null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:15:29 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: ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.ins Phases from ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.phi Native data from ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.hkl Listing output to ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.lst Phases output to ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.phs Poly-Ala trace output to ./2afb-2.0-parrot-noncs/2afb-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: H 3 2 Allowed origin shift code: 10 45457 Reflections read from file ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.phi 45457 Reflections read from file ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.hkl 45457 Unique data, highest resolution = 2.050 Angstroms Anisotropic scaling: intensities multiplied by 0.000033h^2 +0.000033k^2 -0.000005l^2 +0.000000kl +0.000000hl +0.000033hk 58 Reflections with d > 2.250 and 0 in range 2.250 > d > 2.050 added Density sharpening factor set to 0.68 Fourier grid = 256 x 256 x 60 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.790 = 0.270, Contrast = 0.133, Connect. = 0.544 for dens.mod. cycle 1 = 0.274, Contrast = 0.272, Connect. = 0.553 for dens.mod. cycle 2 = 0.280, Contrast = 0.417, Connect. = 0.632 for dens.mod. cycle 3 = 0.284, Contrast = 0.486, Connect. = 0.665 for dens.mod. cycle 4 = 0.289, Contrast = 0.523, Connect. = 0.683 for dens.mod. cycle 5 = 0.298, Contrast = 0.552, Connect. = 0.696 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.700 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.711 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4765 peaks > 0.5 sigma used to seed fragment search Space for about 812 unique residues taking solvent into account 747 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.945 1.956 0.541 0.894 0.900 0.800 CB 1.333 B: 16 13.124 1.742 0.350 0.925 1.000 0.933 CA 1.011 C: 13 20.159 1.824 0.913 0.906 0.917 0.583 CB 1.294 11 residues pruned to eliminate duplicates D: 9 7.520 1.536 0.492 0.481 0.875 0.375 CA 1.352 E: 9 6.758 1.759 0.773 0.355 0.875 0.250 CA 1.024 F: 7 9.315 1.790 0.215 0.869 1.000 1.000 CB 1.277 7 residues pruned to eliminate duplicates G: 11 14.443 1.752 0.802 0.923 1.000 0.900 CB 1.017 H: 8 5.699 1.675 0.056 0.861 1.000 0.714 CB 0.894 8 residues pruned to eliminate duplicates I: 8 8.824 1.450 0.510 0.896 1.000 1.000 N 1.092 J: 6 12.658 1.886 0.773 0.851 1.000 0.800 CA 1.253 K: 13 18.753 1.822 0.580 0.910 1.000 0.917 CB 1.333 13 residues pruned to eliminate duplicates L: 8 9.370 1.812 0.841 0.622 0.857 0.571 CB 1.104 6 residues pruned to eliminate duplicates M: 7 7.991 1.763 0.196 0.600 1.000 0.667 CA 1.407 N: 11 14.726 1.766 0.678 0.902 0.900 0.600 CA 1.245 O: 9 8.304 1.398 0.701 0.812 0.875 0.625 CA 1.075 P: 10 14.126 1.782 0.565 0.896 1.000 0.778 CA 1.209 Q: 10 6.537 1.602 0.446 0.335 0.889 0.556 CB 1.268 10 residues pruned to eliminate duplicates R: 11 10.937 1.763 0.676 0.474 0.800 0.700 N 1.503 9 residues pruned to eliminate duplicates S: 8 8.766 1.743 0.581 0.669 0.857 0.714 CA 1.200 T: 11 11.008 1.663 0.673 0.782 1.000 0.700 CB 0.976 11 residues pruned to eliminate duplicates U: 6 7.552 1.737 0.484 0.436 1.000 0.600 CB 1.400 6 residues pruned to eliminate duplicates V: 13 17.049 1.758 0.924 0.884 1.000 0.833 CB 1.051 13 residues pruned to eliminate duplicates W: 12 8.629 1.508 0.634 0.833 1.000 0.818 CA 0.792 10 residues pruned to eliminate duplicates X: 18 15.015 1.680 0.756 0.848 0.882 0.647 CB 1.038 12 residues pruned to eliminate duplicates Y: 9 6.986 1.770 0.143 0.540 0.875 0.500 CB 1.342 8 residues pruned to eliminate duplicates Z: 24 15.614 1.783 0.617 0.413 0.957 0.522 CA 1.294 11 residues pruned to eliminate duplicates Z: 12 10.209 1.764 0.415 0.847 0.909 0.909 CA 1.007 12 residues pruned to eliminate duplicates Z: 18 12.181 1.656 0.520 0.879 0.941 0.647 CB 0.904 18 residues pruned to eliminate duplicates Z: 15 14.899 1.772 0.321 0.890 1.000 0.857 CB 1.224 7 residues pruned to eliminate duplicates Z: 9 5.479 1.603 0.486 0.454 0.750 0.375 CA 1.136 9 residues pruned to eliminate duplicates Z: 11 10.002 1.564 0.609 0.416 1.000 0.600 CB 1.373 11 residues pruned to eliminate duplicates Z: 17 9.910 1.555 0.364 0.797 0.875 0.562 CB 1.030 Z: 11 21.677 1.979 1.096 0.894 0.900 0.700 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 11.068 1.675 0.909 0.914 1.000 0.900 CB 0.774 Z: 8 3.772 1.638 0.573 0.307 0.714 0.429 CB 0.959 Z: 19 15.255 1.765 0.377 0.844 1.000 0.722 CB 1.101 17 residues pruned to eliminate duplicates Z: 10 4.671 1.610 0.227 0.404 1.000 0.556 CB 0.872 Z: 11 7.438 1.599 0.434 0.483 0.800 0.500 CA 1.304 11 residues pruned to eliminate duplicates Z: 10 10.083 1.704 0.425 0.860 1.000 0.889 CA 1.017 10 residues pruned to eliminate duplicates Z: 13 16.771 1.828 0.408 0.898 1.000 0.917 CB 1.345 14 residues pruned to eliminate duplicates Z: 18 12.170 1.509 0.505 0.659 1.000 0.765 CA 1.121 Z: 13 18.448 1.859 0.542 0.937 1.000 0.833 CA 1.293 13 