0.608 CA 1.538 52 residues pruned to eliminate duplicates Z: 15 9.233 1.860 0.761 0.320 0.857 0.571 CB 1.071 14 residues pruned to eliminate duplicates Z: 10 9.255 1.680 0.495 0.628 0.889 0.556 CB 1.225 Z: 12 14.942 2.072 0.686 0.421 0.909 0.545 CA 1.541 15 residues pruned to eliminate duplicates Z: 13 13.495 1.966 0.769 0.542 0.750 0.583 CA 1.433 6 residues pruned to eliminate duplicates Z: 89 36.261 2.024 0.581 0.432 0.875 0.591 CA 1.482 82 residues pruned to eliminate duplicates Z: 44 26.904 1.997 0.766 0.397 0.884 0.488 CB 1.467 44 residues pruned to eliminate duplicates Z: 27 17.336 1.952 0.746 0.343 0.808 0.462 CB 1.466 26 residues pruned to eliminate duplicates Z: 17 16.930 2.038 0.957 0.454 0.812 0.562 CA 1.369 17 residues pruned to eliminate duplicates Z: 31 23.164 1.995 0.662 0.466 0.933 0.600 CA 1.415 31 residues pruned to eliminate duplicates Z: 18 9.368 1.672 0.718 0.436 0.706 0.471 CB 1.198 20 residues pruned to eliminate duplicates Z: 37 18.611 1.935 0.692 0.498 0.944 0.528 CB 1.004 20 residues pruned to eliminate duplicates Z: 80 37.757 1.996 0.594 0.548 0.911 0.671 CA 1.397 80 residues pruned to eliminate duplicates Z: 26 24.160 2.064 0.879 0.606 0.840 0.600 CA 1.341 14 residues pruned to eliminate duplicates Z: 7 5.387 1.571 0.335 0.433 1.000 0.333 CA 1.124 7 residues pruned to eliminate duplicates Z: 27 21.528 1.906 0.700 0.508 0.962 0.538 CA 1.345 27 residues pruned to eliminate duplicates Z: 14 21.060 1.895 0.838 0.712 0.923 0.692 CA 1.499 16 residues pruned to eliminate duplicates Z: 12 8.976 1.647 0.632 0.428 0.818 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 67 33.916 2.003 0.715 0.448 0.909 0.697 CA 1.410 67 residues pruned to eliminate duplicates Z: 49 26.925 1.938 0.611 0.512 0.917 0.646 CA 1.342 44 residues pruned to eliminate duplicates Z: 18 19.894 2.076 0.600 0.691 0.941 0.882 CA 1.296 18 residues pruned to eliminate duplicates Z: 13 13.314 1.980 0.586 0.579 0.917 0.750 CB 1.237 13 residues pruned to eliminate duplicates Z: 8 7.539 1.568 0.366 0.614 1.000 0.714 CA 1.194 8 residues pruned to eliminate duplicates Z: 11 13.456 1.808 0.842 0.550 0.800 0.800 CA 1.520 11 residues pruned to eliminate duplicates Z: 14 6.740 1.820 0.582 0.275 0.769 0.538 CB 1.089 14 residues pruned to eliminate duplicates Z: 86 42.352 2.091 0.634 0.517 0.918 0.624 CA 1.440 86 residues pruned to eliminate duplicates Z: 20 16.305 2.132 0.599 0.388 0.842 0.421 CB 1.468 20 residues pruned to eliminate duplicates Z: 7 3.488 1.587 0.270 0.281 1.000 0.667 CA 0.905 7 residues pruned to eliminate duplicates Z: 6 4.708 1.772 0.121 0.487 0.800 0.600 CB 1.342 Z: 19 9.205 1.805 0.403 0.414 0.778 0.556 CA 1.205 19 residues pruned to eliminate duplicates Z: 12 14.145 1.852 0.773 0.500 0.909 0.636 CA 1.429 13 residues pruned to eliminate duplicates Z: 51 43.635 2.150 0.839 0.564 0.960 0.700 CA 1.528 51 residues pruned to eliminate duplicates Z: 14 5.721 1.735 0.442 0.287 0.692 0.462 CA 1.163 14 residues pruned to eliminate duplicates Z: 12 15.413 1.995 0.862 0.538 0.818 0.636 CB 1.474 12 residues pruned to eliminate duplicates Z: 20 12.290 1.861 0.361 0.502 0.895 0.526 CA 1.242 20 residues pruned to eliminate duplicates Z: 12 10.499 1.933 0.509 0.495 0.909 0.727 CB 1.200 12 residues pruned to eliminate duplicates Z: 37 24.210 2.053 0.578 0.433 0.889 0.556 CA 1.501 37 residues pruned to eliminate duplicates Z: 32 15.142 1.950 0.592 0.462 0.806 0.484 CB 1.130 32 residues pruned to eliminate duplicates Z: 11 14.904 2.006 0.954 0.548 0.900 0.700 CB 1.275 11 residues pruned to eliminate duplicates Z: 43 22.115 2.009 0.483 0.438 0.833 0.619 CB 1.464 43 residues pruned to eliminate duplicates Z: 61 31.157 1.954 0.699 0.493 0.900 0.650 CB 1.356 61 residues pruned to eliminate duplicates Z: 68 31.740 2.006 0.689 0.429 0.866 0.537 CA 1.423 68 residues pruned to eliminate duplicates Z: 8 9.161 1.554 0.263 0.845 1.000 0.714 CB 1.312 Z: 9 9.538 1.577 1.155 0.581 0.750 0.750 CA 1.224 9 residues pruned to eliminate duplicates Z: 29 13.956 1.847 0.385 0.460 0.857 0.500 CA 1.253 27 residues pruned to eliminate duplicates Z: 15 17.318 1.905 0.613 0.661 0.929 0.643 CB 1.398 18 residues pruned to eliminate duplicates Z: 45 21.835 1.966 0.596 0.370 0.864 0.568 CA 1.396 45 residues pruned to eliminate duplicates Z: 19 16.020 1.836 0.683 0.641 0.833 0.611 CA 1.285 19 residues pruned to eliminate duplicates Z: 8 4.687 1.839 0.472 0.421 0.714 0.571 CB 0.995 7 residues pruned to eliminate duplicates Z: 12 7.573 1.773 0.755 0.355 0.818 0.545 CA 1.048 12 residues pruned to eliminate duplicates Z: 10 19.051 2.076 0.623 0.752 1.000 0.778 CB 1.504 9 residues pruned to eliminate duplicates Z: 51 40.835 2.147 0.801 0.539 0.920 0.600 CA 1.562 51 residues pruned to eliminate duplicates Z: 17 20.273 2.005 0.945 0.598 0.875 0.688 CB 1.352 17 residues pruned to eliminate duplicates Z: 13 15.082 1.935 0.668 0.660 0.833 0.667 CA 1.396 13 residues pruned to eliminate duplicates Z: 27 9.908 1.721 0.409 0.354 0.808 0.423 CB 1.161 27 residues pruned to eliminate duplicates Z: 68 37.987 2.084 0.812 0.477 0.866 0.642 CA 1.454 68 residues pruned to eliminate duplicates Z: 56 35.915 2.013 0.779 0.549 0.927 0.618 CA 1.391 56 residues pruned to eliminate duplicates Z: 20 14.820 1.824 0.522 0.579 0.895 0.684 CA 1.268 20 residues pruned to eliminate duplicates Z: 6 8.558 1.831 0.514 0.842 0.800 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 17 13.668 1.828 0.844 0.396 1.000 0.500 CB 1.132 17 residues pruned to eliminate duplicates Z: 23 18.039 2.081 0.512 0.435 0.864 0.636 CB 1.514 23 residues pruned to eliminate duplicates Z: 12 9.896 1.873 0.567 0.488 0.818 0.545 CA 1.257 12 residues pruned to eliminate duplicates Z: 39 17.783 1.892 0.389 0.379 0.895 0.605 CB 1.396 45 residues pruned to eliminate duplicates Z: 32 20.788 2.009 0.714 0.362 0.871 0.581 CB 1.444 32 residues pruned to eliminate duplicates Z: 14 17.733 1.942 0.693 0.630 1.000 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 10 8.101 1.943 0.794 0.374 0.778 0.556 CA 1.139 10 residues pruned to eliminate duplicates Z: 13 10.461 1.776 0.809 0.525 0.833 0.833 CB 1.101 13 residues pruned to eliminate duplicates Z: 24 17.193 2.064 0.611 0.400 0.783 0.609 CB 1.531 24 residues pruned to eliminate duplicates Z: 54 38.121 2.107 0.752 0.531 0.887 0.566 CB 1.552 54 residues pruned to eliminate duplicates Z: 6 3.379 1.607 0.165 0.567 0.800 0.600 CB 0.945 Z: 27 24.483 2.035 0.703 0.604 0.885 0.615 CA 1.418 27 residues pruned to eliminate duplicates Z: 10 14.202 2.030 0.667 0.647 0.889 0.889 CA 1.372 10 residues pruned to eliminate duplicates Z: 11 7.323 1.779 0.016 0.610 0.900 0.600 CB 1.282 Z: 6 6.529 1.790 1.066 0.510 1.000 0.600 CB 0.782 Z: 8 8.024 1.931 0.414 0.544 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 23 16.659 2.020 0.550 0.462 0.818 0.545 CB 1.442 23 residues pruned to eliminate duplicates Z: 49 18.487 1.927 0.662 0.379 0.875 0.479 CB 1.083 49 residues pruned to eliminate duplicates Z: 50 21.065 1.973 0.454 0.409 0.837 0.490 CB 1.380 43 residues pruned to eliminate duplicates Z: 28 17.813 1.841 0.581 0.496 0.963 0.667 CA 1.228 28 residues pruned to eliminate duplicates Z: 8 2.870 1.532 -0.233 0.411 0.857 0.429 O 1.183 Z: 29 25.492 1.981 0.710 0.603 0.929 0.607 CB 1.388 31 residues pruned to eliminate duplicates Z: 20 18.539 2.055 0.569 0.499 0.947 0.474 CA 1.394 20 residues pruned to eliminate duplicates Z: 14 12.793 1.854 0.671 0.561 0.846 0.615 CB 1.276 14 residues pruned to eliminate duplicates Z: 21 13.680 1.915 0.370 0.438 0.950 0.600 CA 1.309 21 residues pruned to eliminate duplicates Z: 12 8.754 1.785 0.463 0.416 0.909 0.364 CB 1.213 12 residues pruned to eliminate duplicates Z: 44 18.907 1.887 0.526 0.392 0.837 0.465 CB 1.341 44 residues pruned to eliminate duplicates Z: 90 39.423 2.029 0.650 0.474 0.910 0.584 CA 1.407 90 residues pruned to eliminate duplicates Z: 10 5.095 1.635 0.458 0.487 0.778 0.667 CB 0.928 10 residues pruned to eliminate duplicates Z: 17 15.932 1.915 0.783 0.486 0.875 0.688 CA 1.352 20 residues pruned to eliminate duplicates Z: 8 6.375 1.772 0.909 0.363 0.714 0.286 CB 1.156 Z: 16 10.682 1.671 0.676 0.416 0.867 0.400 CA 1.239 16 residues pruned to eliminate duplicates Z: 8 8.950 1.771 0.618 0.596 1.000 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 37 19.429 1.940 0.515 0.472 0.861 0.556 CA 1.317 37 residues pruned to eliminate duplicates Z: 21 9.170 1.735 0.443 0.354 0.850 0.550 CA 1.129 18 residues pruned to eliminate duplicates Z: 37 26.157 2.057 0.598 0.468 0.917 0.611 CB 1.494 37 residues pruned to eliminate duplicates Z: 10 6.205 1.723 0.270 0.342 0.889 0.333 CA 1.263 10 residues pruned to eliminate duplicates Z: 31 18.182 1.851 0.588 0.519 0.900 0.500 CA 1.231 31 residues pruned to eliminate duplicates Z: 33 17.947 1.934 0.479 0.395 0.875 0.562 CB 1.416 33 residues pruned to eliminate duplicates Z: 7 3.882 1.796 0.059 0.497 0.667 0.500 N 1.253 7 residues pruned to eliminate duplicates Z: 9 6.992 1.831 0.567 0.553 0.875 0.750 CB 0.935 9 residues pruned to eliminate duplicates Z: 20 15.283 2.045 0.604 0.413 0.789 0.526 CB 1.484 20 residues pruned to eliminate duplicates Z: 58 27.542 1.964 0.649 0.454 0.895 0.667 CA 1.319 58 residues pruned to eliminate duplicates Z: 51 44.280 2.139 0.820 0.571 0.960 0.600 CA 1.565 51 residues pruned to eliminate duplicates Z: 14 12.413 1.983 0.533 0.436 0.923 0.769 CA 1.311 14 residues pruned to eliminate duplicates Z: 9 5.163 1.460 0.607 0.366 0.875 0.250 CB 1.026 9 residues pruned to eliminate duplicates Z: 18 11.687 1.866 0.559 0.375 0.824 0.353 CB 1.352 18 residues pruned to eliminate duplicates Z: 22 20.277 2.071 0.595 0.513 0.857 0.667 CA 1.543 22 residues pruned to eliminate duplicates Z: 40 29.674 2.045 0.836 0.472 0.897 0.615 CB 1.451 40 residues pruned to eliminate duplicates Z: 7 4.638 1.736 -0.079 0.749 0.833 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 31 25.294 1.974 0.750 0.587 0.900 0.633 CB 1.367 29 residues pruned to eliminate duplicates Z: 11 15.279 1.863 1.247 0.538 0.900 0.600 CA 1.235 11 residues pruned to eliminate duplicates Z: 67 28.887 1.948 0.603 0.467 0.879 0.576 CB 1.339 67 residues pruned to eliminate duplicates Z: 40 18.787 1.894 0.502 0.453 0.846 0.538 CB 1.311 40 residues pruned to eliminate duplicates Z: 8 6.249 1.500 0.325 0.571 1.000 0.857 CB 1.109 Z: 11 4.777 1.619 0.336 0.491 0.700 0.500 CB 1.007 11 residues pruned to eliminate duplicates Z: 44 32.528 2.066 0.761 0.604 0.884 0.698 CA 1.398 48 residues pruned to eliminate duplicates Z: 7 2.834 1.446 -0.125 0.372 1.000 0.667 CB 1.049 Z: 12 3.475 1.404 0.279 0.279 0.909 0.455 CB 0.824 Z: 9 2.795 1.570 0.098 0.471 0.750 0.375 CB 0.787 Z: 12 13.524 1.898 1.064 0.515 0.909 0.636 CA 1.128 12 residues pruned to eliminate duplicates Z: 36 20.644 2.030 0.510 0.387 0.914 0.486 CB 1.404 36 residues pruned to eliminate duplicates Z: 10 6.050 1.752 -0.068 0.643 0.889 0.667 CB 1.216 Z: 14 6.878 1.771 0.529 0.368 0.769 0.462 CB 1.055 8 residues pruned to eliminate duplicates Z: 6 7.655 1.755 0.613 0.654 1.000 0.800 CA 1.048 Z: 7 5.823 1.839 0.953 0.395 0.667 0.500 CA 1.109 7 residues pruned to eliminate duplicates Z: 14 9.219 1.723 0.655 0.450 0.692 0.538 CB 1.364 14 residues pruned to eliminate duplicates Z: 21 17.324 1.854 0.651 0.644 0.850 0.750 CA 1.301 21 residues pruned to eliminate duplicates Z: 45 36.407 2.104 0.679 0.545 0.932 0.545 CB 1.596 45 residues pruned to eliminate duplicates Z: 7 2.722 1.652 -0.249 0.462 1.000 0.500 CB 0.931 Z: 57 40.867 2.131 0.854 0.519 0.893 0.643 CA 1.519 57 residues pruned to eliminate duplicates Z: 10 3.680 1.647 0.051 0.520 0.778 0.667 CB 0.893 Z: 8 4.302 1.735 -0.050 0.513 0.857 0.571 CB 1.137 Z: 6 2.099 1.559 1.045 0.521 0.600 0.600 CB 0.481 Z: 10 8.883 1.737 0.525 0.435 0.889 0.556 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 11.695 1.882 0.529 0.749 1.000 1.000 CB 1.329 7 residues pruned to eliminate duplicates Z: 19 15.549 1.798 0.770 0.401 0.889 0.389 CA 1.437 19 residues pruned to eliminate duplicates Z: 22 11.069 1.760 0.405 0.294 0.810 0.476 CA 1.520 22 residues pruned to eliminate duplicates Z: 16 7.460 1.889 0.031 0.436 0.867 0.600 CB 1.220 16 residues pruned to eliminate duplicates Z: 6 4.055 1.609 -0.193 0.620 1.000 0.800 CA 1.247 Z: 11 4.390 1.620 0.669 0.277 0.700 0.500 CB 0.944 13 residues pruned to eliminate duplicates Z: 25 24.144 1.957 0.797 0.559 1.000 0.708 CA 1.323 25 residues pruned to eliminate duplicates Z: 6 7.860 1.655 0.274 0.744 1.000 0.600 N 1.340 8 residues pruned to eliminate duplicates Z: 10 7.212 1.733 0.512 0.467 0.778 0.556 N 1.219 10 residues pruned to eliminate duplicates Z: 19 9.665 1.702 0.588 0.443 0.889 0.500 CB 1.006 29 residues pruned to eliminate duplicates Z: 17 13.639 1.831 0.517 0.445 0.875 0.625 CB 1.485 17 residues pruned to eliminate duplicates Z: 19 17.087 1.981 0.520 0.515 0.944 0.611 CA 1.395 19 residues pruned to eliminate duplicates Z: 6 6.032 1.861 -0.180 0.699 1.000 0.400 CB 1.475 Z: 30 23.366 2.043 0.662 0.510 0.828 0.517 CB 1.530 30 residues pruned to eliminate duplicates Z: 15 9.866 1.696 0.116 0.547 0.929 0.571 N 1.433 21 residues pruned to eliminate duplicates Z: 10 6.641 1.472 0.778 0.565 0.778 0.556 CB 1.021 Z: 11 23.024 2.156 1.099 0.550 1.000 0.700 CA 1.532 15 residues pruned to eliminate duplicates Z: 40 17.857 1.925 0.500 0.394 0.872 0.308 CB 1.270 40 residues pruned to eliminate duplicates Z: 11 15.567 1.936 0.665 0.658 1.000 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 52 40.493 2.124 0.756 0.540 0.941 0.608 CA 1.552 52 residues pruned to eliminate duplicates Z: 16 17.481 2.020 0.681 0.532 0.933 0.733 CA 1.379 16 residues pruned to eliminate duplicates Z: 14 14.373 1.797 0.694 0.510 0.846 0.538 CA 1.532 14 residues pruned to eliminate duplicates Z: 52 38.609 2.126 0.755 0.552 0.922 0.686 CA 1.495 52 residues pruned to eliminate duplicates Z: 14 17.295 1.927 0.640 0.676 0.923 0.615 CA 1.398 14 residues pruned to eliminate duplicates Z: 38 13.944 1.886 0.509 0.278 0.892 0.351 CB 1.161 38 residues pruned to eliminate duplicates Z: 33 20.886 2.084 0.537 0.426 0.906 0.531 CA 1.374 33 residues pruned to eliminate duplicates Z: 7 5.766 1.639 -0.061 0.723 1.000 0.500 C 1.251 Z: 26 29.954 2.053 0.816 0.636 0.960 0.720 CB 1.474 26 residues pruned to eliminate duplicates Z: 10 7.302 1.682 0.511 0.524 0.889 0.556 CB 1.052 6 residues pruned to eliminate duplicates Z: 40 26.052 1.965 0.701 0.565 0.897 0.667 CA 1.306 40 residues pruned to eliminate duplicates Z: 9 8.305 1.688 0.514 0.657 1.000 0.750 CB 0.993 Z: 56 26.639 1.972 0.567 0.438 0.891 0.600 CB 1.391 56 residues pruned to eliminate duplicates Z: 17 19.856 1.895 0.854 0.521 1.000 0.812 CA 1.384 17 residues pruned to eliminate duplicates Z: 15 7.335 1.687 0.509 0.320 0.857 0.571 CB 1.096 15 residues pruned to eliminate duplicates Z: 6 7.130 1.830 0.277 0.796 1.000 1.000 CA 1.053 6 residues pruned to eliminate duplicates Z: 6 3.801 1.794 -0.024 0.594 1.000 0.600 CA 0.887 Z: 7 3.688 1.638 0.079 0.376 0.833 0.333 CB 1.167 Z: 6 5.608 1.482 0.869 0.775 1.000 0.600 CA 0.710 6 residues pruned to eliminate duplicates Z: 8 5.561 1.536 0.498 0.460 0.857 0.571 CA 1.110 Z: 42 30.100 1.974 0.751 0.573 0.902 0.585 CB 1.405 42 residues pruned to eliminate duplicates Z: 12 8.243 1.881 0.457 0.364 0.818 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 12.404 1.665 1.271 0.849 1.000 1.000 CB 1.087 Z: 7 5.766 1.663 0.861 0.675 0.833 0.833 CB 0.777 7 residues pruned to eliminate duplicates Z: 11 4.418 1.567 -0.133 0.667 1.000 0.800 CB 0.881 Z: 6 10.591 1.823 0.768 0.845 1.000 0.800 CA 1.093 Z: 10 18.681 2.096 1.133 0.676 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 36 24.633 1.959 0.740 0.503 0.886 0.600 CA 1.375 36 residues pruned to eliminate duplicates Z: 7 5.827 1.561 0.593 0.364 1.000 0.500 CA 1.106 7 residues pruned to eliminate duplicates Z: 20 12.603 1.931 0.517 0.370 0.842 0.421 CB 1.347 20 residues pruned to eliminate duplicates Z: 32 20.300 2.005 0.584 0.424 0.871 0.645 CA 1.426 32 residues pruned to eliminate duplicates Z: 16 12.378 1.865 0.514 0.550 0.867 0.600 CB 1.244 16 residues pruned to eliminate duplicates Z: 34 21.453 1.918 0.825 0.431 0.909 0.606 CB 1.260 34 residues pruned to eliminate duplicates Z: 8 7.468 1.450 0.561 0.801 1.000 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 12 14.236 2.071 0.810 0.456 0.818 0.636 CA 1.464 12 residues pruned to eliminate duplicates Z: 10 8.756 1.693 0.079 0.778 1.000 0.889 CB 1.250 7 residues pruned to eliminate duplicates Z: 57 31.844 2.020 0.676 0.519 0.929 0.732 CA 1.329 57 residues pruned to eliminate duplicates Z: 16 15.008 1.809 0.542 0.623 0.933 0.733 CA 1.325 16 residues pruned to eliminate duplicates Z: 10 5.232 1.620 -0.191 0.566 1.000 0.556 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 4.067 1.714 0.684 0.435 0.600 0.400 CA 1.124 6 residues pruned to eliminate duplicates Z: 6 2.465 1.842 -0.245 0.389 0.800 0.600 CB 1.114 Z: 14 16.292 1.891 0.570 0.629 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 6 3.335 1.756 0.145 0.543 1.000 1.000 CB 0.712 Z: 29 19.200 2.003 0.441 0.439 0.893 0.571 CA 1.499 29 residues pruned to eliminate duplicates Z: 7 6.456 1.486 0.819 0.814 0.667 0.333 C 1.113 7 residues pruned to eliminate duplicates Z: 37 18.759 1.942 0.473 0.407 0.861 0.583 CB 1.399 37 residues pruned to eliminate duplicates Z: 6 4.877 1.857 -0.034 0.633 1.000 1.000 CA 1.073 6 residues pruned to eliminate duplicates Z: 14 4.536 1.549 0.157 0.485 0.769 0.385 CB 0.926 8 residues pruned to eliminate duplicates Z: 43 23.764 1.972 0.743 0.443 0.833 0.548 CB 1.357 39 residues pruned to eliminate duplicates Z: 7 4.298 1.549 0.807 0.247 0.667 0.667 O 1.258 Z: 66 41.618 2.099 0.764 0.534 0.923 0.723 CA 1.461 78 residues pruned to eliminate duplicates Z: 26 31.649 2.132 0.827 0.584 0.960 0.600 CA 1.562 26 residues pruned to eliminate duplicates Z: 8 11.037 1.723 0.850 0.774 1.000 0.857 N 1.027 Z: 10 10.121 1.849 0.879 0.710 0.889 0.778 CB 0.904 13 residues pruned to eliminate duplicates Z: 16 11.463 1.904 0.463 0.426 0.867 0.600 CA 1.324 16 residues pruned to eliminate duplicates Z: 6 7.097 1.624 0.426 0.663 1.000 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 54 32.090 1.966 0.721 0.511 0.962 0.623 CA 1.339 54 residues pruned to eliminate duplicates Z: 6 3.571 1.402 -0.132 0.856 1.000 0.800 CA 0.967 6 residues pruned to eliminate duplicates 6 1.082 1.574 -0.329 0.178 0.600 0.400 CB 1.126 ? Z: 11 12.250 1.902 0.558 0.546 1.000 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 9 10.350 1.641 0.704 0.752 0.875 0.875 CA 1.196 9 residues pruned to eliminate duplicates Z: 8 8.842 1.741 0.555 0.593 0.857 0.714 CA 1.317 8 residues pruned to eliminate duplicates Z: 15 8.371 1.870 0.409 0.353 0.786 0.357 CB 1.267 15 residues pruned to eliminate duplicates Z: 58 36.492 2.103 0.732 0.482 0.895 0.632 CA 1.510 58 residues pruned to eliminate duplicates Z: 47 28.348 1.978 0.678 0.501 0.935 0.717 CA 1.346 47 residues pruned to eliminate duplicates 6 1.559 1.424 -0.060 0.493 0.800 0.600 CB 0.656 ? Z: 30 24.339 1.992 0.740 0.582 0.931 0.586 CB 1.294 30 residues pruned to eliminate duplicates Z: 8 12.041 1.804 0.925 0.638 0.857 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 43 24.134 2.011 0.805 0.374 0.881 0.548 CA 1.332 43 residues pruned to eliminate duplicates Z: 6 3.289 1.664 -0.124 0.587 1.000 0.400 CB 0.928 Z: 29 15.968 1.963 0.658 0.412 0.857 0.643 CB 1.186 29 residues pruned to eliminate duplicates 6 0.583 1.534 -0.087 0.126 0.600 0.200 CB 0.495 ? Z: 9 9.336 1.908 0.557 0.548 0.875 0.250 CB 1.212 9 residues pruned to eliminate duplicates Z: 11 4.854 1.479 0.206 0.453 0.800 0.500 CA 1.129 Z: 6 13.310 1.773 0.900 0.650 1.000 1.000 CA 1.536 Z: 11 6.192 1.756 0.700 0.522 0.700 0.500 CB 0.917 11 residues pruned to eliminate duplicates Z: 9 5.954 1.529 0.591 0.483 0.750 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 15 16.302 1.962 0.816 0.573 0.929 0.571 CA 1.228 15 residues pruned to eliminate duplicates Z: 12 7.293 1.975 0.412 0.518 0.818 0.727 CA 0.947 12 residues pruned to eliminate duplicates Z: 8 2.830 1.270 0.043 0.322 0.857 0.571 C 1.146 Z: 10 9.366 1.734 0.676 0.558 0.889 0.667 CA 1.142 10 residues pruned to eliminate duplicates Z: 11 5.142 1.557 0.036 0.511 0.800 0.500 C 1.247 Z: 8 6.679 1.882 0.438 0.554 0.857 0.571 CA 1.032 8 residues pruned to eliminate duplicates Z: 89 37.768 1.978 0.668 0.494 0.886 0.659 CA 1.385 89 residues pruned to eliminate duplicates Z: 8 6.302 1.890 0.438 0.399 0.857 0.714 CB 1.137 8 residues pruned to eliminate duplicates Z: 37 28.898 1.995 0.813 0.546 0.944 0.778 CA 1.348 37 residues pruned to eliminate duplicates Z: 7 6.171 1.748 0.449 0.652 1.000 0.667 CB 0.864 Z: 11 2.976 1.473 0.522 0.328 0.500 0.400 CB 1.014 Z: 9 5.565 1.511 0.760 0.476 0.750 0.750 CB 1.010 Z: 38 26.386 1.939 0.809 0.528 0.919 0.595 CA 1.309 38 residues pruned to eliminate duplicates Z: 6 2.943 1.382 -0.239 0.631 1.000 0.600 O 1.106 6 residues pruned to eliminate duplicates Z: 6 3.868 1.738 0.196 0.587 0.800 0.800 CA 0.957 6 residues pruned to eliminate duplicates Z: 27 26.361 1.956 0.746 0.665 0.962 0.692 CA 1.351 27 residues pruned to eliminate duplicates Z: 7 4.227 1.612 0.269 0.290 0.833 0.333 CB 1.281 Z: 8 5.942 1.636 0.871 0.481 0.714 0.429 CA 1.047 Z: 6 6.169 1.810 0.233 0.585 0.800 0.600 CB 1.424 Z: 8 3.532 1.476 0.350 0.451 0.857 0.429 CB 0.822 8 residues pruned to eliminate duplicates Z: 9 11.769 1.776 0.424 0.602 1.000 0.625 N 1.494 7 residues pruned to eliminate duplicates Z: 8 6.467 1.823 -0.089 0.810 1.000 1.000 CB 1.124 8 residues pruned to eliminate duplicates Z: 33 13.935 1.912 0.628 0.415 0.875 0.469 CB 0.988 38 residues pruned to eliminate duplicates Z: 22 20.390 2.043 0.634 0.563 0.857 0.667 CA 1.462 22 residues pruned to eliminate duplicates Z: 10 6.418 1.957 0.370 0.187 0.889 0.556 CA 1.306 10 residues pruned to eliminate duplicates Z: 9 7.547 1.707 0.553 0.653 1.000 0.750 N 0.873 Z: 6 4.191 1.835 -0.307 0.788 0.800 0.800 C 1.431 Z: 14 7.355 1.844 0.856 0.501 0.769 0.615 CB 0.775 14 residues pruned to eliminate duplicates Z: 10 6.501 1.763 -0.164 0.668 1.000 0.444 C 1.259 Z: 15 11.618 1.817 0.504 0.616 0.857 0.643 CB 1.188 15 residues pruned to eliminate duplicates Z: 28 18.450 1.997 0.669 0.411 0.889 0.444 CA 1.315 28 residues pruned to eliminate duplicates Z: 49 24.852 1.981 0.507 0.517 0.875 0.562 CA 1.349 49 residues pruned to eliminate duplicates Z: 11 20.666 2.075 0.757 0.730 1.000 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 7 2.600 1.379 0.409 0.251 0.667 0.500 CB 1.092 Z: 18 13.408 1.847 0.419 0.458 0.882 0.471 CB 1.468 18 residues pruned to eliminate duplicates Z: 7 5.499 1.693 0.747 0.391 0.667 0.667 CA 1.278 Z: 14 7.780 1.590 0.486 0.352 0.769 0.462 N 1.394 14 residues pruned to eliminate duplicates Z: 8 5.982 1.761 -0.050 0.712 1.000 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 11 10.854 1.976 0.930 0.550 0.900 0.600 CB 0.952 11 residues pruned to eliminate duplicates Z: 11 9.120 1.688 0.768 0.500 0.800 0.500 CA 1.208 11 residues pruned to eliminate duplicates Z: 8 2.873 1.582 0.078 0.295 0.714 0.286 N 1.120 Z: 8 7.624 1.774 0.663 0.513 0.857 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 12 9.757 2.024 0.412 0.471 0.909 0.455 CA 1.167 12 residues pruned to eliminate duplicates Z: 6 2.631 1.203 0.620 0.293 0.800 0.800 N 0.951 Z: 13 7.727 1.769 0.568 0.448 0.833 0.583 CA 1.018 13 residues pruned to eliminate duplicates Z: 62 27.842 1.955 0.587 0.473 0.869 0.574 CA 1.360 62 residues pruned to eliminate duplicates Z: 10 4.210 1.641 0.401 0.238 0.889 0.333 CB 0.930 10 residues pruned to eliminate duplicates Z: 23 16.119 2.038 0.333 0.456 0.864 0.591 CB 1.532 23 residues pruned to eliminate duplicates 7 1.979 1.570 0.068 0.229 0.667 0.167 CB 0.991 ? Z: 8 5.896 1.915 -0.038 0.619 1.000 0.857 CB 1.080 8 residues pruned to eliminate duplicates Z: 30 24.974 2.014 0.777 0.550 0.931 0.621 CA 1.326 30 residues pruned to eliminate duplicates Z: 7 4.886 1.510 0.141 0.539 0.833 0.667 CB 1.337 4 residues pruned to eliminate duplicates Z: 12 14.565 1.917 0.737 0.627 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates 9 1.326 1.361 0.625 0.395 0.750 0.500 CB 0.316 ? Z: 23 16.655 1.886 0.539 0.477 0.909 0.455 CB 1.377 23 residues pruned to eliminate duplicates Z: 12 7.255 1.577 0.801 0.377 0.818 0.455 CB 1.073 8 residues pruned to eliminate duplicates Z: 32 22.043 1.850 0.731 0.518 0.903 0.710 CB 1.344 32 residues pruned to eliminate duplicates Z: 6 3.838 1.790 -0.039 0.714 0.800 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 7 3.514 1.600 0.685 0.313 0.667 0.333 CB 0.981 Z: 16 6.423 1.809 0.250 0.499 0.867 0.533 CB 0.847 16 residues pruned to eliminate duplicates Z: 17 13.984 1.866 0.677 0.447 0.875 0.562 CB 1.348 17 residues pruned to eliminate duplicates Z: 15 8.109 1.650 0.488 0.423 0.857 0.500 CB 1.115 10 residues pruned to eliminate duplicates Z: 34 15.341 1.868 0.524 0.381 0.848 0.485 CB 1.255 34 residues pruned to eliminate duplicates Z: 9 3.205 1.582 -0.087 0.508 0.875 0.750 CB 0.889 Z: 10 6.941 1.709 0.575 0.221 0.889 0.444 CB 1.340 24 residues pruned to eliminate duplicates Z: 7 10.006 1.722 0.616 0.566 1.000 0.500 C 1.377 7 residues pruned to eliminate duplicates Z: 7 8.352 1.841 0.413 0.715 0.833 0.833 CA 1.294 7 residues pruned to eliminate duplicates Z: 18 7.600 1.723 0.126 0.378 0.824 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 28 19.172 1.826 0.698 0.500 0.963 0.704 CA 1.235 28 residues pruned to eliminate duplicates Z: 26 23.262 2.048 0.664 0.476 0.960 0.760 CA 1.458 26 residues pruned to eliminate duplicates Z: 56 39.975 2.112 0.819 0.499 0.927 0.600 CA 1.514 56 residues pruned to eliminate duplicates Z: 20 9.981 1.931 0.070 0.527 1.000 0.632 CA 1.080 20 residues pruned to eliminate duplicates Z: 14 7.973 1.905 0.417 0.449 0.769 0.615 CA 1.122 14 residues pruned to eliminate duplicates Z: 13 10.395 1.913 0.577 0.503 0.833 0.500 CA 1.190 13 residues pruned to eliminate duplicates Z: 62 41.386 2.098 0.712 0.532 0.951 0.590 CA 1.504 62 residues pruned to eliminate duplicates Z: 9 3.069 1.566 -0.082 0.300 0.875 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 12 8.018 1.758 0.587 0.575 0.909 0.727 CB 0.887 12 residues pruned to eliminate duplicates Z: 11 4.904 1.661 0.923 0.337 0.700 0.500 CB 0.828 Z: 12 5.758 1.702 0.420 0.514 0.818 0.545 CB 0.866 12 residues pruned to eliminate duplicates Z: 11 4.708 1.454 0.363 0.306 0.900 0.600 N 1.035 11 residues pruned to eliminate duplicates Z: 19 12.468 1.950 0.658 0.400 0.889 0.722 CA 1.136 19 residues pruned to eliminate duplicates Z: 19 12.421 1.818 0.726 0.475 0.722 0.500 CB 1.324 19 residues pruned to eliminate duplicates Z: 52 38.037 2.171 0.690 0.531 0.922 0.627 CA 1.527 52 residues pruned to eliminate duplicates Z: 12 7.285 1.508 0.876 0.309 0.818 0.636 N 1.173 12 residues pruned to eliminate duplicates Z: 11 4.058 1.393 0.333 0.233 0.900 0.500 N 1.048 11 residues pruned to eliminate duplicates Z: 6 3.849 1.360 0.095 0.873 1.000 1.000 CA 0.842 6 residues pruned to eliminate duplicates Z: 7 4.033 1.557 0.897 0.373 0.667 0.333 CA 0.958 Z: 27 20.588 2.015 0.490 0.483 0.885 0.500 CB 1.547 27 residues pruned to eliminate duplicates Z: 29 16.405 1.928 0.556 0.431 0.857 0.714 CA 1.295 29 residues pruned to eliminate duplicates Z: 19 9.348 1.742 0.477 0.409 0.889 0.722 CB 1.060 29 residues pruned to eliminate duplicates Z: 14 9.085 1.793 0.699 0.434 0.846 0.385 CB 1.046 14 residues pruned to eliminate duplicates Z: 10 13.493 1.934 0.787 0.583 1.000 0.556 CA 1.201 10 residues pruned to eliminate duplicates Z: 10 11.175 1.943 0.404 0.582 1.000 0.444 CA 1.262 10 residues pruned to eliminate duplicates Z: 27 23.299 2.050 0.653 0.533 0.923 0.808 CA 1.414 27 residues pruned to eliminate duplicates Z: 22 13.603 1.731 0.665 0.493 0.857 0.524 CB 1.210 22 residues pruned to eliminate duplicates Z: 7 5.364 1.725 0.287 0.411 0.833 0.333 CB 1.300 Z: 17 11.076 1.753 0.847 0.341 0.812 0.438 CA 1.251 17 residues pruned to eliminate duplicates Z: 8 5.293 1.570 0.439 0.423 0.857 0.714 C 1.120 Z: 37 26.577 1.959 0.604 0.566 0.944 0.694 CA 1.400 37 residues pruned to eliminate duplicates Z: 7 4.449 1.775 -0.284 0.673 1.000 0.667 CB 1.218 6 residues pruned to eliminate duplicates Z: 10 5.287 1.593 0.132 0.438 0.778 0.556 CB 1.340 Z: 8 6.656 1.570 0.941 0.643 0.857 0.714 CB 0.843 Z: 11 6.206 1.792 0.750 0.324 0.700 0.700 CB 1.084 11 residues pruned to eliminate duplicates Z: 29 21.732 1.943 0.491 0.532 0.929 0.571 CB 1.480 29 residues pruned to eliminate duplicates Z: 47 27.349 2.001 0.612 0.582 0.870 0.587 CA 1.328 47 residues pruned to eliminate duplicates Z: 11 12.117 2.049 0.542 0.698 0.900 0.700 CA 1.125 11 residues pruned to eliminate duplicates Z: 12 15.985 1.951 0.716 0.674 0.909 0.727 CA 1.349 12 residues pruned to eliminate duplicates Z: 17 9.339 1.637 0.603 0.475 0.812 0.438 CB 1.123 17 residues pruned to eliminate duplicates Z: 14 10.038 1.708 0.789 0.479 0.846 0.538 CB 1.100 Z: 6 4.591 1.419 0.743 0.650 1.000 0.800 N 0.722 Z: 7 4.068 1.347 0.612 0.439 1.000 0.500 CB 0.814 Z: 86 41.524 2.067 0.725 0.498 0.906 0.635 CA 1.397 86 residues pruned to eliminate duplicates 6 0.690 1.405 0.299 0.189 0.400 0.200 CB 0.614 ? Z: 16 14.958 1.908 0.630 0.432 0.933 0.600 CB 1.427 16 residues pruned to eliminate duplicates Z: 46 21.874 1.974 0.607 0.453 0.911 0.578 CB 1.184 46 residues pruned to eliminate duplicates Z: 7 3.345 1.663 0.089 0.363 0.833 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 17 11.245 1.789 0.536 0.429 0.938 0.562 CB 1.174 17 residues pruned to eliminate duplicates Z: 28 19.871 2.018 0.633 0.511 0.889 0.667 CA 1.292 28 residues pruned to eliminate duplicates Z: 6 2.194 1.575 0.379 0.148 0.600 0.200 N 1.162 6 residues pruned to eliminate duplicates Z: 7 3.157 1.424 0.212 0.416 1.000 0.500 CB 0.815 Z: 41 24.723 1.920 0.657 0.500 0.950 0.575 CA 1.293 41 residues pruned to eliminate duplicates Z: 17 12.718 1.699 0.757 0.517 0.938 0.562 N 1.118 Z: 18 13.641 1.967 0.599 0.465 0.765 0.588 CB 1.426 18 residues pruned to eliminate duplicates Z: 8 2.876 1.462 0.024 0.378 0.857 0.714 CB 0.965 Z: 21 19.716 1.885 0.792 0.467 0.900 0.500 CB 1.500 21 residues pruned to eliminate duplicates Z: 44 22.758 1.947 0.550 0.408 0.860 0.605 CA 1.472 44 residues pruned to eliminate duplicates Z: 9 5.306 1.420 0.364 0.463 0.875 0.625 O 1.149 9 residues pruned to eliminate duplicates Z: 7 6.976 1.635 0.714 0.566 0.833 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 41 25.776 1.962 0.697 0.556 0.900 0.575 CA 1.288 41 residues pruned to eliminate duplicates Z: 6 4.151 1.577 0.406 0.349 0.800 0.600 C 1.232 6 residues pruned to eliminate duplicates Z: 9 6.460 1.943 0.397 0.337 1.000 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 8 5.115 1.748 0.290 0.296 0.857 0.429 N 1.256 8 residues pruned to eliminate duplicates Z: 24 17.621 1.887 0.600 0.527 0.870 0.565 CB 1.363 24 residues pruned to eliminate duplicates Z: 18 9.303 1.596 0.603 0.320 0.824 0.412 CB 1.306 18 residues pruned to eliminate duplicates Z: 51 32.122 1.954 0.793 0.520 0.920 0.620 CB 1.382 51 residues pruned to eliminate duplicates Z: 8 5.610 1.500 0.422 0.854 0.857 0.857 CA 0.857 8 residues pruned to eliminate duplicates Z: 7 3.274 1.377 0.347 0.484 0.833 0.500 CA 0.879 6 1.007 1.099 0.824 0.780 0.600 0.600 CA 0.293 ? Z: 8 3.530 1.491 0.171 0.456 0.857 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 7 4.635 1.655 0.358 0.402 0.667 0.667 O 1.399 8 residues pruned to eliminate duplicates Z: 6 5.946 1.848 -0.141 0.858 1.000 1.000 CB 1.234 6 residues pruned to eliminate duplicates Z: 8 3.544 1.358 0.418 0.611 0.857 0.571 CB 0.731 Z: 7 2.240 1.737 0.084 0.207 0.500 0.333 CB 1.375 Z: 15 8.595 1.905 0.381 0.299 0.857 0.643 CB 1.275 15 residues pruned to eliminate duplicates Z: 24 8.110 1.795 0.572 0.537 0.826 0.609 CB 0.700 24 residues pruned to eliminate duplicates Z: 6 2.339 1.245 0.315 0.725 0.800 0.600 CB 0.652 Z: 40 19.682 1.846 0.722 0.466 0.872 0.462 CB 1.178 40 residues pruned to eliminate duplicates Z: 64 28.563 2.010 0.587 0.397 0.873 0.603 CA 1.440 64 residues pruned to eliminate duplicates Z: 12 7.351 1.789 0.444 0.239 0.909 0.273 CB 1.278 12 residues pruned to eliminate duplicates Z: 24 12.203 1.882 0.541 0.371 0.826 0.522 CA 1.220 33 residues pruned to eliminate duplicates Z: 20 9.876 1.728 0.527 0.369 0.947 0.632 CA 1.042 20 residues pruned to eliminate duplicates Z: 38 16.393 1.843 0.508 0.345 0.892 0.541 CB 1.287 38 residues pruned to eliminate duplicates Z: 14 6.436 1.651 0.521 0.263 0.846 0.462 CB 1.100 Z: 7 2.704 1.404 0.378 0.461 0.833 0.500 CB 0.713 4 residues pruned to eliminate duplicates Z: 7 4.516 1.947 0.128 0.523 0.833 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 6 3.995 1.556 -0.122 0.691 1.000 0.800 CB 1.098 Z: 8 4.805 1.630 0.333 0.374 1.000 0.714 CA 0.957 7 residues pruned to eliminate duplicates Z: 6 8.842 1.781 0.485 0.646 1.000 0.800 N 1.304 6 residues pruned to eliminate duplicates Z: 6 7.003 1.584 0.641 0.451 1.000 0.600 CA 1.267 Z: 26 24.147 1.974 0.738 0.534 1.000 0.680 CA 1.361 26 residues pruned to eliminate duplicates Z: 15 8.220 1.871 0.387 0.322 0.786 0.500 CB 1.310 15 residues pruned to eliminate duplicates Z: 6 2.331 1.406 0.527 0.298 0.800 0.600 N 0.761 6 residues pruned to eliminate duplicates 8 1.742 1.663 0.138 0.257 0.429 0.143 CB 1.073 ? Z: 43 23.732 1.907 0.608 0.512 0.905 0.571 CB 1.305 98 residues pruned to eliminate duplicates Z: 8 9.716 1.836 0.637 0.511 0.857 0.571 CA 1.410 8 residues pruned to eliminate duplicates Z: 14 12.545 1.920 0.703 0.465 0.846 0.692 CB 1.303 14 residues pruned to eliminate duplicates Z: 7 3.971 1.500 0.404 0.512 1.000 0.667 CB 0.760 7 residues pruned to eliminate duplicates Z: 69 30.924 2.001 0.686 0.468 0.838 0.632 CB 1.369 69 residues pruned to eliminate duplicates Z: 10 14.062 1.817 0.738 0.709 0.889 0.667 CB 1.381 Z: 12 11.290 1.827 0.471 0.594 0.909 0.545 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 2.271 1.382 0.789 0.204 0.625 0.250 CA 0.738 Z: 6 3.959 1.688 -0.055 0.755 1.000 1.000 CB 0.885 Z: 34 11.893 1.785 0.553 0.379 0.727 0.333 CB 1.168 34 residues pruned to eliminate duplicates 7 1.430 1.213 0.255 0.271 0.833 0.500 CB 0.597 ? Z: 8 5.786 1.741 0.497 0.094 1.000 0.429 CB 1.412 11 residues pruned to eliminate duplicates Z: 44 18.771 1.869 0.499 0.426 0.884 0.535 CB 1.249 44 residues pruned to eliminate duplicates Z: 24 10.930 1.612 0.308 0.432 0.870 0.652 CB 1.334 44 residues pruned to eliminate duplicates Z: 12 9.528 1.842 0.775 0.487 0.727 0.455 CB 1.223 12 residues pruned to eliminate duplicates Z: 43 26.158 2.064 0.662 0.468 0.857 0.667 CA 1.418 43 residues pruned to eliminate duplicates Z: 7 6.292 1.572 0.199 0.546 1.000 0.833 O 1.303 9 residues pruned to eliminate duplicates Z: 8 4.170 1.684 0.139 0.256 0.857 0.429 CA 1.269 8 residues pruned to eliminate duplicates Z: 9 11.292 1.760 1.161 0.603 0.750 0.750 CA 1.269 11 residues pruned to eliminate duplicates Z: 35 16.780 1.960 0.434 0.370 0.882 0.441 CB 1.333 35 residues pruned to eliminate duplicates Z: 21 15.102 1.883 0.507 0.484 0.900 0.450 CB 1.344 21 residues pruned to eliminate duplicates Z: 13 8.197 1.659 0.504 0.448 0.833 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 4.433 1.587 0.236 0.496 1.000 0.600 C 1.014 Z: 18 16.024 1.852 0.880 0.416 0.882 0.471 CA 1.381 18 residues pruned to eliminate duplicates Z: 14 20.625 1.905 0.970 0.666 1.000 0.769 CA 1.308 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.557 1.764 0.447 0.188 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 10 4.460 1.710 0.520 0.335 0.556 0.111 CA 1.233 10 residues pruned to eliminate duplicates Z: 6 7.013 1.924 0.505 0.307 1.000 0.000 CA 1.342 8 residues pruned to eliminate duplicates 6 1.618 1.173 0.947 0.393 0.600 0.200 CB 0.591 ? Z: 6 2.615 1.331 0.390 0.330 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 24 20.875 1.914 0.925 0.557 0.870 0.609 CB 1.286 14 residues pruned to eliminate duplicates Z: 6 4.720 1.594 0.700 0.382 0.800 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 21 12.668 1.880 0.553 0.421 0.850 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 13 18.344 2.006 0.590 0.638 1.000 0.583 CA 1.460 13 residues pruned to eliminate duplicates Z: 17 18.006 2.045 0.614 0.538 0.938 0.500 CB 1.402 17 residues pruned to eliminate duplicates Z: 16 13.895 1.873 0.739 0.494 0.933 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 26 19.915 1.851 0.783 0.519 0.880 0.560 CB 1.347 27 residues pruned to eliminate duplicates Z: 6 2.669 1.356 0.548 0.478 1.000 1.000 CB 0.582 6 residues pruned to eliminate duplicates Z: 7 5.374 1.676 0.536 0.457 0.833 0.500 CA 1.069 7 residues pruned to eliminate duplicates Z: 27 12.836 1.904 0.418 0.370 0.885 0.385 CB 1.212 41 residues pruned to eliminate duplicates Z: 12 9.123 1.871 0.559 0.313 0.909 0.545 CA 1.276 12 residues pruned to eliminate duplicates Z: 8 6.165 1.856 0.411 0.359 0.857 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 5.886 1.776 0.496 0.364 0.857 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 4.208 1.715 0.577 0.361 0.800 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 11 16.391 2.034 0.614 0.542 1.000 0.600 CA 1.515 12 residues pruned to eliminate duplicates Z: 6 4.837 1.537 0.563 0.446 0.800 0.200 C 1.190 6 residues pruned to eliminate duplicates Z: 20 17.338 1.970 0.543 0.448 0.895 0.737 CA 1.543 20 residues pruned to eliminate duplicates Z: 12 8.378 1.876 0.323 0.389 0.909 0.727 CA 1.259 12 residues pruned to eliminate duplicates Z: 11 15.534 2.022 0.743 0.468 1.000 0.600 CB 1.439 11 residues pruned to eliminate duplicates Z: 11 17.310 2.029 1.029 0.471 1.000 0.600 CB 1.369 17 residues pruned to eliminate duplicates Z: 6 5.296 1.690 1.019 0.332 1.000 0.600 CA 0.835 6 residues pruned to eliminate duplicates Z: 11 16.342 2.075 0.930 0.513 0.900 0.600 CB 1.415 11 residues pruned to eliminate duplicates Z: 11 17.742 2.049 1.089 0.518 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 16.036 2.086 1.165 0.510 0.889 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 11 12.244 1.959 1.300 0.473 0.800 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 11 7.057 1.907 0.614 0.307 0.700 0.400 CA 1.283 11 residues pruned to eliminate duplicates Z: 7 7.190 1.727 0.509 0.685 1.000 0.667 CA 0.950 8 residues pruned to eliminate duplicates Z: 6 2.199 1.562 0.608 0.289 0.600 0.200 CA 0.827 6 residues pruned to eliminate duplicates Z: 7 8.797 1.700 1.009 0.395 1.000 0.333 CA 1.175 7 residues pruned to eliminate duplicates Z: 10 20.889 2.050 0.804 0.741 1.000 0.889 CA 1.518 11 residues pruned to eliminate duplicates Z: 6 3.528 1.178 1.134 0.461 1.000 0.600 CB 0.653 6 residues pruned to eliminate duplicates Z: 10 4.932 1.869 0.355 0.390 0.667 0.444 CA 1.094 10 residues pruned to eliminate duplicates Z: 6 6.116 1.963 0.186 0.495 0.800 0.200 N 1.476 6 residues pruned to eliminate duplicates Z: 16 9.450 1.865 0.280 0.373 0.867 0.667 CB 1.352 32 residues pruned to eliminate duplicates Z: 7 6.328 1.909 0.424 0.425 0.833 0.500 CA 1.232 7 residues pruned to eliminate duplicates Z: 12 23.103 2.229 0.984 0.461 1.000 0.636 CA 1.638 12 residues pruned to eliminate duplicates Z: 16 15.405 1.975 0.845 0.351 0.867 0.467 CA 1.480 16 residues pruned to eliminate duplicates Z: 15 13.759 2.052 0.810 0.358 0.857 0.429 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 14.274 1.990 0.726 0.380 0.846 0.385 CA 1.548 14 residues pruned to eliminate duplicates Z: 11 14.744 2.134 0.509 0.369 1.000 0.500 CA 1.667 11 residues pruned to eliminate duplicates Z: 13 12.525 2.057 0.571 0.389 0.917 0.417 CA 1.373 13 residues pruned to eliminate duplicates Z: 14 5.179 1.897 0.334 0.282 0.692 0.308 CB 1.049 14 residues pruned to eliminate duplicates Z: 11 9.921 1.992 0.545 0.424 0.900 0.600 CA 1.226 11 residues pruned to eliminate duplicates Z: 12 11.348 2.036 0.543 0.430 0.909 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 10 11.879 2.135 0.591 0.553 0.889 0.444 CA 1.246 10 residues pruned to eliminate duplicates Z: 9 13.886 2.117 1.171 0.620 0.750 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 12 10.050 1.971 0.935 0.537 0.818 0.727 CB 0.937 12 residues pruned to eliminate duplicates Z: 10 13.781 2.024 0.987 0.637 1.000 0.556 CA 1.004 10 residues pruned to eliminate duplicates Z: 10 11.331 2.047 0.568 0.457 1.000 0.778 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 12.702 2.011 0.868 0.530 1.000 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 6 10.561 2.093 0.706 0.577 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 19 14.938 1.944 0.626 0.537 0.889 0.556 CA 1.209 19 residues pruned to eliminate duplicates Z: 58 33.416 1.995 0.781 0.506 0.895 0.632 CB 1.384 58 residues pruned to eliminate duplicates Z: 62 30.653 1.962 0.688 0.488 0.902 0.541 CA 1.331 62 residues pruned to eliminate duplicates Z: 32 25.019 2.053 0.673 0.537 0.871 0.548 CB 1.448 32 residues pruned to eliminate duplicates Z: 37 24.119 1.953 0.772 0.502 0.861 0.556 CB 1.346 37 residues pruned to eliminate duplicates Z: 24 16.889 1.934 0.622 0.526 0.913 0.652 CB 1.199 24 residues pruned to eliminate duplicates Z: 61 32.724 1.976 0.732 0.519 0.917 0.633 CA 1.321 61 residues pruned to eliminate duplicates Z: 69 32.014 1.905 0.715 0.493 0.926 0.529 CA 1.292 69 residues pruned to eliminate duplicates Z: 20 16.795 2.047 0.765 0.511 0.789 0.632 CB 1.335 20 residues pruned to eliminate duplicates Z: 36 26.301 2.003 0.745 0.543 0.914 0.657 CA 1.334 36 residues pruned to eliminate duplicates Z: 32 20.936 1.960 0.762 0.535 0.839 0.645 CB 1.255 32 residues pruned to eliminate duplicates Z: 49 28.150 1.987 0.625 0.534 0.896 0.604 CA 1.358 49 residues pruned to eliminate duplicates Z: 54 32.556 1.976 0.759 0.527 0.943 0.660 CB 1.328 54 residues pruned to eliminate duplicates Z: 38 22.042 1.908 0.756 0.484 0.919 0.541 CB 1.196 38 residues pruned to eliminate duplicates Z: 42 21.420 1.991 0.596 0.482 0.878 0.488 CB 1.221 42 residues pruned to eliminate duplicates Z: 61 32.398 1.963 0.792 0.509 0.917 0.583 CB 1.286 61 residues pruned to eliminate duplicates Z: 34 22.948 2.009 0.759 0.508 0.848 0.515 CB 1.321 34 residues pruned to eliminate duplicates Z: 65 33.029 1.954 0.720 0.533 0.906 0.625 CB 1.312 65 residues pruned to eliminate duplicates Z: 15 11.454 1.903 0.780 0.403 0.786 0.357 CA 1.274 15 residues pruned to eliminate duplicates Z: 59 34.409 1.999 0.747 0.528 0.897 0.621 CA 1.403 59 residues pruned to eliminate duplicates Z: 64 31.097 1.996 0.676 0.496 0.905 0.571 CB 1.300 64 residues pruned to eliminate duplicates Z: 34 22.029 2.035 0.597 0.478 0.879 0.485 CB 1.373 34 residues pruned to eliminate duplicates Z: 39 26.771 1.978 0.678 0.540 0.921 0.684 CA 1.366 39 residues pruned to eliminate duplicates Z: 61 33.485 1.973 0.701 0.510 0.917 0.617 CA 1.392 61 residues pruned to eliminate duplicates Z: 35 23.862 2.009 0.716 0.504 0.853 0.529 CB 1.386 35 residues pruned to eliminate duplicates Z: 75 37.686 2.002 0.735 0.523 0.905 0.662 CA 1.363 75 residues pruned to eliminate duplicates Z: 60 30.695 1.960 0.680 0.495 0.915 0.593 CA 1.333 60 residues pruned to eliminate duplicates Z: 38 21.644 1.962 0.573 0.490 0.892 0.568 CB 1.306 38 residues pruned to eliminate duplicates Z: 34 24.945 1.961 0.707 0.502 0.970 0.455 CB 1.335 34 residues pruned to eliminate duplicates Z: 51 28.804 1.961 0.678 0.519 0.880 0.580 CA 1.381 51 residues pruned to eliminate duplicates Z: 47 23.997 1.936 0.614 0.526 0.848 0.609 CA 1.302 47 residues pruned to eliminate duplicates Z: 60 33.286 1.988 0.733 0.522 0.881 0.627 CA 1.396 60 residues pruned to eliminate duplicates Z: 60 31.675 1.984 0.707 0.494 0.898 0.644 CA 1.363 60 residues pruned to eliminate duplicates Z: 60 31.994 1.970 0.698 0.526 0.915 0.559 CA 1.326 60 residues pruned to eliminate duplicates Z: 26 20.801 1.950 0.704 0.517 0.960 0.680 CA 1.282 26 residues pruned to eliminate duplicates Z: 37 24.853 1.956 0.710 0.491 0.944 0.667 CA 1.323 37 residues pruned to eliminate duplicates Z: 50 26.115 1.982 0.702 0.446 0.898 0.571 CA 1.303 50 residues pruned to eliminate duplicates Z: 25 25.143 1.955 0.944 0.556 0.958 0.708 CA 1.334 25 residues pruned to eliminate duplicates Z: 17 17.703 1.888 0.760 0.585 0.938 0.688 CA 1.310 17 residues pruned to eliminate duplicates Z: 25 21.413 1.923 0.717 0.575 0.917 0.708 CA 1.342 25 residues pruned to eliminate duplicates Z: 25 23.494 1.960 0.816 0.543 0.958 0.792 CA 1.347 25 residues pruned to eliminate duplicates Z: 57 30.330 2.017 0.673 0.452 0.893 0.643 CA 1.412 57 residues pruned to eliminate duplicates Z: 25 27.117 1.997 0.930 0.573 0.958 0.750 CA 1.396 25 residues pruned to eliminate duplicates Z: 13 11.307 1.817 0.838 0.467 0.833 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 26 22.195 1.961 0.749 0.547 0.960 0.800 CA 1.288 26 residues pruned to eliminate duplicates Z: 26 22.487 1.907 0.792 0.547 0.920 0.800 CA 1.366 26 residues pruned to eliminate duplicates Z: 25 23.561 1.949 0.847 0.611 1.000 0.792 CA 1.202 25 residues pruned to eliminate duplicates Z: 68 34.711 2.015 0.568 0.535 0.940 0.627 CB 1.380 68 residues pruned to eliminate duplicates Z: 24 24.483 1.981 0.854 0.597 1.000 0.739 CA 1.267 24 residues pruned to eliminate duplicates Z: 41 28.704 1.963 0.767 0.532 0.950 0.625 CA 1.335 41 residues pruned to eliminate duplicates Z: 50 26.890 1.973 0.631 0.499 0.918 0.531 CA 1.302 50 residues pruned to eliminate duplicates Z: 85 37.865 2.042 0.670 0.430 0.905 0.631 CA 1.440 85 residues pruned to eliminate duplicates Z: 47 33.665 2.015 0.760 0.552 0.957 0.717 CA 1.391 47 residues pruned to eliminate duplicates Z: 89 38.568 2.011 0.634 0.462 0.909 0.625 CA 1.430 89 residues pruned to eliminate duplicates Z: 65 31.671 2.046 0.566 0.408 0.906 0.562 CA 1.501 65 residues pruned to eliminate duplicates Z: 17 11.995 1.832 0.418 0.447 0.875 0.562 CA 1.393 17 residues pruned to eliminate duplicates Z: 82 37.754 1.995 0.650 0.533 0.926 0.704 CA 1.333 82 residues pruned to eliminate duplicates Z: 27 15.427 2.015 0.526 0.406 0.808 0.615 CA 1.345 27 residues pruned to eliminate duplicates Z: 50 31.610 2.037 0.755 0.518 0.918 0.816 CA 1.351 50 residues pruned to eliminate duplicates Z: 57 32.870 2.022 0.707 0.476 0.929 0.732 CA 1.405 57 residues pruned to eliminate duplicates Z: 41 23.153 2.079 0.541 0.404 0.875 0.600 CA 1.445 41 residues pruned to eliminate duplicates Z: 54 30.676 2.038 0.674 0.466 0.906 0.679 CA 1.411 54 residues pruned to eliminate duplicates Z: 43 24.734 2.023 0.619 0.445 0.881 0.738 CA 1.400 43 residues pruned to eliminate duplicates Z: 32 18.351 2.015 0.686 0.335 0.839 0.645 CA 1.384 32 residues pruned to eliminate duplicates Z: 14 15.449 1.876 0.730 0.518 0.923 0.769 CA 1.406 14 residues pruned to eliminate duplicates Z: 13 11.955 1.821 0.708 0.574 0.833 0.833 CA 1.240 13 residues pruned to eliminate duplicates Z: 21 12.790 1.998 0.528 0.352 0.850 0.600 CA 1.293 21 residues pruned to eliminate duplicates Z: 89 40.748 2.021 0.583 0.470 0.943 0.636 CA 1.485 89 residues pruned to eliminate duplicates Z: 53 29.081 1.997 0.624 0.430 0.885 0.519 CB 1.512 53 residues pruned to eliminate duplicates Z: 79 34.952 1.993 0.643 0.436 0.897 0.628 CB 1.439 79 residues pruned to eliminate duplicates Z: 92 38.632 2.020 0.601 0.453 0.934 0.615 CA 1.407 92 residues pruned to eliminate duplicates Z: 49 32.874 2.040 0.742 0.516 0.938 0.750 CA 1.401 49 residues pruned to eliminate duplicates Z: 35 18.763 1.967 0.582 0.351 0.853 0.500 CB 1.425 35 residues pruned to eliminate duplicates Z: 32 15.278 1.952 0.484 0.338 0.839 0.548 CA 1.348 32 residues pruned to eliminate duplicates Z: 22 16.839 2.051 0.686 0.361 0.905 0.619 CA 1.365 22 residues pruned to eliminate duplicates Z: 67 33.696 2.013 0.740 0.441 0.924 0.636 CA 1.361 67 residues pruned to eliminate duplicates Z: 56 25.893 2.001 0.618 0.398 0.855 0.582 CA 1.406 56 residues pruned to eliminate duplicates Z: 22 17.696 1.982 0.757 0.398 0.952 0.714 CA 1.297 22 residues pruned to eliminate duplicates Z: 29 16.366 2.044 0.556 0.297 0.893 0.571 CA 1.366 29 residues pruned to eliminate duplicates Z: 27 14.113 1.980 0.568 0.286 0.885 0.538 CB 1.282 27 residues pruned to eliminate duplicates Z: 56 29.360 2.006 0.659 0.480 0.927 0.673 CA 1.309 56 residues pruned to eliminate duplicates Z: 60 31.348 2.075 0.572 0.404 0.915 0.593 CB 1.513 60 residues pruned to eliminate duplicates Z: 35 20.070 1.999 0.498 0.420 0.912 0.618 CA 1.369 35 residues pruned to eliminate duplicates Z: 58 28.754 1.996 0.619 0.477 0.912 0.702 CA 1.322 58 residues pruned to eliminate duplicates Z: 9 4.896 1.898 0.405 0.488 0.875 0.500 CB 0.751 9 residues pruned to eliminate duplicates Z: 9 4.509 1.835 0.465 0.342 0.750 0.250 CB 0.939 9 residues pruned to eliminate duplicates Z: 10 5.385 1.985 0.303 0.318 0.778 0.333 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 5.723 1.996 0.860 0.216 0.750 0.500 CB 1.014 9 residues pruned to eliminate duplicates Z: 123 44.174 2.016 0.688 0.457 0.877 0.566 CA 1.400 123 residues pruned to eliminate duplicates Z: 31 20.272 2.027 0.585 0.361 0.867 0.600 CB 1.544 31 residues pruned to eliminate duplicates Z: 8 6.228 2.100 0.723 0.309 0.714 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 90 36.379 1.991 0.686 0.437 0.888 0.596 CB 1.381 90 residues pruned to eliminate duplicates Z: 17 10.647 2.035 0.403 0.331 0.812 0.562 CA 1.381 17 residues pruned to eliminate duplicates Z: 63 30.041 2.065 0.586 0.402 0.871 0.613 CA 1.482 63 residues pruned to eliminate duplicates Z: 21 19.810 2.043 0.585 0.477 0.900 0.550 CB 1.556 21 residues pruned to eliminate duplicates Z: 23 18.380 1.997 0.509 0.426 0.955 0.500 CA 1.471 23 residues pruned to eliminate duplicates Z: 27 17.330 1.898 0.462 0.475 0.923 0.615 CB 1.361 27 residues pruned to eliminate duplicates Z: 25 14.040 1.935 0.483 0.397 0.792 0.417 CB 1.406 25 residues pruned to eliminate duplicates Z: 23 17.007 1.996 0.644 0.388 0.864 0.500 CB 1.441 23 residues pruned to eliminate duplicates Z: 23 18.008 2.050 0.478 0.466 0.909 0.545 CB 1.442 23 residues pruned to eliminate duplicates Z: 30 17.281 1.997 0.544 0.426 0.862 0.483 CB 1.304 30 residues pruned to eliminate duplicates Z: 19 16.534 2.096 0.565 0.376 0.833 0.556 CA 1.627 19 residues pruned to eliminate duplicates Z: 15 12.202 1.986 0.495 0.385 0.786 0.500 CB 1.579 15 residues pruned to eliminate duplicates Z: 23 15.075 2.018 0.469 0.436 0.818 0.545 CB 1.416 23 residues pruned to eliminate duplicates Z: 14 10.955 1.971 0.573 0.379 0.923 0.692 CB 1.208 14 residues pruned to eliminate duplicates Z: 24 16.435 1.907 0.735 0.379 0.870 0.478 CB 1.355 24 residues pruned to eliminate duplicates Z: 27 22.721 1.898 0.836 0.597 0.885 0.654 CB 1.318 34 residues pruned to eliminate duplicates Z: 15 13.629 1.991 0.810 0.515 0.786 0.643 CB 1.267 15 residues pruned to eliminate duplicates Z: 23 19.321 2.070 0.705 0.431 0.864 0.636 CB 1.452 23 residues pruned to eliminate duplicates Z: 22 26.753 2.108 0.869 0.558 0.905 0.667 CB 1.548 22 residues pruned to eliminate duplicates Z: 24 27.246 2.051 0.708 0.566 0.957 0.565 CA 1.590 24 residues pruned to eliminate duplicates Z: 9 11.535 1.888 0.492 0.655 0.875 0.500 CA 1.433 9 residues pruned to eliminate duplicates Z: 21 24.236 2.106 0.712 0.584 0.900 0.650 CB 1.540 21 residues pruned to eliminate duplicates Z: 17 23.293 2.029 1.079 0.592 0.875 0.625 CB 1.445 17 residues pruned to eliminate duplicates Z: 46 26.625 2.001 0.706 0.404 0.889 0.422 CA 1.448 46 residues pruned to eliminate duplicates Z: 37 27.532 2.023 0.682 0.502 0.861 0.583 CA 1.563 37 residues pruned to eliminate duplicates Z: 14 16.273 1.942 1.050 0.542 0.846 0.692 CA 1.286 14 residues pruned to eliminate duplicates Z: 16 16.599 1.971 0.991 0.485 0.800 0.667 CA 1.386 16 residues pruned to eliminate duplicates Z: 30 24.369 2.001 0.755 0.542 0.828 0.517 CB 1.495 30 residues pruned to eliminate duplicates Z: 17 16.527 1.955 0.582 0.555 0.875 0.750 CB 1.447 17 residues pruned to eliminate duplicates Z: 15 15.311 1.975 0.832 0.463 0.857 0.643 CA 1.369 15 residues pruned to eliminate duplicates Z: 24 17.738 1.819 0.684 0.576 0.913 0.696 CB 1.229 24 residues pruned to eliminate duplicates Z: 19 16.654 1.836 0.982 0.470 0.833 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 13 18.844 2.022 1.055 0.510 0.833 0.500 CA 1.556 13 residues pruned to eliminate duplicates Z: 9 7.083 1.693 0.759 0.481 0.750 0.500 CA 1.143 9 residues pruned to eliminate duplicates Z: 20 16.087 1.837 0.670 0.455 0.842 0.526 CA 1.496 20 residues pruned to eliminate duplicates Z: 20 22.235 1.852 1.104 0.607 0.842 0.684 CA 1.404 20 residues pruned to eliminate duplicates Z: 8 15.867 2.011 1.045 0.602 1.000 0.714 CA 1.323 8 residues pruned to eliminate duplicates Z: 11 9.160 1.846 0.699 0.392 0.800 0.300 CA 1.294 11 residues pruned to eliminate duplicates Z: 8 8.744 1.808 0.772 0.755 0.857 0.714 CB 0.958 9 residues pruned to eliminate duplicates Z: 7 8.007 1.586 0.626 0.821 0.833 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 6.829 1.687 0.787 0.647 0.667 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 9 5.439 1.642 0.430 0.612 0.750 0.750 CB 0.982 9 residues pruned to eliminate duplicates Z: 9 3.709 1.356 0.068 0.354 1.000 0.375 N 1.060 Z: 7 6.671 1.368 1.017 0.515 1.000 0.500 CA 0.973 7 residues pruned to eliminate duplicates Z: 32 14.951 1.841 0.549 0.488 0.806 0.516 CB 1.181 26 residues pruned to eliminate duplicates Z: 19 8.924 1.804 0.562 0.398 0.722 0.389 CB 1.151 19 residues pruned to eliminate duplicates Z: 15 13.273 2.000 0.552 0.588 0.857 0.571 CB 1.225 15 residues pruned to eliminate duplicates Z: 7 6.662 2.084 0.607 0.687 0.833 0.500 CA 0.821 7 residues pruned to eliminate duplicates Z: 13 14.616 2.036 0.548 0.630 0.917 0.583 CA 1.293 13 residues pruned to eliminate duplicates Z: 20 12.583 1.960 0.443 0.498 0.895 0.579 CB 1.143 20 residues pruned to eliminate duplicates Z: 16 15.119 1.921 0.426 0.588 1.000 0.600 CB 1.310 16 residues pruned to eliminate duplicates Z: 15 13.231 1.949 0.494 0.570 0.929 0.643 CB 1.222 15 residues pruned to eliminate duplicates Z: 15 14.605 1.908 0.539 0.611 0.929 0.643 CB 1.287 15 residues pruned to eliminate duplicates Z: 13 15.678 2.030 0.722 0.599 0.917 0.667 CA 1.285 13 residues pruned to eliminate duplicates Z: 22 12.891 1.859 0.533 0.440 0.857 0.381 CB 1.225 22 residues pruned to eliminate duplicates Z: 21 14.357 1.879 0.573 0.532 0.900 0.600 CB 1.169 21 residues pruned to eliminate duplicates Z: 15 15.302 1.954 0.629 0.547 0.929 0.714 CB 1.322 15 residues pruned to eliminate duplicates Z: 8 6.659 1.750 0.398 0.401 0.857 0.429 CB 1.332 Z: 7 2.732 1.468 0.087 0.244 0.833 0.333 CA 1.128 7 residues pruned to eliminate duplicates Z: 18 14.319 1.931 0.651 0.480 0.882 0.588 CB 1.259 14 residues pruned to eliminate duplicates Z: 6 5.090 1.628 0.672 0.368 0.800 0.600 O 1.205 13 residues pruned to eliminate duplicates Z: 6 3.461 1.733 0.404 0.312 0.800 0.400 CA 0.980 6 residues pruned to eliminate duplicates Z: 27 23.238 2.042 0.848 0.497 0.885 0.577 CA 1.369 27 residues pruned to eliminate duplicates Z: 6 3.406 1.590 0.263 0.368 1.000 0.800 CB 0.874 Z: 6 5.100 1.594 0.571 0.326 1.000 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 29 23.090 1.998 0.771 0.599 0.857 0.750 CA 1.309 31 residues pruned to eliminate duplicates Z: 7 9.536 1.580 1.068 0.516 1.000 0.833 CA 1.173 7 residues pruned to eliminate duplicates Z: 24 22.153 2.108 0.852 0.577 0.870 0.696 CA 1.263 24 residues pruned to eliminate duplicates Z: 29 24.682 2.059 0.841 0.592 0.893 0.607 CA 1.262 38 residues pruned to eliminate duplicates Z: 6 3.674 1.959 0.454 0.449 0.800 0.800 CA 0.759 6 residues pruned to eliminate duplicates Z: 19 18.819 2.015 0.992 0.539 0.833 0.778 CA 1.276 19 residues pruned to eliminate duplicates Z: 44 23.391 2.014 0.517 0.514 0.884 0.558 CA 1.303 27 residues pruned to eliminate duplicates Z: 7 4.999 1.258 1.066 0.489 0.833 0.833 N 0.953 7 residues pruned to eliminate duplicates Z: 15 9.931 1.810 0.275 0.573 1.000 0.643 CB 1.073 27 residues pruned to eliminate duplicates Z: 43 22.405 1.906 0.749 0.457 0.857 0.500 CA 1.265 33 residues pruned to eliminate duplicates Z: 6 3.155 1.662 0.808 0.399 0.600 0.600 CA 0.871 Z: 6 5.476 1.492 0.722 0.467 1.000 0.600 CA 0.986 6 residues pruned to eliminate duplicates Z: 42 18.487 1.912 0.394 0.397 0.878 0.415 CA 1.375 78 residues pruned to eliminate duplicates Z: 9 5.375 1.762 -0.056 0.586 1.000 0.625 CA 1.052 9 residues pruned to eliminate duplicates Z: 20 13.661 1.934 0.465 0.526 0.895 0.632 CA 1.205 20 residues pruned to eliminate duplicates Z: 13 9.007 1.893 0.258 0.513 0.917 0.500 CA 1.176 13 residues pruned to eliminate duplicates Z: 19 20.330 2.004 0.811 0.639 0.944 0.778 CA 1.228 19 residues pruned to eliminate duplicates Z: 58 26.091 1.991 0.496 0.427 0.912 0.561 CB 1.372 58 residues pruned to eliminate duplicates Z: 15 7.566 1.808 0.360 0.449 0.929 0.500 CB 0.933 15 residues pruned to eliminate duplicates Z: 22 19.301 1.944 0.664 0.558 0.905 0.762 CA 1.360 22 residues pruned to eliminate duplicates Z: 72 28.147 1.952 0.589 0.416 0.873 0.535 CB 1.347 72 residues pruned to eliminate duplicates Z: 65 24.857 2.003 0.443 0.394 0.891 0.594 CB 1.351 170 residues pruned to eliminate duplicates Z: 20 15.017 1.941 0.717 0.547 0.895 0.632 CA 1.103 Z: 7 6.037 1.722 0.699 0.314 1.000 0.333 CA 1.035 Z: 6 4.352 1.639 0.560 0.416 0.800 0.400 CA 1.039 Z: 6 3.680 1.792 0.338 0.289 0.600 0.000 CB 1.449 Z: 6 4.359 1.341 0.868 0.459 0.800 0.200 CB 1.014 Z: 6 2.143 1.864 0.027 0.212 0.800 0.400 CB 0.879 2 residues pruned to eliminate duplicates Z: 6 4.317 1.818 0.325 0.259 0.800 0.000 CA 1.321 4 residues pruned to eliminate duplicates 6 1.724 1.328 0.642 0.322 1.000 0.600 CB 0.430 ? 