residues pruned to eliminate duplicates Z: 6 4.527 1.265 0.257 0.773 1.000 0.600 N 1.000 Z: 24 12.890 1.751 0.623 0.476 0.913 0.478 CB 1.061 11 residues pruned to eliminate duplicates Z: 9 11.375 1.857 0.653 0.631 0.875 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 13 16.215 1.669 0.958 0.934 1.000 0.750 CB 0.999 11 residues pruned to eliminate duplicates Z: 15 10.965 1.592 0.214 0.913 1.000 1.000 CB 1.073 16 residues pruned to eliminate duplicates Z: 7 6.368 1.570 0.731 0.624 0.833 0.667 CB 1.021 Z: 14 14.254 1.856 0.495 0.892 1.000 0.769 CB 1.024 14 residues pruned to eliminate duplicates Z: 8 3.175 1.588 0.364 0.287 0.571 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 12.730 1.531 0.736 0.866 1.000 0.700 CB 1.109 Z: 7 3.917 1.552 0.569 0.727 1.000 0.667 CB 0.536 Z: 18 19.492 1.752 0.651 0.917 1.000 0.706 CB 1.154 21 residues pruned to eliminate duplicates Z: 12 6.514 1.652 0.428 0.878 1.000 0.818 CB 0.604 Z: 16 5.490 1.609 0.461 0.341 0.800 0.400 CA 0.895 7 residues pruned to eliminate duplicates Z: 20 14.744 1.604 0.679 0.870 1.000 0.632 CA 0.916 17 residues pruned to eliminate duplicates Z: 16 7.616 1.493 0.516 0.518 0.933 0.600 CB 0.914 Z: 8 5.995 1.564 1.035 0.897 0.857 0.714 CB 0.595 8 residues pruned to eliminate duplicates Z: 7 7.620 1.488 0.322 0.827 1.000 0.833 N 1.192 7 residues pruned to eliminate duplicates Z: 10 6.024 1.469 0.040 0.896 1.000 0.889 CA 0.941 10 residues pruned to eliminate duplicates Z: 12 17.269 1.835 0.637 0.871 1.000 0.545 CA 1.264 12 residues pruned to eliminate duplicates Z: 6 4.348 1.542 0.567 0.808 1.000 0.800 CB 0.615 Z: 27 16.807 1.745 0.657 0.634 0.846 0.654 CB 1.189 30 residues pruned to eliminate duplicates Z: 21 20.783 1.651 0.743 0.893 1.000 0.800 CB 1.160 19 residues pruned to eliminate duplicates Z: 15 9.186 1.733 0.787 0.461 0.857 0.571 CB 0.962 5 residues pruned to eliminate duplicates Z: 7 8.120 1.626 0.524 0.866 1.000 1.000 CB 0.979 7 residues pruned to eliminate duplicates Z: 23 7.721 1.695 0.251 0.351 0.818 0.409 CB 1.114 8 residues pruned to eliminate duplicates Z: 9 4.599 1.372 -0.017 0.887 1.000 0.625 CA 0.869 9 residues pruned to eliminate duplicates Z: 6 3.839 1.584 0.991 0.538 0.800 0.600 CB 0.656 4 residues pruned to eliminate duplicates Z: 12 15.205 1.683 0.899 0.899 1.000 0.818 CA 1.025 12 residues pruned to eliminate duplicates Z: 14 9.955 1.715 0.485 0.440 0.846 0.615 CB 1.364 15 residues pruned to eliminate duplicates Z: 8 6.976 1.524 0.325 0.853 1.000 0.857 CB 0.964 8 residues pruned to eliminate duplicates Z: 9 5.024 1.494 0.689 0.395 0.875 0.250 N 0.898 Z: 6 2.586 1.602 0.272 0.866 0.800 0.800 CB 0.519 6 residues pruned to eliminate duplicates Z: 10 8.705 1.685 0.455 0.926 1.000 1.000 CB 0.830 9 residues pruned to eliminate duplicates Z: 17 20.384 1.730 0.813 0.935 1.000 0.938 CA 1.132 17 residues pruned to eliminate duplicates Z: 6 4.446 1.632 0.320 0.413 1.000 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 13 16.303 1.807 0.898 0.864 0.917 0.667 CB 1.097 13 residues pruned to eliminate duplicates Z: 13 10.782 1.648 0.617 0.925 1.000 1.000 CB 0.820 13 residues pruned to eliminate duplicates Z: 9 6.391 1.304 0.456 0.790 1.000 0.625 CB 0.922 Z: 6 3.221 1.569 -0.298 0.655 0.800 0.800 O 1.415 Z: 7 15.474 1.719 1.042 0.845 1.000 0.667 CA 1.338 6 residues pruned to eliminate duplicates Z: 7 8.362 1.535 0.932 0.752 1.000 0.833 CB 0.920 8 residues pruned to eliminate duplicates Z: 8 3.132 1.450 0.393 0.214 0.714 0.429 C 1.150 Z: 15 8.566 1.635 0.361 0.466 0.929 0.500 CA 1.147 6 residues pruned to eliminate duplicates Z: 10 4.461 1.555 0.415 0.497 0.778 0.556 CB 0.872 Z: 7 6.939 1.493 0.246 0.715 1.000 0.667 CA 1.254 Z: 19 13.603 1.595 0.732 0.827 0.889 0.611 CB 0.984 19 residues pruned to eliminate duplicates Z: 20 14.460 1.722 0.382 0.827 0.947 0.474 CA 1.109 19 residues pruned to eliminate duplicates Z: 16 12.324 1.575 0.609 0.908 1.000 0.933 CB 0.892 16 residues pruned to eliminate duplicates 7 1.517 1.533 -0.037 0.421 1.000 0.500 CB 0.456 ? Z: 11 16.098 1.831 0.915 0.921 1.000 0.800 CB 1.022 11 residues pruned to eliminate duplicates Z: 16 10.242 1.581 0.584 0.625 0.933 0.733 CB 1.006 17 residues pruned to eliminate duplicates Z: 12 6.895 1.456 0.767 0.652 0.818 0.636 CB 0.857 11 residues pruned to eliminate duplicates Z: 22 20.453 1.688 0.648 0.824 1.000 0.667 CB 1.212 22 residues pruned to eliminate duplicates Z: 19 7.153 1.595 0.493 0.411 0.833 0.556 CA 0.932 23 residues pruned to eliminate duplicates Z: 11 9.818 1.413 0.753 0.833 1.000 0.500 CB 0.940 8 residues pruned to eliminate duplicates Z: 7 2.827 1.278 -0.015 0.516 1.000 0.333 N 0.902 Z: 6 4.196 1.306 0.922 0.571 0.800 0.800 CB 0.873 Z: 17 18.680 1.667 0.875 0.916 1.000 0.500 CB 1.055 17 residues pruned to eliminate duplicates Z: 12 7.292 1.668 0.323 0.366 0.909 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 13 3.969 1.455 0.320 0.277 0.917 0.333 CB 0.837 Z: 8 5.992 1.523 0.285 0.826 0.857 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 14 10.775 1.607 0.887 0.913 1.000 0.538 CB 0.697 14 residues pruned