6 1.324 1.148 0.683 0.311 0.600 0.600 O 0.630 ? Z: 6 7.533 1.732 1.229 0.441 0.800 0.600 CA 1.160 6 residues pruned to eliminate duplicates Z: 33 24.528 2.048 0.794 0.446 0.875 0.469 CB 1.426 33 residues pruned to eliminate duplicates Z: 78 43.206 2.100 0.761 0.474 0.948 0.636 CA 1.441 76 residues pruned to eliminate duplicates 6 1.840 1.462 0.797 0.473 0.400 0.200 CA 0.804 ? Z: 7 2.059 1.505 0.848 0.197 0.667 0.000 CA 0.650 7 residues pruned to eliminate duplicates Z: 27 22.311 1.995 0.830 0.570 0.923 0.692 CA 1.213 27 residues pruned to eliminate duplicates Z: 57 37.482 2.153 0.703 0.517 0.911 0.643 CA 1.474 57 residues pruned to eliminate duplicates Z: 58 37.457 2.146 0.687 0.501 0.912 0.632 CA 1.501 58 residues pruned to eliminate duplicates Z: 57 37.825 2.130 0.793 0.516 0.893 0.554 CA 1.460 57 residues pruned to eliminate duplicates Z: 50 39.805 2.172 0.685 0.562 0.939 0.755 CA 1.558 50 residues pruned to eliminate duplicates Z: 34 24.166 2.066 0.686 0.454 0.909 0.455 CA 1.392 34 residues pruned to eliminate duplicates Z: 68 38.486 2.069 0.739 0.501 0.910 0.597 CA 1.434 68 residues pruned to eliminate duplicates Z: 84 42.875 2.113 0.646 0.504 0.940 0.590 CA 1.434 84 residues pruned to eliminate duplicates Z: 22 22.193 2.114 0.567 0.525 0.905 0.619 CA 1.577 22 residues pruned to eliminate duplicates Z: 54 36.438 2.123 0.685 0.505 0.925 0.660 CA 1.506 54 residues pruned to eliminate duplicates Z: 59 36.576 2.140 0.679 0.500 0.897 0.569 CA 1.490 59 residues pruned to eliminate duplicates Z: 33 28.426 2.040 0.801 0.537 0.938 0.656 CA 1.407 33 residues pruned to eliminate duplicates Z: 57 34.720 2.145 0.575 0.505 0.911 0.732 CA 1.501 57 residues pruned to eliminate duplicates Z: 36 24.046 1.962 0.675 0.490 0.914 0.686 CB 1.367 35 residues pruned to eliminate duplicates Z: 6 4.381 1.694 0.669 0.340 0.800 0.600 CA 1.031 6 residues pruned to eliminate duplicates Z: 53 40.672 2.123 0.776 0.518 0.923 0.654 CA 1.592 53 residues pruned to eliminate duplicates Z: 58 37.156 2.134 0.703 0.505 0.895 0.632 CA 1.506 58 residues pruned to eliminate duplicates Z: 52 39.618 2.135 0.799 0.535 0.902 0.667 CA 1.547 52 residues pruned to eliminate duplicates Z: 64 36.971 2.059 0.724 0.487 0.937 0.635 CA 1.420 64 residues pruned to eliminate duplicates Z: 53 37.939 2.134 0.736 0.537 0.904 0.635 CA 1.514 53 residues pruned to eliminate duplicates Z: 44 29.022 2.070 0.612 0.446 0.930 0.581 CA 1.507 44 residues pruned to eliminate duplicates Z: 55 34.675 2.099 0.694 0.482 0.889 0.630 CA 1.519 55 residues pruned to eliminate duplicates Z: 75 42.844 2.114 0.714 0.497 0.932 0.541 CA 1.479 75 residues pruned to eliminate duplicates Z: 39 25.130 2.043 0.699 0.445 0.974 0.632 CA 1.276 39 residues pruned to eliminate duplicates Z: 30 29.113 2.163 0.718 0.508 0.931 0.655 CA 1.551 30 residues pruned to eliminate duplicates Z: 39 30.530 2.067 0.620 0.515 0.921 0.579 CB 1.581 39 residues pruned to eliminate duplicates Z: 38 25.109 2.060 0.637 0.431 0.946 0.595 CA 1.390 38 residues pruned to eliminate duplicates Z: 28 27.881 2.060 0.927 0.508 0.926 0.741 CA 1.449 28 residues pruned to eliminate duplicates Z: 53 36.522 2.073 0.761 0.504 0.904 0.558 CA 1.528 53 residues pruned to eliminate duplicates Z: 75 41.166 2.068 0.673 0.499 0.946 0.622 CA 1.465 75 residues pruned to eliminate duplicates Z: 54 40.280 2.128 0.776 0.510 0.943 0.604 CA 1.537 54 residues pruned to eliminate duplicates Z: 28 25.575 2.067 0.847 0.500 0.889 0.667 CA 1.450 28 residues pruned to eliminate duplicates Z: 58 37.426 2.069 0.786 0.466 0.912 0.544 CA 1.522 58 residues pruned to eliminate duplicates Z: 54 40.949 2.133 0.698 0.547 0.943 0.623 CA 1.572 54 residues pruned to eliminate duplicates Z: 52 41.331 2.151 0.810 0.535 0.922 0.647 CA 1.559 52 residues pruned to eliminate duplicates Z: 27 28.841 2.086 0.904 0.524 0.923 0.731 CA 1.506 27 residues pruned to eliminate duplicates Z: 66 40.170 2.063 0.818 0.536 0.877 0.646 CB 1.463 66 residues pruned to eliminate duplicates Z: 40 30.206 2.065 0.683 0.521 0.974 0.615 CB 1.400 40 residues pruned to eliminate duplicates Z: 58 39.311 2.106 0.812 0.506 0.895 0.632 CA 1.515 58 residues pruned to eliminate duplicates Z: 10 5.752 1.679 0.497 0.405 0.778 0.556 CB 1.084 17 residues pruned to eliminate duplicates Z: 26 28.119 2.091 0.752 0.526 0.920 0.640 CA 1.626 26 residues pruned to eliminate duplicates Z: 11 6.856 1.725 0.446 0.439 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 26 31.913 2.046 0.921 0.526 1.000 0.840 CA 1.584 26 residues pruned to eliminate duplicates Z: 52 42.008 2.133 0.786 0.541 0.922 0.667 CA 1.609 52 residues pruned to eliminate duplicates Z: 56 36.077 2.109 0.728 0.526 0.855 0.582 CA 1.524 56 residues pruned to eliminate duplicates Z: 73 43.146 2.113 0.761 0.531 0.903 0.639 CA 1.468 73 residues pruned to eliminate duplicates Z: 63 39.367 2.109 0.722 0.513 0.903 0.629 CA 1.505 63 residues pruned to eliminate duplicates Z: 75 43.788 2.077 0.750 0.511 0.932 0.608 CA 1.486 75 residues pruned to eliminate duplicates Z: 79 41.552 2.079 0.683 0.500 0.923 0.603 CA 1.458 80 residues pruned to eliminate duplicates Z: 8 3.505 1.488 0.159 0.366 0.714 0.143 C 1.242 8 residues pruned to eliminate duplicates Z: 11 7.507 1.994 0.468 0.333 0.800 0.600 CA 1.217 11 residues pruned to eliminate duplicates Z: 12 8.711 1.936 0.758 0.458 0.909 0.455 CA 0.886 12 residues pruned to eliminate duplicates Z: 14 7.898 1.835 0.744 0.352 0.692 0.385 CA 1.160 14 residues pruned to eliminate duplicates Z: 73 40.510 2.076 0.796 0.499 0.889 0.597 CA 1.442 73 residues pruned to eliminate duplicates Z: 46 25.838 2.094 0.684 0.400 0.867 0.489 CA 1.401 46 residues pruned to eliminate duplicates Z: 45 27.611 2.102 0.733 0.422 0.909 0.545 CA 1.364 45 residues pruned to eliminate duplicates Z: 13 10.031 1.875 0.433 0.493 0.917 0.750 CA 1.185 13 residues pruned to eliminate duplicates Z: 13 11.829 1.930 0.623 0.481 0.917 0.667 CA 1.213 13 residues pruned to eliminate duplicates Z: 15 10.455 2.000 0.543 0.412 0.857 0.714 CA 1.158 15 residues pruned to eliminate duplicates Z: 17 9.990 1.742 0.543 0.455 0.875 0.688 CA 1.112 17 residues pruned to eliminate duplicates Z: 37 23.147 2.012 0.808 0.415 0.806 0.583 CA 1.439 37 residues pruned to eliminate duplicates Z: 14 12.658 1.931 0.634 0.475 0.846 0.692 CB 1.349 14 residues pruned to eliminate duplicates Z: 15 14.443 2.071 0.773 0.420 0.857 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 13 13.119 2.057 0.650 0.464 0.917 0.667 CA 1.263 13 residues pruned to eliminate duplicates Z: 24 16.833 2.093 0.821 0.359 0.870 0.522 CA 1.232 24 residues pruned to eliminate duplicates Z: 38 25.837 2.095 0.832 0.385 0.892 0.486 CA 1.402 38 residues pruned to eliminate duplicates Z: 26 17.120 2.065 0.822 0.288 0.880 0.600 CA 1.313 26 residues pruned to eliminate duplicates Z: 34 20.163 2.071 0.679 0.374 0.788 0.455 CA 1.465 34 residues pruned to eliminate duplicates Z: 37 19.261 2.014 0.462 0.352 0.889 0.444 CA 1.440 37 residues pruned to eliminate duplicates Z: 36 22.102 2.046 0.661 0.407 0.886 0.486 CA 1.369 36 residues pruned to eliminate duplicates Z: 32 17.410 1.999 0.561 0.348 0.839 0.452 CA 1.408 32 residues pruned to eliminate duplicates Z: 36 23.552 2.067 0.680 0.398 0.886 0.543 CA 1.442 36 residues pruned to eliminate duplicates Z: 34 21.486 2.037 0.828 0.356 0.848 0.545 CB 1.384 34 residues pruned to eliminate duplicates Z: 26 18.164 2.126 0.672 0.364 0.880 0.520 CA 1.344 26 residues pruned to eliminate duplicates Z: 24 18.359 2.154 0.580 0.427 0.870 0.391 CA 1.396 24 residues pruned to eliminate duplicates Z: 36 21.016 2.049 0.717 0.352 0.886 0.486 CA 1.338 36 residues pruned to eliminate duplicates Z: 24 23.887 2.177 0.809 0.468 0.870 0.478 CA 1.504 24 residues pruned to eliminate duplicates Z: 34 26.690 2.126 0.730 0.447 0.939 0.576 CA 1.420 34 residues pruned to eliminate duplicates Z: 21 12.193 1.771 0.672 0.397 0.850 0.500 CB 1.208 21 residues pruned to eliminate duplicates Z: 34 21.191 2.002 0.680 0.399 0.879 0.485 CB 1.388 34 residues pruned to eliminate duplicates Z: 15 14.055 1.986 0.792 0.415 0.857 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 15 14.423 1.921 0.661 0.401 1.000 0.500 CB 1.340 15 residues pruned to eliminate duplicates Z: 13 12.890 2.000 0.599 0.455 0.917 0.417 CA 1.329 13 residues pruned to eliminate duplicates Z: 15 12.718 1.975 0.553 0.425 0.857 0.357 CB 1.398 15 residues pruned to eliminate duplicates Z: 15 18.762 2.020 0.796 0.456 1.000 0.500 CA 1.446 15 residues pruned to eliminate duplicates Z: 14 18.204 2.032 1.029 0.445 0.923 0.538 CA 1.405 14 residues pruned to eliminate duplicates Z: 26 24.710 2.136 0.749 0.420 0.960 0.440 CA 1.498 26 residues pruned to eliminate duplicates Z: 36 26.267 2.059 0.737 0.414 0.914 0.486 CA 1.486 43 residues pruned to eliminate duplicates Z: 6 3.643 1.570 0.331 0.282 0.800 0.600 N 1.246 Z: 6 7.514 1.667 0.709 0.395 1.000 0.400 C 1.319 6 residues pruned to eliminate duplicates Z: 10 7.332 1.235 0.733 0.621 1.000 1.000 C 1.019 Z: 6 3.440 1.527 0.267 0.339 0.800 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 12 13.347 1.984 0.439 0.479 0.909 0.545 CB 1.585 12 residues pruned to eliminate duplicates Z: 11 18.219 2.120 0.762 0.557 0.900 0.400 CB 1.620 11 residues pruned to eliminate duplicates Z: 37 23.801 2.048 0.484 0.471 0.917 0.472 CB 1.466 37 residues pruned to eliminate duplicates Z: 53 25.659 1.985 0.572 0.410 0.885 0.577 CB 1.415 53 residues pruned to eliminate duplicates Z: 8 2.194 1.576 0.242 0.127 0.714 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 15 9.144 1.786 0.444 0.342 0.929 0.357 CA 1.213 15 residues pruned to eliminate duplicates Z: 65 27.427 1.958 0.526 0.409 0.891 0.578 CB 1.417 66 residues pruned to eliminate duplicates Z: 14 16.402 2.020 0.458 0.474 1.000 0.769 CA 1.586 14 residues pruned to eliminate duplicates Z: 54 27.246 1.946 0.518 0.433 0.925 0.604 CB 1.470 54 residues pruned to eliminate duplicates Z: 37 23.307 2.036 0.534 0.434 0.889 0.556 CB 1.498 37 residues pruned to eliminate duplicates Z: 37 26.449 2.050 0.605 0.460 0.917 0.528 CB 1.521 37 residues pruned to eliminate duplicates Z: 40 17.518 1.915 0.489 0.363 0.821 0.513 CB 1.389 40 residues pruned to eliminate duplicates Z: 34 20.501 1.953 0.613 0.414 0.848 0.576 CB 1.461 34 residues pruned to eliminate duplicates Z: 23 19.558 2.103 0.538 0.428 0.864 0.636 CB 1.608 23 residues pruned to eliminate duplicates Z: 11 11.529 1.944 0.746 0.430 0.900 0.700 CA 1.283 11 residues pruned to eliminate duplicates Z: 28 19.754 1.969 0.663 0.448 0.889 0.556 CB 1.377 28 residues pruned to eliminate duplicates Z: 38 18.163 1.909 0.552 0.373 0.838 0.486 CB 1.379 38 residues pruned to eliminate duplicates Z: 24 16.272 2.006 0.568 0.410 0.783 0.565 CA 1.514 24 residues pruned to eliminate duplicates Z: 16 17.126 2.114 0.675 0.459 0.867 0.533 CB 1.503 16 residues pruned to eliminate duplicates Z: 39 22.455 1.981 0.569 0.426 0.895 0.553 CB 1.414 39 residues pruned to eliminate duplicates Z: 24 16.728 2.070 0.608 0.415 0.739 0.652 CB 1.550 24 residues pruned to eliminate duplicates Z: 23 19.607 2.077 0.688 0.436 0.864 0.682 CB 1.475 23 residues pruned to eliminate duplicates Z: 61 27.642 1.947 0.655 0.437 0.883 0.600 CB 1.338 61 residues pruned to eliminate duplicates Z: 25 17.126 1.998 0.475 0.432 0.833 0.625 CB 1.527 25 residues pruned to eliminate duplicates Z: 39 21.128 1.988 0.632 0.401 0.842 0.632 CB 1.392 39 residues pruned to eliminate duplicates Z: 23 20.557 2.111 0.625 0.442 0.864 0.682 CB 1.571 23 residues pruned to eliminate duplicates Z: 9 5.648 1.896 0.335 0.266 0.750 0.500 N 1.374 9 residues pruned to eliminate duplicates Z: 24 16.460 2.076 0.529 0.403 0.783 0.652 CB 1.530 24 residues pruned to eliminate duplicates Z: 25 12.012 1.832 0.484 0.356 0.792 0.458 CB 1.331 25 residues pruned to eliminate duplicates Z: 7 7.060 2.018 0.504 0.305 0.833 0.667 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 12.407 2.119 0.661 0.402 1.000 0.600 CB 1.747 6 residues pruned to eliminate duplicates Z: 18 12.158 1.871 0.508 0.373 0.882 0.471 CB 1.357 18 residues pruned to eliminate duplicates Z: 24 12.689 1.807 0.576 0.402 0.826 0.348 CB 1.246 24 residues pruned to eliminate duplicates Z: 9 8.275 1.853 0.343 0.458 0.875 0.500 CB 1.403 Z: 7 5.587 1.606 0.441 0.707 0.833 0.833 CB 0.980 7 residues pruned to eliminate duplicates Z: 15 11.190 1.815 0.362 0.430 0.929 0.571 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 5.485 1.770 0.379 0.544 0.833 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 7.486 1.613 0.368 0.575 1.000 0.375 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 3.026 1.548 -0.014 0.494 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 8 6.980 2.014 0.143 0.489 0.857 0.571 CA 1.353 8 residues pruned to eliminate duplicates Z: 6 4.444 1.618 0.244 0.642 1.000 1.000 CB 0.865 4 residues pruned to eliminate duplicates 487 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 17 D: 8 E: 7 F: 7 G: 20 H: 6 I: 9 J: 115 K: 25 L: 137 M: 74 N: 17 O: 11 P: 16 CC for partial structure against native data = 30.37 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.402, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4482 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 801 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.890 2.082 0.842 0.456 0.833 0.583 CA 1.407 B: 25 19.369 2.048 0.700 0.438 0.833 0.583 CB 1.454 C: 23 23.875 2.092 0.853 0.507 0.818 0.591 CA 1.594 21 residues pruned to eliminate duplicates D: 32 21.062 2.076 0.403 0.436 0.871 0.419 CB 1.594 E: 24 19.655 2.162 0.421 0.468 0.913 0.565 CA 1.510 F: 86 46.726 2.168 0.704 0.494 0.941 0.600 CA 1.466 12 residues pruned to eliminate duplicates G: 9 6.109 1.860 0.294 0.259 0.875 0.500 CA 1.352 H: 21 22.735 2.119 0.635 0.556 0.900 0.550 CA 1.543 27 residues pruned to eliminate duplicates I: 23 16.596 2.032 0.510 0.437 0.818 0.591 CB 1.505 26 residues pruned to eliminate duplicates J: 13 12.709 1.927 0.437 0.490 0.917 0.667 CA 1.460 13 residues pruned to eliminate duplicates K: 24 19.544 2.028 0.834 0.390 0.783 0.435 CB 1.573 24 residues pruned to eliminate duplicates L: 32 17.671 1.800 0.460 0.488 0.903 0.516 CB 1.354 M: 22 16.108 2.087 0.399 0.409 0.810 0.571 CB 1.636 22 residues pruned to eliminate duplicates N: 17 13.218 1.880 0.595 0.492 0.875 0.438 CB 1.270 O: 15 8.800 1.699 0.846 0.261 0.786 0.429 CB 1.254 15 residues pruned to eliminate duplicates P: 23 16.900 2.049 0.426 0.434 0.818 0.591 CB 1.614 23 residues pruned to eliminate duplicates Q: 6 5.726 1.864 0.122 0.651 0.800 0.600 CA 1.330 6 residues pruned to eliminate duplicates R: 63 38.818 2.146 0.694 0.501 0.887 0.565 CB 1.528 63 residues pruned to eliminate duplicates S: 55 41.262 2.221 0.618 0.541 0.963 0.611 CA 1.559 44 residues pruned to eliminate duplicates T: 38 23.677 2.080 0.460 0.416 0.865 0.568 CB 1.619 38 residues pruned to eliminate duplicates U: 32 21.399 1.955 0.609 0.429 0.935 0.613 CA 1.406 32 residues pruned to eliminate duplicates V: 17 21.382 1.998 0.659 0.646 0.938 0.688 CA 1.502 W: 11 7.317 1.841 0.611 0.358 0.800 0.400 CA 1.138 X: 14 14.328 1.888 0.746 0.353 0.923 0.462 CB 1.531 14 residues pruned to eliminate duplicates Y: 8 11.701 1.816 0.862 0.570 1.000 0.714 CA 1.221 7 residues pruned to eliminate duplicates Z: 57 36.809 2.184 0.630 0.514 0.911 0.607 CA 1.496 57 residues pruned to eliminate duplicates Z: 14 13.225 1.948 0.665 0.429 0.846 0.538 CB 1.438 13 residues pruned to eliminate duplicates Z: 40 21.413 1.891 0.574 0.474 0.872 0.436 CA 1.356 14 residues pruned to eliminate duplicates Z: 23 22.827 2.066 0.612 0.476 0.909 0.727 CB 1.647 24 residues pruned to eliminate duplicates Z: 15 5.983 1.722 0.498 0.262 0.714 0.429 CA 1.140 Z: 14 10.296 1.922 0.521 0.369 0.846 0.462 CB 1.329 14 residues pruned to eliminate duplicates Z: 60 36.113 2.078 0.622 0.517 0.966 0.644 CA 1.420 60 residues pruned to eliminate duplicates Z: 76 41.894 2.168 0.674 0.492 0.907 0.520 CA 1.482 76 residues pruned to eliminate duplicates Z: 9 19.819 1.933 0.883 0.892 1.000 1.000 CA 1.383 9 residues pruned to eliminate duplicates Z: 37 27.790 2.079 0.553 0.485 0.917 0.583 CB 1.588 37 residues pruned to eliminate duplicates Z: 19 19.384 2.126 0.600 0.428 0.889 0.722 CA 1.628 Z: 93 43.215 2.164 0.623 0.449 0.935 0.587 CA 1.445 93 residues pruned to eliminate duplicates Z: 60 37.797 2.203 0.591 0.504 0.932 0.661 CA 1.500 60 residues pruned to eliminate duplicates Z: 35 28.497 2.115 0.606 0.446 0.971 0.618 CA 1.567 35 residues pruned to eliminate duplicates Z: 11 4.829 1.610 0.657 0.220 0.700 0.500 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 8.330 1.822 0.386 0.805 1.000 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 33 20.961 2.067 0.649 0.409 0.844 0.500 CA 1.417 33 residues pruned to eliminate duplicates Z: 32 23.717 2.014 0.545 0.523 0.903 0.710 CA 1.482 27 residues pruned to eliminate duplicates Z: 17 14.153 1.894 0.585 0.589 0.812 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 36 21.308 2.028 0.472 0.419 0.886 0.514 CA 1.482 36 residues pruned to eliminate duplicates Z: 14 11.550 1.911 0.653 0.470 0.846 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 11 8.880 1.802 0.654 0.643 0.900 0.800 CB 0.916 10 residues pruned to eliminate duplicates Z: 23 15.188 1.942 0.422 0.484 0.864 0.682 CB 1.380 9 residues pruned to eliminate duplicates Z: 10 13.530 1.994 0.609 0.602 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 23 16.818 1.987 0.487 0.448 0.864 0.545 CA 1.483 23 residues pruned to eliminate duplicates Z: 20 17.212 2.007 0.722 0.400 0.842 0.579 CA 1.508 12 residues pruned to eliminate duplicates Z: 24 12.934 1.831 0.559 0.367 0.957 0.435 CB 1.139 15 residues pruned to eliminate duplicates Z: 34 16.622 1.945 0.365 0.374 0.848 0.576 CB 1.469 36 residues pruned to eliminate duplicates Z: 27 25.235 1.974 0.659 0.546 0.962 0.692 CA 1.502 27 residues pruned to eliminate duplicates Z: 24 30.513 2.197 0.736 0.614 0.957 0.826 CA 1.566 24 residues pruned to eliminate duplicates Z: 8 5.230 1.734 0.676 0.245 0.857 0.571 CB 1.065 6 residues pruned to eliminate duplicates Z: 6 12.934 1.971 0.641 0.816 1.000 1.000 CA 1.359 Z: 22 15.327 2.058 0.294 0.386 0.857 0.476 CB 1.654 22 residues pruned to eliminate duplicates Z: 12 14.017 1.843 0.984 0.590 0.818 0.818 CB 1.296 12 residues pruned to eliminate duplicates Z: 19 18.946 2.106 0.624 0.414 0.944 0.722 CA 1.512 19 residues pruned to eliminate duplicates Z: 7 14.866 2.061 0.731 0.675 1.000 0.667 CA 1.448 7 residues pruned to eliminate duplicates Z: 17 15.196 1.946 0.785 0.461 0.812 0.438 CA 1.402 17 residues pruned to eliminate duplicates Z: 25 16.166 1.959 0.399 0.485 0.875 0.708 CA 1.398 18 residues pruned to eliminate duplicates Z: 17 18.424 1.987 0.590 0.566 0.938 0.688 CA 1.458 17 residues pruned to eliminate duplicates Z: 16 16.778 1.955 0.663 0.603 0.933 0.733 CB 1.294 17 residues pruned to eliminate duplicates Z: 25 16.362 1.891 0.717 0.388 0.875 0.458 CB 1.324 Z: 7 5.403 1.621 0.613 0.488 0.833 0.500 CA 1.025 5 residues pruned to eliminate duplicates Z: 20 17.666 1.994 0.467 0.579 0.895 0.632 CA 1.436 Z: 51 24.145 1.959 0.516 0.463 0.880 0.700 CA 1.356 59 residues pruned to eliminate duplicates Z: 25 16.937 2.019 0.464 0.368 0.833 0.500 CB 1.617 25 residues pruned to eliminate duplicates Z: 16 15.969 2.015 0.665 0.426 0.933 0.467 CA 1.423 Z: 30 21.011 2.048 0.592 0.390 0.897 0.552 CA 1.500 22 residues pruned to eliminate duplicates Z: 17 18.805 2.004 0.670 0.513 0.938 0.562 CA 1.479 16 residues pruned to eliminate duplicates Z: 24 15.920 1.867 0.288 0.523 0.913 0.609 CA 1.478 23 residues pruned to eliminate duplicates Z: 21 23.491 2.123 0.926 0.548 0.800 0.700 CB 1.532 21 residues pruned to eliminate duplicates Z: 48 32.776 2.202 0.538 0.483 0.872 0.596 CA 1.646 48 residues pruned to eliminate duplicates Z: 47 21.161 2.044 0.424 0.367 0.870 0.500 CA 1.423 47 residues pruned to eliminate duplicates Z: 26 27.619 2.051 0.785 0.529 0.960 0.760 CB 1.527 26 residues pruned to eliminate duplicates Z: 22 15.248 1.921 0.398 0.481 0.905 0.619 CA 1.397 22 residues pruned to eliminate duplicates Z: 88 40.006 2.119 0.581 0.478 0.897 0.609 CA 1.461 88 residues pruned to eliminate duplicates Z: 45 26.835 2.080 0.561 0.445 0.864 0.523 CB 1.527 56 residues pruned to eliminate duplicates Z: 82 40.518 2.134 0.620 0.485 0.901 0.605 CA 1.466 82 residues pruned to eliminate duplicates Z: 56 40.364 2.224 0.671 0.503 0.927 0.655 CA 1.575 56 residues pruned to eliminate duplicates Z: 56 40.279 2.205 0.663 0.532 0.927 0.582 CA 1.549 56 residues pruned to eliminate duplicates Z: 7 13.747 1.923 1.141 0.647 0.833 0.500 CB 1.426 8 residues pruned to eliminate duplicates Z: 49 28.486 2.009 0.481 0.486 0.938 0.625 CA 1.495 49 residues pruned to eliminate duplicates Z: 17 16.257 1.896 0.707 0.542 0.875 0.625 CB 1.377 17 residues pruned to eliminate duplicates Z: 7 6.346 1.878 -0.073 0.541 1.000 0.667 CB 1.430 Z: 7 9.085 1.833 0.408 0.788 0.833 0.667 CB 1.338 Z: 16 14.799 1.991 0.511 0.456 0.867 0.733 CB 1.533 6 residues pruned to eliminate duplicates Z: 6 8.968 1.779 0.373 0.823 1.000 0.800 CA 1.241 6 residues pruned to eliminate duplicates Z: 9 6.466 1.792 -0.041 0.578 0.875 0.500 O 1.410 Z: 47 26.421 2.028 0.517 0.495 0.891 0.739 CA 1.428 47 residues pruned to eliminate duplicates Z: 18 10.268 1.746 0.548 0.325 0.824 0.471 N 1.357 18 residues pruned to eliminate duplicates Z: 10 13.067 1.944 0.794 0.819 0.889 0.667 CB 1.065 10 residues pruned to eliminate duplicates Z: 28 19.836 1.885 0.504 0.565 0.926 0.704 CA 1.365 28 residues pruned to eliminate duplicates Z: 74 37.727 2.134 0.609 0.486 0.904 0.575 CA 1.442 74 residues pruned to eliminate duplicates Z: 12 19.841 2.110 0.639 0.677 1.000 0.727 CA 1.470 12 residues pruned to eliminate duplicates Z: 6 3.232 1.603 -0.076 0.562 1.000 0.800 CB 0.919 6 residues pruned to eliminate duplicates Z: 21 14.313 2.043 0.377 0.414 0.750 0.600 CB 1.658 21 residues pruned to eliminate duplicates Z: 6 5.088 1.855 0.181 0.620 0.800 0.800 CA 1.159 Z: 7 10.176 1.838 0.884 0.661 0.833 0.833 CB 1.240 Z: 25 17.983 2.154 0.483 0.401 0.833 0.500 CA 1.531 25 residues pruned to eliminate duplicates Z: 11 13.639 1.899 0.401 0.762 1.000 0.900 CB 1.284 9 residues pruned to eliminate duplicates Z: 27 15.234 1.905 0.407 0.421 0.885 0.500 CB 1.368 27 residues pruned to eliminate duplicates Z: 25 17.601 2.040 0.571 0.473 0.792 0.542 CB 1.455 25 residues pruned to eliminate duplicates Z: 7 12.353 1.976 1.088 0.653 1.000 0.667 CB 1.060 6 residues pruned to eliminate duplicates Z: 21 16.805 2.081 0.452 0.425 0.850 0.500 CB 1.582 21 residues pruned to eliminate duplicates Z: 87 42.415 2.138 0.558 0.462 0.942 0.593 CA 1.516 87 residues pruned to eliminate duplicates Z: 15 11.543 1.901 0.483 0.556 0.929 0.571 CB 1.117 15 residues pruned to eliminate duplicates Z: 20 17.268 1.977 0.561 0.597 0.895 0.737 CA 1.308 20 residues pruned to eliminate duplicates Z: 25 18.172 1.966 0.387 0.497 0.875 0.625 CB 1.560 25 residues pruned to eliminate duplicates Z: 17 13.887 1.913 0.464 0.463 0.938 0.750 CB 1.373 19 residues pruned to eliminate duplicates Z: 6 7.236 1.714 0.901 0.803 0.600 0.400 C 1.270 6 residues pruned to eliminate duplicates Z: 77 39.335 2.014 0.696 0.519 0.908 0.658 CA 1.428 63 residues pruned to eliminate duplicates Z: 29 16.527 1.922 0.540 0.426 0.893 0.429 CB 1.277 29 residues pruned to eliminate duplicates Z: 66 40.512 2.153 0.685 0.504 0.923 0.585 CA 1.495 66 residues pruned to eliminate duplicates Z: 82 41.253 2.129 0.610 0.491 0.926 0.691 CA 1.457 82 residues pruned to eliminate duplicates Z: 16 10.182 1.859 0.355 0.461 0.867 0.533 CA 1.254 16 residues pruned to eliminate duplicates Z: 7 7.185 1.944 0.522 0.485 0.833 0.500 CA 1.207 7 residues pruned to eliminate duplicates Z: 23 20.010 2.067 0.779 0.534 0.909 0.364 CB 1.235 20 residues pruned to eliminate duplicates Z: 23 19.410 2.124 0.668 0.429 0.864 0.500 CA 1.455 23 residues pruned to eliminate duplicates Z: 8 7.050 1.619 0.287 0.731 1.000 0.571 CB 1.038 Z: 11 6.386 1.811 0.584 0.393 0.900 0.400 CB 0.875 11 residues pruned to eliminate duplicates Z: 6 4.401 1.980 0.535 0.297 0.800 0.600 CA 1.015 6 residues pruned to eliminate duplicates Z: 12 9.826 1.791 0.518 0.535 0.818 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 6 3.959 1.723 -0.066 0.723 0.800 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 14 19.433 2.046 0.809 0.617 0.846 0.692 CB 1.541 14 residues pruned to eliminate duplicates Z: 37 24.909 2.045 0.531 0.440 0.889 0.528 CB 1.586 37 residues pruned to eliminate duplicates Z: 60 33.166 2.009 0.651 0.540 0.915 0.627 CB 1.368 60 residues pruned to eliminate duplicates Z: 24 17.401 1.918 0.547 0.582 0.870 0.609 CA 1.300 24 residues pruned to eliminate duplicates Z: 45 22.845 1.963 0.569 0.420 0.818 0.455 CB 1.484 45 residues pruned to eliminate duplicates Z: 19 19.635 1.976 0.871 0.467 0.889 0.500 CB 1.457 17 residues pruned to eliminate duplicates Z: 6 14.659 1.945 0.875 0.665 1.000 0.800 CA 1.543 6 residues pruned to eliminate duplicates Z: 13 9.970 1.962 0.602 0.271 0.833 0.500 CA 1.426 13 residues pruned to eliminate duplicates Z: 27 22.436 2.056 0.861 0.484 0.846 0.538 CB 1.381 27 residues pruned to eliminate duplicates Z: 57 30.602 2.020 0.621 0.462 0.911 0.625 CA 1.426 57 residues pruned to eliminate duplicates Z: 49 37.294 2.192 0.720 0.529 0.917 0.667 CA 1.513 49 residues pruned to eliminate duplicates Z: 81 36.839 2.095 0.672 0.419 0.900 0.550 CA 1.422 81 residues pruned to eliminate duplicates Z: 17 12.379 1.830 0.189 0.496 0.938 0.625 CB 1.523 17 residues pruned to eliminate duplicates Z: 53 31.551 2.006 0.696 0.532 0.923 0.596 CA 1.350 53 residues pruned to eliminate duplicates Z: 49 38.633 2.206 0.707 0.510 0.917 0.542 CA 1.600 49 residues pruned to eliminate duplicates Z: 10 9.195 1.807 0.685 0.579 0.889 0.556 CA 1.050 6 1.639 1.380 0.381 0.406 0.600 0.400 N 0.708 ? Z: 19 16.216 2.024 0.478 0.534 0.944 0.722 CA 1.308 19 residues pruned to eliminate duplicates Z: 25 20.270 1.945 0.547 0.547 1.000 0.792 CA 1.313 25 residues pruned to eliminate duplicates Z: 13 5.976 1.612 0.237 0.494 0.917 0.667 CB 0.950 Z: 9 6.355 1.810 0.261 0.415 0.875 0.375 CB 1.230 Z: 53 36.406 2.162 0.672 0.516 0.904 0.538 CA 1.521 53 residues pruned to eliminate duplicates Z: 14 16.697 2.010 0.655 0.637 1.000 0.692 CA 1.224 14 residues pruned to eliminate duplicates Z: 23 8.534 1.655 0.518 0.320 0.818 0.500 CB 1.079 14 residues pruned to eliminate duplicates Z: 7 5.764 1.816 0.906 0.536 0.833 0.500 CB 0.787 Z: 30 27.993 1.964 0.907 0.607 0.897 0.655 CB 1.399 32 residues pruned to eliminate duplicates Z: 7 6.015 1.826 0.573 0.378 0.667 0.667 CB 1.460 7 residues pruned to eliminate duplicates Z: 40 30.230 2.094 0.717 0.504 0.923 0.667 CA 1.452 40 residues pruned to eliminate duplicates Z: 72 42.962 2.161 0.621 0.517 0.944 0.662 CA 1.516 72 residues pruned to eliminate duplicates Z: 6 7.386 1.619 0.670 0.790 1.000 0.800 CA 0.947 6 residues pruned to eliminate duplicates Z: 20 11.870 1.919 0.697 0.352 0.737 0.316 CB 1.331 20 residues pruned to eliminate duplicates Z: 6 5.774 2.060 0.334 0.379 1.000 0.600 CA 1.069 6 residues pruned to eliminate duplicates Z: 10 6.674 1.746 0.746 0.684 0.778 0.778 CB 0.793 Z: 7 7.861 1.626 0.385 0.794 1.000 0.667 CA 1.101 7 residues pruned to eliminate duplicates Z: 6 5.661 1.777 0.095 0.655 1.000 1.000 CB 1.127 Z: 11 5.199 1.605 -0.104 0.626 0.800 0.700 N 1.269 Z: 15 14.496 2.088 0.457 0.526 0.786 0.571 CB 1.580 15 residues pruned to eliminate duplicates Z: 17 16.640 1.984 0.903 0.553 0.812 0.625 CB 1.287 17 residues pruned to eliminate duplicates Z: 21 8.468 1.580 0.457 0.415 0.750 0.450 O 1.198 11 residues pruned to eliminate duplicates Z: 20 13.206 1.917 0.446 0.443 0.789 0.526 CB 1.467 20 residues pruned to eliminate duplicates Z: 14 5.330 1.817 0.268 0.299 0.769 0.462 CB 1.044 14 residues pruned to eliminate duplicates Z: 9 12.591 1.688 1.053 0.508 1.000 0.625 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 5.081 1.773 0.424 0.330 0.889 0.333 CB 0.910 Z: 13 7.138 1.752 0.489 0.299 0.833 0.583 CB 1.187 13 residues pruned to eliminate duplicates Z: 12 3.850 1.675 -0.146 0.485 0.818 0.545 CB 1.007 Z: 15 10.796 1.778 0.561 0.490 0.857 0.429 CB 1.225 15 residues pruned to eliminate duplicates Z: 14 8.003 1.785 0.630 0.371 0.769 0.462 CB 1.139 14 residues pruned to eliminate duplicates Z: 40 20.490 1.908 0.451 0.433 0.949 0.641 CB 1.338 40 residues pruned to eliminate duplicates Z: 12 7.673 1.745 0.723 0.452 0.818 0.545 CB 0.988 7 residues pruned to eliminate duplicates Z: 9 8.529 1.855 0.955 0.583 0.750 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 21 10.527 1.827 0.489 0.318 0.800 0.600 CB 1.322 21 residues pruned to eliminate duplicates Z: 8 9.353 1.803 1.102 0.621 0.714 0.714 CB 1.165 Z: 7 4.557 1.803 0.205 0.486 0.833 0.667 N 1.043 Z: 72 37.547 2.127 0.583 0.469 0.944 0.620 CA 1.447 72 residues pruned to eliminate duplicates Z: 10 11.036 1.676 0.799 0.554 0.889 0.667 CA 1.302 10 residues pruned to eliminate duplicates Z: 11 11.309 1.873 0.539 0.653 1.000 0.700 CA 1.076 11 residues pruned to eliminate duplicates Z: 11 13.504 1.987 0.699 0.730 0.900 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 6 3.762 1.730 0.201 0.646 0.600 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 21 11.641 1.668 0.550 0.459 0.900 0.550 CB 1.166 20 residues pruned to eliminate duplicates Z: 13 9.001 1.894 0.660 0.501 0.917 0.750 CB 0.901 Z: 7 2.723 1.560 0.017 0.484 0.833 0.500 CB 0.855 Z: 22 14.319 2.006 0.402 0.341 0.905 0.429 CB 1.460 22 residues pruned to eliminate duplicates Z: 23 23.370 2.137 0.802 0.510 0.818 0.545 CA 1.565 23 residues pruned to eliminate duplicates Z: 14 20.666 2.112 0.870 0.462 0.923 0.615 N 1.635 14 residues pruned to eliminate duplicates Z: 19 16.661 2.130 0.696 0.500 0.778 0.556 CB 1.398 19 residues pruned to eliminate duplicates Z: 