to eliminate duplicates Z: 7 12.315 1.747 0.960 0.808 1.000 0.833 CB 1.123 6 residues pruned to eliminate duplicates Z: 15 17.409 1.767 0.683 0.905 1.000 0.714 CB 1.114 15 residues pruned to eliminate duplicates Z: 14 6.275 1.524 0.584 0.931 1.000 0.692 CB 0.504 13 residues pruned to eliminate duplicates Z: 6 2.919 1.467 0.568 0.542 0.600 0.400 CA 0.908 5 residues pruned to eliminate duplicates Z: 12 21.427 1.919 0.735 0.926 1.000 0.727 CA 1.360 12 residues pruned to eliminate duplicates Z: 8 4.456 1.609 0.262 0.481 0.714 0.571 CA 1.184 8 residues pruned to eliminate duplicates Z: 12 12.616 1.603 1.008 0.877 1.000 0.727 CA 0.858 12 residues pruned to eliminate duplicates Z: 6 3.146 1.502 0.200 0.430 0.800 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 13 11.627 1.616 0.596 0.914 1.000 0.833 CB 0.921 13 residues pruned to eliminate duplicates Z: 14 7.760 1.312 0.470 0.795 0.846 0.769 CA 1.018 Z: 6 6.686 1.457 0.375 0.789 1.000 0.400 CA 1.158 Z: 23 10.574 1.568 0.554 0.665 0.818 0.500 CB 0.971 36 residues pruned to eliminate duplicates Z: 7 6.714 1.599 0.799 0.380 1.000 0.500 CA 1.084 7 residues pruned to eliminate duplicates Z: 12 15.336 1.841 0.737 0.796 0.909 0.818 CB 1.227 12 residues pruned to eliminate duplicates Z: 9 9.850 1.629 0.574 0.685 1.000 0.625 CA 1.147 9 residues pruned to eliminate duplicates Z: 18 18.143 1.673 0.726 0.913 1.000 0.882 CB 1.079 18 residues pruned to eliminate duplicates Z: 9 3.327 1.291 0.625 0.677 0.750 0.500 CB 0.635 Z: 11 5.290 1.407 0.825 0.517 0.800 0.500 CB 0.801 11 residues pruned to eliminate duplicates Z: 8 4.095 1.471 0.342 0.588 0.857 0.714 CB 0.841 7 residues pruned to eliminate duplicates Z: 11 19.538 1.903 0.998 0.876 0.800 0.300 CB 1.476 11 residues pruned to eliminate duplicates Z: 17 18.089 1.698 0.883 0.910 0.938 0.625 CB 1.070 17 residues pruned to eliminate duplicates Z: 9 4.380 1.451 0.258 0.389 0.875 0.500 C 1.089 Z: 11 2.744 1.421 0.500 0.225 0.700 0.700 CB 0.802 Z: 8 10.232 1.686 1.008 0.678 1.000 0.857 CB 0.969 8 residues pruned to eliminate duplicates Z: 20 16.547 1.687 0.600 0.880 0.947 0.789 CB 1.076 20 residues pruned to eliminate duplicates Z: 7 3.994 1.471 0.694 0.473 0.667 0.667 CB 1.009 Z: 7 3.474 1.517 0.361 0.512 0.833 0.667 CB 0.814 Z: 13 4.472 1.457 0.497 0.212 0.750 0.250 CB 1.108 Z: 6 7.474 1.715 0.946 0.832 1.000 1.000 CB 0.752 6 residues pruned to eliminate duplicates Z: 11 8.946 1.472 0.353 0.811 1.000 0.700 CA 1.084 11 residues pruned to eliminate duplicates Z: 11 5.237 1.587 0.363 0.340 0.800 0.500 N 1.139 11 residues pruned to eliminate duplicates Z: 12 6.337 1.403 0.595 0.594 0.727 0.455 CB 1.073 11 residues pruned to eliminate duplicates Z: 11 5.994 1.722 0.222 0.825 1.000 0.800 CB 0.680 11 residues pruned to eliminate duplicates Z: 7 5.277 1.463 0.509 0.378 1.000 0.333 N 1.111 Z: 14 6.407 1.463 0.535 0.662 0.846 0.615 CB 0.805 12 residues pruned to eliminate duplicates Z: 9 8.348 1.469 0.521 0.844 1.000 0.875 CB 0.983 9 residues pruned to eliminate duplicates Z: 10 4.481 1.461 0.204 0.600 1.000 0.556 CA 0.772 6 residues pruned to eliminate duplicates Z: 19 9.710 1.626 0.397 0.536 1.000 0.611 CB 0.972 19 residues pruned to eliminate duplicates Z: 21 16.868 1.685 0.708 0.764 0.950 0.650 CB 1.092 25 residues pruned to eliminate duplicates Z: 7 8.400 1.829 0.168 0.690 1.000 1.000 CA 1.350 7 residues pruned to eliminate duplicates Z: 10 2.737 1.337 -0.011 0.439 0.889 0.444 CB 0.827 10 residues pruned to eliminate duplicates Z: 8 8.037 1.427 0.723 0.871 1.000 0.857 CB 0.901 8 residues pruned to eliminate duplicates Z: 10 9.650 1.694 0.952 0.664 0.889 0.778 CA 0.940 10 residues pruned to eliminate duplicates Z: 9 7.964 1.577 0.378 0.846 0.875 0.750 CA 1.101 9 residues pruned to eliminate duplicates Z: 28 11.812 1.556 0.682 0.447 0.889 0.556 CB 1.032 37 residues pruned to eliminate duplicates Z: 7 3.224 1.570 0.158 0.490 0.833 0.500 CA 0.877 7 residues pruned to eliminate duplicates Z: 11 4.378 1.478 0.278 0.363 0.800 0.400 CB 1.062 11 residues pruned to eliminate duplicates Z: 15 7.578 1.556 0.385 0.507 0.786 0.571 CB 1.188 15 residues pruned to eliminate duplicates Z: 12 5.458 1.554 0.186 0.448 0.909 0.727 CB 1.036 12 residues pruned to eliminate duplicates Z: 16 12.726 1.587 0.299 0.903 1.000 0.933 CB 1.136 16 residues pruned to eliminate duplicates Z: 8 6.833 1.343 0.609 0.708 0.857 0.429 N 1.154 8 residues pruned to eliminate duplicates Z: 6 2.795 1.435 0.200 0.668 1.000 0.800 CB 0.621 6 residues pruned to eliminate duplicates Z: 9 5.700 1.544 0.416 0.554 0.875 0.625 CB 0.999 9 residues pruned to eliminate duplicates Z: 7 3.410 1.312 -0.037 0.614 1.000 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 12 6.994 1.480 0.414 0.618 0.727 0.727 CB 1.239 8 residues pruned to eliminate duplicates Z: 6 6.606 1.565 0.752 0.748 1.000 1.000 CB 0.863 Z: 6 4.213 1.308 0.650 0.788 1.000 0.800 CA 0.678 6 residues pruned to eliminate duplicates Z: 9 9.146 1.640 0.888 0.886 0.875 0.875 CB 0.861 9 residues pruned to eliminate duplicates Z: 16 13.559 1.602 0.468 0.895 1.000 0.800 CB 1.068 16 residues pruned to eliminate duplicates Z: 7 8.456 1.543 0.826 0.874 1.000 0.667 CB 0.892 9 residues pruned to eliminate duplicates Z: 10 12.577 1.892 0.596 0.899 1.000 0.667 CB 0.993 12 residues pruned to eliminate duplicates Z: 21 14.037 1.630 0.416 0.838 1.000 0.650 CB 1.016 21 residues pruned to eliminate duplicates Z: 9 5.281 1.557 0.195 0.851 0.875 0.750 CA 0.849 9 residues pruned to eliminate duplicates Z: 10 8.356 1.708 1.056 0.426 0.889 0.444 CB 0.963 10 residues pruned to eliminate duplicates Z: 10 10.078 1.645 0.792 0.461 1.000 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 6 5.051 1.514 0.721 0.798 1.000 1.000 CA 0.668 6 residues pruned to eliminate duplicates Z: 17 11.110 1.410 0.561 0.868 0.938 0.562 CA 0.984 13 residues pruned to eliminate duplicates Z: 9 6.423 1.510 0.636 0.656 0.875 0.750 CB 0.909 9 residues pruned to eliminate duplicates Z: 6 5.915 1.666 0.400 0.611 1.000 0.800 CB 1.021 4 residues pruned to eliminate duplicates Z: 11 9.309 1.575 0.476 0.605 0.900 0.800 CA 1.273 11 residues pruned to eliminate duplicates Z: 20 11.526 1.556 0.534 0.825 1.000 0.842 CB 0.836 20 residues pruned to eliminate duplicates Z: 8 3.258 1.457 0.227 0.886 0.857 0.714 CA 0.580 8 residues pruned to eliminate duplicates Z: 6 2.416 1.316 0.597 0.293 0.800 0.400 CA 0.810 Z: 6 2.782 1.337 0.573 0.488 0.800 0.600 CB 0.749 Z: 12 14.076 1.750 0.973 0.910 1.000 0.636 CA 0.872 11 residues pruned to eliminate duplicates Z: 10 13.212 1.829 1.080 0.793 0.778 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 11 2.250 1.353 0.656 0.344 0.900 0.300 CB 0.418 Z: 18 13.745 1.668 0.488 0.885 1.000 0.824 CB 0.970 18 residues pruned to eliminate duplicates Z: 25 16.146 1.649 0.806 0.747 0.875 0.417 CB 1.014 25 residues pruned to eliminate duplicates Z: 28 12.322 1.575 0.498 0.601 1.000 0.704 CB 0.912 20 residues pruned to eliminate duplicates Z: 11 7.323 1.761 0.806 0.462 0.700 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 6.135 1.813 0.584 0.332 0.727 0.455 CA 1.065 12 residues pruned to eliminate duplicates Z: 8 2.833 1.568 0.084 0.322 0.857 0.714 CB 0.895 Z: 9 8.602 1.424 0.640 0.894 0.875 0.750 N 1.068 9 residues pruned to eliminate duplicates Z: 9 5.319 1.671 0.230 0.435 1.000 0.750 CA 0.978 9 residues pruned to eliminate duplicates Z: 8 5.129 1.683 0.307 0.656 0.714 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 4.469 1.387 -0.104 0.782 1.000 0.333 CB 1.146 Z: 8 3.605 1.372 0.473 0.388 0.857 0.429 CA 0.886 Z: 15 8.905 1.461 0.352 0.780 0.929 0.786 CA 1.014 14 residues pruned to eliminate duplicates Z: 10 5.942 1.578 0.273 0.522 1.000 0.667 CB 0.966 4 residues pruned to eliminate duplicates Z: 12 4.283 1.589 0.438 0.322 0.909 0.636 CB 0.756 9 residues pruned to eliminate duplicates Z: 8 5.643 1.699 0.753 0.470 0.714 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 9 3.454 1.310 0.179 0.563 0.750 0.500 N 0.992 9 residues pruned to eliminate duplicates Z: 22 8.003 1.643 0.323 0.432 0.857 0.476 CB 1.006 22 residues pruned to eliminate duplicates Z: 10 4.953 1.606 0.098 0.457 0.889 0.667 CA 1.101 10 residues pruned to eliminate duplicates Z: 13 14.310 1.729 0.496 0.889 1.000 0.833 CA 1.149 13 residues pruned to eliminate duplicates Z: 8 15.945 1.889 1.087 0.901 1.000 0.857 CB 1.091 13 residues pruned to eliminate duplicates Z: 11 10.589 1.797 0.586 0.915 1.000 0.600 CA 0.831 11 residues pruned to eliminate duplicates Z: 11 4.589 1.389 0.341 0.523 0.900 0.700 CA 0.846 11 residues pruned to eliminate duplicates Z: 9 4.679 1.506 0.213 0.612 1.000 0.875 CA 0.815 6 1.913 1.292 0.384 0.393 0.600 0.400 CA 0.892 ? Z: 15 10.301 1.705 0.396 0.457 1.000 0.643 CA 1.209 14 residues pruned to eliminate duplicates Z: 9 8.350 1.768 0.362 0.516 0.875 0.875 CB 1.378 9 residues pruned to eliminate duplicates Z: 19 14.297 1.606 0.777 0.879 1.000 0.833 CB 0.856 19 residues pruned to eliminate duplicates Z: 7 3.367 1.353 0.164 0.444 1.000 0.833 O 0.925 Z: 14 5.023 1.452 0.110 0.404 0.846 0.538 CB 1.129 Z: 10 3.375 1.367 0.465 0.414 0.778 0.222 CB 0.790 Z: 19 7.752 1.718 0.428 0.352 0.944 0.500 CB 0.926 33 residues pruned to eliminate duplicates Z: 9 11.402 1.619 0.896 0.785 1.000 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 13 9.036 1.330 0.545 0.860 1.000 0.833 CB 0.933 Z: 10 7.550 1.526 0.406 0.762 0.889 0.667 CA 1.046 Z: 8 5.765 1.446 0.540 0.565 0.857 0.857 CB 1.072 Z: 13 7.704 1.294 0.439 0.778 0.917 0.333 CB 1.019 13 residues pruned to eliminate duplicates Z: 8 2.880 1.132 0.445 0.445 0.857 0.429 CB 0.822 Z: 10 5.848 1.634 0.676 0.324 0.778 0.556 CB 1.110 10 residues pruned to eliminate duplicates 6 0.615 1.331 0.309 0.295 0.400 0.400 CB 0.496 ? Z: 8 2.997 1.532 0.098 0.411 0.714 0.429 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 3.740 1.285 0.371 0.626 0.833 0.667 N 0.923 Z: 7 4.179 1.433 0.127 0.884 1.000 0.500 CB 0.763 7 residues pruned to eliminate duplicates Z: 10 3.171 1.394 0.177 0.293 0.889 0.444 CB 0.914 10 residues pruned to eliminate duplicates Z: 14 22.393 1.849 1.082 0.925 1.000 0.692 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 