23 9.260 1.654 0.326 0.454 0.864 0.409 CB 1.092 23 residues pruned to eliminate duplicates Z: 27 27.335 2.182 0.647 0.550 0.923 0.538 CA 1.539 27 residues pruned to eliminate duplicates Z: 12 9.310 1.694 0.604 0.460 0.818 0.545 CB 1.315 Z: 13 12.497 1.899 0.621 0.532 0.917 0.583 CA 1.239 13 residues pruned to eliminate duplicates Z: 69 31.191 1.972 0.529 0.469 0.941 0.632 CA 1.376 69 residues pruned to eliminate duplicates Z: 7 6.227 1.686 0.466 0.554 0.833 0.500 N 1.171 Z: 57 34.309 2.145 0.665 0.496 0.911 0.643 CA 1.415 57 residues pruned to eliminate duplicates Z: 10 9.035 1.755 0.677 0.520 0.889 0.556 CA 1.128 10 residues pruned to eliminate duplicates Z: 8 8.177 2.005 0.576 0.417 0.857 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 7.290 1.812 -0.068 0.811 1.000 1.000 CB 1.165 12 residues pruned to eliminate duplicates Z: 7 8.922 1.716 0.624 0.826 0.833 0.833 CA 1.182 7 residues pruned to eliminate duplicates Z: 10 6.076 1.764 0.365 0.560 0.778 0.667 CA 1.021 10 residues pruned to eliminate duplicates Z: 13 16.278 1.973 1.003 0.559 0.833 0.500 CA 1.348 13 residues pruned to eliminate duplicates Z: 72 33.910 2.083 0.647 0.403 0.915 0.535 CA 1.419 72 residues pruned to eliminate duplicates Z: 15 12.472 1.886 0.750 0.385 0.786 0.643 CA 1.452 15 residues pruned to eliminate duplicates Z: 28 18.738 1.968 0.562 0.437 0.889 0.593 CA 1.409 28 residues pruned to eliminate duplicates Z: 38 27.515 2.170 0.531 0.497 0.865 0.595 CA 1.579 38 residues pruned to eliminate duplicates Z: 10 6.230 1.715 -0.165 0.733 0.889 0.778 CB 1.323 8 residues pruned to eliminate duplicates Z: 26 17.850 1.861 0.635 0.491 0.960 0.800 CB 1.233 26 residues pruned to eliminate duplicates Z: 18 14.165 1.891 1.001 0.452 0.765 0.647 CA 1.248 18 residues pruned to eliminate duplicates Z: 17 19.855 2.068 0.668 0.564 0.938 0.875 CA 1.443 17 residues pruned to eliminate duplicates Z: 51 33.367 2.035 0.718 0.537 0.920 0.600 CA 1.415 51 residues pruned to eliminate duplicates Z: 8 6.126 1.752 0.194 0.513 1.000 0.571 C 1.092 Z: 16 8.922 1.934 0.488 0.503 0.933 0.600 CB 0.855 8 residues pruned to eliminate duplicates Z: 68 27.672 1.898 0.568 0.412 0.896 0.597 CA 1.390 68 residues pruned to eliminate duplicates Z: 7 2.800 1.533 0.587 0.538 0.833 0.500 CB 0.543 Z: 14 6.078 1.896 0.269 0.335 0.615 0.462 CB 1.364 14 residues pruned to eliminate duplicates Z: 9 6.338 1.729 0.226 0.649 1.000 0.625 CB 0.920 9 residues pruned to eliminate duplicates Z: 8 10.525 2.091 0.240 0.469 1.000 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 18 15.258 1.901 0.683 0.424 0.882 0.588 CB 1.419 17 residues pruned to eliminate duplicates Z: 20 8.456 1.820 0.481 0.491 0.947 0.526 CB 0.766 20 residues pruned to eliminate duplicates Z: 11 6.024 1.780 0.545 0.519 0.800 0.600 CB 0.849 11 residues pruned to eliminate duplicates Z: 12 10.103 1.861 0.333 0.378 1.000 0.364 CB 1.399 12 residues pruned to eliminate duplicates Z: 8 4.414 1.856 0.020 0.398 0.714 0.571 CB 1.374 Z: 8 5.071 1.716 0.607 0.468 0.714 0.571 CB 1.005 Z: 12 4.702 1.694 0.244 0.551 0.818 0.545 CB 0.782 16 residues pruned to eliminate duplicates Z: 18 11.519 1.834 0.545 0.424 0.765 0.529 CA 1.396 20 residues pruned to eliminate duplicates Z: 24 10.510 1.834 0.570 0.510 0.913 0.565 CB 0.825 22 residues pruned to eliminate duplicates Z: 18 11.337 1.977 0.317 0.459 0.824 0.412 CB 1.337 18 residues pruned to eliminate duplicates Z: 7 5.505 1.662 0.156 0.630 0.833 0.833 CB 1.242 7 residues pruned to eliminate duplicates Z: 15 8.475 1.814 0.170 0.525 0.714 0.643 CB 1.459 Z: 16 18.134 1.973 0.903 0.533 0.933 0.667 CA 1.293 17 residues pruned to eliminate duplicates Z: 9 11.050 1.752 0.417 0.685 0.875 0.750 O 1.517 Z: 27 19.723 1.949 0.492 0.523 0.962 0.692 CA 1.353 27 residues pruned to eliminate duplicates Z: 10 11.281 1.870 0.558 0.579 1.000 0.667 CA 1.196 16 residues pruned to eliminate duplicates Z: 12 4.828 1.624 0.137 0.629 0.818 0.636 CB 0.854 Z: 10 8.767 1.922 0.566 0.424 0.778 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 9 4.577 1.581 0.069 0.528 0.750 0.500 N 1.241 Z: 20 21.677 2.122 0.691 0.510 0.842 0.526 CA 1.629 20 residues pruned to eliminate duplicates Z: 10 6.446 1.820 0.462 0.502 0.889 0.667 CB 0.906 10 residues pruned to eliminate duplicates Z: 62 32.776 1.993 0.706 0.471 0.902 0.557 CA 1.409 62 residues pruned to eliminate duplicates Z: 11 9.608 1.757 0.857 0.489 0.900 0.500 CA 1.047 11 residues pruned to eliminate duplicates Z: 14 11.425 1.865 0.710 0.546 0.846 0.308 CB 1.122 14 residues pruned to eliminate duplicates Z: 11 12.813 1.876 0.938 0.643 0.900 0.800 CB 1.083 11 residues pruned to eliminate duplicates Z: 20 14.621 2.008 0.325 0.473 0.947 0.526 CA 1.368 29 residues pruned to eliminate duplicates Z: 15 6.738 1.457 0.320 0.563 1.000 0.500 CB 0.881 Z: 9 8.096 1.697 0.503 0.579 1.000 0.500 CB 1.040 10 residues pruned to eliminate duplicates Z: 11 8.140 1.771 0.186 0.677 1.000 0.700 CB 1.041 12 residues pruned to eliminate duplicates Z: 28 22.627 1.914 0.780 0.515 0.963 0.741 CA 1.308 28 residues pruned to eliminate duplicates Z: 37 22.546 1.961 0.791 0.462 0.889 0.472 CB 1.252 37 residues pruned to eliminate duplicates Z: 7 11.035 1.912 0.582 0.855 0.833 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 9 3.227 1.340 0.006 0.481 0.875 0.625 CB 0.986 Z: 13 13.019 1.988 0.498 0.524 0.833 0.333 CB 1.479 13 residues pruned to eliminate duplicates Z: 7 10.478 1.625 0.941 0.568 1.000 0.667 CB 1.270 8 1.572 1.407 0.298 0.071 0.571 0.286 CA 0.996 ? Z: 26 14.258 1.955 0.375 0.440 0.880 0.640 CA 1.283 26 residues pruned to eliminate duplicates Z: 9 6.667 1.760 -0.035 0.475 1.000 0.750 CB 1.423 Z: 7 4.133 1.686 0.129 0.508 0.667 0.500 N 1.320 7 residues pruned to eliminate duplicates Z: 11 16.402 1.862 0.770 0.796 1.000 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 21 14.777 1.905 0.684 0.499 0.950 0.650 CA 1.086 21 residues pruned to eliminate duplicates Z: 6 10.564 1.791 0.763 0.512 1.000 0.600 C 1.479 5 residues pruned to eliminate duplicates Z: 14 9.316 1.947 0.408 0.516 0.769 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 13 16.256 1.929 0.857 0.679 0.917 0.667 CA 1.212 13 residues pruned to eliminate duplicates Z: 8 4.207 1.698 -0.257 0.700 0.857 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 43 25.600 2.058 0.704 0.474 0.881 0.548 CB 1.313 43 residues pruned to eliminate duplicates Z: 10 7.145 1.788 0.353 0.568 1.000 0.778 CB 0.922 Z: 8 6.469 1.602 0.302 0.532 1.000 0.714 CB 1.135 Z: 10 4.570 1.684 0.720 0.215 0.667 0.222 CB 1.103 10 residues pruned to eliminate duplicates Z: 23 17.691 2.032 0.819 0.549 0.818 0.545 CA 1.188 23 residues pruned to eliminate duplicates Z: 16 19.272 1.998 0.988 0.618 0.867 0.733 CB 1.293 18 residues pruned to eliminate duplicates Z: 7 8.510 1.986 -0.214 0.873 1.000 1.000 CB 1.621 8 residues pruned to eliminate duplicates Z: 14 18.628 1.859 1.050 0.608 0.846 0.769 CA 1.446 14 residues pruned to eliminate duplicates Z: 11 7.439 1.823 0.376 0.590 0.800 0.700 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 2.087 1.661 -0.089 0.380 0.667 0.333 CB 0.959 Z: 14 19.974 2.015 0.750 0.587 0.923 0.769 CB 1.566 14 residues pruned to eliminate duplicates Z: 9 3.611 1.506 0.509 0.487 0.750 0.625 CB 0.759 15 residues pruned to eliminate duplicates Z: 16 18.752 1.947 0.834 0.560 0.933 0.600 CA 1.370 16 residues pruned to eliminate duplicates Z: 22 13.685 1.919 0.408 0.462 0.905 0.619 CA 1.270 20 residues pruned to eliminate duplicates Z: 7 3.706 1.628 0.341 0.258 0.833 0.500 N 1.097 Z: 8 7.060 1.410 0.894 0.595 0.857 0.571 O 1.065 Z: 55 29.397 1.898 0.634 0.613 0.889 0.630 CB 1.304 46 residues pruned to eliminate duplicates Z: 12 3.989 1.588 0.507 0.371 0.636 0.364 CB 0.907 12 residues pruned to eliminate duplicates Z: 7 6.683 1.763 0.447 0.540 0.833 0.667 CB 1.234 5 residues pruned to eliminate duplicates Z: 13 10.103 1.945 0.439 0.480 0.750 0.583 CA 1.418 13 residues pruned to eliminate duplicates Z: 14 12.719 1.905 0.812 0.441 0.846 0.615 CA 1.283 14 residues pruned to eliminate duplicates Z: 11 2.371 1.431 -0.160 0.323 0.800 0.600 N 0.948 11 residues pruned to eliminate duplicates Z: 6 3.730 1.753 -0.169 0.524 1.000 0.400 C 1.119 Z: 9 11.225 1.873 1.099 0.583 0.875 0.625 CA 1.066 9 residues pruned to eliminate duplicates 9 0.761 1.177 0.819 0.234 0.625 0.250 CB 0.274 ? Z: 47 25.406 2.033 0.535 0.457 0.870 0.565 CB 1.443 47 residues pruned to eliminate duplicates Z: 17 19.631 2.029 0.832 0.590 0.938 0.688 CA 1.292 17 residues pruned to eliminate duplicates Z: 38 17.662 1.938 0.652 0.485 0.892 0.486 CB 1.032 38 residues pruned to eliminate duplicates Z: 12 6.597 1.714 0.081 0.347 0.818 0.727 CB 1.548 12 residues pruned to eliminate duplicates Z: 9 10.235 1.734 0.708 0.468 0.875 0.500 C 1.442 9 residues pruned to eliminate duplicates Z: 6 4.713 1.682 0.217 0.416 1.000 0.600 CB 1.124 Z: 19 15.584 1.820 0.710 0.446 1.000 0.722 CB 1.247 19 residues pruned to eliminate duplicates Z: 6 11.950 2.124 0.533 0.822 1.000 0.800 CA 1.241 6 residues pruned to eliminate duplicates 6 1.814 1.556 0.151 0.350 0.800 0.600 CB 0.666 ? Z: 8 7.460 1.859 -0.171 0.676 1.000 0.571 CB 1.556 7 residues pruned to eliminate duplicates Z: 15 7.688 1.547 0.608 0.493 0.714 0.571 CA 1.164 6 residues pruned to eliminate duplicates Z: 6 2.258 1.327 0.288 0.624 0.800 0.800 CB 0.658 Z: 18 11.170 1.920 0.553 0.388 0.765 0.353 CB 1.339 18 residues pruned to eliminate duplicates Z: 6 2.858 1.557 0.124 0.448 0.600 0.400 CA 1.284 Z: 18 11.997 1.851 0.627 0.354 0.765 0.647 CA 1.478 18 residues pruned to eliminate duplicates Z: 8 3.659 1.471 0.573 0.354 0.857 0.286 CB 0.816 7 residues pruned to eliminate duplicates Z: 10 6.772 1.707 0.541 0.388 0.889 0.778 CA 1.087 10 residues pruned to eliminate duplicates Z: 10 4.628 1.247 0.533 0.429 0.889 0.556 CB 0.977 Z: 22 9.575 1.740 0.734 0.378 0.905 0.476 CB 0.872 22 residues pruned to eliminate duplicates Z: 8 5.073 1.775 0.541 0.526 0.857 0.571 CB 0.797 Z: 24 17.203 1.927 0.674 0.419 0.870 0.696 CB 1.392 39 residues pruned to eliminate duplicates Z: 49 25.380 2.062 0.496 0.406 0.875 0.542 CB 1.499 49 residues pruned to eliminate duplicates Z: 7 5.824 1.705 0.253 0.497 0.833 0.500 CA 1.339 7 residues pruned to eliminate duplicates Z: 6 3.019 1.407 0.303 0.544 0.600 0.400 N 1.175 Z: 19 9.096 1.590 0.529 0.461 0.944 0.611 CA 0.972 18 residues pruned to eliminate duplicates Z: 17 9.508 1.614 0.795 0.349 0.938 0.438 CB 1.032 17 residues pruned to eliminate duplicates Z: 16 9.398 1.729 0.786 0.408 0.867 0.667 CB 0.998 16 residues pruned to eliminate duplicates Z: 7 4.734 1.766 -0.065 0.604 0.833 0.833 C 1.272 7 residues pruned to eliminate duplicates Z: 9 9.495 1.786 0.096 0.756 1.000 0.875 C 1.365 8 residues pruned to eliminate duplicates Z: 7 2.259 1.688 0.355 0.245 0.667 0.667 CB 0.811 Z: 6 8.037 1.608 0.833 0.583 1.000 0.800 N 1.127 6 residues pruned to eliminate duplicates Z: 53 35.249 2.035 0.755 0.548 0.923 0.673 CB 1.415 53 residues pruned to eliminate duplicates Z: 14 9.613 1.609 0.778 0.438 0.846 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 52 39.378 2.184 0.685 0.524 0.902 0.627 CA 1.622 52 residues pruned to eliminate duplicates Z: 9 11.845 2.020 0.640 0.699 1.000 0.875 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 4.247 1.536 0.037 0.509 1.000 0.714 CB 0.999 8 residues pruned to eliminate duplicates Z: 13 10.467 1.851 0.459 0.397 0.917 0.500 CA 1.360 13 residues pruned to eliminate duplicates 6 1.883 1.447 0.202 0.345 0.800 0.600 N 0.717 ? Z: 6 8.918 1.865 0.310 0.615 1.000 0.800 CB 1.465 Z: 18 19.986 1.946 0.734 0.591 0.824 0.647 CB 1.599 16 residues pruned to eliminate duplicates Z: 7 9.134 1.979 0.436 0.556 1.000 0.667 CA 1.243 7 residues pruned to eliminate duplicates Z: 10 5.193 1.606 0.761 0.357 0.667 0.333 CB 1.071 10 residues pruned to eliminate duplicates Z: 6 3.785 1.849 0.285 0.242 1.000 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 10 3.332 1.473 0.293 0.285 0.778 0.333 CB 0.955 10 residues pruned to eliminate duplicates Z: 18 17.945 2.075 0.478 0.474 0.941 0.529 CA 1.548 18 residues pruned to eliminate duplicates Z: 7 2.425 1.428 -0.073 0.722 0.833 0.833 CB 0.735 6 residues pruned to eliminate duplicates Z: 20 6.759 1.700 0.557 0.439 0.789 0.632 CB 0.790 18 residues pruned to eliminate duplicates Z: 12 4.834 1.735 0.457 0.308 0.818 0.545 CA 0.872 12 residues pruned to eliminate duplicates Z: 6 5.786 1.758 0.313 0.467 0.800 0.600 CB 1.450 5 residues pruned to eliminate duplicates Z: 13 11.362 2.002 0.599 0.322 0.917 0.583 CA 1.360 13 residues pruned to eliminate duplicates Z: 14 8.388 1.852 0.438 0.324 0.769 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 6.921 1.669 0.267 0.839 1.000 1.000 C 1.092 6 residues pruned to eliminate duplicates Z: 8 8.587 1.893 0.559 0.786 1.000 1.000 CA 0.855 8 residues pruned to eliminate duplicates Z: 6 6.333 1.566 0.953 0.838 0.600 0.400 CB 1.154 6 residues pruned to eliminate duplicates Z: 61 31.051 1.970 0.615 0.499 0.917 0.600 CB 1.375 61 residues pruned to eliminate duplicates Z: 8 6.218 1.843 0.678 0.145 1.000 0.429 CA 1.178 8 residues pruned to eliminate duplicates Z: 13 8.533 1.834 0.155 0.475 0.917 0.667 CB 1.301 13 residues pruned to eliminate duplicates Z: 24 25.037 2.065 0.694 0.526 1.000 0.565 CA 1.454 23 residues pruned to eliminate duplicates Z: 6 6.677 1.501 0.435 0.762 1.000 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 9 2.693 1.469 -0.097 0.276 1.000 0.625 CA 0.925 Z: 7 4.382 1.718 0.425 0.470 0.667 0.667 CA 1.130 6 1.545 1.224 0.375 0.388 0.800 0.600 C 0.578 ? Z: 20 15.885 1.930 0.526 0.575 0.895 0.579 CA 1.286 20 residues pruned to eliminate duplicates Z: 14 10.935 1.658 0.627 0.530 1.000 0.538 CA 1.091 20 residues pruned to eliminate duplicates 6 1.426 1.431 -0.146 0.255 0.800 0.600 C 0.864 ? Z: 7 6.678 1.828 0.631 0.551 0.833 0.500 CB 1.044 8 residues pruned to eliminate duplicates Z: 52 31.578 1.994 0.641 0.494 0.961 0.667 CA 1.415 52 residues pruned to eliminate duplicates Z: 30 18.786 1.932 0.399 0.472 0.931 0.586 CB 1.426 30 residues pruned to eliminate duplicates Z: 7 5.584 1.783 0.356 0.459 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates Z: 18 11.233 1.936 0.366 0.467 0.765 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 6 10.631 1.846 0.485 0.715 1.000 0.800 CB 1.427 6 residues pruned to eliminate duplicates Z: 66 41.187 2.159 0.669 0.495 0.923 0.585 CA 1.544 66 residues pruned to eliminate duplicates Z: 12 3.630 1.691 0.135 0.222 0.818 0.455 CB 0.965 12 residues pruned to eliminate duplicates Z: 14 10.625 1.703 0.366 0.607 1.000 0.615 CA 1.144 9 residues pruned to eliminate duplicates Z: 15 12.451 1.742 0.445 0.546 0.929 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 10 11.903 1.892 1.153 0.600 0.778 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 11 8.829 1.621 0.386 0.492 1.000 0.700 CA 1.252 11 residues pruned to eliminate duplicates Z: 8 3.695 1.641 0.393 0.656 0.857 0.714 CB 0.617 8 residues pruned to eliminate duplicates Z: 7 3.396 1.534 -0.062 0.451 0.833 0.500 C 1.216 Z: 32 18.805 2.008 0.471 0.442 0.774 0.548 CA 1.568 32 residues pruned to eliminate duplicates Z: 81 40.267 2.150 0.653 0.476 0.900 0.650 CA 1.443 81 residues pruned to eliminate duplicates 7 1.730 1.387 0.530 0.302 0.667 0.333 CA 0.622 ? Z: 25 21.052 1.984 0.638 0.510 0.917 0.583 CA 1.429 25 residues pruned to eliminate duplicates Z: 15 8.843 1.612 0.542 0.413 0.786 0.500 O 1.325 11 residues pruned to eliminate duplicates Z: 8 9.490 1.787 0.625 0.709 0.857 0.857 N 1.191 Z: 43 29.542 1.971 0.717 0.528 0.857 0.500 CB 1.529 43 residues pruned to eliminate duplicates Z: 28 20.362 1.883 0.637 0.458 0.963 0.667 CB 1.377 28 residues pruned to eliminate duplicates Z: 7 9.735 1.855 0.266 0.808 1.000 0.667 C 1.293 Z: 6 11.712 1.987 0.582 0.804 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 6 3.242 1.516 0.323 0.491 1.000 0.800 CB 0.729 Z: 87 44.737 2.144 0.659 0.510 0.930 0.651 CA 1.444 87 residues pruned to eliminate duplicates Z: 11 4.665 1.573 -0.013 0.385 0.900 0.400 CB 1.192 Z: 37 22.154 1.961 0.671 0.449 0.917 0.639 CB 1.295 37 residues pruned to eliminate duplicates Z: 13 11.219 1.696 0.734 0.549 0.833 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 5.844 1.619 0.345 0.449 0.889 0.556 N 1.061 10 residues pruned to eliminate duplicates Z: 13 9.164 1.639 0.527 0.535 0.917 0.583 CA 1.114 13 residues pruned to eliminate duplicates Z: 27 17.450 1.961 0.335 0.538 0.885 0.577 CB 1.423 27 residues pruned to eliminate duplicates Z: 8 6.504 1.700 0.770 0.477 0.857 0.857 CB 0.976 Z: 18 12.278 1.897 0.535 0.539 0.882 0.529 CA 1.116 18 residues pruned to eliminate duplicates Z: 10 4.851 1.910 0.597 0.214 0.667 0.333 CA 1.114 10 residues pruned to eliminate duplicates Z: 20 17.265 1.896 0.874 0.419 0.895 0.474 CA 1.357 20 residues pruned to eliminate duplicates 6 1.780 1.416 0.247 0.261 0.600 0.400 C 0.987 ? Z: 7 2.199 1.207 0.333 0.353 1.000 0.667 O 0.654 Z: 10 5.327 1.661 0.175 0.622 0.889 0.667 CA 0.913 6 residues pruned to eliminate duplicates Z: 14 9.018 1.635 0.773 0.515 0.769 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 7 5.981 1.146 0.637 0.813 1.000 0.500 CB 0.991 6 residues pruned to eliminate duplicates Z: 32 18.570 1.922 0.582 0.399 0.903 0.710 CA 1.352 32 residues pruned to eliminate duplicates Z: 59 32.854 2.125 0.574 0.419 0.931 0.569 CA 1.508 59 residues pruned to eliminate duplicates Z: 6 5.056 1.492 0.146 0.634 1.000 0.600 CB 1.166 Z: 15 19.112 1.928 0.517 0.654 1.000 0.643 CA 1.514 15 residues pruned to eliminate duplicates Z: 21 15.229 1.976 0.315 0.547 0.950 0.650 CA 1.318 21 residues pruned to eliminate duplicates Z: 14 9.083 1.905 0.309 0.365 0.846 0.615 CB 1.380 14 residues pruned to eliminate duplicates Z: 41 24.106 1.947 0.552 0.497 0.950 0.500 CB 1.332 41 residues pruned to eliminate duplicates Z: 9 9.638 1.684 0.457 0.639 1.000 0.500 CA 1.219 Z: 9 10.166 1.716 0.908 0.659 0.875 0.625 CB 1.082 Z: 6 7.165 1.765 0.427 0.799 1.000 1.000 CA 0.980 6 residues pruned to eliminate duplicates Z: 10 9.429 1.796 1.034 0.544 0.889 0.444 CB 0.927 10 residues pruned to eliminate duplicates Z: 25 25.901 2.141 0.640 0.520 0.958 0.625 CA 1.540 25 residues pruned to eliminate duplicates Z: 16 7.926 1.863 0.340 0.485 0.867 0.467 CB 0.961 16 residues pruned to eliminate duplicates Z: 7 3.343 1.422 0.287 0.514 1.000 0.500 N 0.736 Z: 53 24.241 1.962 0.643 0.453 0.846 0.519 CB 1.293 53 residues pruned to eliminate duplicates Z: 10 7.089 1.634 0.082 0.730 0.889 0.667 CB 1.222 11 residues pruned to eliminate duplicates 7 1.647 1.022 0.390 0.276 0.833 0.333 CB 0.732 ? Z: 7 2.661 1.462 0.114 0.595 1.000 0.667 CB 0.609 Z: 13 6.682 1.610 0.194 0.461 0.833 0.333 CB 1.253 13 residues pruned to eliminate duplicates Z: 16 17.759 1.997 0.544 0.540 0.867 0.667 CB 1.650 16 residues pruned to eliminate duplicates Z: 6 2.093 1.531 -0.279 0.623 1.000 0.800 CB 0.755 6 residues pruned to eliminate duplicates Z: 62 31.966 1.994 0.580 0.511 0.885 0.508 CB 1.452 62 residues pruned to eliminate duplicates Z: 8 8.481 1.481 0.819 0.717 1.000 0.857 CB 0.978 Z: 26 15.446 1.764 0.690 0.578 0.840 0.680 CB 1.145 26 residues pruned to eliminate duplicates Z: 9 5.814 1.707 0.133 0.508 0.750 0.625 C 1.406 5 residues pruned to eliminate duplicates Z: 10 2.642 1.362 0.004 0.385 0.778 0.444 C 0.936 Z: 7 3.331 1.408 0.159 0.411 0.833 0.833 CA 1.097 Z: 9 7.026 1.695 0.344 0.504 0.875 0.500 C 1.242 8 residues pruned to eliminate duplicates Z: 8 9.799 1.555 0.944 0.766 1.000 0.857 CB 0.968 Z: 24 26.732 2.072 0.829 0.564 0.913 0.739 CA 1.515 24 residues pruned to eliminate duplicates 6 1.790 1.390 0.260 0.276 0.800 0.400 CB 0.736 ? Z: 11 9.370 1.763 0.623 0.648 0.900 0.600 CB 1.003 19 residues pruned to eliminate duplicates Z: 24 17.947 1.861 0.629 0.620 0.870 0.565 CA 1.268 24 residues pruned to eliminate duplicates Z: 54 27.616 1.950 0.638 0.483 0.887 0.604 CA 1.364 54 residues pruned to eliminate duplicates Z: 7 5.734 1.796 0.054 0.463 0.833 0.167 C 1.541 7 residues pruned to eliminate duplicates Z: 9 20.819 2.078 0.961 0.705 1.000 0.750 CA 1.498 9 residues pruned to eliminate duplicates Z: 18 7.925 1.680 0.584 0.390 0.765 0.412 CB 1.061 17 residues pruned to eliminate duplicates 7 0.957 1.287 0.292 0.247 0.500 0.333 CB 0.629 ? Z: 16 10.361 1.766 0.570 0.346 0.733 0.400 CA 1.555 16 residues pruned to eliminate duplicates 8 1.825 1.319 0.331 0.245 0.857 0.286 CA 0.615 ? Z: 23 20.222 1.940 0.663 0.553 0.909 0.773 CA 1.396 23 residues pruned to eliminate duplicates Z: 6 7.462 1.585 0.831 0.768 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates Z: 9 4.078 1.487 0.492 0.346 0.875 0.500 CB 0.878 9 residues pruned to eliminate duplicates Z: 9 5.348 1.584 -0.136 0.681 0.875 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 17 4.039 1.475 0.573 0.453 0.812 0.375 CB 0.562 7 residues pruned to eliminate duplicates Z: 14 8.146 1.886 0.406 0.305 0.923 0.231 CB 1.146 14 residues pruned to eliminate duplicates Z: 45 29.111 2.010 0.645 0.499 0.932 0.636 CA 1.426 45 residues pruned to eliminate duplicates Z: 7 2.695 1.498 0.362 0.409 0.667 0.667 CB 0.890 7 1.370 1.429 -0.125 0.511 0.667 0.500 CB 0.664 ? Z: 28 20.060 1.910 0.644 0.556 0.889 0.593 CA 1.310 28 residues pruned to eliminate duplicates Z: 18 9.579 1.688 0.417 0.411 0.824 0.647 CA 1.295 18 residues pruned to eliminate duplicates Z: 21 9.631 1.880 0.363 0.406 0.750 0.400 CA 1.237 23 residues pruned to eliminate duplicates 11 1.453 1.398 0.037 0.172 0.500 0.400 CA 0.944 ? Z: 21 14.260 1.930 0.514 0.439 0.900 0.400 CA 1.292 21 residues pruned to eliminate duplicates Z: 8 7.659 1.703 0.613 0.478 1.000 0.857 CA 1.078 15 residues pruned to eliminate duplicates Z: 24 21.604 1.868 0.915 0.574 0.870 0.696 CA 1.348 24 residues pruned to eliminate duplicates Z: 7 8.903 1.888 0.867 0.810 0.833 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 9 2.855 1.398 0.284 0.393 0.750 0.625 CB 0.840 9 residues pruned to eliminate duplicates Z: 13 4.701 1.703 0.206 0.397 0.917 0.667 CB 0.804 13 residues pruned to eliminate duplicates Z: 14 15.432 1.860 0.729 0.487 0.923 0.769 CA 1.461 14 residues pruned to eliminate duplicates Z: 49 37.248 2.177 0.750 0.550 0.917 0.646 CA 1.466 49 residues pruned to eliminate duplicates Z: 11 15.328 1.828 0.952 0.633 0.900 0.900 CA 1.331 11 residues pruned to eliminate duplicates Z: 7 2.902 1.446 0.283 0.304 0.667 0.333 N 1.192 Z: 12 8.619 1.749 0.531 0.518 0.818 0.545 CB 1.165 12 residues pruned to eliminate duplicates Z: 18 16.578 1.860 0.676 0.550 0.941 0.529 CB 1.305 35 residues pruned to eliminate duplicates Z: 8 2.274 1.278 0.332 0.319 0.857 0.571 CB 0.720 Z: 18 11.051 1.800 0.559 0.379 0.824 0.353 CB 1.319 Z: 54 25.639 2.065 0.457 0.419 0.925 0.547 CA 1.378 54 residues pruned to eliminate duplicates Z: 7 2.996 1.495 0.635 0.271 0.667 0.500 CA 0.973 5 residues pruned to eliminate duplicates Z: 7 5.930 1.601 0.634 0.552 0.833 0.833 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 2.676 1.461 0.110 0.558 0.800 0.600 CB 0.871 6 0.981 1.227 0.306 0.304 0.600 0.400 CA 0.568 ? Z: 8 2.018 1.552 0.017 0.370 0.714 0.429 CB 0.778 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.740 1.810 0.636 0.660 0.889 0.667 CB 0.954 10 residues pruned to eliminate duplicates Z: 6 4.971 1.669 0.195 0.482 1.000 1.000 CA 1.135 6 residues pruned to eliminate duplicates Z: 10 8.039 1.778 0.482 0.555 0.889 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 14 5.910 1.695 0.373 0.376 0.923 0.385 CB 0.871 14 residues pruned to eliminate duplicates Z: 9 8.725 1.819 0.687 0.695 1.000 0.750 CB 0.841 9 residues pruned to eliminate duplicates Z: 6 4.710 1.498 0.352 0.456 1.000 0.800 CB 1.088 3 residues pruned to eliminate duplicates Z: 6 4.665 1.394 0.861 0.420 1.000 0.600 CA 0.874 Z: 6 5.639 1.588 1.007 0.343 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 8 2.972 1.228 0.293 0.438 0.857 0.429 CB 0.880 8 residues pruned to eliminate duplicates Z: 12 8.147 1.789 0.453 0.513 0.909 0.545 CB 1.026 11 residues pruned to eliminate duplicates 6 1.261 1.127 0.255 0.464 1.000 0.800 N 0.414 ? Z: 8 7.221 1.598 0.549 0.560 0.857 0.571 C 1.213 8 residues pruned to eliminate duplicates Z: 12 10.927 1.790 0.900 0.520 0.818 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 8 22.151 2.113 0.901 0.850 1.000 1.000 CA 1.543 10 residues pruned to eliminate duplicates Z: 6 4.809 1.523 0.754 0.339 1.000 1.000 CA 0.960 6 residues pruned to eliminate duplicates Z: 27 18.921 1.990 0.302 0.571 0.923 0.577 CA 1.449 27 residues pruned to eliminate duplicates Z: 21 16.289 1.982 0.630 0.573 0.800 0.650 CA 1.314 21 residues pruned to eliminate duplicates Z: 22 18.709 1.990 0.480 0.520 0.952 0.571 CA 1.426 22 residues pruned to eliminate duplicates Z: 23 17.736 1.906 0.430 0.465 0.955 0.636 CA 1.506 23 residues pruned to eliminate duplicates Z: 42 17.482 1.876 0.429 0.374 0.854 0.463 CB 1.365 42 residues pruned to eliminate duplicates Z: 23 13.597 1.950 0.320 0.463 0.864 0.545 CA 1.354 23 residues pruned to eliminate duplicates Z: 22 15.508 1.975 0.461 0.509 0.857 0.571 CA 1.356 22 residues pruned to eliminate duplicates Z: 23 17.252 1.943 0.518 0.514 0.909 0.409 CA 1.352 23 residues pruned to eliminate duplicates Z: 19 16.435 2.106 0.467 0.518 0.889 0.667 CA 1.386 19 residues pruned to eliminate duplicates Z: 19 18.876 2.077 0.560 0.550 0.944 0.667 CA 1.385 19 residues pruned to eliminate duplicates Z: 13 6.891 2.009 0.382 0.395 0.750 0.500 CA 1.068 13 residues pruned to eliminate duplicates Z: 12 10.162 2.126 0.452 0.443 0.818 0.455 CA 1.286 12 residues pruned to eliminate duplicates Z: 30 23.118 1.972 0.811 0.526 0.862 0.552 CA 1.360 30 residues pruned to eliminate duplicates Z: 19 17.827 2.086 0.499 0.594 0.889 0.611 CA 1.382 19 residues pruned to eliminate duplicates Z: 23 16.697 1.922 0.541 0.486 0.909 0.636 CA 1.341 23 residues pruned to eliminate duplicates Z: 24 18.339 1.906 0.720 0.442 0.870 0.609 CA 1.424 24 residues pruned to eliminate duplicates Z: 7 4.464 1.893 0.246 0.412 0.667 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 16 15.804 2.035 0.688 0.426 0.867 0.467 CA 1.480 16 residues pruned to eliminate duplicates Z: 16 12.914 2.034 0.443 0.389 0.867 0.400 CA 1.474 16 residues pruned to eliminate duplicates Z: 34 16.069 1.898 0.537 0.409 0.848 0.576 CB 1.244 34 residues pruned to eliminate duplicates Z: 18 8.910 1.790 0.560 0.297 0.765 0.353 CA 1.269 18 residues pruned to eliminate duplicates Z: 16 11.902 1.936 0.430 0.379 0.933 0.467 CB 1.352 16 residues pruned to eliminate duplicates Z: 24 14.760 1.852 0.496 0.390 0.913 0.522 CB 1.367 25 residues pruned to eliminate duplicates Z: 6 4.640 1.822 0.117 0.334 0.800 0.200 CB 1.529 6 residues pruned to eliminate duplicates Z: 16 9.548 1.799 0.546 0.283 0.867 0.333 CB 1.306 16 residues pruned to eliminate duplicates Z: 17 12.429 1.878 0.509 0.375 0.875 0.375 CA 1.432 17 residues pruned to eliminate duplicates Z: 21 10.782 1.753 0.344 0.396 0.900 0.350 CA 1.268 21 residues pruned to eliminate duplicates Z: 11 9.547 1.896 0.494 0.585 0.900 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 87 39.901 2.121 0.557 0.476 0.907 0.605 CA 1.471 87 residues pruned to eliminate duplicates Z: 12 11.655 1.845 0.782 0.546 0.909 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 11 11.128 1.902 0.734 0.560 0.900 0.700 CB 1.119 13 residues pruned to eliminate duplicates Z: 7 6.526 1.430 1.228 0.545 1.000 0.667 CB 0.800 7 residues pruned to eliminate duplicates Z: 38 31.380 2.108 0.686 0.532 0.892 0.703 CB 1.578 38 residues pruned to eliminate duplicates Z: 40 27.568 2.109 0.553 0.491 0.923 0.538 CA 1.472 40 residues pruned to eliminate duplicates Z: 86 46.621 2.159 0.688 0.504 0.929 0.588 CA 1.488 86 residues pruned to eliminate duplicates Z: 63 36.302 2.124 0.639 0.481 0.952 0.613 CA 1.418 63 residues pruned to eliminate duplicates Z: 58 40.373 2.198 0.705 0.521 0.930 0.649 CA 1.503 58 residues pruned to eliminate duplicates Z: 91 42.508 2.173 0.594 0.454 0.911 0.567 CA 1.489 91 residues pruned to eliminate duplicates Z: 79 37.579 2.134 0.604 0.451 0.885 0.590 CA 1.477 79 residues pruned to eliminate duplicates Z: 34 27.599 2.184 0.655 0.500 0.909 0.606 CA 1.462 34 residues pruned to eliminate duplicates Z: 83 40.395 2.119 0.687 0.474 0.902 0.573 CA 1.420 83 residues pruned to eliminate duplicates Z: 81 39.831 2.149 0.568 0.482 0.925 0.675 CA 1.455 81 residues pruned to eliminate duplicates Z: 63 40.417 2.181 0.684 0.527 0.903 0.597 CA 1.507 63 residues pruned to eliminate duplicates Z: 40 27.959 2.108 0.713 0.510 0.872 0.564 CB 1.408 40 residues pruned to eliminate duplicates Z: 70 37.167 2.118 0.576 0.483 0.913 0.551 CA 1.495 70 residues pruned to eliminate duplicates Z: 81 41.560 2.167 0.606 0.489 0.925 0.625 CA 1.460 81 residues pruned to eliminate duplicates Z: 70 34.677 2.173 0.618 0.461 0.855 0.594 CA 1.446 70 residues pruned to eliminate duplicates Z: 34 25.295 2.074 0.699 0.480 0.848 0.455 CA 1.502 34 residues pruned to eliminate duplicates Z: 97 44.123 2.177 0.597 0.468 0.927 0.615 CA 1.444 97 residues pruned to eliminate duplicates Z: 70 37.695 2.173 0.521 0.478 0.957 0.623 CA 1.468 70 residues pruned to eliminate duplicates Z: 55 41.382 2.190 0.689 0.518 0.944 0.667 CA 1.584 55 residues