9.370 1.649 0.644 0.809 1.000 0.500 CB 0.835 11 residues pruned to eliminate duplicates Z: 10 5.489 1.565 0.353 0.390 0.778 0.556 C 1.249 12 residues pruned to eliminate duplicates Z: 13 7.583 1.558 0.606 0.539 0.917 0.667 CA 0.918 11 residues pruned to eliminate duplicates Z: 16 11.217 1.806 0.360 0.423 1.000 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 6 3.338 1.419 0.129 0.549 0.800 0.600 N 1.111 Z: 12 5.840 1.370 0.324 0.694 0.727 0.545 CB 1.117 12 residues pruned to eliminate duplicates Z: 27 15.565 1.635 0.658 0.634 0.923 0.769 CB 1.075 26 residues pruned to eliminate duplicates Z: 19 16.039 1.738 0.357 0.921 1.000 0.889 CA 1.128 19 residues pruned to eliminate duplicates Z: 6 2.934 1.417 0.282 0.338 0.800 0.400 CA 1.076 Z: 7 7.466 1.598 0.337 0.845 1.000 0.833 CB 1.061 7 residues pruned to eliminate duplicates Z: 6 3.784 1.356 0.469 0.797 0.800 0.600 CB 0.818 Z: 17 9.877 1.547 0.647 0.481 0.812 0.500 CB 1.217 17 residues pruned to eliminate duplicates Z: 11 4.106 1.346 0.684 0.524 0.800 0.800 CB 0.700 6 residues pruned to eliminate duplicates Z: 18 15.433 1.614 0.660 0.882 1.000 0.765 CB 1.010 18 residues pruned to eliminate duplicates Z: 12 5.207 1.385 0.430 0.456 0.818 0.545 CB 1.013 Z: 10 9.200 1.520 0.443 0.904 1.000 0.556 CA 0.996 11 residues pruned to eliminate duplicates Z: 10 6.857 1.609 0.478 0.491 1.000 0.667 CB 0.970 Z: 7 15.756 1.718 1.164 0.865 1.000 0.833 CA 1.268 6 residues pruned to eliminate duplicates Z: 13 13.059 1.684 0.716 0.831 1.000 0.833 CB 0.981 13 residues pruned to eliminate duplicates Z: 14 11.607 1.540 0.668 0.877 1.000 0.692 CA 0.911 14 residues pruned to eliminate duplicates 6 1.834 1.212 0.412 0.387 0.800 0.400 CA 0.676 ? Z: 6 2.344 1.089 0.483 0.299 1.000 0.600 C 0.813 Z: 10 9.463 1.549 0.767 0.787 0.889 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 17 12.575 1.592 0.411 0.861 1.000 0.875 CB 1.028 17 residues pruned to eliminate duplicates Z: 7 4.295 1.631 0.011 0.699 1.000 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 10 5.174 1.547 0.337 0.455 0.778 0.667 CB 1.123 Z: 19 14.667 1.714 0.441 0.857 0.944 0.667 CB 1.092 19 residues pruned to eliminate duplicates Z: 7 3.203 1.368 0.209 0.454 0.833 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 12 9.882 1.511 0.612 0.610 0.909 0.545 N 1.212 12 residues pruned to eliminate duplicates Z: 12 6.891 1.432 0.693 0.884 0.909 0.818 CB 0.681 12 residues pruned to eliminate duplicates Z: 8 4.951 1.600 0.363 0.503 0.714 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 5.750 1.391 0.599 0.502 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 2.934 1.599 0.274 0.263 0.571 0.286 O 1.250 Z: 6 4.173 1.248 1.007 0.793 1.000 1.000 CB 0.576 6 residues pruned to eliminate duplicates Z: 19 6.604 1.466 0.390 0.379 0.889 0.444 CB 0.978 19 residues pruned to eliminate duplicates Z: 9 3.281 1.696 0.071 0.494 0.750 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 17 8.390 1.620 0.578 0.380 0.875 0.500 CB 1.065 17 residues pruned to eliminate duplicates Z: 6 11.682 1.571 1.128 0.675 1.000 1.000 CA 1.330 7 residues pruned to eliminate duplicates Z: 11 6.909 1.564 0.674 0.584 1.000 0.700 CB 0.770 11 residues pruned to eliminate duplicates Z: 8 3.128 1.487 0.225 0.543 0.714 0.714 CA 0.871 8 residues pruned to eliminate duplicates Z: 18 17.775 1.721 0.651 0.884 0.941 0.588 CB 1.165 18 residues pruned to eliminate duplicates Z: 12 8.012 1.368 0.524 0.899 1.000 0.636 CB 0.828 12 residues pruned to eliminate duplicates Z: 22 13.461 1.735 0.667 0.408 0.905 0.429 CA 1.236 22 residues pruned to eliminate duplicates Z: 6 4.667 1.484 0.319 0.665 0.800 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 7 2.004 1.265 0.698 0.235 0.667 0.500 CA 0.778 Z: 8 8.899 1.487 0.574 0.747 1.000 0.857 CB 1.152 11 residues pruned to eliminate duplicates Z: 15 9.915 1.387 0.662 0.879 0.929 0.857 CB 0.897 15 residues pruned to eliminate duplicates Z: 8 4.392 1.633 0.656 0.368 0.571 0.143 CB 1.238 8 residues pruned to eliminate duplicates Z: 14 14.296 1.846 0.340 0.886 1.000 0.923 CB 1.157 14 residues pruned to eliminate duplicates 6 1.504 1.211 0.382 0.802 0.800 0.600 CA 0.386 ? Z: 14 5.614 1.502 0.447 0.355 0.769 0.538 CA 1.089 Z: 10 4.897 1.560 0.181 0.530 0.889 0.556 CB 0.967 11 residues pruned to eliminate duplicates Z: 7 2.674 1.292 0.454 0.339 0.833 0.667 N 0.831 Z: 10 7.749 1.385 0.607 0.842 1.000 0.778 CB 0.865 11 residues pruned to eliminate duplicates Z: 16 10.022 1.532 0.590 0.864 0.933 0.467 CB 0.834 17 residues pruned to eliminate duplicates Z: 10 11.590 1.854 0.738 0.855 1.000 0.778 CB 0.885 10 residues pruned to eliminate duplicates Z: 13 10.635 1.847 1.122 0.420 0.917 0.583 CB 0.929 15 residues pruned to eliminate duplicates Z: 12 7.709 1.510 0.286 0.827 1.000 0.364 CA 0.902 12 residues pruned to eliminate duplicates Z: 8 8.177 1.493 0.576 0.886 1.000 0.714 CB 0.948 7 residues pruned to eliminate duplicates Z: 11 5.875 1.342 0.677 0.764 0.900 0.700 CA 0.726 11 residues pruned to eliminate duplicates 6 1.666 1.413 0.258 0.100 0.800 0.400 CA 0.873 ? Z: 9 3.267 1.373 0.415 0.461 1.000 0.625 CB 0.619 9 residues pruned to eliminate duplicates Z: 6 2.440 1.203 0.252 0.614 1.000 0.600 CB 0.651 Z: 6 3.430 1.282 0.194 0.476 1.000 1.000 CA 1.026 Z: 7 2.928 1.340 0.597 0.337 0.833 0.500 CB 0.801 Z: 14 8.082 1.363 0.419 0.877 0.923 0.615 CB 0.912 14 residues pruned to eliminate duplicates Z: 8 4.027 1.355 0.365 0.368 0.857 0.429 CA 1.106 Z: 20 9.538 1.667 0.470 0.536 0.789 0.632 CB 1.091 20 residues pruned to eliminate duplicates Z: 6 3.010 1.356 0.679 0.501 0.600 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 2.120 1.359 0.389 0.429 0.800 0.400 O 0.676 Z: 9 2.957 1.359 0.146 0.419 0.750 0.500 CB 0.973 441 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 14 D: 15 E: 6 F: 48 G: 6 H: 18 I: 24 J: 24 K: 8 L: 8 M: 15 N: 11 O: 9 P: 14 Q: 13 R: 6 S: 17 T: 47 U: 32 V: 8 W: 28 X: 27 Y: 9 Z: 11 CC for partial structure against native data = 31.47 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.425, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4233 peaks > 0.5 sigma used to seed fragment search Space for about 812 unique residues taking solvent into account 718 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 23.753 2.147 0.505 0.918 1.000 0.750 CA 1.496 B: 9 16.154 2.371 0.341 0.519 1.000 1.000 CA 1.763 C: 14 24.174 2.170 0.611 0.880 1.000 0.846 CA 1.390 D: 19 21.312 2.150 0.574 0.519 0.889 0.611 CA 1.639 9 residues pruned to eliminate duplicates E: 12 10.788 1.916 0.504 0.538 1.000 0.727 CA 1.088 F: 12 25.450 2.214 0.387 0.922 1.000 0.727 CA 1.757 12 residues pruned to eliminate duplicates G: 14 35.218 2.157 1.067 0.919 1.000 0.615 CB 1.544 14 residues pruned to eliminate duplicates H: 12 33.416 2.300 0.755 0.929 1.000 0.727 CA 1.746 13 residues pruned to eliminate duplicates I: 14 20.662 2.017 0.682 0.873 0.923 0.769 CB 1.333 12 residues pruned to eliminate duplicates J: 9 14.302 2.039 0.639 0.595 0.875 0.750 CB 1.579 K: 16 20.985 2.017 0.724 0.937 1.000 0.800 CB 1.085 L: 31 18.927 2.012 0.458 0.435 0.833 0.533 CB 1.513 26 residues pruned to eliminate duplicates M: 15 19.890 2.127 0.573 0.501 0.929 0.714 CB 1.710 14 residues pruned to eliminate duplicates N: 16 20.506 2.007 0.754 0.929 1.000 0.800 CB 1.052 16 residues pruned to eliminate duplicates O: 7 11.925 1.830 0.709 0.759 1.000 0.500 CA 1.237 P: 13 13.536 2.058 0.349 0.887 1.000 0.667 CB 1.015 13 residues pruned to eliminate duplicates Q: 10 14.531 2.252 0.410 0.504 1.000 0.889 CA 1.519 11 residues pruned to eliminate duplicates R: 8 9.441 2.107 0.635 0.316 0.857 0.571 CA 1.481 8 residues pruned to eliminate duplicates S: 26 21.443 2.041 0.527 0.401 0.920 0.600 CA 1.662 27 residues pruned to eliminate duplicates T: 23 28.255 2.120 0.697 0.518 1.000 0.682 CA 1.645 23 residues pruned to eliminate duplicates U: 14 40.903 2.269 1.333 0.933 1.000 0.769 CA 1.495 V: 13 21.329 2.111 0.523 0.865 0.917 0.750 CA 1.531 13 residues pruned to eliminate duplicates W: 14 11.307 1.909 0.391 0.529 0.846 0.615 CB 1.356 7 residues pruned to eliminate duplicates X: 14 34.789 2.174 1.160 0.940 1.000 0.462 CB 1.427 14 residues pruned to eliminate duplicates Y: 13 16.828 2.134 0.447 0.595 0.917 0.833 CB 1.567 10 residues pruned to eliminate duplicates Z: 28 10.889 1.751 0.580 0.341 0.667 0.519 CB 1.351 21 residues pruned to eliminate duplicates Z: 15 12.475 2.051 0.407 0.306 0.929 0.500 CA 1.545 15 residues pruned to eliminate duplicates Z: 13 19.432 2.097 0.488 0.873 0.917 0.750 CA 1.428 13 residues pruned to eliminate duplicates Z: 11 23.726 2.340 0.822 0.884 0.900 0.600 CA 1.413 Z: 24 17.483 2.033 0.504 0.491 0.826 0.522 CB 1.456 23 residues pruned to eliminate duplicates Z: 16 20.471 2.012 0.655 0.937 1.000 1.000 CA 1.104 16 residues pruned to eliminate duplicates Z: 10 19.715 2.066 0.595 0.928 1.000 0.889 CA 1.396 Z: 20 30.923 2.031 0.815 0.917 0.947 0.789 CA 1.434 Z: 14 31.301 2.209 0.893 0.909 1.000 0.846 CA 1.473 14 residues pruned to eliminate duplicates Z: 14 26.262 2.108 0.689 0.926 1.000 0.846 CA 1.435 14 residues pruned to eliminate duplicates Z: 26 11.280 1.898 0.377 0.476 0.800 0.440 CB 1.106 Z: 10 12.722 2.176 0.203 0.561 1.000 0.667 CA 1.527 38 residues pruned to eliminate duplicates Z: 11 11.654 1.824 0.513 0.606 1.000 0.700 CB 1.208 9 residues pruned to eliminate duplicates Z: 20 31.436 2.151 0.596 0.916 1.000 0.842 CA 1.484 Z: 11 27.769 2.336 1.041 0.870 0.900 0.800 CA 1.494 11 residues pruned to eliminate duplicates Z: 19 31.033 2.172 0.563 0.926 1.000 0.722 CA 1.511 19 residues pruned to eliminate duplicates Z: 19 21.771 2.168 0.495 0.570 1.000 0.722 CA 1.479 19 residues pruned to eliminate duplicates Z: 26 24.353 1.957 0.674 0.702 0.880 0.640 CA 1.405 26 residues pruned to eliminate duplicates Z: 14 7.651 1.890 0.286 0.324 0.846 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 18 31.812 2.262 0.496 0.934 1.000 0.941 CA 1.589 18 residues pruned to eliminate duplicates Z: 11 6.438 1.724 0.660 0.458 0.600 0.500 CB 1.237 Z: 12 26.341 2.231 1.060 0.920 1.000 0.818 CA 1.217 12 residues pruned to eliminate duplicates Z: 11 26.329 2.319 0.919 0.910 1.000 