pruned to eliminate duplicates Z: 34 27.545 2.099 0.784 0.524 0.879 0.576 CB 1.423 34 residues pruned to eliminate duplicates Z: 53 41.148 2.208 0.739 0.531 0.904 0.673 CA 1.595 53 residues pruned to eliminate duplicates Z: 68 41.533 2.130 0.675 0.497 0.955 0.567 CA 1.493 68 residues pruned to eliminate duplicates Z: 86 39.827 2.140 0.592 0.471 0.882 0.647 CA 1.480 86 residues pruned to eliminate duplicates Z: 72 36.703 2.105 0.567 0.458 0.901 0.592 CA 1.529 72 residues pruned to eliminate duplicates Z: 35 24.252 2.129 0.644 0.469 0.882 0.500 CA 1.390 35 residues pruned to eliminate duplicates Z: 62 38.811 2.157 0.671 0.476 0.902 0.590 CA 1.567 62 residues pruned to eliminate duplicates Z: 39 31.913 2.218 0.511 0.503 0.895 0.658 CA 1.720 39 residues pruned to eliminate duplicates Z: 106 46.675 2.141 0.593 0.451 0.943 0.562 CA 1.490 106 residues pruned to eliminate duplicates Z: 88 39.832 2.129 0.622 0.465 0.908 0.655 CA 1.412 88 residues pruned to eliminate duplicates Z: 80 41.057 2.163 0.629 0.481 0.937 0.608 CA 1.426 80 residues pruned to eliminate duplicates Z: 44 37.539 2.217 0.584 0.563 0.953 0.628 CA 1.607 44 residues pruned to eliminate duplicates Z: 56 40.218 2.190 0.714 0.494 0.927 0.600 CA 1.568 56 residues pruned to eliminate duplicates Z: 76 40.035 2.143 0.629 0.479 0.933 0.560 CA 1.449 76 residues pruned to eliminate duplicates Z: 67 38.825 2.135 0.627 0.478 0.924 0.576 CA 1.522 67 residues pruned to eliminate duplicates Z: 55 41.791 2.188 0.647 0.563 0.963 0.685 CA 1.541 55 residues pruned to eliminate duplicates Z: 73 39.927 2.158 0.666 0.474 0.931 0.583 CA 1.445 73 residues pruned to eliminate duplicates Z: 77 40.542 2.147 0.578 0.466 0.947 0.632 CA 1.500 77 residues pruned to eliminate duplicates Z: 63 36.491 2.151 0.599 0.485 0.887 0.565 CA 1.542 63 residues pruned to eliminate duplicates Z: 52 41.950 2.211 0.791 0.521 0.922 0.667 CA 1.576 52 residues pruned to eliminate duplicates Z: 61 37.031 2.190 0.645 0.474 0.900 0.550 CA 1.514 61 residues pruned to eliminate duplicates Z: 72 39.554 2.127 0.639 0.486 0.930 0.704 CA 1.469 73 residues pruned to eliminate duplicates Z: 7 4.906 1.631 0.272 0.386 0.833 0.500 O 1.308 7 residues pruned to eliminate duplicates Z: 32 23.384 2.052 0.693 0.431 0.935 0.613 CA 1.388 32 residues pruned to eliminate duplicates Z: 58 39.651 2.190 0.658 0.511 0.930 0.596 CA 1.539 58 residues pruned to eliminate duplicates Z: 70 40.139 2.160 0.629 0.478 0.928 0.507 CA 1.514 70 residues pruned to eliminate duplicates Z: 79 42.133 2.165 0.682 0.500 0.897 0.654 CA 1.460 79 residues pruned to eliminate duplicates Z: 25 27.394 2.162 0.499 0.558 1.000 0.750 CA 1.630 25 residues pruned to eliminate duplicates Z: 48 30.004 2.138 0.584 0.480 0.936 0.681 CA 1.409 48 residues pruned to eliminate duplicates Z: 26 30.274 2.142 0.775 0.541 0.960 0.800 CA 1.593 26 residues pruned to eliminate duplicates Z: 87 45.485 2.166 0.710 0.476 0.919 0.628 CA 1.477 87 residues pruned to eliminate duplicates Z: 39 30.609 2.089 0.687 0.481 0.947 0.684 CA 1.517 39 residues pruned to eliminate duplicates Z: 25 27.305 2.165 0.718 0.565 0.917 0.792 CA 1.535 25 residues pruned to eliminate duplicates Z: 25 26.811 2.147 0.667 0.530 0.958 0.792 CA 1.549 25 residues pruned to eliminate duplicates Z: 62 41.671 2.205 0.685 0.519 0.902 0.639 CA 1.563 62 residues pruned to eliminate duplicates Z: 90 39.060 2.097 0.612 0.465 0.899 0.640 CA 1.413 90 residues pruned to eliminate duplicates Z: 75 36.408 2.083 0.553 0.452 0.946 0.649 CA 1.453 75 residues pruned to eliminate duplicates Z: 75 44.636 2.140 0.649 0.523 0.973 0.649 CA 1.478 75 residues pruned to eliminate duplicates Z: 61 41.476 2.192 0.732 0.511 0.900 0.633 CA 1.549 61 residues pruned to eliminate duplicates Z: 73 37.407 2.120 0.627 0.437 0.931 0.542 CA 1.466 73 residues pruned to eliminate duplicates Z: 77 43.552 2.183 0.727 0.484 0.908 0.579 CA 1.483 77 residues pruned to eliminate duplicates Z: 56 27.558 2.044 0.569 0.425 0.909 0.564 CA 1.378 56 residues pruned to eliminate duplicates Z: 55 28.079 2.017 0.625 0.453 0.907 0.648 CA 1.348 55 residues pruned to eliminate duplicates Z: 74 35.521 2.075 0.576 0.464 0.918 0.575 CA 1.437 74 residues pruned to eliminate duplicates Z: 66 32.596 2.092 0.557 0.475 0.938 0.600 CA 1.357 66 residues pruned to eliminate duplicates Z: 65 43.742 2.174 0.716 0.508 0.969 0.594 CA 1.500 65 residues pruned to eliminate duplicates Z: 36 17.868 2.013 0.523 0.317 0.857 0.400 CA 1.407 36 residues pruned to eliminate duplicates Z: 63 36.000 2.142 0.563 0.483 0.903 0.661 CA 1.538 63 residues pruned to eliminate duplicates Z: 62 36.313 2.171 0.637 0.501 0.885 0.656 CA 1.476 62 residues pruned to eliminate duplicates Z: 24 13.007 1.998 0.426 0.370 0.870 0.478 CA 1.259 24 residues pruned to eliminate duplicates Z: 84 41.258 2.137 0.627 0.480 0.916 0.675 CA 1.452 84 residues pruned to eliminate duplicates Z: 47 32.532 2.140 0.599 0.508 0.957 0.717 CA 1.453 47 residues pruned to eliminate duplicates Z: 67 32.953 2.031 0.632 0.434 0.909 0.636 CB 1.440 67 residues pruned to eliminate duplicates Z: 51 30.012 2.085 0.612 0.455 0.920 0.620 CA 1.438 51 residues pruned to eliminate duplicates Z: 45 22.412 2.109 0.483 0.388 0.864 0.500 CA 1.409 45 residues pruned to eliminate duplicates Z: 13 11.951 2.047 0.685 0.440 0.833 0.583 CA 1.277 13 residues pruned to eliminate duplicates Z: 12 11.944 2.018 0.666 0.523 0.909 0.818 CA 1.151 12 residues pruned to eliminate duplicates Z: 14 12.018 1.979 0.647 0.449 0.846 0.769 CA 1.273 14 residues pruned to eliminate duplicates Z: 39 22.725 2.120 0.530 0.399 0.868 0.474 CA 1.455 39 residues pruned to eliminate duplicates Z: 51 28.980 2.068 0.577 0.450 0.920 0.660 CA 1.438 51 residues pruned to eliminate duplicates Z: 41 23.500 2.153 0.468 0.386 0.900 0.525 CA 1.474 41 residues pruned to eliminate duplicates Z: 14 6.987 1.803 0.364 0.239 0.846 0.538 CA 1.260 14 residues pruned to eliminate duplicates Z: 25 21.857 2.186 0.632 0.469 0.833 0.542 CA 1.550 25 residues pruned to eliminate duplicates Z: 25 17.284 2.030 0.584 0.424 0.792 0.417 CB 1.500 25 residues pruned to eliminate duplicates Z: 23 22.908 2.203 0.681 0.501 0.864 0.545 CA 1.525 23 residues pruned to eliminate duplicates Z: 35 23.455 2.083 0.581 0.470 0.882 0.618 CA 1.428 35 residues pruned to eliminate duplicates Z: 24 18.448 2.202 0.463 0.438 0.826 0.565 CA 1.541 24 residues pruned to eliminate duplicates Z: 24 21.648 2.176 0.571 0.480 0.913 0.478 CA 1.476 24 residues pruned to eliminate duplicates Z: 25 18.499 2.174 0.399 0.431 0.875 0.458 CA 1.524 25 residues pruned to eliminate duplicates Z: 27 16.279 2.029 0.640 0.359 0.846 0.462 CA 1.320 27 residues pruned to eliminate duplicates Z: 44 26.328 2.111 0.618 0.361 0.930 0.465 CA 1.468 44 residues pruned to eliminate duplicates Z: 8 5.355 1.536 0.338 0.395 1.000 0.143 CB 1.100 8 residues pruned to eliminate duplicates Z: 28 21.707 2.078 0.593 0.448 0.926 0.481 CA 1.438 25 residues pruned to eliminate duplicates Z: 7 3.730 1.488 0.989 0.365 0.667 0.333 CB 0.893 7 residues pruned to eliminate duplicates Z: 25 24.280 2.191 0.684 0.454 0.917 0.375 CA 1.536 25 residues pruned to eliminate duplicates Z: 14 17.153 2.027 0.602 0.519 1.000 0.538 CA 1.438 16 residues pruned to eliminate duplicates Z: 6 4.724 1.865 0.212 0.267 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 36 27.185 2.148 0.755 0.420 0.914 0.600 CA 1.449 36 residues pruned to eliminate duplicates Z: 15 17.453 2.038 0.633 0.509 0.857 0.429 CB 1.620 15 residues pruned to eliminate duplicates Z: 17 13.213 1.861 0.672 0.383 0.938 0.500 CA 1.283 17 residues pruned to eliminate duplicates Z: 38 18.344 2.035 0.408 0.349 0.892 0.514 CA 1.391 38 residues pruned to eliminate duplicates Z: 14 15.267 2.012 0.563 0.472 1.000 0.692 CA 1.386 14 residues pruned to eliminate duplicates Z: 22 10.935 1.775 0.540 0.305 0.857 0.381 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 3.952 1.700 0.773 0.193 0.600 0.200 N 1.410 6 residues pruned to eliminate duplicates Z: 12 7.921 1.823 0.964 0.388 0.636 0.364 CA 1.181 16 residues pruned to eliminate duplicates Z: 7 8.406 1.576 0.959 0.422 1.000 0.667 C 1.206 7 residues pruned to eliminate duplicates Z: 18 18.480 2.047 0.633 0.521 0.941 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 29 15.472 1.899 0.555 0.377 0.821 0.500 CB 1.374 29 residues pruned to eliminate duplicates Z: 24 18.758 2.004 0.735 0.433 0.870 0.609 CB 1.386 24 residues pruned to eliminate duplicates Z: 50 26.246 2.064 0.513 0.404 0.898 0.510 CB 1.478 50 residues pruned to eliminate duplicates Z: 22 16.245 1.950 0.457 0.482 0.905 0.571 CB 1.404 22 residues pruned to eliminate duplicates Z: 39 28.140 2.061 0.708 0.477 0.868 0.658 CB 1.528 39 residues pruned to eliminate duplicates Z: 17 15.993 1.969 0.573 0.472 0.938 0.562 CA 1.416 17 residues pruned to eliminate duplicates Z: 37 20.911 2.052 0.384 0.374 0.833 0.472 CA 1.683 37 residues pruned to eliminate duplicates Z: 24 17.817 2.045 0.714 0.397 0.826 0.522 CB 1.430 24 residues pruned to eliminate duplicates Z: 37 22.664 2.057 0.524 0.424 0.861 0.472 CB 1.515 37 residues pruned to eliminate duplicates Z: 24 18.925 1.947 0.488 0.445 0.913 0.478 CA 1.578 24 residues pruned to eliminate duplicates Z: 37 23.860 2.075 0.606 0.403 0.861 0.500 CB 1.533 37 residues pruned to eliminate duplicates Z: 6 3.126 1.854 0.450 0.169 0.600 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 39 23.896 2.043 0.458 0.415 0.921 0.579 CB 1.544 39 residues pruned to eliminate duplicates Z: 50 28.318 2.048 0.577 0.411 0.898 0.551 CB 1.531 50 residues pruned to eliminate duplicates Z: 44 29.328 2.108 0.706 0.443 0.860 0.628 CB 1.534 44 residues pruned to eliminate duplicates Z: 37 25.703 2.051 0.543 0.457 0.861 0.556 CB 1.643 37 residues pruned to eliminate duplicates Z: 24 19.165 2.055 0.533 0.440 0.826 0.522 CA 1.632 24 residues pruned to eliminate duplicates Z: 22 16.434 2.061 0.499 0.323 0.857 0.524 CB 1.646 22 residues pruned to eliminate duplicates Z: 23 20.997 2.092 0.639 0.454 0.864 0.591 CB 1.585 23 residues pruned to eliminate duplicates Z: 24 14.039 2.043 0.496 0.326 0.783 0.609 CB 1.482 24 residues pruned to eliminate duplicates Z: 22 21.010 2.074 0.643 0.472 0.857 0.571 CB 1.615 22 residues pruned to eliminate duplicates Z: 31 17.892 1.933 0.467 0.419 0.900 0.667 CB 1.393 31 residues pruned to eliminate duplicates Z: 24 15.680 2.031 0.606 0.335 0.783 0.522 CB 1.535 24 residues pruned to eliminate duplicates Z: 23 20.229 2.075 0.534 0.457 0.864 0.591 CB 1.640 23 residues pruned to eliminate duplicates Z: 25 17.813 2.041 0.448 0.385 0.875 0.542 CB 1.589 25 residues pruned to eliminate duplicates Z: 17 18.561 2.040 0.641 0.451 0.938 0.562 CA 1.554 17 residues pruned to eliminate duplicates Z: 23 15.675 2.038 0.468 0.340 0.818 0.455 CB 1.626 23 residues pruned to eliminate duplicates Z: 23 19.957 2.078 0.593 0.440 0.864 0.636 CB 1.584 23 residues pruned to eliminate duplicates Z: 23 18.626 2.070 0.649 0.420 0.818 0.500 CB 1.546 23 residues pruned to eliminate duplicates Z: 23 18.664 2.091 0.585 0.415 0.818 0.636 CB 1.603 23 residues pruned to eliminate duplicates Z: 25 17.042 1.987 0.626 0.403 0.792 0.500 CB 1.505 25 residues pruned to eliminate duplicates Z: 8 9.474 1.921 0.535 0.316 1.000 0.286 CB 1.488 8 residues pruned to eliminate duplicates Z: 36 19.955 1.972 0.492 0.356 0.886 0.543 CB 1.512 36 residues pruned to eliminate duplicates Z: 11 6.286 1.756 0.277 0.310 0.900 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 7 7.863 1.899 0.515 0.370 0.833 0.500 CB 1.540 7 residues pruned to eliminate duplicates Z: 27 17.875 2.015 0.439 0.392 0.885 0.615 CB 1.533 27 residues pruned to eliminate duplicates Z: 8 2.651 1.657 0.038 0.401 0.714 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 11 6.651 1.748 0.367 0.294 0.900 0.600 CB 1.231 11 residues pruned to eliminate duplicates Z: 9 5.917 1.826 0.066 0.535 0.875 0.625 CA 1.186 9 residues pruned to eliminate duplicates Z: 34 17.414 1.966 0.408 0.381 0.848 0.636 CB 1.465 34 residues pruned to eliminate duplicates Z: 23 8.823 1.862 0.307 0.285 0.773 0.545 CB 1.274 23 residues pruned to eliminate duplicates Z: 17 9.842 1.836 0.317 0.365 0.875 0.625 CB 1.345 17 residues pruned to eliminate duplicates Z: 11 11.969 1.776 1.370 0.474 0.800 0.500 N 1.154 11 residues pruned to eliminate duplicates Z: 7 11.966 2.072 0.928 0.642 1.000 0.667 CA 1.070 7 residues pruned to eliminate duplicates Z: 9 6.201 1.705 1.039 0.462 0.750 0.375 CA 0.874 9 residues pruned to eliminate duplicates Z: 15 13.503 2.057 0.700 0.383 0.857 0.429 CA 1.363 15 residues pruned to eliminate duplicates Z: 12 13.620 2.002 0.527 0.522 0.909 0.545 CA 1.446 12 residues pruned to eliminate duplicates Z: 12 15.090 2.006 0.637 0.511 0.909 0.727 CA 1.507 12 residues pruned to eliminate duplicates Z: 11 14.187 2.072 0.626 0.446 0.900 0.500 N 1.565 11 residues pruned to eliminate duplicates Z: 27 14.223 1.875 0.554 0.392 0.808 0.500 CB 1.329 27 residues pruned to eliminate duplicates Z: 12 11.368 1.960 0.498 0.392 1.000 0.636 CA 1.308 12 residues pruned to eliminate duplicates Z: 19 11.634 1.795 0.454 0.498 0.889 0.500 CA 1.185 19 residues pruned to eliminate duplicates Z: 18 17.072 1.993 0.791 0.481 0.882 0.588 CA 1.340 18 residues pruned to eliminate duplicates Z: 37 21.623 1.951 0.561 0.496 0.917 0.500 CA 1.297 37 residues pruned to eliminate duplicates Z: 19 15.409 1.897 0.761 0.476 0.833 0.500 CA 1.336 19 residues pruned to eliminate duplicates Z: 25 11.431 1.870 0.406 0.378 0.833 0.458 CA 1.213 25 residues pruned to eliminate duplicates Z: 23 14.328 1.924 0.525 0.415 0.909 0.500 CA 1.252 23 residues pruned to eliminate duplicates Z: 25 15.866 1.938 0.667 0.361 0.875 0.458 CA 1.331 25 residues pruned to eliminate duplicates Z: 18 10.358 1.857 0.525 0.318 0.824 0.353 CA 1.316 18 residues pruned to eliminate duplicates Z: 15 5.422 1.695 0.185 0.331 0.857 0.500 CA 1.013 15 residues pruned to eliminate duplicates Z: 7 3.567 1.699 0.389 0.262 0.667 0.500 CA 1.214 7 residues pruned to eliminate duplicates Z: 29 15.990 1.873 0.593 0.448 0.857 0.464 CB 1.246 29 residues pruned to eliminate duplicates Z: 18 6.915 1.676 0.304 0.354 0.765 0.353 CB 1.176 18 residues pruned to eliminate duplicates Z: 13 4.959 1.637 0.446 0.328 0.833 0.417 CA 0.876 13 residues pruned to eliminate duplicates Z: 41 18.098 1.925 0.542 0.364 0.850 0.475 CA 1.313 41 residues pruned to eliminate duplicates Z: 21 12.976 1.918 0.415 0.509 0.900 0.600 CA 1.177 21 residues pruned to eliminate duplicates Z: 20 17.628 1.965 0.696 0.532 0.947 0.421 CB 1.241 20 residues pruned to eliminate duplicates Z: 15 15.904 1.990 0.725 0.590 0.929 0.714 CA 1.224 15 residues pruned to eliminate duplicates Z: 20 11.348 1.767 0.739 0.428 0.789 0.421 CB 1.157 20 residues pruned to eliminate duplicates Z: 22 11.632 1.852 0.511 0.422 0.857 0.476 CA 1.148 22 residues pruned to eliminate duplicates Z: 20 12.008 1.792 0.586 0.422 0.842 0.421 CB 1.249 20 residues pruned to eliminate duplicates Z: 24 12.364 1.883 0.527 0.414 0.870 0.435 CA 1.128 24 residues pruned to eliminate duplicates Z: 13 18.042 2.041 0.830 0.618 0.917 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 17 12.952 1.922 0.669 0.517 0.750 0.375 CB 1.323 17 residues pruned to eliminate duplicates Z: 14 14.611 2.040 0.836 0.511 0.846 0.538 CA 1.265 14 residues pruned to eliminate duplicates Z: 13 16.210 2.063 0.707 0.602 1.000 0.667 CA 1.206 13 residues pruned to eliminate duplicates Z: 32 14.201 1.917 0.430 0.368 0.839 0.548 CA 1.278 32 residues pruned to eliminate duplicates Z: 15 13.468 1.895 0.661 0.515 0.929 0.643 CA 1.214 15 residues pruned to eliminate duplicates Z: 22 14.990 1.919 0.602 0.457 0.952 0.571 CA 1.167 22 residues pruned to eliminate duplicates Z: 27 16.231 1.974 0.411 0.477 0.923 0.462 CA 1.268 27 residues pruned to eliminate duplicates 7 1.662 1.706 0.121 0.089 0.667 0.333 CB 0.903 ? Z: 29 14.477 1.993 0.446 0.380 0.821 0.464 CA 1.314 29 residues pruned to eliminate duplicates Z: 10 5.619 1.940 0.204 0.383 0.778 0.444 CA 1.168 10 residues pruned to eliminate duplicates Z: 11 8.454 2.023 0.393 0.293 0.900 0.500 CA 1.329 11 residues pruned to eliminate duplicates Z: 11 10.049 2.065 0.416 0.337 0.900 0.400 CB 1.442 11 residues pruned to eliminate duplicates Z: 14 12.044 2.070 0.446 0.366 1.000 0.385 CA 1.288 14 residues pruned to eliminate duplicates Z: 20 6.178 1.815 0.321 0.201 0.789 0.421 CB 1.068 20 residues pruned to eliminate duplicates Z: 15 7.421 1.827 0.249 0.347 0.786 0.357 CA 1.306 15 residues pruned to eliminate duplicates Z: 66 29.751 2.001 0.571 0.505 0.862 0.585 CA 1.356 66 residues pruned to eliminate duplicates Z: 15 9.199 1.995 0.518 0.437 0.643 0.429 CA 1.347 15 residues pruned to eliminate duplicates Z: 13 10.828 2.094 0.445 0.517 0.833 0.583 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 6.702 2.189 0.126 0.413 1.000 0.400 CA 1.332 6 residues pruned to eliminate duplicates Z: 15 6.717 1.700 0.713 0.324 0.714 0.357 CB 1.047 15 residues pruned to eliminate duplicates Z: 25 14.627 1.849 0.789 0.448 0.750 0.500 CA 1.270 25 residues pruned to eliminate duplicates Z: 80 35.469 2.028 0.605 0.469 0.911 0.646 CA 1.387 80 residues pruned to eliminate duplicates Z: 62 32.908 2.013 0.699 0.501 0.852 0.623 CA 1.444 62 residues pruned to eliminate duplicates Z: 54 31.505 1.977 0.791 0.522 0.906 0.566 CA 1.321 54 residues pruned to eliminate duplicates Z: 12 16.943 2.054 0.789 0.632 0.909 0.545 CA 1.351 12 residues pruned to eliminate duplicates Z: 96 36.732 1.985 0.679 0.440 0.874 0.537 CB 1.377 96 residues pruned to eliminate duplicates Z: 67 33.492 2.004 0.639 0.494 0.924 0.576 CB 1.365 67 residues pruned to eliminate duplicates Z: 38 25.517 2.046 0.630 0.543 0.892 0.568 CB 1.353 38 residues pruned to eliminate duplicates Z: 55 33.500 2.021 0.678 0.528 0.944 0.611 CA 1.384 55 residues pruned to eliminate duplicates Z: 54 33.841 2.011 0.787 0.532 0.906 0.547 CB 1.384 54 residues pruned to eliminate duplicates Z: 60 33.546 2.020 0.716 0.490 0.915 0.593 CB 1.390 60 residues pruned to eliminate duplicates Z: 58 32.524 1.984 0.695 0.511 0.895 0.596 CA 1.416 58 residues pruned to eliminate duplicates Z: 59 32.079 2.021 0.643 0.512 0.897 0.603 CA 1.398 59 residues pruned to eliminate duplicates Z: 61 29.859 2.005 0.618 0.459 0.917 0.567 CB 1.351 61 residues pruned to eliminate duplicates Z: 61 32.541 2.023 0.719 0.509 0.883 0.617 CA 1.355 61 residues pruned to eliminate duplicates Z: 30 26.105 1.946 0.871 0.516 0.966 0.517 CA 1.357 30 residues pruned to eliminate duplicates Z: 33 22.155 1.973 0.631 0.542 0.938 0.594 CB 1.247 33 residues pruned to eliminate duplicates Z: 52 35.864 2.061 0.767 0.544 0.922 0.627 CB 1.434 52 residues pruned to eliminate duplicates Z: 40 28.389 2.013 0.619 0.489 0.949 0.641 CA 1.487 40 residues pruned to eliminate duplicates Z: 41 26.613 1.977 0.635 0.474 0.925 0.575 CB 1.445 41 residues pruned to eliminate duplicates Z: 59 33.659 2.043 0.713 0.508 0.879 0.655 CA 1.424 59 residues pruned to eliminate duplicates Z: 29 25.905 1.986 0.803 0.538 0.964 0.536 CB 1.365 29 residues pruned to eliminate duplicates Z: 64 38.040 2.060 0.728 0.518 0.937 0.587 CA 1.412 64 residues pruned to eliminate duplicates Z: 45 22.354 1.896 0.591 0.438 0.932 0.614 CB 1.279 45 residues pruned to eliminate duplicates Z: 62 29.647 1.988 0.569 0.456 0.902 0.623 CA 1.412 62 residues pruned to eliminate duplicates Z: 61 33.277 2.022 0.686 0.502 0.917 0.583 CB 1.371 61 residues pruned to eliminate duplicates Z: 10 3.776 1.480 0.523 0.211 0.778 0.444 CA 1.010 Z: 27 19.347 1.936 0.585 0.510 0.885 0.462 CA 1.384 27 residues pruned to eliminate duplicates Z: 97 38.064 1.997 0.635 0.450 0.896 0.510 CA 1.397 97 residues pruned to eliminate duplicates Z: 52 33.985 2.033 0.745 0.531 0.922 0.588 CB 1.412 52 residues pruned to eliminate duplicates Z: 27 26.815 1.966 0.819 0.595 0.962 0.615 CA 1.397 27 residues pruned to eliminate duplicates Z: 65 32.626 1.967 0.668 0.505 0.906 0.531 CA 1.365 65 residues pruned to eliminate duplicates Z: 40 29.659 2.024 0.714 0.519 0.974 0.590 CB 1.379 40 residues pruned to eliminate duplicates Z: 25 27.664 2.049 0.797 0.570 0.958 0.833 CA 1.495 25 residues pruned to eliminate duplicates Z: 56 32.872 2.043 0.634 0.465 0.927 0.636 CA 1.485 56 residues pruned to eliminate duplicates Z: 36 24.995 2.011 0.659 0.476 0.943 0.743 CA 1.376 36 residues pruned to eliminate duplicates Z: 52 26.826 1.954 0.620 0.462 0.961 0.608 CA 1.283 52 residues pruned to eliminate duplicates Z: 38 24.972 1.984 0.605 0.506 0.946 0.676 CA 1.355 38 residues pruned to eliminate duplicates Z: 26 25.370 2.055 0.649 0.542 0.960 0.680 CA 1.498 26 residues pruned to eliminate duplicates Z: 25 20.900 2.039 0.559 0.544 0.917 0.708 CA 1.402 25 residues pruned to eliminate duplicates Z: 25 23.297 2.019 0.671 0.563 0.958 0.750 CA 1.383 25 residues pruned to eliminate duplicates Z: 38 18.185 1.852 0.646 0.384 0.865 0.622 CA 1.283 38 residues pruned to eliminate duplicates Z: 25 23.365 2.047 0.523 0.566 1.000 0.792 CA 1.435 25 residues pruned to eliminate duplicates Z: 40 26.883 2.006 0.717 0.528 0.897 0.615 CB 1.355 40 residues pruned to eliminate duplicates Z: 25 25.656 2.044 0.702 0.592 0.917 0.792 CA 1.503 25 residues pruned to eliminate duplicates Z: 24 25.314 2.077 0.651 0.604 0.957 0.870 CA 1.457 24 residues pruned to eliminate duplicates Z: 26 26.626 2.038 0.741 0.574 1.000 0.720 CA 1.397 26 residues pruned to eliminate duplicates Z: 27 23.145 2.009 0.710 0.530 0.923 0.615 CA 1.390 27 residues pruned to eliminate duplicates Z: 60 34.157 2.023 0.722 0.528 0.898 0.644 CB 1.383 60 residues pruned to eliminate duplicates Z: 24 22.496 2.061 0.470 0.593 0.957 0.652 CA 1.481 24 residues pruned to eliminate duplicates Z: 12 6.735 1.868 0.476 0.333 0.818 0.364 CB 1.082 12 residues pruned to eliminate duplicates Z: 29 22.159 2.033 0.559 0.516 0.929 0.607 CA 1.400 29 residues pruned to eliminate duplicates Z: 59 30.186 2.004 0.548 0.462 0.914 0.603 CA 1.453 59 residues pruned to eliminate duplicates Z: 51 28.701 2.007 0.583 0.508 0.900 0.700 CA 1.407 51 residues pruned to eliminate duplicates Z: 13 10.063 1.866 0.389 0.481 0.917 0.500 CB 1.246 13 residues pruned to eliminate duplicates Z: 15 8.614 1.921 0.261 0.355 0.857 0.429 CB 1.297 15 residues pruned to eliminate duplicates Z: 10 7.316 1.992 0.180 0.272 0.889 0.444 CA 1.512 10 residues pruned to eliminate duplicates Z: 34 27.397 2.075 0.594 0.529 0.970 0.788 CA 1.446 34 residues pruned to eliminate duplicates Z: 12 7.641 1.959 0.139 0.329 0.909 0.545 CA 1.370 12 residues pruned to eliminate duplicates Z: 46 30.407 2.077 0.532 0.518 0.956 0.711 CA 1.464 46 residues pruned to eliminate duplicates Z: 56 31.890 2.057 0.577 0.458 0.945 0.600 CA 1.463 56 residues pruned to eliminate duplicates Z: 22 13.919 2.029 0.441 0.421 0.810 0.571 CA 1.394 22 residues pruned to eliminate duplicates Z: 62 33.573 2.001 0.601 0.521 0.934 0.689 CA 1.407 62 residues pruned to eliminate duplicates Z: 12 11.990 1.992 0.393 0.535 0.909 0.818 CA 1.385 12 residues pruned to eliminate duplicates Z: 13 10.580 1.829 0.551 0.486 0.917 0.750 CA 1.191 13 residues pruned to eliminate duplicates Z: 16 11.380 1.974 0.407 0.403 0.867 0.733 CA 1.352 16 residues pruned to eliminate duplicates Z: 21 17.153 2.094 0.583 0.382 0.850 0.600 CA 1.544 21 residues pruned to eliminate duplicates Z: 19 18.533 2.138 0.610 0.423 0.889 0.667 CA 1.546 19 residues pruned to eliminate duplicates Z: 18 17.647 2.116 0.861 0.402 0.824 0.706 CA 1.464 18 residues pruned to eliminate duplicates Z: 43 22.856 1.997 0.549 0.370 0.929 0.548 CB 1.412 43 residues pruned to eliminate duplicates Z: 56 33.191 2.068 0.621 0.471 0.909 0.636 CA 1.513 56 residues pruned to eliminate duplicates Z: 100 38.649 2.063 0.456 0.447 0.919 0.636 CA 1.485 114 residues pruned to eliminate duplicates Z: 7 7.115 1.709 0.768 0.386 0.833 0.000 CA 1.303 7 residues pruned to eliminate duplicates Z: 21 20.113 2.089 0.750 0.415 0.900 0.750 CA 1.494 21 residues pruned to eliminate duplicates Z: 57 33.336 2.043 0.634 0.496 0.929 0.696 CA 1.443 57 residues pruned to eliminate duplicates Z: 10 10.479 2.073 0.697 0.412 0.778 0.444 CA 1.399 10 residues pruned to eliminate duplicates Z: 23 12.416 1.907 0.562 0.384 0.864 0.682 CA 1.165 23 residues pruned to eliminate duplicates Z: 14 14.067 2.089 0.661 0.351 0.923 0.615 CA 1.431 14 residues pruned to eliminate duplicates Z: 57 31.936 2.035 0.598 0.479 0.946 0.679 CA 1.417 57 residues pruned to eliminate duplicates Z: 16 14.054 2.056 0.903 0.286 0.867 0.533 CA 1.361 16 residues pruned to eliminate duplicates Z: 62 26.773 2.032 0.525 0.365 0.885 0.492 CA 1.444 62 residues pruned to eliminate duplicates Z: 29 22.596 2.078 0.550 0.438 0.964 0.536 CA 1.465 29 residues pruned to eliminate duplicates Z: 31 17.960 2.048 0.338 0.427 0.867 0.533 CB 1.489 31 residues pruned to eliminate duplicates Z: 31 19.410 2.027 0.594 0.398 0.900 0.667 CB 1.358 31 residues pruned to eliminate duplicates Z: 38 21.791 1.974 0.551 0.416 0.919 0.730 CA 1.390 38 residues pruned to eliminate duplicates Z: 9 5.685 1.823 0.157 0.397 0.875 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 23 13.799 2.003 0.624 0.336 0.909 0.591 CB 1.190 23 residues pruned to eliminate duplicates Z: 10 4.997 1.904 0.603 0.359 0.667 0.556 CB 0.953 10 residues pruned to eliminate duplicates Z: 67 33.183 2.039 0.634 0.467 0.894 0.667 CA 1.418 67 residues pruned to eliminate duplicates Z: 44 25.837 2.074 0.712 0.367 0.884 0.558 CA 1.449 44 residues pruned to eliminate duplicates Z: 31 19.392 1.992 0.502 0.421 0.900 0.533 CB 1.428 31 residues pruned to eliminate duplicates Z: 64 25.721 2.005 0.541 0.355 0.873 0.571 CB 1.406 64 residues pruned to eliminate duplicates Z: 20 15.510 2.167 0.335 0.438 0.842 0.579 CB 1.556 20 residues pruned to eliminate duplicates Z: 26 15.670 1.983 0.654 0.371 0.800 0.440 CB 1.371 26 residues pruned to eliminate duplicates Z: 21 16.317 2.084 0.619 0.406 0.850 0.450 CB 1.405 21 residues pruned to eliminate duplicates Z: 23 21.236 2.103 0.608 0.444 0.909 0.545 CB 1.561 23 residues pruned to eliminate duplicates Z: 22 21.644 2.148 0.662 0.491 0.810 0.524 CB 1.650 22 residues pruned to eliminate duplicates Z: 22 24.698 2.146 0.749 0.509 0.857 0.524 CB 1.661 22 residues pruned to eliminate duplicates Z: 24 18.636 2.022 0.731 0.438 0.870 0.391 CB 1.362 24 residues pruned to eliminate duplicates Z: 21 23.366 2.120 0.697 0.532 0.850 0.650 CA 1.655 21 residues pruned to eliminate duplicates Z: 22 21.055 2.114 0.607 0.488 0.857 0.619 CA 1.598 22 residues pruned to eliminate duplicates Z: 27 17.499 2.060 0.549 0.485 0.808 0.538 CB 1.352 27 residues pruned to eliminate duplicates Z: 22 22.023 2.168 0.784 0.456 0.810 0.571 CB 1.606 22 residues pruned to eliminate duplicates Z: 16 13.863 1.938 0.730 0.564 0.867 0.600 CB 1.158 16 residues pruned to eliminate duplicates Z: 41 29.196 1.989 0.752 0.561 0.900 0.525 CB 1.387 59 residues pruned to eliminate duplicates Z: 21 19.968 2.152 0.528 0.545 0.800 0.550 CB 1.625 21 residues pruned to eliminate duplicates Z: 21 17.798 2.132 0.539 0.550 0.750 0.600 CB 1.540 21 residues pruned to eliminate duplicates Z: 6 11.511 1.971 0.807 0.755 1.000 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 33 21.655 1.918 0.649 0.502 0.844 0.500 CA 1.432 33 residues pruned to eliminate duplicates Z: 10 12.283 1.974 0.536 0.533 0.889 0.556 CA 1.472 10 residues pruned to eliminate duplicates Z: 40 32.925 2.023 0.737 0.522 0.897 0.590 CA 1.635 40 residues pruned to eliminate duplicates Z: 29 27.689 2.038 0.643 0.646 0.857 0.607 CA 1.591 29 residues pruned to eliminate duplicates Z: 23 22.750 1.911 0.773 0.570 0.864 0.500 CA 1.549 23 residues pruned to eliminate duplicates Z: 15 17.703 1.973 0.651 0.636 0.857 0.714 CA 1.492 15 residues pruned to eliminate duplicates Z: 24 14.734 1.749 0.552 0.517 0.826 0.609 CB 1.347 24 residues pruned to eliminate duplicates Z: 21 24.188 1.985 0.731 0.649 0.900 0.550 CB 1.522 21 residues pruned to eliminate duplicates Z: 17 19.440 1.988 0.539 0.628 0.875 0.688 CA 1.610 17 residues pruned to eliminate duplicates Z: 13 20.221 2.071 0.807 0.694 0.833 0.667 CA 1.568 13 residues pruned to eliminate duplicates Z: 15 16.062 1.884 0.952 0.536 0.857 0.571 CA 1.314 15 residues pruned to eliminate duplicates Z: 33 36.143 2.088 0.839 0.642 0.875 0.625 CA 1.665 33 residues pruned to eliminate duplicates Z: 16 17.267 1.878 0.659 0.600 0.867 0.667 CB 1.501 16 residues pruned to eliminate duplicates Z: 17 10.713 1.929 0.525 0.407 0.750 0.438 CA 1.338 17 residues pruned to eliminate duplicates Z: 19 9.902 1.673 0.462 0.416 0.833 0.444 CB 1.250 19 residues pruned to eliminate duplicates Z: 10 9.165 1.925 0.467 0.401 0.889 0.222 CA 1.351 10 residues pruned to eliminate duplicates Z: 11 8.755 1.917 0.286 0.455 0.800 0.400 CB 1.470 11 residues pruned to eliminate duplicates Z: 27 11.082 1.648 0.405 0.332 0.885 0.423 CB 1.275 32 residues pruned to eliminate duplicates Z: 9 8.299 1.532 0.536 0.825 1.000 0.750 CA 0.941 Z: 7 9.581 1.916 0.540 0.823 1.000 0.667 CA 1.002 8 residues pruned to eliminate duplicates Z: 7 10.833 1.923 0.443 0.808 1.000 0.667 CA 1.218 7 residues pruned to eliminate duplicates Z: 8 8.902 1.755 0.593 0.812 1.000 0.571 CA 0.917 8 residues pruned to eliminate duplicates Z: 9 6.848 1.719 0.587 0.560 0.875 0.750 CA 0.957 9 residues pruned to eliminate duplicates Z: 16 12.787 1.987 0.398 0.447 0.867 0.467 CB 1.448 6 residues pruned to eliminate duplicates Z: 8 7.469 1.811 0.353 0.382 0.857 0.286 CA 1.523 8 residues pruned to eliminate duplicates Z: 18 12.705 1.863 0.467 0.453 0.882 0.529 CB 1.340 18 residues pruned to eliminate duplicates Z: 8 4.782 1.428 0.366 0.509 0.857 0.143 CA 1.071 8 residues pruned to eliminate duplicates Z: 18 16.022 1.901 0.615 0.427 0.941 0.529 CA 1.450 18 residues pruned to eliminate duplicates Z: 6 6.024 1.674 0.727 0.361 1.000 0.600 CA 1.082 6 residues pruned to eliminate duplicates Z: 20 15.331 1.888 0.643 0.455 0.947 0.579 CB 1.253 21 residues pruned to eliminate duplicates Z: 7 6.964 1.417 0.802 0.515 1.000 1.000 CA 1.097 7 residues pruned to eliminate duplicates Z: 36 17.770 1.918 0.560 0.369 0.886 0.371 CB 1.305 36 residues pruned to eliminate duplicates Z: 8 8.112 1.954 0.802 0.397 0.857 0.429 CA 1.132 8 residues pruned to eliminate duplicates Z: 8 7.994 1.842 1.097 0.305 0.714 0.429 CA 1.362 8 residues pruned to eliminate duplicates Z: 13 6.695 1.636 0.914 0.317 0.667 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 9 11.931 1.770 0.439 0.650 1.000 0.750 CA 1.441 9 residues pruned to eliminate duplicates Z: 16 14.588 1.760 0.561 0.615 0.933 0.800 CB 1.318 18 residues pruned to eliminate duplicates Z: 7 4.680 1.603 0.481 0.430 0.833 0.500 CB 1.039 7 residues pruned to eliminate duplicates Z: 12 6.606 1.566 0.637 0.440 0.727 0.545 CA 1.137 12 residues pruned to eliminate duplicates Z: 9 8.252 1.760 0.451 0.507 0.875 0.750 CB 1.296 9 residues pruned to eliminate duplicates 545 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 66 E: 16 F: 6 G: 63 H: 112 I: 71 J: 95 K: 75 L: 17 CC for partial structure against native data = 36.