0.900 CA 1.327 11 residues pruned to eliminate duplicates Z: 20 30.729 2.082 0.655 0.903 1.000 0.684 CA 1.459 19 residues pruned to eliminate duplicates Z: 37 26.405 2.051 0.681 0.524 0.861 0.667 CB 1.447 28 residues pruned to eliminate duplicates Z: 11 20.145 2.289 0.633 0.848 1.000 0.700 CA 1.264 11 residues pruned to eliminate duplicates Z: 14 27.997 2.055 0.966 0.928 1.000 0.308 CB 1.346 Z: 9 14.310 2.061 0.534 0.584 0.875 0.625 CA 1.688 9 residues pruned to eliminate duplicates Z: 14 27.551 2.155 0.841 0.890 1.000 0.846 CA 1.385 14 residues pruned to eliminate duplicates Z: 16 20.585 1.887 0.736 0.870 1.000 0.867 CA 1.184 Z: 20 32.582 2.102 0.714 0.914 1.000 0.632 CA 1.466 20 residues pruned to eliminate duplicates Z: 10 5.025 1.668 0.605 0.370 0.778 0.556 CB 0.924 Z: 36 25.358 1.929 0.733 0.590 0.886 0.743 CB 1.327 31 residues pruned to eliminate duplicates Z: 13 29.284 2.139 1.134 0.936 1.000 0.750 CA 1.289 11 residues pruned to eliminate duplicates Z: 23 22.865 2.085 0.895 0.430 0.818 0.500 CB 1.622 23 residues pruned to eliminate duplicates Z: 18 36.043 2.268 0.618 0.935 1.000 0.765 CA 1.659 19 residues pruned to eliminate duplicates Z: 18 17.325 1.790 0.442 0.920 1.000 0.882 CA 1.146 16 residues pruned to eliminate duplicates Z: 16 22.909 2.009 0.966 0.912 1.000 0.667 CB 1.061 16 residues pruned to eliminate duplicates Z: 19 31.365 2.042 0.828 0.928 1.000 0.611 CA 1.387 19 residues pruned to eliminate duplicates Z: 20 23.226 1.960 0.454 0.897 1.000 0.737 CA 1.339 20 residues pruned to eliminate duplicates Z: 12 30.046 2.265 1.090 0.903 1.000 0.636 CA 1.364 12 residues pruned to eliminate duplicates Z: 15 11.695 1.841 0.236 0.887 1.000 0.786 CB 0.990 15 residues pruned to eliminate duplicates Z: 39 36.480 2.188 0.866 0.633 0.974 0.632 CA 1.314 40 residues pruned to eliminate duplicates Z: 20 32.847 2.142 0.701 0.910 1.000 0.632 CA 1.467 19 residues pruned to eliminate duplicates Z: 19 32.853 2.127 0.774 0.918 1.000 0.889 CA 1.447 19 residues pruned to eliminate duplicates Z: 19 21.711 1.908 0.994 0.775 0.944 0.611 CB 1.117 19 residues pruned to eliminate duplicates Z: 10 10.428 1.712 0.529 0.830 0.889 0.778 CB 1.123 11 residues pruned to eliminate duplicates Z: 21 22.786 2.047 0.431 0.847 1.000 0.700 CA 1.292 21 residues pruned to eliminate duplicates Z: 20 30.971 2.144 0.669 0.879 0.947 0.579 CA 1.520 20 residues pruned to eliminate duplicates Z: 21 22.811 2.058 0.401 0.885 0.950 0.800 CA 1.345 21 residues pruned to eliminate duplicates Z: 35 18.213 1.903 0.483 0.481 0.882 0.559 CB 1.278 26 residues pruned to eliminate duplicates Z: 20 31.278 2.121 0.737 0.907 0.947 0.474 CA 1.461 20 residues pruned to eliminate duplicates Z: 13 21.352 2.265 0.629 0.918 1.000 0.917 CA 1.178 13 residues pruned to eliminate duplicates Z: 17 20.853 1.874 0.790 0.877 0.938 0.562 CB 1.204 Z: 37 15.286 1.864 0.493 0.390 0.806 0.556 CB 1.276 36 residues pruned to eliminate duplicates Z: 14 36.720 2.104 1.362 0.942 1.000 0.615 CB 1.421 13 residues pruned to eliminate duplicates Z: 17 27.555 1.992 1.159 0.893 0.938 0.812 CA 1.227 15 residues pruned to eliminate duplicates Z: 12 19.670 2.210 0.262 0.896 1.000 1.000 CA 1.523 12 residues pruned to eliminate duplicates Z: 20 32.668 1.994 0.994 0.922 0.947 0.895 CA 1.399 21 residues pruned to eliminate duplicates Z: 24 23.220 2.108 0.571 0.523 0.870 0.522 CB 1.644 24 residues pruned to eliminate duplicates Z: 13 21.032 2.101 0.998 0.880 1.000 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 12 27.004 2.247 0.826 0.909 1.000 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 13.808 1.857 0.464 0.911 1.000 0.889 CA 1.200 Z: 25 17.124 1.773 0.782 0.681 0.917 0.708 CB 1.022 Z: 10 28.368 2.407 0.824 0.905 1.000 0.667 CA 1.533 10 residues pruned to eliminate duplicates Z: 12 31.495 2.209 1.176 0.894 1.000 0.545 CA 1.416 12 residues pruned to eliminate duplicates Z: 12 21.456 2.205 0.369 0.911 1.000 0.818 CA 1.519 12 residues pruned to eliminate duplicates Z: 24 8.783 1.712 0.384 0.292 0.870 0.609 CB 1.123 24 residues pruned to eliminate duplicates Z: 19 23.043 2.067 0.452 0.928 1.000 0.944 CA 1.267 19 residues pruned to eliminate duplicates Z: 15 24.856 2.115 0.906 0.941 1.000 0.929 CB 1.143 16 residues pruned to eliminate duplicates Z: 10 10.565 2.218 -0.128 0.903 1.000 1.000 CA 1.298 10 residues pruned to eliminate duplicates Z: 11 14.079 1.908 0.669 0.614 1.000 0.800 CA 1.256 12 residues pruned to eliminate duplicates Z: 20 34.845 2.067 0.924 0.882 0.947 0.684 CB 1.536 20 residues pruned to eliminate duplicates Z: 22 26.662 1.960 0.677 0.786 1.000 0.762 CA 1.376 22 residues pruned to eliminate duplicates Z: 10 17.852 2.080 0.804 0.840 0.778 0.222 CA 1.522 10 residues pruned to eliminate duplicates Z: 13 34.156 2.212 1.063 0.927 0.917 0.583 CA 1.652 13 residues pruned to eliminate duplicates Z: 20 32.477 2.036 0.854 0.926 1.000 0.579 CA 1.384 20 residues pruned to eliminate duplicates Z: 17 16.599 1.782 0.378 0.833 1.000 0.812 CA 1.267 17 residues pruned to eliminate duplicates Z: 10 8.331 1.960 0.355 0.495 0.778 0.556 CA 