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.409, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.472, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4505 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 808 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 17.670 2.102 0.593 0.402 0.818 0.409 CB 1.524 B: 14 16.140 1.959 0.780 0.438 0.923 0.538 CA 1.483 C: 23 17.907 2.019 0.592 0.471 0.818 0.591 CB 1.495 D: 18 7.627 1.815 0.141 0.344 0.882 0.529 CB 1.201 13 residues pruned to eliminate duplicates E: 24 17.709 2.023 0.511 0.432 0.826 0.522 CB 1.568 24 residues pruned to eliminate duplicates F: 52 39.320 2.175 0.725 0.515 0.941 0.588 CA 1.537 G: 38 27.831 2.006 0.665 0.544 0.946 0.676 CA 1.387 H: 39 22.627 2.054 0.500 0.417 0.842 0.553 CB 1.543 25 residues pruned to eliminate duplicates I: 38 29.642 2.072 0.622 0.505 0.919 0.676 CA 1.570 26 residues pruned to eliminate duplicates J: 17 15.218 1.805 0.601 0.565 0.938 0.688 CB 1.319 K: 46 19.993 2.027 0.275 0.401 0.867 0.556 CB 1.476 46 residues pruned to eliminate duplicates L: 20 21.480 2.201 0.706 0.471 0.895 0.632 CB 1.510 23 residues pruned to eliminate duplicates M: 58 23.926 2.028 0.443 0.390 0.825 0.596 CB 1.475 48 residues pruned to eliminate duplicates N: 88 42.804 2.099 0.702 0.484 0.931 0.621 CA 1.403 64 residues pruned to eliminate duplicates O: 9 3.642 1.800 0.374 0.296 0.750 0.375 CB 0.872 7 residues pruned to eliminate duplicates P: 6 5.034 1.740 0.090 0.739 1.000 0.400 CA 0.958 Q: 49 34.327 2.102 0.720 0.492 0.979 0.729 CA 1.410 50 residues pruned to eliminate duplicates R: 27 23.239 1.862 0.724 0.571 0.923 0.500 CB 1.436 3 residues pruned to eliminate duplicates S: 33 18.578 1.976 0.424 0.422 0.906 0.656 CB 1.396 33 residues pruned to eliminate duplicates T: 20 19.054 1.862 0.663 0.634 0.842 0.579 CA 1.478 20 residues pruned to eliminate duplicates U: 9 12.937 1.985 0.796 0.618 0.875 0.625 CB 1.312 V: 51 29.007 2.045 0.644 0.459 0.940 0.700 CA 1.354 51 residues pruned to eliminate duplicates W: 20 8.601 1.820 0.315 0.391 0.789 0.421 CB 1.171 20 residues pruned to eliminate duplicates X: 7 13.675 1.842 1.146 0.738 1.000 0.833 CB 1.141 7 residues pruned to eliminate duplicates Y: 36 25.396 2.158 0.534 0.519 0.886 0.543 CA 1.436 36 residues pruned to eliminate duplicates Z: 94 35.804 1.998 0.502 0.458 0.914 0.602 CA 1.413 38 residues pruned to eliminate duplicates Z: 19 14.145 2.079 0.318 0.416 0.889 0.389 CB 1.494 Z: 6 8.144 1.687 0.782 0.540 1.000 0.600 CA 1.165 6 residues pruned to eliminate duplicates Z: 17 15.861 1.927 0.670 0.596 0.875 0.688 CB 1.284 10 residues pruned to eliminate duplicates Z: 9 14.471 2.071 0.734 0.713 0.875 0.750 CB 1.342 Z: 65 33.348 2.088 0.640 0.445 0.875 0.594 CA 1.471 65 residues pruned to eliminate duplicates Z: 10 9.089 1.955 0.472 0.468 0.889 0.556 CB 1.223 9 residues pruned to eliminate duplicates Z: 44 19.079 2.038 0.418 0.380 0.814 0.512 CB 1.406 44 residues pruned to eliminate duplicates Z: 17 14.441 1.862 0.785 0.424 0.875 0.688 CB 1.344 Z: 32 17.296 1.890 0.602 0.496 0.806 0.548 CB 1.277 32 residues pruned to eliminate duplicates Z: 25 22.186 1.983 0.612 0.583 0.958 0.792 CA 1.366 25 residues pruned to eliminate duplicates Z: 43 23.140 2.011 0.560 0.424 0.905 0.476 CB 1.361 Z: 22 15.280 1.973 0.603 0.457 0.857 0.476 CB 1.286 22 residues pruned to eliminate duplicates Z: 37 24.241 2.098 0.585 0.428 0.833 0.472 CB 1.571 37 residues pruned to eliminate duplicates Z: 23 14.391 1.937 0.563 0.450 0.818 0.500 CB 1.303 23 residues pruned to eliminate duplicates Z: 40 25.496 2.010 0.511 0.506 0.974 0.667 CB 1.371 40 residues pruned to eliminate duplicates Z: 49 31.820 2.110 0.635 0.459 0.958 0.688 CA 1.447 49 residues pruned to eliminate duplicates Z: 37 29.771 2.115 0.726 0.477 0.972 0.694 CA 1.432 37 residues pruned to eliminate duplicates Z: 8 5.244 1.786 0.358 0.315 0.857 0.429 CA 1.170 8 residues pruned to eliminate duplicates Z: 6 5.609 1.696 0.119 0.501 1.000 0.600 O 1.321 6 residues pruned to eliminate duplicates Z: 34 24.967 2.032 0.590 0.467 0.909 0.636 CA 1.530 34 residues pruned to eliminate duplicates Z: 39 22.303 2.044 0.436 0.439 0.947 0.605 CA 1.385 39 residues pruned to eliminate duplicates Z: 6 4.784 1.814 0.054 0.638 0.800 0.800 CA 1.230 Z: 80 34.828 1.982 0.565 0.458 0.924 0.532 CA 1.428 80 residues pruned to eliminate duplicates Z: 58 26.017 2.003 0.456 0.430 0.895 0.561 CA 1.420 58 residues pruned to eliminate duplicates Z: 26 13.542 1.892 0.267 0.425 0.920 0.520 CA 1.327 26 residues pruned to eliminate duplicates Z: 39 15.865 1.898 0.445 0.327 0.789 0.526 CB 1.438 39 residues pruned to eliminate duplicates Z: 56 37.435 2.173 0.714 0.523 0.873 0.600 CA 1.519 56 residues pruned to eliminate duplicates Z: 48 30.276 2.117 0.655 0.473 0.915 0.723 CA 1.417 48 residues pruned to eliminate duplicates Z: 26 19.864 2.115 0.635 0.430 0.880 0.400 CA 1.404 26 residues pruned to eliminate duplicates Z: 32 24.959 2.206 0.561 0.502 0.903 0.548 CA 1.438 32 residues pruned to eliminate duplicates Z: 26 20.971 1.970 0.602 0.523 0.960 0.720 CA 1.353 26 residues pruned to eliminate duplicates Z: 22 13.276 2.025 0.474 0.323 0.857 0.619 CA 1.376 22 residues pruned to eliminate duplicates Z: 9 4.215 1.808 0.093 0.222 0.750 0.375 CA 1.393 9 residues pruned to eliminate duplicates Z: 9 8.873 1.843 0.362 0.433 0.875 0.500 CA 1.530 9 residues pruned to eliminate duplicates Z: 17 15.859 1.940 0.667 0.490 0.938 0.562 CA 1.322 Z: 11 13.536 2.039 0.379 0.580 0.900 0.800 CB 1.566 11 residues pruned to eliminate duplicates Z: 9 11.225 1.839 0.802 0.668 0.875 0.625 CA 1.171 9 residues pruned to eliminate duplicates Z: 12 11.033 1.822 0.775 0.582 1.000 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 28 18.470 1.987 0.606 0.432 0.926 0.593 CA 1.291 28 residues pruned to eliminate duplicates Z: 69 40.769 2.151 0.677 0.506 0.926 0.632 CA 1.470 69 residues pruned to eliminate duplicates Z: 16 9.108 1.741 0.407 0.325 0.867 0.600 C 1.342 16 residues pruned to eliminate duplicates Z: 62 35.242 2.163 0.623 0.479 0.918 0.639 CA 1.429 62 residues pruned to eliminate duplicates Z: 68 30.853 1.987 0.540 0.459 0.925 0.582 CA 1.388 68 residues pruned to eliminate duplicates Z: 7 6.045 1.688 0.789 0.540 0.667 0.500 N 1.178 7 residues pruned to eliminate duplicates Z: 14 9.984 1.822 0.650 0.286 0.846 0.385 CA 1.384 14 residues pruned to eliminate duplicates Z: 15 18.315 1.967 0.596 0.629 0.929 0.786 CB 1.487 17 residues pruned to eliminate duplicates Z: 64 35.639 2.116 0.679 0.474 0.905 0.651 CA 1.434 64 residues pruned to eliminate duplicates Z: 27 15.198 1.909 0.678 0.384 0.846 0.538 CB 1.245 20 residues pruned to eliminate duplicates Z: 26 16.989 1.880 0.564 0.515 0.880 0.400 CA 1.295 10 residues pruned to eliminate duplicates Z: 22 19.380 1.925 0.618 0.547 0.905 0.667 CA 1.433 Z: 22 12.301 1.805 0.570 0.448 0.762 0.667 CB 1.311 22 residues pruned to eliminate duplicates Z: 39 25.805 2.050 0.536 0.453 0.947 0.658 CA 1.473 39 residues pruned to eliminate duplicates Z: 65 35.774 2.140 0.542 0.472 0.938 0.594 CA 1.487 65 residues pruned to eliminate duplicates Z: 33 21.460 2.077 0.636 0.516 0.906 0.562 CB 1.213 34 residues pruned to eliminate duplicates Z: 41 27.771 1.969 0.851 0.513 0.925 0.650 CB 1.286 41 residues pruned to eliminate duplicates Z: 25 19.839 1.854 0.919 0.528 0.792 0.667 CA 1.398 19 residues pruned to eliminate duplicates Z: 21 22.346 1.998 0.644 0.610 0.900 0.600 CA 1.523 21 residues pruned to eliminate duplicates Z: 45 26.525 2.101 0.526 0.440 0.864 0.500 CB 1.536 45 residues pruned to eliminate duplicates Z: 13 15.363 2.116 0.802 0.439 0.833 0.583 CA 1.486 13 residues pruned to eliminate duplicates Z: 89 45.151 2.126 0.713 0.501 0.932 0.705 CA 1.417 92 residues pruned to eliminate duplicates Z: 62 27.064 2.034 0.547 0.409 0.852 0.525 CB 1.422 61 residues pruned to eliminate duplicates Z: 49 22.089 1.958 0.513 0.416 0.875 0.521 CB 1.343 49 residues pruned to eliminate duplicates Z: 31 16.785 2.023 0.483 0.446 0.933 0.533 CB 1.157 31 residues pruned to eliminate duplicates Z: 24 16.000 1.867 0.419 0.590 0.870 0.652 CB 1.329 18 residues pruned to eliminate duplicates Z: 16 6.578 1.780 0.627 0.345 0.667 0.333 CB 1.041 Z: 27 20.319 1.963 0.675 0.493 0.962 0.615 CA 1.269 27 residues pruned to eliminate duplicates Z: 25 9.867 1.970 0.387 0.325 0.833 0.417 CB 1.072 29 residues pruned to eliminate duplicates Z: 48 30.596 2.130 0.575 0.449 0.957 0.702 CA 1.464 48 residues pruned to eliminate duplicates Z: 42 26.511 2.037 0.624 0.495 0.902 0.561 CB 1.395 42 residues pruned to eliminate duplicates Z: 8 6.673 1.848 0.764 0.309 0.714 0.429 CB 1.339 8 residues pruned to eliminate duplicates Z: 12 20.663 2.190 0.785 0.700 0.818 0.727 CB 1.624 12 residues pruned to eliminate duplicates Z: 45 25.529 2.088 0.483 0.422 0.864 0.545 CB 1.561 45 residues pruned to eliminate duplicates Z: 14 8.562 1.754 0.409 0.357 0.846 0.308 CB 1.325 Z: 26 16.349 2.028 0.453 0.400 0.800 0.560 CB 1.540 26 residues pruned to eliminate duplicates Z: 53 27.125 2.013 0.602 0.437 0.923 0.635 CA 1.349 53 residues pruned to eliminate duplicates Z: 11 7.926 1.681 0.668 0.517 0.800 0.600 CA 1.099 Z: 44 28.408 2.057 0.702 0.480 0.884 0.535 CB 1.429 44 residues pruned to eliminate duplicates Z: 9 6.722 1.755 0.591 0.524 0.625 0.625 CB 1.331 9 residues pruned to eliminate duplicates Z: 39 20.869 1.943 0.669 0.446 0.842 0.395 CB 1.311 38 residues pruned to eliminate duplicates Z: 17 16.129 1.917 0.948 0.436 0.875 0.562 CB 1.319 17 residues pruned to eliminate duplicates Z: 13 17.977 1.981 0.648 0.699 0.917 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 27 13.834 1.790 0.382 0.449 0.846 0.500 CB 1.366 27 residues pruned to eliminate duplicates Z: 80 30.728 1.973 0.444 0.448 0.911 0.481 CB 1.405 80 residues pruned to eliminate duplicates Z: 61 28.176 1.976 0.556 0.491 0.900 0.633 CA 1.327 61 residues pruned to eliminate duplicates Z: 26 19.323 1.861 0.629 0.549 0.880 0.600 CA 1.381 26 residues pruned to eliminate duplicates Z: 15 10.420 2.077 0.528 0.332 0.929 0.571 CA 1.136 9 residues pruned to eliminate duplicates Z: 24 16.700 2.072 0.529 0.483 0.826 0.348 CA 1.353 20 residues pruned to eliminate duplicates Z: 69 39.753 2.146 0.677 0.483 0.941 0.559 CA 1.447 69 residues pruned to eliminate duplicates Z: 14 13.455 1.968 0.582 0.495 0.923 0.462 CA 1.305 13 residues pruned to eliminate duplicates Z: 21 14.938 1.861 0.469 0.513 0.850 0.650 CA 1.418 21 residues pruned to eliminate duplicates Z: 13 23.138 2.156 0.894 0.743 0.917 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 16 13.663 1.962 0.811 0.460 0.733 0.533 CA 1.411 16 residues pruned to eliminate duplicates Z: 41 24.778 2.038 0.554 0.450 0.950 0.675 CA 1.371 41 residues pruned to eliminate duplicates Z: 63 37.388 2.172 0.637 0.524 0.871 0.629 CA 1.497 63 residues pruned to eliminate duplicates Z: 16 11.258 1.859 0.518 0.373 0.933 0.400 CB 1.264 16 residues pruned to eliminate duplicates Z: 69 31.540 1.953 0.572 0.476 0.897 0.588 CA 1.422 69 residues pruned to eliminate duplicates Z: 13 16.503 1.926 0.680 0.532 0.917 0.750 CA 1.557 13 residues pruned to eliminate duplicates Z: 8 5.803 1.725 0.694 0.506 0.857 0.571 CB 0.871 Z: 7 6.953 1.815 0.550 0.545 0.667 0.667 CA 1.448 7 residues pruned to eliminate duplicates Z: 25 26.443 2.143 0.695 0.566 0.917 0.792 CA 1.520 25 residues pruned to eliminate duplicates Z: 8 5.978 1.577 0.396 0.474 0.857 0.571 CA 1.229 8 residues pruned to eliminate duplicates Z: 23 23.420 1.976 1.019 0.467 0.909 0.727 CA 1.424 23 residues pruned to eliminate duplicates Z: 13 11.948 2.007 0.589 0.502 0.917 0.417 CA 1.177 13 residues pruned to eliminate duplicates Z: 55 33.477 2.136 0.659 0.499 0.889 0.574 CA 1.448 55 residues pruned to eliminate duplicates Z: 6 13.371 1.887 1.008 0.672 1.000 0.600 N 1.347 Z: 20 7.333 1.684 0.129 0.346 0.789 0.421 CB 1.325 20 residues pruned to eliminate duplicates Z: 15 16.536 2.034 0.481 0.611 0.929 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 7 6.695 1.487 0.771 0.439 1.000 0.667 CA 1.104 7 residues pruned to eliminate duplicates Z: 50 40.032 2.213 0.705 0.556 0.918 0.694 CA 1.562 50 residues pruned to eliminate duplicates Z: 13 4.966 1.770 -0.038 0.544 0.833 0.583 CB 0.968 Z: 15 7.161 1.863 0.528 0.307 0.714 0.357 CB 1.166 15 residues pruned to eliminate duplicates Z: 14 10.511 1.652 0.485 0.539 0.923 0.615 CB 1.239 Z: 10 14.037 1.926 0.910 0.724 0.889 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 39 28.857 2.085 0.673 0.478 0.947 0.658 CA 1.448 39 residues pruned to eliminate duplicates Z: 11 9.937 1.862 0.673 0.472 0.800 0.600 CA 1.297 11 residues pruned to eliminate duplicates Z: 26 23.797 2.022 0.827 0.563 0.880 0.600 CB 1.377 Z: 27 20.639 1.989 0.588 0.464 0.962 0.615 CA 1.383 27 residues pruned to eliminate duplicates Z: 8 11.880 1.931 0.710 0.597 1.000 0.857 CA 1.239 8 residues pruned to eliminate duplicates Z: 14 10.464 1.845 0.418 0.339 0.923 0.462 CB 1.433 14 residues pruned to eliminate duplicates Z: 6 2.891 1.619 0.123 0.445 0.600 0.400 C 1.253 Z: 6 4.225 1.633 -0.322 0.705 1.000 0.800 CA 1.417 Z: 12 7.911 1.846 0.479 0.378 0.818 0.455 CA 1.216 12 residues pruned to eliminate duplicates Z: 10 5.466 1.683 0.078 0.525 1.000 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 36 26.100 2.079 0.491 0.484 0.943 0.600 CB 1.533 36 residues pruned to eliminate duplicates Z: 48 22.289 1.977 0.366 0.437 0.915 0.574 CB 1.403 48 residues pruned to eliminate duplicates Z: 35 19.666 1.939 0.394 0.500 0.941 0.676 CA 1.326 38 residues pruned to eliminate duplicates Z: 10 8.599 1.719 0.254 0.515 1.000 0.667 C 1.311 Z: 13 8.486 1.925 0.214 0.538 0.917 0.667 CB 1.101 13 residues pruned to eliminate duplicates Z: 8 10.849 1.909 0.715 0.723 0.857 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 6.593 1.706 -0.075 0.798 1.000 1.000 CB 1.440 Z: 8 16.850 2.114 0.680 0.751 1.000 0.857 CA 1.433 10 residues pruned to eliminate duplicates Z: 21 15.030 1.925 0.586 0.526 0.900 0.600 CA 1.193 21 residues pruned to eliminate duplicates Z: 12 15.395 1.860 1.172 0.613 0.818 0.727 CB 1.262 12 residues pruned to eliminate duplicates Z: 39 27.855 1.989 0.745 0.511 0.921 0.658 CB 1.398 39 residues pruned to eliminate duplicates Z: 19 15.894 1.989 0.492 0.542 0.833 0.667 CA 1.453 19 residues pruned to eliminate duplicates Z: 79 37.489 2.111 0.567 0.485 0.897 0.654 CA 1.451 79 residues pruned to eliminate duplicates Z: 14 9.595 1.794 0.321 0.334 0.923 0.308 CB 1.459 14 residues pruned to eliminate duplicates Z: 20 15.087 2.014 0.668 0.454 0.789 0.526 CB 1.368 20 residues pruned to eliminate duplicates Z: 10 5.748 1.665 0.466 0.555 0.889 0.667 CB 0.837 Z: 9 13.706 1.698 0.774 0.635 1.000 0.750 O 1.417 8 residues pruned to eliminate duplicates Z: 63 38.263 2.155 0.657 0.466 0.952 0.597 CA 1.481 63 residues pruned to eliminate duplicates Z: 28 12.807 1.865 0.441 0.366 0.778 0.444 CB 1.361 28 residues pruned to eliminate duplicates Z: 21 16.144 1.868 0.743 0.530 0.950 0.400 CB 1.132 15 residues pruned to eliminate duplicates Z: 9 11.119 1.922 0.901 0.600 0.750 0.500 N 1.305 Z: 10 6.475 1.655 0.217 0.557 0.778 0.556 CB 1.303 Z: 38 24.467 2.073 0.494 0.457 0.946 0.676 CA 1.435 38 residues pruned to eliminate duplicates Z: 11 8.409 1.767 0.203 0.678 1.000 0.800 CB 1.061 10 residues pruned to eliminate duplicates Z: 11 13.757 2.022 0.831 0.641 0.800 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 7.223 1.808 0.192 0.568 0.818 0.545 CB 1.156 11 residues pruned to eliminate duplicates Z: 24 13.391 1.823 0.441 0.367 0.913 0.522 CA 1.342 24 residues pruned to eliminate duplicates Z: 6 7.679 1.857 0.287 0.851 0.800 0.600 CB 1.330 7 residues pruned to eliminate duplicates Z: 16 18.072 2.053 0.803 0.490 0.867 0.600 CB 1.470 16 residues pruned to eliminate duplicates Z: 12 7.878 1.936 0.267 0.498 0.909 0.636 CA 1.067 12 residues pruned to eliminate duplicates Z: 9 7.569 1.374 0.634 0.495 1.000 0.750 C 1.198 Z: 29 16.559 1.880 0.567 0.504 0.929 0.714 CB 1.140 29 residues pruned to eliminate duplicates Z: 38 21.953 1.951 0.605 0.479 0.892 0.649 CA 1.319 38 residues pruned to eliminate duplicates Z: 6 7.817 1.911 0.894 0.801 1.000 0.800 CB 0.742 7 residues pruned to eliminate duplicates Z: 38 24.564 2.071 0.571 0.458 0.919 0.514 CB 1.410 38 residues pruned to eliminate duplicates Z: 27 26.251 2.026 0.802 0.651 0.923 0.692 CB 1.327 26 residues pruned to eliminate duplicates Z: 7 6.883 1.800 0.373 0.457 0.833 0.500 CA 1.426 7 residues pruned to eliminate duplicates Z: 6 4.871 1.607 0.599 0.498 0.800 0.600 N 1.062 Z: 7 5.890 1.584 0.344 0.692 0.833 0.500 CA 1.138 Z: 10 12.048 1.960 0.815 0.519 1.000 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 20 19.461 1.986 0.757 0.595 0.895 0.789 CA 1.306 27 residues pruned to eliminate duplicates Z: 10 7.473 1.888 0.063 0.627 0.889 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 21 14.626 2.068 0.624 0.412 0.850 0.600 CA 1.255 21 residues pruned to eliminate duplicates Z: 6 8.967 1.814 0.662 0.474 1.000 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 24 28.862 2.126 0.729 0.561 0.957 0.739 CA 1.614 24 residues pruned to eliminate duplicates Z: 58 25.205 1.926 0.407 0.464 0.895 0.561 CA 1.430 58 residues pruned to eliminate duplicates Z: 14 12.656 1.864 0.625 0.458 0.846 0.385 CA 1.429 14 residues pruned to eliminate duplicates Z: 9 8.012 1.718 0.459 0.684 0.875 0.750 CB 1.091 Z: 6 2.280 1.652 -0.053 0.487 1.000 0.800 CB 0.660 Z: 13 13.840 2.091 0.587 0.449 0.917 0.583 CA 1.384 13 residues pruned to eliminate duplicates Z: 76 39.210 2.145 0.612 0.477 0.920 0.693 CA 1.458 76 residues pruned to eliminate duplicates Z: 19 16.867 1.928 0.621 0.484 0.833 0.556 CA 1.551 19 residues pruned to eliminate duplicates Z: 12 3.942 1.577 0.342 0.278 0.818 0.364 CA 0.882 12 residues pruned to eliminate duplicates Z: 9 6.761 1.775 0.939 0.497 0.625 0.500 CA 1.114 9 residues pruned to eliminate duplicates Z: 11 6.249 1.661 0.447 0.474 0.800 0.700 CB 1.055 10 residues pruned to eliminate duplicates Z: 20 13.035 1.870 0.708 0.422 0.842 0.579 CB 1.207 20 residues pruned to eliminate duplicates Z: 9 9.268 1.695 0.439 0.718 0.875 0.750 CB 1.261 Z: 66 30.865 2.071 0.525 0.441 0.938 0.569 CA 1.373 73 residues pruned to eliminate duplicates Z: 15 18.284 2.014 0.700 0.614 0.929 0.786 CB 1.380 15 residues pruned to eliminate duplicates Z: 9 5.459 1.769 -0.340 0.711 1.000 0.750 C 1.366 Z: 21 12.964 1.877 0.280 0.498 0.900 0.550 CA 1.344 21 residues pruned to eliminate duplicates Z: 35 26.314 2.111 0.615 0.480 0.971 0.500 CA 1.392 35 residues pruned to eliminate duplicates Z: 8 3.127 1.661 -0.025 0.542 0.714 0.714 CB 0.980 Z: 7 7.168 1.979 0.361 0.503 0.833 0.333 CA 1.300 7 residues pruned to eliminate duplicates Z: 25 25.360 2.023 0.888 0.573 0.958 0.625 CA 1.318 26 residues pruned to eliminate duplicates Z: 43 20.696 1.936 0.612 0.462 0.881 0.571 CB 1.208 43 residues pruned to eliminate duplicates Z: 6 3.421 1.583 -0.202 0.578 1.000 0.400 CB 1.123 Z: 10 14.204 2.051 0.627 0.574 1.000 0.556 CA 1.321 10 residues pruned to eliminate duplicates Z: 22 13.906 1.926 0.661 0.478 0.952 0.524 CB 1.019 22 residues pruned to eliminate duplicates Z: 8 9.565 1.690 0.935 0.533 1.000 0.714 CB 1.070 Z: 6 3.059 1.761 0.280 0.600 0.800 0.600 CB 0.689 Z: 11 7.296 1.649 0.549 0.551 0.800 0.600 CA 1.073 11 residues pruned to eliminate duplicates Z: 11 5.347 1.557 0.333 0.379 0.800 0.600 N 1.159 Z: 10 4.604 1.799 0.109 0.259 0.889 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 7 3.620 1.639 0.125 0.570 0.833 0.500 CB 0.899 Z: 13 11.912 1.973 0.939 0.575 0.667 0.583 CA 1.254 13 residues pruned to eliminate duplicates Z: 6 4.921 1.505 0.553 0.602 1.000 0.600 CA 0.854 6 residues pruned to eliminate duplicates Z: 7 17.162 2.031 0.758 0.667 1.000 1.000 CA 1.681 7 residues pruned to eliminate duplicates Z: 6 5.602 1.850 0.640 0.477 1.000 0.200 CA 0.845 6 residues pruned to eliminate duplicates Z: 8 7.353 1.828 0.555 0.670 0.857 0.714 N 0.975 8 residues pruned to eliminate duplicates Z: 14 11.840 1.680 0.680 0.545 0.846 0.538 N 1.317 16 residues pruned to eliminate duplicates Z: 8 5.725 1.772 -0.021 0.661 0.857 0.429 O 1.253 8 residues pruned to eliminate duplicates Z: 13 10.385 1.852 0.653 0.316 0.750 0.417 CB 1.601 13 residues pruned to eliminate duplicates Z: 55 24.959 2.072 0.487 0.440 0.852 0.537 CA 1.376 55 residues pruned to eliminate duplicates Z: 21 22.677 2.203 0.647 0.540 0.900 0.500 CA 1.493 22 residues pruned to eliminate duplicates Z: 30 16.192 1.911 0.597 0.423 0.862 0.586 CB 1.238 31 residues pruned to eliminate duplicates Z: 6 6.468 1.659 0.429 0.607 1.000 0.800 CA 1.103 7 1.831 1.326 0.646 0.439 0.667 0.500 CB 0.547 ? Z: 7 6.851 1.791 0.144 0.631 0.833 0.667 O 1.449 Z: 15 13.700 1.996 0.897 0.567 0.786 0.571 CB 1.153 15 residues pruned to eliminate duplicates Z: 12 6.033 1.834 0.602 0.446 0.727 0.545 CB 0.899 12 residues pruned to eliminate duplicates Z: 10 11.581 1.814 0.110 0.832 1.000 0.889 CB 1.440 7 residues pruned to eliminate duplicates Z: 8 4.216 1.753 0.256 0.698 0.714 0.429 CB 0.845 8 residues pruned to eliminate duplicates Z: 7 8.778 1.963 0.270 0.693 0.833 0.500 CB 1.447 7 residues pruned to eliminate duplicates Z: 29 22.245 1.965 0.798 0.599 0.821 0.643 CB 1.318 28 residues pruned to eliminate duplicates Z: 12 7.679 1.710 0.040 0.576 0.818 0.545 CB 1.478 6 residues pruned to eliminate duplicates Z: 12 7.439 1.588 0.187 0.509 0.909 0.545 N 1.297 Z: 48 25.782 1.948 0.630 0.456 0.872 0.489 CA 1.420 48 residues pruned to eliminate duplicates Z: 36 17.404 1.951 0.516 0.378 0.857 0.429 CB 1.321 36 residues pruned to eliminate duplicates Z: 6 5.085 1.439 0.575 0.760 0.800 0.800 C 0.995 6 residues pruned to eliminate duplicates Z: 7 4.746 1.646 0.076 0.593 1.000 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 13 5.890 1.654 0.322 0.317 0.750 0.333 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 7.563 1.756 0.483 0.488 0.800 0.300 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 6.957 1.624 0.971 0.673 1.000 0.600 CA 0.829 6 residues pruned to eliminate duplicates Z: 13 4.367 1.588 0.123 0.406 0.917 0.417 CB 0.852 Z: 6 7.231 1.722 0.220 0.625 1.000 0.800 N 1.369 6 residues pruned to eliminate duplicates Z: 39 26.866 2.001 0.617 0.536 0.974 0.605 CB 1.335 39 residues pruned to eliminate duplicates Z: 87 37.969 2.142 0.567 0.446 0.895 0.581 CA 1.440 87 residues pruned to eliminate duplicates Z: 12 8.656 1.749 0.310 0.546 0.818 0.545 CA 1.331 12 residues pruned to eliminate duplicates Z: 6 5.905 1.986 0.762 0.644 0.800 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 7 9.401 1.688 0.509 0.822 1.000 0.667 CA 1.139 7 residues pruned to eliminate duplicates Z: 21 9.589 1.948 0.255 0.349 0.800 0.550 CA 1.292 21 residues pruned to eliminate duplicates Z: 14 14.251 2.050 0.728 0.521 0.846 0.538 CB 1.291 14 residues pruned to eliminate duplicates Z: 8 6.374 1.612 0.003 0.705 1.000 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 6 3.910 1.761 -0.179 0.760 1.000 0.800 CB 0.960 6 residues pruned to eliminate duplicates Z: 25 25.485 2.007 0.842 0.520 0.958 0.750 CB 1.439 25 residues pruned to eliminate duplicates Z: 6 7.270 2.015 -0.141 0.812 1.000 0.800 CB 1.432 6 residues pruned to eliminate duplicates Z: 22 22.613 1.969 0.822 0.675 0.905 0.762 CB 1.294 22 residues pruned to eliminate duplicates Z: 8 8.477 1.777 0.788 0.674 0.857 0.571 CB 1.002 Z: 6 6.104 1.563 0.798 0.821 0.600 0.600 O 1.225 6 residues pruned to eliminate duplicates Z: 11 7.861 1.791 0.597 0.436 0.700 0.500 CB 1.326 11 residues pruned to eliminate duplicates Z: 25 20.881 2.009 0.600 0.542 0.917 0.458 CA 1.388 25 residues pruned to eliminate duplicates Z: 43 25.611 1.961 0.584 0.466 0.929 0.619 CA 1.418 43 residues pruned to eliminate duplicates Z: 21 14.615 1.881 0.520 0.512 1.000 0.700 CA 1.129 21 residues pruned to eliminate duplicates Z: 7 5.241 1.625 0.204 0.537 0.833 0.833 C 1.265 7 residues pruned to eliminate duplicates Z: 10 18.306 2.028 0.627 0.722 1.000 0.889 CA 1.514 10 residues pruned to eliminate duplicates Z: 6 3.607 1.519 0.050 0.812 0.800 0.600 CA 0.964 6 residues pruned to eliminate duplicates Z: 11 4.634 1.655 0.709 0.267 0.900 0.600 CA 0.750 11 residues pruned to eliminate duplicates Z: 27 20.513 2.015 0.520 0.465 0.885 0.500 CB 1.539 27 residues pruned to eliminate duplicates Z: 21 9.563 1.546 0.463 0.342 0.900 0.550 CB 1.247 21 residues pruned to eliminate duplicates Z: 8 3.933 1.901 0.236 0.252 0.714 0.429 CA 1.178 8 residues pruned to eliminate duplicates Z: 15 14.480 2.010 0.554 0.533 0.857 0.500 CB 1.400 15 residues pruned to eliminate duplicates Z: 6 9.722 1.968 0.509 0.764 1.000 0.600 CA 1.158 6 residues pruned to eliminate duplicates Z: 8 6.170 1.776 0.639 0.549 1.000 0.571 CB 0.764 7 residues pruned to eliminate duplicates Z: 29 18.371 1.922 0.901 0.463 0.821 0.643 CB 1.201 29 residues pruned to eliminate duplicates Z: 19 7.797 1.772 0.487 0.314 0.778 0.500 CB 1.102 19 residues pruned to eliminate duplicates Z: 6 4.964 1.900 -0.199 0.562 1.000 0.600 C 1.375 6 residues pruned to eliminate duplicates Z: 6 6.863 1.663 0.675 0.534 1.000 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 17 16.951 1.903 0.779 0.559 0.938 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 34 23.710 1.987 0.730 0.508 0.879 0.636 CA 1.355 34 residues pruned to eliminate duplicates Z: 16 12.731 1.905 0.857 0.419 0.867 0.533 CA 1.167 16 residues pruned to eliminate duplicates Z: 13 20.953 1.950 1.139 0.651 0.917 0.583 CA 1.375 13 residues pruned to eliminate duplicates Z: 21 12.120 1.798 0.458 0.476 0.850 0.600 CB 1.247 21 residues pruned to eliminate duplicates Z: 7 7.572 1.680 0.828 0.652 0.833 0.667 CB 1.049 Z: 9 10.283 1.799 0.704 0.678 0.875 0.750 CA 1.151 9 residues pruned to eliminate duplicates Z: 8 8.153 1.751 -0.026 0.766 1.000 0.714 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 7.243 1.819 0.546 0.553 1.000 0.667 CA 0.998 6 residues pruned to eliminate duplicates Z: 20 9.524 1.867 0.204 0.378 0.842 0.421 CA 1.315 20 residues pruned to eliminate duplicates Z: 8 8.885 1.506 1.305 0.607 0.857 0.714 CB 1.019 Z: 8 5.504 1.722 0.314 0.709 0.571 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 7 9.237 1.689 0.593 0.592 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 29 16.214 1.971 0.579 0.444 0.893 0.571 CB 1.168 29 residues pruned to eliminate duplicates Z: 6 3.997 1.606 0.423 0.395 0.800 0.800 CA 1.093 5 residues pruned to eliminate duplicates Z: 33 20.430 1.978 0.493 0.419 0.906 0.719 CA 1.468 33 residues pruned to eliminate duplicates Z: 11 10.087 1.818 1.079 0.541 0.900 0.600 CB 0.900 10 residues pruned to eliminate duplicates Z: 51 25.425 2.029 0.593 0.405 0.900 0.640 CA 1.365 51 residues pruned to eliminate duplicates Z: 115 42.351 2.008 0.628 0.469 0.877 0.579 CB 1.427 123 residues pruned to eliminate duplicates Z: 57 38.316 2.201 0.654 0.511 0.929 0.679 CA 1.498 57 residues pruned to eliminate duplicates Z: 48 23.247 1.967 0.334 0.501 0.957 0.681 CA 1.348 48 residues pruned to eliminate duplicates Z: 22 14.371 1.939 0.573 0.569 0.810 0.667 CB 1.188 22 residues pruned to eliminate duplicates Z: 19 15.300 2.011 0.503 0.448 0.944 0.556 CA 1.332 19 residues pruned to eliminate duplicates Z: 10 6.685 1.636 0.243 0.507 0.778 0.556 O 1.399 6 residues pruned to eliminate duplicates Z: 7 4.182 1.717 0.057 0.504 0.833 0.833 C 1.125 7 residues pruned to eliminate duplicates Z: 55 26.472 2.019 0.551 0.388 0.944 0.630 CA 1.371 55 residues pruned to eliminate duplicates Z: 13 5.049 1.426 0.452 0.358 0.750 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 7 7.161 1.395 0.616 0.786 1.000 0.667 CA 1.008 Z: 7 3.823 1.555 0.328 0.270 0.833 0.333 N 1.178 Z: 11 6.519 1.626 0.331 0.576 0.800 0.400 CB 1.106 11 residues pruned to eliminate duplicates Z: 59 27.374 1.979 0.733 0.482 0.828 0.638 CB 1.290 59 residues pruned to eliminate duplicates Z: 14 5.340 1.488 0.394 0.436 0.846 0.538 CA 0.902 Z: 6 2.841 1.438 0.004 0.584 0.800 0.600 CB 1.014 Z: 36 25.594 2.117 0.586 0.471 0.886 0.571 CB 1.498 36 residues pruned to eliminate duplicates Z: 7 5.919 1.459 0.715 0.637 0.833 0.500 N 1.020 7 residues pruned to eliminate duplicates Z: 10 7.568 1.788 0.168 0.712 0.889 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 7 5.218 1.427 1.047 0.423 0.833 0.333 CB 0.948 7 residues pruned to eliminate duplicates Z: 9 7.258 1.881 0.322 0.376 0.875 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 5.274 1.588 0.495 0.433 0.800 0.600 CB 0.941 11 residues pruned to eliminate duplicates Z: 6 3.855 1.617 0.375 0.526 0.600 0.400 CB 1.260 Z: 16 11.882 1.854 0.530 0.565 0.867 0.600 CA 1.171 16 residues pruned to eliminate duplicates Z: 21 14.222 1.912 0.283 0.569 0.900 0.650 CB 1.348 21 residues pruned to eliminate duplicates Z: 8 5.107 1.565 0.707 0.556 0.714 0.571 CA 0.958 8 residues pruned to eliminate duplicates Z: 9 2.946 1.561 0.805 0.325 0.625 0.375 CB 0.717 Z: 11 3.677 1.542 -0.047 0.304 0.800 0.500 N 1.230 10 residues pruned to eliminate duplicates Z: 23 16.366 2.021 0.608 0.585 0.955 0.545 CB 1.036 23 residues pruned to eliminate duplicates 9 1.907 1.568 0.346 0.392 0.500 0.375 CB 0.716 ? Z: 11 12.762 1.794 0.971 0.726 0.900 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 6 6.429 1.636 0.511 0.809 1.000 0.800 CA 0.889 Z: 10 7.023 1.675 0.594 0.322 0.889 0.667 CA 1.201 10 residues pruned to eliminate duplicates Z: 40 29.106 2.090 0.742 0.521 0.897 0.538 CB 1.397 40 residues pruned to eliminate duplicates Z: 20 15.697 1.789 0.390 0.512 0.947 0.579 CB 1.510 20 residues pruned to eliminate duplicates Z: 7 6.870 1.741 0.349 0.837 1.000 0.667 CA 0.893 7 residues pruned to eliminate duplicates Z: 6 4.355 1.823 0.605 0.336 1.000 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 10 4.900 1.608 0.289 0.429 0.778 0.556 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 7.501 1.916 0.426 0.595 0.750 0.625 CA 1.181 9 residues pruned to eliminate duplicates Z: 13 11.929 1.770 0.616 0.527 0.833 0.667 CA 1.406 13 residues pruned to eliminate duplicates Z: 27 26.430 2.029 0.721 0.674 0.885 0.615 CA 1.430 27 residues pruned to eliminate duplicates Z: 13 19.678 2.083 0.733 0.586 1.000 0.667 CB 1.449 13 residues pruned to eliminate duplicates Z: 16 8.358 1.698 0.379 0.460 0.867 0.467 CA 1.108 16 residues pruned to eliminate duplicates Z: 15 11.501 1.894 0.567 0.516 0.857 0.643 CB 1.189 15 residues pruned to eliminate duplicates Z: 11 7.542 1.821 0.399 0.425 0.900 0.500 CA 1.125 10 residues pruned to eliminate duplicates Z: 7 9.448 1.909 0.753 0.808 1.000 0.833 CB 0.881 Z: 7 2.667 1.746 -0.242 0.388 0.833 0.833 CB 1.112 6 residues pruned to eliminate duplicates Z: 10 5.551 1.788 0.067 0.461 0.889 0.444 CB 1.135 10 residues pruned to eliminate duplicates 6 1.627 1.346 0.409 0.449 0.800 0.600 CA 0.505 ? Z: 22 15.560 1.998 0.592 0.532 0.905 0.524 CB 1.143 22 residues pruned to eliminate duplicates Z: 7 5.026 1.421 0.624 0.771 0.833 0.833 CB 0.840 Z: 8 6.280 1.527 0.634 0.477 0.857 0.714 N 1.136 8 residues pruned to eliminate duplicates Z: 21 16.167 2.062 0.585 0.513 0.800 0.550 CA 1.364 21 residues pruned to eliminate duplicates Z: 12 5.950 1.888 0.233 0.279 0.727 0.455 CA 1.360 12 residues pruned to eliminate duplicates Z: 13 10.349 1.942 0.435 0.516 0.917 0.667 CA 1.151 26 residues pruned to eliminate duplicates Z: 6 7.886 1.919 0.157 0.740 1.000 0.800 CA 1.281 6 residues pruned to eliminate duplicates Z: 8 6.307 1.618 0.871 0.616 0.714 0.714 CA 0.988 8 residues pruned to eliminate duplicates Z: 14 9.656 1.770 0.658 0.492 0.769 0.615 CA 1.196 14 residues pruned to eliminate duplicates Z: 7 3.929 1.634 0.535 0.281 0.833 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 27 16.465 1.928 0.484 0.475 0.923 0.500 CB 1.254 27 residues pruned to eliminate duplicates Z: 8 4.598 1.820 0.378 0.383 0.714 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 6 2.280 1.359 0.069 0.423 0.800 0.600 CA 0.951 Z: 14 18.280 2.088 0.653 0.685 0.923 0.769 CB 1.344 14 residues pruned to eliminate duplicates Z: 10 8.862 1.728 0.212 0.523 1.000 0.556 CB 1.379 4 residues pruned to eliminate duplicates Z: 27 21.971 1.866 0.761 0.550 0.885 0.654 CA 1.411 27 residues pruned to eliminate duplicates Z: 38 19.774 2.028 0.463 0.450 0.838 0.568 CB 1.376 38 residues pruned to eliminate duplicates Z: 11 16.029 1.875 0.826 0.674 0.900 0.700 CB 1.400 12 residues pruned to eliminate duplicates 6 1.799 1.480 0.509 0.482 0.600 0.600 CB 0.611 ? Z: 7 5.086 1.558 0.212 0.488 0.833 0.667 C 1.335 7 residues pruned to eliminate duplicates Z: 15 16.372 1.952 0.799 0.456 0.929 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 9 8.212 1.766 0.087 0.613 1.000 0.625 CB 1.359 10 residues pruned to eliminate duplicates Z: 14 9.283 1.645 0.687 0.525 0.846 0.462 CA 1.070 14 residues pruned to eliminate duplicates Z: 28 19.777 1.934 0.578 0.434 1.000 0.444 CB 1.336 28 residues pruned to eliminate duplicates Z: 58 35.985 2.137 0.648 0.522 0.912 0.684 CA 1.452 58 residues pruned to eliminate duplicates Z: 17 16.798 1.944 0.505 0.496 0.938 0.562 CB 1.537 17 residues pruned to eliminate duplicates Z: 12 5.817 1.755 0.408 0.195 0.727 0.455 CB 1.403 12 residues pruned to eliminate duplicates Z: 26 12.094 1.923 0.278 0.379 0.840 0.560 CB 1.333 26 residues pruned to eliminate duplicates Z: 9 10.647 1.843 0.662 0.532 0.875 0.750 CB 1.361 9 residues pruned to eliminate duplicates Z: 47 26.576 2.069 0.442 0.431 0.957 0.609 CA 1.475 47 residues pruned to eliminate duplicates Z: 25 20.561 2.012 0.545 0.538 0.917 0.750 CA 1.418 25 residues pruned to eliminate duplicates Z: 28 15.733 1.930 0.468 0.405 0.852 0.407 CB 1.386 28 residues pruned to eliminate duplicates Z: 8 4.261 1.545 0.064 0.538 1.000 0.571 CB 0.943 7 0.966 1.335 0.385 0.310 0.500 0.333 CB 0.526 ? Z: 6 2.813 1.536 0.218 0.322 0.800 0.600 O 1.022 Z: 48 27.710 1.958 0.669 0.513 0.936 0.596 CA 1.304 48 residues pruned to eliminate duplicates Z: 23 17.577 2.107 0.478 0.465 0.864 0.455 CA 1.444 23 residues pruned to eliminate duplicates Z: 6 3.979 1.571 -0.002 0.674 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 19 12.503 1.856 0.773 0.493 0.722 0.389 CA 1.249 19 residues pruned to eliminate duplicates Z: 32 21.726 1.976 0.466 0.523 1.000 0.710 CA 1.317 32 residues pruned to eliminate duplicates Z: 38 26.904 2.068 0.622 0.468 0.892 0.595 CB 1.528 38 residues pruned to eliminate duplicates Z: 10 5.902 1.643 0.570 0.229 0.778 0.444 CA 1.346 10 residues pruned to eliminate duplicates Z: 21 10.989 1.764 0.437 0.477 0.850 0.500 CA 1.168 21 residues pruned to eliminate duplicates Z: 12 14.787 1.695 0.885 0.806 1.000 0.909 N 1.069 Z: 12 11.785 1.926 0.986 0.557 0.818 0.545 CB 1.075 12 residues pruned to eliminate duplicates Z: 12 4.785 1.639 0.277 0.362 0.727 0.455 CB 1.100 10 residues pruned to eliminate duplicates Z: 12 13.476 1.923 0.731 0.621 1.000 0.818 CA 1.088 12 residues pruned to eliminate duplicates Z: 11 5.238 1.487 0.367 0.381 0.700 0.500 CB 1.321 Z: 28 26.355 2.010 0.795 0.654 0.889 0.778 CB 1.371 28 residues pruned to eliminate duplicates Z: 23 18.667 1.991 0.544 0.471 0.818 0.500 CB 1.630 23 residues pruned to eliminate duplicates Z: 11 5.882 1.558 0.251 0.564 0.800 0.300 CA 1.121 11 residues pruned to eliminate duplicates Z: 7 14.949 1.756 1.050 0.907 1.000 1.000 N 1.205 7 residues pruned to eliminate duplicates Z: 21 14.482 1.822 0.439 0.475 0.950 0.550 CB 1.333 21 residues pruned to eliminate duplicates Z: 71 31.797 2.008 0.556 0.440 0.914 0.629 CA 1.414 71 residues pruned to eliminate duplicates Z: 6 6.478 1.776 0.328 0.513 1.000 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 11 7.081 1.731 0.152 0.572 1.000 0.700 CB 1.048 22 residues pruned to eliminate duplicates 7 1.600 1.249 0.481 0.245 0.667 0.500 CB 0.712 ? Z: 7 6.866 1.613 0.317 0.527 1.000 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 18 12.627 1.771 0.679 0.499 0.824 0.471 CA 1.252 18 residues pruned to eliminate duplicates Z: 14 6.678 1.614 0.418 0.334 0.923 0.308 CB 1.052 14 residues pruned to eliminate duplicates Z: 6 2.517 1.449 0.880 0.434 0.800 0.600 CB 0.553 6 residues pruned to eliminate duplicates Z: 8 2.861 1.562 0.347 0.301 0.857 0.571 CB 0.748 6 1.168 1.239 0.592 0.290 0.800 0.400 CB 0.419 ? Z: 6 3.140 1.384 0.068 0.656 0.800 0.600 N 1.027 Z: 26 10.786 1.888 0.198 0.338 0.800 0.480 CA 1.422 26 residues pruned to eliminate duplicates Z: 6 5.067 1.849 0.480 0.400 0.800 0.400 CA 1.151 6 residues pruned to eliminate duplicates Z: 11 7.002 1.788 -0.099 0.623 0.900 0.600 CB 1.359 8 residues pruned to eliminate duplicates Z: 12 8.021 1.708 0.292 0.499 0.909 0.455 CB 1.207 17 residues pruned to eliminate duplicates Z: 10 3.992 1.504 -0.055 0.567 0.778 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 4.137 1.824 0.146 0.258 0.800 0.400 O 1.460 6 residues pruned to eliminate duplicates Z: 58 34.568 2.005 0.715 0.540 0.912 0.649 CB 1.403 58 residues pruned to eliminate duplicates Z: 15 13.855 1.877 0.577 0.489 0.929 0.643 CA 1.362 15 residues pruned to eliminate duplicates Z: 65 24.460 1.971 0.456 0.390 0.828 0.609 CB 1.446 65 residues pruned to eliminate duplicates 6 1.841 1.471 0.217 0.298 0.800 0.600 CB 0.720 ? Z: 44 28.629 2.065 0.541 0.504 0.860 0.628 CA 1.588 44 residues pruned to eliminate duplicates Z: 14 18.319 1.900 0.730 0.733 0.923 0.769 CB 1.359 14 residues pruned to eliminate duplicates Z: 8 8.151 1.773 0.596 0.539 0.857 0.571 N 1.222 Z: 9 2.469 1.531 -0.065 0.432 0.750 0.375 CB 0.872 7 residues pruned to eliminate duplicates Z: 10 5.337 1.785 -0.356 0.765 0.889 0.889 C 1.377 10 residues pruned to eliminate duplicates Z: 6 4.450 1.228 0.871 0.644 1.000 0.400 CA 0.757 Z: 16 7.599 1.691 0.615 0.536 0.800 0.533 CB 0.867 16 residues pruned to eliminate duplicates Z: 20 15.940 2.055 0.540 0.446 0.895 0.579 CB 1.365 20 residues pruned to eliminate duplicates Z: 7 8.388 1.719 0.283 0.685 1.000 1.000 CA 1.310 7 residues pruned to eliminate duplicates Z: 6 2.473 1.210 0.791 0.359 0.800 0.400 CB 0.743 Z: 8 3.135 1.740 -0.128 0.276 1.000 0.571 CB 1.007 Z: 9 7.547 1.708 0.519 0.608 0.875 0.875 CB 1.061 Z: 50 23.250 1.927 0.515 0.454 0.918 0.673 CA 1.298 50 residues pruned to eliminate duplicates Z: 41 26.649 2.005 0.703 0.510 0.875 0.625 CB 1.396 41 residues pruned to eliminate duplicates Z: 13 9.372 1.833 0.028 0.544 0.917 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 17 8.529 1.684 0.377 0.468 0.812 0.375 CA 1.169 17 residues pruned to eliminate duplicates Z: 6 2.503 1.300 0.517 0.351 0.800 0.400 CA 0.834 Z: 54 28.064 2.107 0.515 0.441 0.868 0.642 CA 1.480 54 residues pruned to eliminate duplicates Z: 6 2.408 1.584 0.391 0.277 0.800 0.600 N 0.786 10 residues pruned to eliminate duplicates Z: 8 7.615 1.781 0.171 0.623 0.857 0.571 CB 1.433 8 residues pruned to eliminate duplicates Z: 9 8.142 1.657 0.499 0.617 0.875 0.750 CB 1.187 9 residues pruned to eliminate duplicates 6 1.668 1.518 0.306 0.297 0.400 0.400 C 1.179 ? Z: 8 8.849 1.927 -0.106 0.880 1.000 1.000 C 1.407 8 residues pruned to eliminate duplicates Z: 8 3.033 1.573 0.131 0.481 0.714 0.571 CB 0.919 Z: 12 9.778 1.814 0.472 0.472 0.818 0.545 CA 1.388 12 residues pruned to eliminate duplicates Z: 8 3.181 1.605 0.333 0.322 0.714 0.429 CB 0.957 Z: 17 8.238 1.830 0.378 0.460 0.938 0.500 CB 0.907 17 residues pruned to eliminate duplicates Z: 27 22.366 2.053 0.664 0.502 0.885 0.577 CB 1.448 27 residues pruned to eliminate duplicates Z: 6 19.105 1.922 1.201 0.854 1.000 1.000 CA 1.491 6 residues pruned to eliminate duplicates Z: 10 3.537 1.295 0.685 0.309 0.667 0.444 C 1.002 10 residues pruned to eliminate duplicates Z: 6 4.641 1.819 0.203 0.491 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 3.970 1.250 0.586 0.564 1.000 0.800 CB 0.842 Z: 15 9.210 1.695 0.515 0.356 0.786 0.571 CA 1.425 28 residues pruned to eliminate duplicates Z: 15 7.850 1.656 0.647 0.402 0.857 0.500 CA 0.995 15 residues pruned to eliminate duplicates Z: 7 2.142 1.294 0.431 0.319 0.667 0.500 CA 0.864 Z: 14 16.702 2.035 0.733 0.481 0.846 0.538 CB 1.583 15 residues pruned to eliminate duplicates Z: 9 5.330 1.543 -0.042 0.556 0.875 0.750 CA 1.380 Z: 23 12.959 1.843 0.795 0.501 0.727 0.500 CA 1.148 23 residues pruned to eliminate duplicates Z: 9 6.972 1.871 -0.008 0.612 0.875 0.625 CB 1.365 10 residues pruned to eliminate duplicates Z: 13 5.105 1.621 0.165 0.367 0.667 0.167 CA 1.350 7 residues pruned to eliminate duplicates Z: 89 40.071 2.118 0.602 0.489 0.898 0.648 CA 1.418 89 residues pruned to eliminate duplicates Z: 17 13.180 1.984 0.648 0.381 0.938 0.625 CA 1.220 17 residues pruned to eliminate duplicates Z: 17 4.894 1.522 0.665 0.276 0.625 0.500 CA 0.995 17 residues pruned to eliminate duplicates Z: 16 12.087 1.952 0.839 0.289 0.800 0.533 CB 1.378 16 residues pruned to eliminate duplicates Z: 32 16.470 1.896 0.581 0.336 0.903 0.548 CB 1.306 32 residues pruned to eliminate duplicates Z: 14 15.096 1.887 0.718 0.443 0.923 0.692 CA 1.484 14 residues pruned to eliminate duplicates Z: 47 24.372 2.000 0.435 0.452 0.913 0.609 CB 1.439 47 residues pruned to eliminate duplicates Z: 28 16.405 1.956 0.430 0.419 0.815 0.519 CA 1.508 28 residues pruned to eliminate duplicates Z: 8 6.937 1.737 0.240 0.527 1.000 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 2.317 1.585 0.143 0.510 0.667 0.667 CA 0.775 Z: 27 18.251 1.890 0.573 0.534 0.885 0.615 CB 1.317 27 residues pruned to eliminate duplicates Z: 23 15.143 2.022 0.262 0.429 0.864 0.409 CB 1.577 23 residues pruned to eliminate duplicates Z: 12 6.846 1.993 0.353 0.279 0.727 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 37 25.530 2.071 0.586 0.459 0.917 0.583 CA 1.473 37 residues pruned to eliminate duplicates Z: 11 6.083 1.563 0.085 0.779 0.900 0.800 CB 0.986 11 residues pruned to eliminate duplicates Z: 8 4.765 1.642 0.343 0.485 0.857 0.714 CB 0.968 8 residues pruned to eliminate duplicates Z: 26 26.194 1.963 0.816 0.577 1.000 0.840 CA 1.364 26 residues pruned to eliminate duplicates Z: 14 21.937 2.020 0.724 0.750 1.000 0.846 CB 1.397 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 14.906 1.886 0.730 0.537 1.000 0.875 CA 1.558 10 residues pruned to eliminate duplicates Z: 6 3.415 1.449 0.886 0.298 0.800 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 11 12.104 1.893 0.918 0.422 0.900 0.800 CB 1.271 11 residues pruned to eliminate duplicates Z: 7 2.395 1.604 0.406 0.279 0.667 0.333 CA 0.834 16 residues pruned to eliminate duplicates Z: 6 3.305 1.471 0.013 0.640 0.800 0.600 CA 1.088 5 residues pruned to eliminate duplicates Z: 7 5.483 1.756 0.171 0.450 0.833 0.667 CA 1.374 7 residues pruned to eliminate duplicates Z: 7 5.175 1.676 0.368 0.675 1.000 0.500 CB 0.784 Z: 7 7.094 1.632 0.555 0.818 0.833 0.500 CA 1.039 7 residues pruned to eliminate duplicates Z: 6 5.966 1.730 0.594 0.807 0.800 0.800 CA 0.925 6 residues pruned to eliminate duplicates Z: 7 3.217 1.579 0.561 0.493 0.833 0.500 CB 0.644 7 residues pruned to eliminate duplicates Z: 7 6.495 1.726 0.655 0.678 0.833 0.500 CB 0.946 7 residues pruned to eliminate duplicates Z: 10 4.726 1.663 0.576 0.537 0.778 0.556 CB 0.746 17 residues pruned to eliminate duplicates Z: 7 4.292 1.509 0.682 0.236 0.833 0.333 C 1.126 Z: 6 4.365 1.490 0.622 0.462 0.800 0.600 CA 1.049 6 residues pruned to eliminate duplicates Z: 27 24.156 2.017 0.790 0.666 0.846 0.615 CB 1.330 27 residues pruned to eliminate duplicates Z: 54 30.717 2.018 0.527 0.555 0.906 0.585 CB 1.432 54 residues pruned to eliminate duplicates Z: 47 27.388 2.000 0.653 0.546 0.870 0.587 CB 1.342 47 residues pruned to eliminate duplicates Z: 28 25.885 2.036 0.861 0.620 0.815 0.630 CB 1.441 32 residues pruned to eliminate duplicates Z: 9 4.967 1.186 0.982 0.522 0.875 0.750 N 0.835 9 residues pruned to eliminate duplicates Z: 27 21.789 2.051 0.790 0.542 0.846 0.615 CA 1.320 27 residues pruned to eliminate duplicates Z: 26 26.965 2.085 0.714 0.651 0.920 0.600 CB 1.425 26 residues pruned to eliminate duplicates Z: 28 26.390 2.043 0.736 0.612 0.852 0.630 CA 1.512 28 residues pruned to eliminate duplicates Z: 21 21.429 2.022 0.740 0.594 0.900 0.750 CA 1.383 21 residues pruned to eliminate duplicates Z: 39 29.058 2.064 0.615 0.567 0.921 0.711 CA 1.439 39 residues pruned to eliminate duplicates Z: 16 17.606 1.908 0.875 0.677 0.867 0.733 CB 1.246 16 residues pruned to eliminate duplicates Z: 42 23.511 1.938 0.542 0.513 0.927 0.610 CB 1.309 42 residues pruned to eliminate duplicates Z: 41 23.278 1.930 0.629 0.527 0.900 0.600 CA 1.267 41 residues pruned to eliminate duplicates Z: 27 19.826 1.916 0.554 0.526 0.923 0.577 CA 1.379 27 residues pruned to eliminate duplicates Z: 27 19.405 1.994 0.515 0.549 0.846 0.692 CA 1.420 27 residues pruned to eliminate duplicates Z: 26 23.780 2.033 0.537 0.578 0.960 0.560 CA 1.471 26 residues pruned to eliminate duplicates Z: 30 18.869 1.908 0.524 0.557 0.897 0.621 CA 1.272 27 residues pruned to eliminate duplicates Z: 7 5.673 1.459 0.554 0.464 1.000 0.500 C 1.060 7 residues pruned to eliminate duplicates Z: 25 19.218 1.882 0.543 0.548 0.917 0.583 CA 1.406 25 residues pruned to eliminate duplicates Z: 18 20.930 2.134 0.569 0.599 1.000 0.824 CA 1.379 18 residues pruned to eliminate duplicates Z: 13 7.228 1.968 0.171 0.373 0.833 0.583 CA 1.245 13 residues pruned to eliminate duplicates Z: 13 6.825 2.011 0.054 0.388 0.917 0.500 CA 1.141 13 residues pruned to eliminate duplicates Z: 28 18.174 1.958 0.529 0.542 0.852 0.630 CA 1.316 28 residues pruned to eliminate duplicates Z: 21 16.503 1.960 0.573 0.517 0.850 0.700 CA 1.384 21 residues pruned to eliminate duplicates Z: 21 17.223 2.006 0.548 0.552 0.850 0.650 CA 1.386 21 residues pruned to eliminate duplicates Z: 18 7.750 1.724 0.377 0.313 0.882 0.412 CB 1.103 18 residues pruned to eliminate duplicates Z: 21 14.977 1.940 0.436 0.468 0.900 0.500 CA 1.381 21 residues pruned to eliminate duplicates Z: 20 10.324 1.832 0.247 0.422 0.895 0.474 CB 1.256 20 residues pruned to eliminate duplicates Z: 13 9.604 1.962 0.453 0.467 0.833 0.500 CA 1.207 13 residues pruned to eliminate duplicates Z: 22 17.806 1.977 0.529 0.519 1.000 0.476 CA 1.261 21 residues pruned to eliminate duplicates Z: 6 2.583 1.457 0.269 0.449 0.800 0.400 N 0.823 6 residues pruned to eliminate duplicates Z: 8 17.881 2.057 0.699 0.727 1.000 0.571 CA 1.576 8 residues pruned to eliminate duplicates Z: 7 5.119 1.666 0.699 0.396 0.667 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 13 10.479 1.773 0.594 0.538 0.833 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 12 10.871 1.841 0.582 0.558 0.818 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 8 6.711 1.769 0.354 0.415 1.000 0.714 CB 1.157 8 residues pruned to eliminate duplicates Z: 13 4.669 1.585 0.280 0.266 0.750 0.333 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 4.844 1.687 0.369 0.305 0.875 0.375 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 5.408 1.871 0.321 0.486 1.000 0.667 CB 0.906 7 residues pruned to eliminate duplicates Z: 17 17.149 1.939 0.782 0.672 0.812 0.625 CB 1.303 17 residues pruned to eliminate duplicates Z: 17 15.613 1.965 0.731 0.509 0.875 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 17 14.135 1.937 0.634 0.517 0.875 0.375 CB 1.254 17 residues pruned to eliminate duplicates Z: 17 12.108 1.908 0.489 0.542 0.750 0.625 CB 1.364 17 residues pruned to eliminate duplicates Z: 14 14.970 2.044 0.525 0.607 0.846 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 14 17.820 2.066 0.614 0.624 0.923 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 10 17.494 1.970 0.731 0.760 0.889 0.778 CB 1.527 10 residues pruned to eliminate duplicates Z: 11 13.444 1.862 0.876 0.693 0.800 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 9 22.082 2.087 0.839 0.862 1.000 1.000 CB 1.494 9 residues pruned to eliminate duplicates Z: 10 15.020 2.002 0.564 0.716 0.889 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 10 11.456 1.880 0.857 0.665 0.889 0.889 CA 1.057 10 residues pruned to eliminate duplicates Z: 9 13.979 1.917 0.905 0.726 0.875 0.875 CA 1.261 10 residues pruned to eliminate duplicates Z: 6 5.412 1.552 0.473 0.355 1.000 0.400 CA 1.237 6 residues pruned to eliminate duplicates Z: 20 12.740 1.974 0.532 0.507 0.895 0.526 CB 1.073 20 residues pruned to eliminate duplicates Z: 24 11.688 1.996 0.456 0.418 0.870 0.435 CB 1.050 24 residues pruned to eliminate duplicates Z: 48 19.651 1.965 0.516 0.427 0.894 0.532 CB 1.162 48 residues pruned to eliminate duplicates Z: 22 14.120 2.035 0.652 0.438 0.905 0.524 CB 1.080 22 residues pruned to eliminate duplicates Z: 21 14.162 1.943 0.672 0.422 0.950 0.650 CB 1.113 21 residues pruned to eliminate duplicates Z: 14 12.750 1.891 0.967 0.531 0.846 0.615 CB 1.090 14 residues pruned to eliminate duplicates Z: 14 7.989 1.937 0.451 0.481 0.923 0.615 CB 0.871 14 residues pruned to eliminate duplicates Z: 20 14.433 1.977 0.633 0.446 0.947 0.526 CB 1.144 20 residues pruned to eliminate duplicates Z: 21 6.309 1.548 0.451 0.262 0.900 0.350 CB 0.916 21 residues pruned to eliminate duplicates Z: 27 24.559 2.083 0.682 0.540 1.000 0.615 CB 1.321 27 residues pruned to eliminate duplicates Z: 24 14.086 1.904 0.648 0.473 0.957 0.522 CB 1.006 24 residues pruned to eliminate duplicates Z: 56 23.216 1.977 0.727 0.425 0.836 0.509 CB 1.185 54 residues pruned to eliminate duplicates Z: 6 4.771 1.657 0.560 0.501 0.800 0.400 CB 1.030 6 residues pruned to eliminate duplicates Z: 46 22.006 1.993 0.673 0.417 0.889 0.489 CB 1.207 46 residues pruned to eliminate duplicates Z: 35 19.840 1.945 0.672 0.458 0.912 0.588 CB 1.198 35 residues pruned to eliminate duplicates Z: 63 26.152 2.008 0.658 0.394 0.855 0.452 CB 1.304 63 residues pruned to eliminate duplicates Z: 14 20.619 2.152 0.652 0.541 1.000 0.615 CB 1.544 14 residues pruned to eliminate duplicates Z: 40 25.527 2.063 0.738 0.494 0.923 0.590 CB 1.243 40 residues pruned to eliminate duplicates Z: 16 17.384 2.038 0.755 0.476 0.933 0.467 CA 1.378 16 residues pruned to eliminate duplicates Z: 59 20.939 1.934 0.618 0.361 0.810 0.517 CB 1.259 59 residues pruned to eliminate duplicates Z: 17 20.997 2.117 0.886 0.484 0.938 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 25 14.837 1.979 0.472 0.448 0.833 0.500 CB 1.317 25 residues pruned to eliminate duplicates Z: 33 26.577 2.105 0.642 0.559 0.969 0.594 CB 1.325 33 residues pruned to eliminate duplicates Z: 38 20.964 2.016 0.648 0.450 0.865 0.514 CB 1.263 38 residues pruned to eliminate duplicates Z: 38 19.875 1.962 0.692 0.352 0.838 0.378 CB 1.379 38 residues pruned to eliminate duplicates Z: 35 27.345 2.080 0.837 0.537 0.941 0.676 CB 1.258 35 residues pruned to eliminate duplicates Z: 25 15.754 2.030 0.697 0.373 0.750 0.333 CB 1.425 25 residues pruned to eliminate duplicates Z: 53 21.579 1.950 0.593 0.379 0.904 0.442 CB 1.213 53 residues pruned to eliminate duplicates Z: 46 21.192 1.995 0.475 0.423 0.933 0.556 CB 1.245 46 residues pruned to eliminate duplicates Z: 53 21.211 1.995 0.515 0.337 0.904 0.346 CB 1.287 53 residues pruned to eliminate duplicates Z: 9 3.936 1.547 0.275 0.211 0.750 0.250 CA 1.322 9 residues pruned to eliminate duplicates Z: 17 10.671 1.884 0.445 0.382 0.938 0.500 CB 1.186 17 residues pruned to eliminate duplicates Z: 11 5.452 1.728 0.683 0.235 0.800 0.400 CB 1.008 11 residues pruned to eliminate duplicates Z: 67 22.796 1.934 0.596 0.397 0.864 0.561 CB 1.174 67 residues pruned to eliminate duplicates Z: 17 13.500 1.858 0.572 0.397 0.938 0.625 CA 1.375 17 residues pruned to eliminate duplicates Z: 19 10.825 1.786 0.553 0.365 0.889 0.389 CB 1.197 19 residues pruned to eliminate duplicates Z: 19 10.542 1.836 0.561 0.345 0.778 0.389 CB 1.320 19 residues pruned to eliminate duplicates Z: 7 7.528 1.871 0.687 0.332 1.000 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 18 11.070 1.858 0.603 0.329 0.824 0.294 CA 1.321 18 residues pruned to eliminate duplicates Z: 18 14.789 1.885 0.543 0.480 0.941 0.588 CA 1.337 18 residues pruned to eliminate duplicates Z: 11 10.095 1.941 0.583 0.453 0.900 0.400 CB 1.211 11 residues pruned to eliminate duplicates Z: 17 12.360 1.917 0.710 0.388 0.812 0.438 CA 1.307 17 residues pruned to eliminate duplicates Z: 12 9.697 1.829 0.374 0.471 0.909 0.364 CA 1.318 12 residues pruned to eliminate duplicates Z: 19 12.633 1.875 0.663 0.379 0.833 0.444 CB 1.304 19 residues pruned to eliminate duplicates Z: 20 12.233 1.843 0.627 0.335 0.842 0.421 CB 1.331 20 residues pruned to eliminate duplicates Z: 22 14.515 1.916 0.636 0.336 0.905 0.524 CA 1.336 22 residues pruned to eliminate duplicates Z: 13 14.867 1.892 0.791 0.536 0.917 0.750 CA 1.334 13 residues pruned to eliminate duplicates Z: 27 17.012 1.884 0.738 0.387 0.846 0.423 CB 1.357 27 residues pruned to eliminate duplicates Z: 62 29.027 2.018 0.719 0.462 0.869 0.590 CB 1.282 62 residues pruned to eliminate duplicates Z: 42 20.271 1.878 0.729 0.390 0.805 0.488 CB 1.362 59 residues pruned to eliminate duplicates Z: 6 4.831 1.499 0.969 0.488 0.800 0.600 CA 0.926 6 residues pruned to eliminate duplicates Z: 11 13.868 1.996 0.365 0.505 1.000 0.500 CB 1.603 11 residues pruned to eliminate duplicates Z: 10 15.549 2.097 0.627 0.493 1.000 0.667 CA 1.529 10 residues pruned to eliminate duplicates Z: 16 7.694 1.640 0.469 0.550 0.933 0.667 CB 0.842 25 residues pruned to eliminate duplicates 6 1.589 1.459 -0.101 0.355 1.000 0.800 CA 0.633 ? Z: 7 6.566 1.700 0.743 0.379 0.833 0.500 N 1.235 7 residues pruned to eliminate duplicates Z: 63 39.919 2.189 0.619 0.506 0.952 0.581 CA 1.494 63 residues pruned to eliminate duplicates Z: 58 38.265 2.221 0.691 0.501 0.912 0.526 CA 1.478 58 residues pruned to eliminate duplicates Z: 56 37.706 2.203 0.668 0.503 0.909 0.655 CA 1.518 56 residues pruned to eliminate duplicates Z: 84 35.983 2.108 0.552 0.461 0.904 0.602 CA 1.391 84 residues pruned to eliminate duplicates Z: 70 38.159 2.168 0.570 0.484 0.942 0.594 CA 1.456 70 residues pruned to eliminate duplicates Z: 74 38.614 2.146 0.580 0.502 0.918 0.644 CA 1.449 76 residues pruned to eliminate duplicates Z: 6 3.831 1.832 0.831 0.280 0.800 0.400 CA 0.818 6 residues pruned to eliminate duplicates Z: 82 37.177 2.112 0.562 0.456 0.926 0.605 CA 1.414 82 residues pruned to eliminate duplicates Z: 58 36.837 2.186 0.632 0.490 0.930 0.579 CA 1.486 58 residues pruned to eliminate duplicates Z: 92 40.450 2.085 0.625 0.470 0.923 0.604 CA 1.398 92 residues pruned to eliminate duplicates Z: 74 36.311 2.115 0.610 0.443 0.904 0.548 CA 1.465 74 residues pruned to eliminate duplicates Z: 85 43.341 2.132 0.660 0.497 0.929 0.667 CA 1.444 85 residues pruned to eliminate duplicates Z: 79 38.142 2.112 0.560 0.465 0.936 0.615 CA 1.451 79 residues pruned to eliminate duplicates Z: 60 36.602 2.156 0.643 0.492 0.932 0.542 CA 1.454 60 residues pruned to eliminate duplicates Z: 63 40.224 2.170 0.610 0.534 0.952 0.548 CA 1.486 63 residues pruned to eliminate duplicates Z: 67 37.422 2.145 0.618 0.475 0.924 0.530 CA 1.473 67 residues pruned to eliminate duplicates Z: 54 40.669 2.217 0.727 0.558 0.925 0.698 CA 1.492 54 residues pruned to eliminate duplicates Z: 64 34.960 2.149 0.650 0.476 0.889 0.571 CA 1.433 64 residues pruned to eliminate duplicates Z: 88 41.288 2.133 0.605 0.473 0.920 0.644 CA 1.445 88 residues pruned to eliminate duplicates Z: 82 38.168 2.118 0.631 0.444 0.914 0.605 CA 1.423 82 residues pruned to eliminate duplicates Z: 54 37.224 2.239 0.612 0.530 0.906 0.566 CA 1.519 54 residues pruned to eliminate duplicates Z: 61 37.967 2.148 0.665 0.492 0.900 0.633 CA 1.535 61 residues pruned to eliminate duplicates Z: 81 38.737 2.157 0.560 0.479 0.938 0.613 CA 1.402 81 residues pruned to eliminate duplicates Z: 65 39.143 2.160 0.662 0.479 0.922 0.641 CA 1.510 65 residues pruned to eliminate duplicates Z: 89 41.739 2.128 0.682 0.465 0.909 0.591 CA 1.417 89 residues pruned to eliminate duplicates Z: 69 36.753 2.150 0.602 0.448 0.926 0.603 CA 1.473 69 residues pruned to eliminate duplicates Z: 105 43.519 2.122 0.659 0.449 0.885 0.519 CA 1.444 105 residues pruned to eliminate duplicates Z: 70 39.309 2.158 0.608 0.466 0.957 0.609 CA 1.476 70 residues pruned to eliminate duplicates Z: 84 38.907 2.093 0.677 0.452 0.928 0.602 CA 1.378 84 residues pruned to eliminate duplicates Z: 65 31.647 2.109 0.522 0.448 0.891 0.516 CA 1.460 65 residues pruned to eliminate duplicates Z: 65 39.845 2.146 0.696 0.493 0.938 0.609 CA 1.470 65 residues pruned to eliminate duplicates Z: 57 30.585 2.098 0.667 0.428 0.911 0.607 CA 1.383 57 residues pruned to eliminate duplicates Z: 50 26.085 2.037 0.539 0.424 0.939 0.673 CA 1.371 50 residues pruned to eliminate duplicates Z: 68 37.021 2.146 0.644 0.465 0.910 0.642 CA 1.460 68 residues pruned to eliminate duplicates Z: 25 31.422 2.200 0.705 0.529 1.000 0.708 CA 1.662 25 residues pruned to eliminate duplicates Z: 75 36.257 2.103 0.633 0.446 0.905 0.635 CA 1.433 75 residues pruned to eliminate duplicates Z: 25 24.161 2.095 0.614 0.512 0.958 0.750 CA 1.505 25 residues pruned to eliminate duplicates Z: 81 39.342 2.129 0.623 0.440 0.913 0.575 CA 1.483 81 residues pruned to eliminate duplicates Z: 58 37.605 2.199 0.704 0.500 0.895 0.561 CA 1.485 58 residues pruned to eliminate duplicates Z: 49 28.996 2.098 0.576 0.492 0.958 0.688 CA 1.332 49 residues pruned to eliminate duplicates Z: 56 38.569 2.178 0.735 0.516 0.909 0.600 CA 1.489 56 residues pruned to eliminate duplicates Z: 28 25.264 2.111 0.701 0.445 0.926 0.630 CA 1.547 28 residues pruned to eliminate duplicates Z: 63 36.401 2.143 0.588 0.500 0.952 0.597 CA 1.427 63 residues pruned to eliminate duplicates Z: 71 38.136 2.146 0.583 0.476 0.943 0.671 CA 1.459 71 residues pruned to eliminate duplicates Z: 83 38.439 2.062 0.646 0.453 0.927 0.585 CA 1.417 83 residues pruned to eliminate duplicates Z: 75 40.596 2.140 0.607 0.503 0.946 0.608 CA 1.447 75 residues pruned to eliminate duplicates Z: 64 40.257 2.152 0.702 0.506 0.921 0.587 CA 1.495 64 residues pruned to eliminate duplicates Z: 88 39.029 2.105 0.651 0.471 0.885 0.586 CA 1.401 88 residues pruned to eliminate duplicates Z: 86 41.808 2.133 0.656 0.499 0.929 0.647 CA 1.382 86 residues pruned to eliminate duplicates Z: 49 31.784 2.104 0.654 0.486 0.958 0.667 CA 1.396 49 residues pruned to eliminate duplicates Z: 87 41.408 2.125 0.623 0.457 0.942 0.581 CA 1.436 87 residues pruned to eliminate duplicates Z: 50 43.640 2.228 0.752 0.564 0.959 0.673 CA 1.564 50 residues pruned to eliminate duplicates Z: 71 39.371 2.153 0.601 0.501 0.943 0.614 CA 1.446 71 residues pruned to eliminate duplicates Z: 86 41.513 2.127 0.618 0.481 0.929 0.529 CA 1.434 86 residues pruned to eliminate duplicates Z: 51 28.688 2.036 0.630 0.443 0.920 0.560 CA 1.410 51 residues pruned to eliminate duplicates Z: 35 20.018 1.962 0.447 0.417 0.941 0.618 CA 1.401 46 residues pruned to eliminate duplicates Z: 71 41.944 2.115 0.755 0.506 0.943 0.671 CA 1.425 71 residues pruned to eliminate duplicates Z: 80 41.972 2.142 0.720 0.490 0.924 0.620 CA 1.400 80 residues pruned to eliminate duplicates Z: 21 12.932 2.033 0.512 0.434 0.750 0.750 CA 1.343 21 residues pruned to eliminate duplicates Z: 86 45.842 2.147 0.713 0.507 0.918 0.588 CA 1.463 86 residues pruned to eliminate duplicates Z: 56 33.933 2.066 0.642 0.465 0.982 0.636 CA 1.423 56 residues pruned to eliminate duplicates Z: 49 31.812 2.109 0.588 0.506 0.958 0.792 CA 1.422 49 residues pruned to eliminate duplicates Z: 73 45.109 2.171 0.670 0.531 0.944 0.625 CA 1.506 73 residues pruned to eliminate duplicates Z: 23 14.744 1.959 0.516 0.441 0.955 0.636 CA 1.178 23 residues pruned to eliminate duplicates Z: 22 16.651 2.077 0.628 0.457 0.952 0.619 CA 1.179 22 residues pruned to eliminate duplicates Z: 23 14.949 2.019 0.546 0.397 0.864 0.545 CA 1.319 23 residues pruned to eliminate duplicates Z: 47 22.659 2.100 0.482 0.368 0.870 0.500 CA 1.422 45 residues pruned to eliminate duplicates Z: 7 6.677 1.629 0.709 0.443 1.000 0.500 CB 1.039 7 residues pruned to eliminate duplicates Z: 82 38.457 2.137 0.632 0.471 0.877 0.642 CA 1.439 82 residues pruned to eliminate duplicates Z: 53 35.250 2.115 0.687 0.472 0.942 0.654 CA 1.496 53 residues pruned to eliminate duplicates Z: 23 13.755 1.968 0.560 0.398 0.909 0.682 CA 1.169 23 residues pruned to eliminate duplicates Z: 13 13.548 2.103 0.784 0.475 0.833 0.667 CA 1.284 13 residues pruned to eliminate duplicates Z: 24 15.324 2.041 0.495 0.392 0.957 0.522 CA 1.227 24 residues pruned to eliminate duplicates Z: 18 9.801 1.903 0.595 0.388 0.765 0.529 CA 1.153 18 residues pruned to eliminate duplicates Z: 51 31.533 2.068 0.637 0.468 0.940 0.660 CA 1.447 51 residues pruned to eliminate duplicates Z: 11 12.830 2.075 0.726 0.469 1.000 0.600 CA 1.170 11 residues pruned to eliminate duplicates Z: 33 14.708 2.040 0.404 0.311 0.875 0.406 CA 1.280 33 residues pruned to eliminate duplicates Z: 23 21.168 2.180 0.620 0.487 0.864 0.409 CA 1.499 23 residues pruned to eliminate duplicates Z: 38 20.886 1.968 0.638 0.421 0.838 0.486 CA 1.381 23 residues pruned to eliminate duplicates Z: 10 15.703 1.851 0.872 0.608 1.000 0.667 CA 1.363 10 residues pruned to eliminate duplicates Z: 24 19.323 2.201 0.520 0.492 0.870 0.478 CA 1.396 24 residues pruned to eliminate duplicates Z: 24 22.220 2.170 0.606 0.477 0.913 0.435 CA 1.491 24 residues pruned to eliminate duplicates Z: 31 17.820 2.028 0.633 0.406 0.767 0.433 CA 1.415 31 residues pruned to eliminate duplicates Z: 107 43.096 2.133 0.572 0.458 0.915 0.604 CA 1.423 107 residues pruned to eliminate duplicates Z: 19 15.445 2.134 0.608 0.426 0.944 0.389 CA 1.213 19 residues pruned to eliminate duplicates Z: 36 22.682 2.111 0.709 0.417 0.914 0.543 CA 1.267 36 residues pruned to eliminate duplicates Z: 20 19.823 2.123 0.739 0.502 0.842 0.368 CB 1.460 20 residues pruned to eliminate duplicates Z: 24 20.627 2.176 0.535 0.467 0.870 0.478 CA 1.531 24 residues pruned to eliminate duplicates Z: 37 22.028 2.003 0.612 0.427 0.917 0.500 CA 1.338 37 residues pruned to eliminate duplicates Z: 25 23.073 2.137 0.622 0.429 0.958 0.542 CA 1.526 25 residues pruned to eliminate duplicates Z: 23 11.764 1.895 0.463 0.325 0.818 0.409 CA 1.340 23 residues pruned to eliminate duplicates Z: 65 36.759 2.094 0.617 0.457 0.953 0.625 CA 1.488 65 residues pruned to eliminate duplicates Z: 106 47.693 2.156 0.631 0.444 0.943 0.600 CA 1.487 106 residues pruned to eliminate duplicates Z: 30 17.524 2.076 0.552 0.361 0.828 0.448 CA 1.418 30 residues pruned to eliminate duplicates Z: 17 11.337 1.960 0.402 0.343 0.875 0.375 CB 1.397 17 residues pruned to eliminate duplicates Z: 26 19.332 2.089 0.718 0.454 0.880 0.480 CA 1.282 26 residues pruned to eliminate duplicates Z: 25 20.664 2.130 0.650 0.445 0.833 0.458 CA 1.524 25 residues pruned to eliminate duplicates Z: 31 22.165 2.094 0.586 0.400 0.967 0.533 CA 1.400 31 residues pruned to eliminate duplicates Z: 26 21.733 2.141 0.679 0.456 0.880 0.440 CA 1.438 26 residues pruned to eliminate duplicates Z: 13 7.416 1.829 0.341 0.357 0.750 0.333 CA 1.359 13 residues pruned to eliminate duplicates Z: 6 5.875 1.630 1.251 0.305 0.800 0.400 N 1.112 6 residues pruned to eliminate duplicates Z: 50 26.089 2.098 0.562 0.385 0.837 0.531 CB 1.536 50 residues pruned to eliminate duplicates Z: 43 25.770 2.088 0.541 0.424 0.881 0.476 CB 1.517 43 residues pruned to eliminate duplicates Z: 20 16.759 2.000 0.595 0.465 0.895 0.526 CB 1.395 20 residues pruned to eliminate duplicates Z: 47 29.310 2.106 0.570 0.443 0.913 0.565 CB 1.519 47 residues pruned to eliminate duplicates Z: 57 23.332 1.979 0.518 0.379 0.804 0.536 CB 1.469 57 residues pruned to eliminate duplicates Z: 48 25.597 2.069 0.581 0.414 0.851 0.532 CB 1.468 52 residues pruned to eliminate duplicates Z: 8 5.057 1.667 0.824 0.323 0.571 0.286 CB 1.336 8 residues pruned to eliminate duplicates Z: 32 19.892 1.984 0.636 0.453 0.806 0.516 CB 1.433 26 residues pruned to eliminate duplicates Z: 6 4.777 1.629 1.004 0.274 0.600 0.600 N 1.410 6 residues pruned to eliminate duplicates Z: 57 25.114 2.034 0.428 0.410 0.893 0.625 CB 1.423 57 residues pruned to eliminate duplicates Z: 40 24.232 2.044 0.477 0.437 0.923 0.538 CB 1.486 40 residues pruned to eliminate duplicates Z: 49 23.198 1.994 0.475 0.423 0.896 0.521 CB 1.377 49 residues pruned to eliminate duplicates Z: 43 27.924 2.085 0.565 0.487 0.905 0.595 CB 1.478 43 residues pruned to eliminate duplicates Z: 56 26.923 2.039 0.473 0.442 0.891 0.600 CB 1.440 56 residues pruned to eliminate duplicates Z: 30 26.999 2.137 0.612 0.479 0.931 0.483 CB 1.596 30 residues pruned to eliminate duplicates Z: 30 29.811 2.119 0.628 0.533 0.966 0.621 CB 1.609 30 residues pruned to eliminate duplicates Z: 62 24.210 1.988 0.480 0.391 0.852 0.525 CB 1.386 62 residues pruned to eliminate duplicates Z: 60 26.590 2.055 0.487 0.409 0.847 0.542 CB 1.470 60 residues pruned to eliminate duplicates Z: 31 23.597 2.122 0.464 0.466 0.900 0.600 CB 1.596 31 residues pruned to eliminate duplicates Z: 37 25.208 2.116 0.379 0.442 0.917 0.583 CB 1.667 37 residues pruned to eliminate duplicates Z: 24 20.036 2.090 0.505 0.397 0.913 0.565 CB 1.622 24 residues pruned to eliminate duplicates Z: 49 23.238 2.002 0.449 0.412 0.875 0.604 CB 1.449 49 residues pruned to eliminate duplicates Z: 37 26.122 2.096 0.659 0.484 0.861 0.556 CB 1.477 37 residues pruned to eliminate duplicates Z: 36 25.769 2.076 0.642 0.448 0.914 0.543 CB 1.475 36 residues pruned to eliminate duplicates Z: 23 19.607 2.091 0.570 0.438 0.864 0.591 CB 1.573 23 residues pruned to eliminate duplicates Z: 23 19.567 2.091 0.589 0.452 0.864 0.591 CB 1.527 23 residues pruned to eliminate duplicates Z: 44 25.060 2.035 0.611 0.452 0.860 0.535 CB 1.423 44 residues pruned to eliminate duplicates Z: 47 22.291 2.004 0.569 0.456 0.761 0.543 CB 1.436 47 residues pruned to eliminate duplicates Z: 26 17.697 2.020 0.521 0.395 0.840 0.560 CB 1.533 26 residues pruned to eliminate duplicates Z: 24 19.786 2.099 0.560 0.423 0.870 0.522 CB 1.570 24 residues pruned to eliminate duplicates Z: 60 25.854 2.017 0.543 0.458 0.831 0.508 CB 1.360 61 residues pruned to eliminate duplicates Z: 6 2.611 1.417 0.417 0.415 0.800 0.600 N 0.794 6 residues pruned to eliminate duplicates Z: 22 20.120 2.118 0.544 0.455 0.905 0.476 CB 1.554 22 residues pruned to eliminate duplicates Z: 28 12.705 1.894 0.333 0.331 0.815 0.519 CB 1.430 28 residues pruned to eliminate duplicates Z: 26 14.642 1.987 0.474 0.366 0.800 0.480 CB 1.443 26 residues pruned to eliminate duplicates Z: 24 10.332 1.855 0.241 0.351 0.870 0.652 CB 1.264 24 residues pruned to eliminate duplicates Z: 24 20.378 2.077 0.535 0.429 0.913 0.522 CB 1.571 24 residues pruned to eliminate duplicates Z: 7 5.458 1.637 0.548 0.375 0.833 0.500 CA 1.207 7 residues pruned to eliminate duplicates Z: 9 6.019 1.777 0.340 0.331 0.750 0.375 CB 1.433 9 residues pruned to eliminate duplicates Z: 18 7.577 1.762 0.232 0.386 0.824 0.647 CB 1.161 18 residues pruned to eliminate duplicates Z: 19 8.502 1.833 0.237 0.296 0.889 0.556 CB 1.248 19 residues pruned to eliminate duplicates Z: 20 8.068 1.811 0.265 0.272 0.789 0.474 CB 1.327 20 residues pruned to eliminate duplicates Z: 10 5.470 1.819 0.266 0.234 0.778 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 6.459 1.934 0.356 0.261 0.875 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 57 27.176 2.039 0.492 0.422 0.893 0.536 CB 1.449 57 residues pruned to eliminate duplicates Z: 9 8.244 1.776 0.363 0.494 1.000 0.625 CA 1.211 9 residues pruned to eliminate duplicates Z: 20 9.779 1.828 0.367 0.291 0.895 0.526 CB 1.268 20 residues pruned to eliminate duplicates Z: 45 20.163 1.948 0.583 0.379 0.795 0.568 CB 1.410 45 residues pruned to eliminate duplicates Z: 33 18.251 2.000 0.422 0.401 0.844 0.656 CB 1.492 33 residues pruned to eliminate duplicates Z: 9 5.658 1.746 0.100 0.543 0.875 0.875 CA 1.142 9 residues pruned to eliminate duplicates Z: 16 8.699 1.857 0.472 0.335 0.867 0.600 CB 1.135 16 residues pruned to eliminate duplicates Z: 14 11.449 1.871 0.826 0.435 0.923 0.538 CA 1.076 14 residues pruned to eliminate duplicates Z: 16 11.989 1.945 0.605 0.348 0.800 0.533 CA 1.461 11 residues pruned to eliminate duplicates Z: 6 2.130 1.352 0.315 0.258 1.000 0.200 CA 0.708 6 residues pruned to eliminate duplicates Z: 13 15.211 2.129 0.839 0.427 0.917 0.500 CA 1.320 13 residues pruned to eliminate duplicates Z: 17 14.158 1.998 0.721 0.413 0.875 0.500 CA 1.289 23 residues pruned to eliminate duplicates Z: 6 3.939 1.493 0.486 0.466 0.800 0.800 N 1.028 6 residues pruned to eliminate duplicates Z: 11 10.621 2.162 0.641 0.389 0.800 0.500 CA 1.332 11 residues pruned to eliminate duplicates Z: 13 12.627 1.996 0.626 0.431 0.917 0.417 CA 1.316 13 residues pruned to eliminate duplicates Z: 17 11.787 1.971 0.582 0.392 0.812 0.500 CA 1.304 17 residues pruned to eliminate duplicates Z: 14 6.934 1.683 0.600 0.375 0.846 0.231 CB 0.964 13 residues pruned to eliminate duplicates Z: 6 4.089 1.691 0.743 0.428 0.800 0.600 CA 0.836 6 residues pruned to eliminate duplicates Z: 16 14.802 2.034 0.665 0.520 0.867 0.533 CA 1.277 16 residues pruned to eliminate duplicates Z: 80 36.740 1.996 0.724 0.485 0.899 0.570 CA 1.356 80 residues pruned to eliminate duplicates Z: 31 17.960 1.955 0.513 0.437 0.900 0.500 CB 1.315 31 residues pruned to eliminate duplicates Z: 33 20.935 1.970 0.750 0.438 0.844 0.469 CB 1.357 33 residues pruned to eliminate duplicates Z: 15 17.238 2.001 0.773 0.594 0.857 0.571 CA 1.385 15 residues pruned to eliminate duplicates Z: 26 18.558 2.012 0.527 0.508 0.880 0.400 CB 1.362 26 residues pruned to eliminate duplicates Z: 14 16.188 2.065 0.713 0.570 0.846 0.538 CA 1.402 14 residues pruned to eliminate duplicates Z: 16 13.301 1.963 0.617 0.487 0.867 0.533 CA 1.265 16 residues pruned to eliminate duplicates Z: 27 17.270 1.945 0.505 0.405 0.962 0.538 CB 1.329 27 residues pruned to eliminate duplicates Z: 19 12.524 1.833 0.681 0.463 0.833 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 16 10.748 1.903 0.499 0.444 0.800 0.467 CA 1.289 16 residues pruned to eliminate duplicates Z: 34 15.026 1.923 0.407 0.410 0.848 0.303 CB 1.251 34 residues pruned to eliminate duplicates Z: 30 14.805 1.960 0.475 0.397 0.828 0.448 CA 1.281 30 residues pruned to eliminate duplicates Z: 15 9.807 1.978 0.387 0.365 0.857 0.500 CA 1.289 15 residues pruned to eliminate duplicates Z: 30 14.200 1.870 0.514 0.431 0.862 0.345 CB 1.161 30 residues pruned to eliminate duplicates Z: 65 30.607 2.002 0.657 0.476 0.875 0.578 CA 1.350 65 residues pruned to eliminate duplicates Z: 43 24.575 1.949 0.777 0.449 0.881 0.476 CB 1.310 43 residues pruned to eliminate duplicates Z: 11 7.578 1.897 0.419 0.426 0.900 0.300 CB 1.068 11 residues pruned to eliminate duplicates Z: 12 8.527 2.074 0.284 0.467 0.818 0.273 CA 1.221 12 residues pruned to eliminate duplicates Z: 13 12.071 1.952 0.637 0.465 0.917 0.417 CB 1.232 13 residues pruned to eliminate duplicates Z: 12 10.066 2.042 0.378 0.533 0.818 0.455 CA 1.276 12 residues pruned to eliminate duplicates Z: 63 33.477 2.055 0.675 0.498 0.903 0.548 CA 1.371 63 residues pruned to eliminate duplicates Z: 17 20.049 2.056 0.871 0.574 0.938 0.500 CA 1.294 17 residues pruned to eliminate duplicates Z: 14 6.810 1.787 0.521 0.310 0.769 0.308 CA 1.116 14 residues pruned to eliminate duplicates Z: 59 31.190 2.018 0.649 0.497 0.897 0.552 CA 1.378 59 residues pruned to eliminate duplicates Z: 19 14.707 1.979 0.642 0.455 0.889 0.389 CB 1.256 19 residues pruned to eliminate duplicates Z: 29 21.609 1.997 0.739 0.499 0.857 0.536 CB 1.373 29 residues pruned to eliminate duplicates Z: 20 12.814 1.938 0.528 0.493 0.895 0.579 CB 1.118 20 residues pruned to eliminate duplicates Z: 23 14.716 2.017 0.579 0.517 0.818 0.409 CB 1.184 23 residues pruned to eliminate duplicates Z: 19 15.006 2.017 0.576 0.551 0.889 0.667 CB 1.191 19 residues pruned to eliminate duplicates Z: 12 13.750 2.021 0.808 0.636 0.818 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 6 18.948 2.216 0.949 0.750 1.000 0.600 CB 1.570 6 residues pruned to eliminate duplicates Z: 10 13.236 2.062 0.641 0.639 0.889 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 43 23.752 1.972 0.663 0.542 0.810 0.619 CB 1.325 43 residues pruned to eliminate duplicates Z: 58 30.092 1.997 0.690 0.501 0.877 0.561 CB 1.344 58 residues pruned to eliminate duplicates Z: 53 32.958 2.014 0.779 0.521 0.923 0.558 CB 1.354 53 residues pruned to eliminate duplicates Z: 33 23.264 1.972 0.777 0.506 0.906 0.531 CB 1.288 33 residues pruned to eliminate duplicates Z: 63 27.916 1.975 0.588 0.474 0.871 0.548 CB 1.333 63 residues pruned to eliminate duplicates Z: 52 32.807 2.012 0.761 0.540 0.902 0.667 CB 1.382 52 residues pruned to eliminate duplicates Z: 51 33.055 2.028 0.712 0.549 0.900 0.600 CB 1.427 51 residues pruned to eliminate duplicates Z: 39 26.742 2.008 0.667 0.488 0.921 0.632 CA 1.425 39 residues pruned to eliminate duplicates Z: 60 31.242 1.984 0.654 0.505 0.932 0.644 CB 1.324 60 residues pruned to eliminate duplicates Z: 59 32.734 2.013 0.660 0.509 0.914 0.586 CA 1.395 59 residues pruned to eliminate duplicates Z: 40 28.117 1.974 0.673 0.498 0.949 0.667 CB 1.440 40 residues pruned to eliminate duplicates Z: 44 22.719 1.922 0.661 0.456 0.907 0.558 CB 1.251 44 residues pruned to eliminate duplicates Z: 15 15.337 1.944 0.697 0.484 0.929 0.500 CA 1.360 15 residues pruned to eliminate duplicates Z: 42 23.164 1.982 0.487 0.464 0.927 0.585 CA 1.374 42 residues pruned to eliminate duplicates Z: 52 34.659 2.014 0.748 0.544 0.961 0.588 CA 1.374 52 residues pruned to eliminate duplicates Z: 39 26.519 2.024 0.580 0.489 0.974 0.526 CB 1.396 39 residues pruned to eliminate duplicates Z: 51 28.591 1.931 0.710 0.496 0.900 0.540 CB 1.366 51 residues pruned to eliminate duplicates Z: 13 15.529 2.049 0.509 0.474 1.000 0.333 CA 1.489 13 residues pruned to eliminate duplicates Z: 40 27.031 1.998 0.731 0.492 0.949 0.462 CB 1.329 40 residues pruned to eliminate duplicates Z: 40 26.743 1.996 0.622 0.507 0.974 0.641 CB 1.348 40 residues pruned to eliminate duplicates Z: 58 31.198 2.004 0.731 0.496 0.912 0.614 CB 1.310 58 residues pruned to eliminate duplicates Z: 40 24.876 2.007 0.552 0.500 0.923 0.538 CA 1.385 40 residues pruned to eliminate duplicates Z: 53 29.587 1.961 0.780 0.526 0.846 0.635 CA 1.354 53 residues pruned to eliminate duplicates Z: 60 34.313 2.023 0.673 0.533 0.932 0.661 CB 1.371 60 residues pruned to eliminate duplicates Z: 41 25.181 1.980 0.747 0.461 0.900 0.625 CB 1.331 41 residues pruned to eliminate duplicates Z: 60 33.235 2.015 0.589 0.501 0.949 0.610 CA 1.422 60 residues pruned to eliminate duplicates Z: 40 26.728 1.985 0.719 0.506 0.923 0.615 CB 1.350 40 residues pruned to eliminate duplicates Z: 38 22.818 1.959 0.530 0.484 0.919 0.595 CB 1.383 38 residues pruned to eliminate duplicates Z: 38 22.659 1.924 0.604 0.442 0.946 0.622 CA 1.355 38 residues pruned to eliminate duplicates Z: 39 27.967 1.985 0.688 0.495 0.974 0.632 CA 1.398 39 residues pruned to eliminate duplicates Z: 26 22.767 1.993 0.717 0.542 0.960 0.720 CA 1.331 26 residues pruned to eliminate duplicates Z: 40 26.662 1.991 0.659 0.487 0.949 0.538 CB 1.379 40 residues pruned to eliminate duplicates Z: 39 28.235 2.023 0.678 0.507 0.947 0.658 CB 1.415 39 residues pruned to eliminate duplicates Z: 26 21.715 1.997 0.648 0.539 0.960 0.720 CB 1.323 26 residues pruned to eliminate duplicates Z: 26 21.653 1.977 0.614 0.572 0.920 0.760 CA 1.375 26 residues pruned to eliminate duplicates Z: 38 24.518 1.957 0.581 0.527 0.919 0.622 CA 1.380 38 residues pruned to eliminate duplicates Z: 27 22.244 1.950 0.629 0.540 0.962 0.808 CB 1.374 27 residues pruned to eliminate duplicates Z: 39 26.803 2.012 0.629 0.524 0.947 0.605 CA 1.367 39 residues pruned to eliminate duplicates Z: 26 21.619 1.943 0.667 0.568 0.960 0.840 CA 1.303 26 residues pruned to eliminate duplicates Z: 51 36.815 2.026 0.721 0.589 0.980 0.680 CA 1.399 51 residues pruned to eliminate duplicates Z: 39 22.980 1.996 0.491 0.485 0.921 0.658 CA 1.380 39 residues pruned to eliminate duplicates Z: 38 27.554 2.007 0.607 0.525 0.973 0.595 CA 1.408 38 residues pruned to eliminate duplicates Z: 47 28.936 2.035 0.595 0.541 0.913 0.674 CA 1.382 47 residues pruned to eliminate duplicates Z: 32 21.049 1.911 0.673 0.412 0.968 0.710 CA 1.339 32 residues pruned to eliminate duplicates Z: 62 33.025 2.000 0.604 0.538 0.934 0.672 CA 1.359 62 residues pruned to eliminate duplicates Z: 48 27.516 1.979 0.512 0.526 0.979 0.702 CA 1.336 48 residues pruned to eliminate duplicates Z: 22 18.377 2.037 0.486 0.503 0.952 0.667 CA 1.387 22 residues pruned to eliminate duplicates Z: 12 10.668 1.979 0.358 0.479 0.909 0.636 CA 1.345 12 residues pruned to eliminate duplicates Z: 51 25.289 1.986 0.549 0.476 0.880 0.580 CA 1.353 51 residues pruned to eliminate duplicates Z: 102 35.471 1.964 0.545 0.457 0.861 0.554 CB 1.411 115 residues pruned to eliminate duplicates Z: 42 20.750 2.044 0.512 0.350 0.829 0.488 CA 1.488 42 residues pruned to eliminate duplicates Z: 61 32.299 2.023 0.561 0.485 0.917 0.683 CA 1.463 61 residues pruned to eliminate duplicates Z: 66 26.374 1.978 0.444 0.427 0.908 0.600 CA 1.361 66 residues pruned to eliminate duplicates Z: 66 25.797 1.993 0.459 0.428 0.862 0.615 CA 1.376 66 residues pruned to eliminate duplicates Z: 67 28.567 1.967 0.564 0.438 0.894 0.515 CA 1.364 67 residues pruned to eliminate duplicates Z: 24 18.412 1.981 0.519 0.486 0.913 0.609 CB 1.417 24 residues pruned to eliminate duplicates Z: 64 28.895 1.978 0.420 0.479 0.952 0.556 CA 1.390 64 residues pruned to eliminate duplicates Z: 69 33.358 2.003 0.572 0.460 0.926 0.588 CA 1.444 69 residues pruned to eliminate duplicates Z: 66 33.543 2.019 0.594 0.468 0.938 0.600 CA 1.424 66 residues pruned to eliminate duplicates Z: 21 12.576 1.857 0.486 0.390 0.800 0.650 CA 1.431 21 residues pruned to eliminate duplicates Z: 41 23.740 2.027 0.564 0.420 0.900 0.575 CA 1.429 41 residues pruned to eliminate duplicates Z: 72 31.353 2.026 0.566 0.448 0.901 0.563 CA 1.372 72 residues pruned to eliminate duplicates Z: 68 29.987 1.996 0.547 0.412 0.896 0.522 CB 1.452 68 residues pruned to eliminate duplicates Z: 93 40.057 2.027 0.582 0.491 0.924 0.652 CA 1.423 93 residues pruned to eliminate duplicates Z: 57 29.998 2.022 0.537 0.456 0.946 0.661 CA 1.425 57 residues pruned to eliminate duplicates Z: 72 33.591 2.013 0.576 0.456 0.930 0.648 CA 1.414 72 residues pruned to eliminate duplicates Z: 67 29.190 1.996 0.556 0.416 0.894 0.561 CA 1.412 67 residues pruned to eliminate duplicates Z: 22 18.741 2.089 0.636 0.363 0.905 0.619 CA 1.533 22 residues pruned to eliminate duplicates Z: 18 14.389 2.082 0.651 0.321 0.882 0.353 CA 1.402 18 residues pruned to eliminate duplicates Z: 30 17.459 2.058 0.555 0.310 0.862 0.552 CA 1.451 30 residues pruned to eliminate duplicates Z: 43 24.337 1.984 0.605 0.402 0.929 0.595 CB 1.409 43 residues pruned to eliminate duplicates Z: 23 16.862 2.039 0.628 0.412 0.864 0.727 CA 1.375 23 residues pruned to eliminate duplicates Z: 73 31.768 1.994 0.519 0.458 0.944 0.639 CB 1.367 73 residues pruned to eliminate duplicates Z: 9 6.230 1.995 0.373 0.419 0.875 0.500 CB 1.000 9 residues pruned to eliminate duplicates Z: 28 20.865 2.109 0.566 0.437 0.852 0.556 CB 1.523 28 residues pruned to eliminate duplicates Z: 19 10.958 2.060 0.384 0.364 0.778 0.444 CB 1.349 19 residues pruned to eliminate duplicates Z: 68 31.394 1.990 0.614 0.433 0.925 0.612 CA 1.383 68 residues pruned to eliminate duplicates Z: 9 6.605 1.921 0.215 0.449 0.875 0.375 CB 1.205 9 residues pruned to eliminate duplicates Z: 85 37.006 2.046 0.573 0.447 0.917 0.595 CB 1.445 85 residues pruned to eliminate duplicates Z: 30 17.547 2.012 0.576 0.399 0.828 0.586 CB 1.382 30 residues pruned to eliminate duplicates Z: 29 22.216 2.084 0.516 0.441 0.929 0.607 CB 1.521 29 residues pruned to eliminate duplicates Z: 29 19.275 2.087 0.494 0.404 0.929 0.536 CB 1.392 29 residues pruned to eliminate duplicates Z: 29 17.253 2.100 0.449 0.408 0.857 0.500 CB 1.376 29 residues pruned to eliminate duplicates Z: 28 17.161 2.063 0.414 0.393 0.852 0.519 CA 1.488 28 residues pruned to eliminate duplicates Z: 21 17.826 2.081 0.651 0.397 0.950 0.550 CB 1.362 21 residues pruned to eliminate duplicates Z: 8 5.976 1.911 0.268 0.275 0.857 0.571 O 1.404 8 residues pruned to eliminate duplicates Z: 29 18.665 2.088 0.557 0.375 0.929 0.607 CB 1.335 29 residues pruned to eliminate duplicates Z: 22 20.913 2.076 0.792 0.422 0.857 0.381 CB 1.551 22 residues pruned to eliminate duplicates Z: 21 21.773 2.152 0.748 0.431 0.900 0.500 CB 1.544 21 residues pruned to eliminate duplicates Z: 25 16.015 1.979 0.558 0.424 0.875 0.458 CB 1.310 25 residues pruned to eliminate duplicates Z: 23 22.934 2.104 0.759 0.436 0.909 0.545 CB 1.551 23 residues pruned to eliminate duplicates Z: 20 19.534 2.172 0.685 0.430 0.842 0.474 CB 1.563 20 residues pruned to eliminate duplicates Z: 19 18.397 2.151 0.556 0.514 0.833 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 22 16.855 2.095 0.587 0.423 0.857 0.429 CB 1.397 22 residues pruned to eliminate duplicates Z: 12 21.290 2.175 0.652 0.633 1.000 0.636 CB 1.578 12 residues pruned to eliminate duplicates Z: 14 14.016 2.142 0.644 0.456 0.846 0.308 CA 1.365 14 residues pruned to eliminate duplicates Z: 20 22.382 2.172 0.897 0.476 0.842 0.474 CB 1.516 20 residues pruned to eliminate duplicates Z: 27 16.515 1.852 0.788 0.415 0.885 0.538 CB 1.208 27 residues pruned to eliminate duplicates Z: 11 26.842 2.251 0.957 0.714 1.000 0.700 CB 1.587 11 residues pruned to eliminate duplicates Z: 22 23.067 2.166 0.651 0.567 0.857 0.619 CB 1.540 22 residues pruned to eliminate duplicates Z: 15 15.338 2.081 0.606 0.572 0.786 0.500 CB 1.457 15 residues pruned to eliminate duplicates Z: 14 13.949 2.091 0.565 0.634 0.769 0.692 CB 1.354 14 residues pruned to eliminate duplicates Z: 39 27.765 2.060 0.625 0.545 0.868 0.605 CB 1.483 39 residues pruned to eliminate duplicates Z: 26 30.647 2.123 0.760 0.661 0.880 0.720 CB 1.606 26 residues pruned to eliminate duplicates Z: 34 20.746 1.974 0.511 0.497 0.848 0.576 CB 1.430 34 residues pruned to eliminate duplicates Z: 13 18.267 2.041 1.024 0.596 0.833 0.583 CB 1.397 13 residues pruned to eliminate duplicates Z: 19 15.781 1.934 0.413 0.593 0.833 0.556 CA 1.495 19 residues pruned to eliminate duplicates Z: 16 16.883 1.904 0.644 0.599 0.867 0.600 CA 1.462 16 residues pruned to eliminate duplicates Z: 23 14.421 1.922 0.448 0.506 0.727 0.545 CA 1.511 23 residues pruned to eliminate duplicates Z: 23 19.887 1.928 0.642 0.548 0.864 0.545 CA 1.480 23 residues pruned to eliminate duplicates Z: 30 29.495 2.051 0.712 0.614 0.931 0.724 CB 1.504 30 residues pruned to eliminate duplicates Z: 12 23.330 2.068 1.259 0.676 0.909 0.727 CA 1.409 12 residues pruned to eliminate duplicates Z: 19 19.711 1.986 0.853 0.498 0.889 0.556 CA 1.422 19 residues pruned to eliminate duplicates Z: 26 18.596 1.955 0.703 0.448 0.800 0.440 CB 1.473 26 residues pruned to eliminate duplicates Z: 14 9.903 1.770 0.598 0.431 0.769 0.538 N 1.356 14 residues pruned to eliminate duplicates Z: 11 7.642 1.777 0.580 0.389 0.800 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 15 13.389 1.809 0.809 0.441 0.857 0.500 CB 1.356 14 residues pruned to eliminate duplicates Z: 6 2.981 1.551 0.359 0.509 0.600 0.200 CB 1.045 6 residues pruned to eliminate duplicates Z: 20 19.907 1.921 0.723 0.562 0.895 0.632 CB 1.452 20 residues pruned to eliminate duplicates Z: 35 28.051 1.983 0.737 0.558 0.882 0.618 CB 1.496 35 residues pruned to eliminate duplicates Z: 14 8.067 1.755 0.524 0.407 0.692 0.308 N 1.333 14 residues pruned to eliminate duplicates Z: 17 15.277 2.004 0.474 0.460 0.875 0.562 CB 1.538 17 residues pruned to eliminate duplicates Z: 23 14.753 1.876 0.421 0.440 0.864 0.455 CB 1.453 23 residues pruned to eliminate duplicates Z: 17 16.157 2.026 0.530 0.426 0.875 0.438 CB 1.609 17 residues pruned to eliminate duplicates Z: 23 14.646 1.908 0.520 0.355 0.864 0.364 CB 1.459 23 residues pruned to eliminate duplicates Z: 18 14.395 1.934 0.701 0.398 0.765 0.412 CB 1.545 17 residues pruned to eliminate duplicates Z: 11 11.535 1.928 0.509 0.569 0.800 0.400 CA 1.466 12 residues pruned to eliminate duplicates Z: 7 6.643 1.953 0.380 0.408 0.833 0.500 CA 1.330 7 residues pruned to eliminate duplicates Z: 16 21.815 2.065 0.669 0.511 1.000 0.467 CB 1.616 16 residues pruned to eliminate duplicates Z: 6 2.903 1.761 0.168 0.287 0.600 0.400 CA 1.336 6 residues pruned to eliminate duplicates Z: 16 16.299 2.027 0.371 0.512 1.000 0.800 CA 1.496 16 residues pruned to eliminate duplicates Z: 18 17.799 1.972 0.761 0.450 0.882 0.706 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 15.379 1.976 0.485 0.480 0.938 0.625 CA 1.426 17 residues pruned to eliminate duplicates Z: 17 18.656 2.019 0.645 0.473 0.938 0.688 CB 1.539 16 residues pruned to eliminate duplicates 533 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 9 D: 7 E: 119 F: 111 G: 80 H: 93 I: 76 J: 17 CC for partial structure against native data = 35.20 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.404, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.725 for dens.mod. cycle 2 = 0.301, Contrast = 0.554, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.767 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 0.711 0.730 0.723 0.682 0.652 0.661 0.642 0.613 0.600 0.588 0.869 0.890 0.897 0.852 0.816 0.830 0.872 0.848 0.758 0.725 N 5071 5015 5093 5032 5069 5009 5355 5091 4824 4827 Estimated mean FOM = 0.661 Pseudo-free CC = 68.88 % Best trace (cycle 3 with CC 36.69%) was saved as ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 8.1 - FFTs and peak-searches 24.6 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1835.2 - Tripeptide search 12703.2 - Chain tracing 0.0 - NCS analysis 49.5 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 04:02:01 Total time: 14622.23 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 244.98 Used memory is bytes: 25802800