1.351 10 residues pruned to eliminate duplicates Z: 12 29.678 2.188 0.913 0.937 1.000 0.636 CA 1.488 12 residues pruned to eliminate duplicates Z: 24 14.484 1.809 0.508 0.599 0.870 0.522 CB 1.159 14 residues pruned to eliminate duplicates Z: 19 33.434 2.023 0.905 0.927 1.000 0.778 CA 1.433 19 residues pruned to eliminate duplicates Z: 14 31.736 2.178 1.330 0.929 0.923 0.308 CB 1.315 15 residues pruned to eliminate duplicates Z: 7 5.257 1.647 0.217 0.537 1.000 0.500 CB 1.032 Z: 16 24.430 2.078 0.868 0.867 0.933 0.600 CA 1.273 16 residues pruned to eliminate duplicates Z: 19 12.296 1.781 0.564 0.389 0.778 0.500 CB 1.505 18 residues pruned to eliminate duplicates Z: 7 4.792 1.456 0.468 0.712 1.000 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 16 8.148 1.949 0.018 0.493 0.800 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 9 24.862 2.114 0.868 0.899 1.000 0.375 CB 1.591 9 residues pruned to eliminate duplicates Z: 22 31.328 2.041 0.923 0.799 0.952 0.714 CA 1.408 22 residues pruned to eliminate duplicates Z: 7 6.991 2.070 0.347 0.759 1.000 0.833 CB 0.813 7 residues pruned to eliminate duplicates Z: 20 35.756 2.076 0.812 0.926 1.000 0.737 CA 1.529 22 residues pruned to eliminate duplicates Z: 20 26.136 2.131 0.772 0.552 0.895 0.421 CB 1.687 20 residues pruned to eliminate duplicates Z: 6 4.524 1.773 0.148 0.448 0.800 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 11 7.684 1.969 0.420 0.321 0.900 0.400 CA 1.176 11 residues pruned to eliminate duplicates Z: 12 20.743 1.795 1.098 0.903 0.909 0.909 CA 1.301 11 residues pruned to eliminate duplicates Z: 11 15.554 1.826 0.726 0.915 1.000 1.000 CA 1.103 10 residues pruned to eliminate duplicates Z: 25 16.783 1.999 0.672 0.492 0.792 0.542 CB 1.305 25 residues pruned to eliminate duplicates Z: 7 8.477 1.853 0.508 0.549 0.833 0.833 CB 1.416 9 residues pruned to eliminate duplicates Z: 13 21.443 2.141 0.525 0.844 0.917 0.750 CA 1.539 13 residues pruned to eliminate duplicates Z: 14 26.169 2.121 0.819 0.914 1.000 0.923 CA 1.331 14 residues pruned to eliminate duplicates Z: 22 21.892 1.854 0.757 0.836 0.905 0.571 CB 1.213 22 residues pruned to eliminate duplicates Z: 20 20.841 1.989 0.416 0.911 1.000 0.947 CA 1.203 20 residues pruned to eliminate duplicates Z: 12 27.171 2.189 0.652 0.936 1.000 0.818 CA 1.578 12 residues pruned to eliminate duplicates Z: 17 17.367 1.854 0.498 0.878 1.000 0.562 CB 1.134 17 residues pruned to eliminate duplicates Z: 17 19.079 1.912 0.767 0.861 0.938 0.688 CA 1.106 17 residues pruned to eliminate duplicates Z: 42 21.347 2.011 0.421 0.481 0.878 0.488 CB 1.355 Z: 14 8.200 1.649 0.648 0.412 0.846 0.615 CA 1.084 14 residues pruned to eliminate duplicates Z: 19 24.910 2.185 0.468 0.857 0.944 0.833 CA 1.428 19 residues pruned to eliminate duplicates Z: 20 16.549 1.969 0.703 0.520 0.895 0.579 CB 1.241 20 residues pruned to eliminate duplicates Z: 16 27.724 2.020 0.979 0.945 1.000 0.733 CB 1.239 16 residues pruned to eliminate duplicates Z: 40 29.090 2.075 0.710 0.433 0.949 0.590 CB 1.483 37 residues pruned to eliminate duplicates Z: 18 20.590 1.817 1.106 0.837 0.941 0.706 CB 1.037 18 residues pruned to eliminate duplicates Z: 14 24.970 2.055 0.895 0.873 1.000 0.615 CB 1.295 14 residues pruned to eliminate duplicates Z: 9 19.278 2.013 0.618 0.904 1.000 0.750 CA 1.491 9 residues pruned to eliminate duplicates Z: 20 14.057 1.837 0.747 0.312 0.842 0.368 CB 1.468 20 residues pruned to eliminate duplicates Z: 7 9.470 1.557 0.731 0.803 1.000 0.667 CA 1.102 7 residues pruned to eliminate duplicates Z: 20 22.876 1.921 0.509 0.903 0.947 0.789 CA 1.362 20 residues pruned to eliminate duplicates Z: 13 20.912 2.113 0.857 0.913 1.000 0.583 CB 1.089 13 residues pruned to eliminate duplicates Z: 6 12.926 1.948 0.725 0.822 1.000 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 20 23.462 2.142 0.883 0.627 0.895 0.421 CB 1.324 20 residues pruned to eliminate duplicates Z: 17 19.325 1.872 0.506 0.884 1.000 0.875 CB 1.238 17 residues pruned to eliminate duplicates Z: 10 9.539 1.842 0.633 0.688 1.000 0.556 CB 0.890 Z: 14 19.572 1.900 0.608 0.861 1.000 0.385 CA 1.306 14 residues pruned to eliminate duplicates Z: 6 10.809 2.001 0.473 0.608 1.000 1.000 CB 1.480 Z: 10 9.754 1.746 0.839 0.486 0.778 0.667 CA 1.321 11 residues pruned to eliminate duplicates Z: 35 17.577 1.954 0.590 0.414 0.853 0.441 CB 1.245 35 residues pruned to eliminate duplicates Z: 8 11.742 1.736 0.698 0.879 1.000 0.857 CB 1.092 Z: 25 13.265 1.933 0.279 0.391 0.875 0.375 CB 1.404 25 residues pruned to eliminate duplicates Z: 13 11.208 1.678 0.230 0.864 0.917 0.917 CA 1.255 Z: 14 12.964 1.712 0.439 0.920 1.000 1.000 CB 1.028 12 residues pruned to eliminate duplicates Z: 17 33.805 2.106 0.896 0.921 1.000 0.625 CA 1.490 17 residues pruned to eliminate duplicates Z: 9 16.075 2.176 0.951 0.504 1.000 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 12 14.662 1.715 0.721 0.907 1.000 0.909 CA 1.065 12 residues pruned to eliminate duplicates Z: 10 12.420 1.888 0.296 0.899 1.000 1.000 CA 1.209 10 residues pruned to eliminate duplicates Z: 13 29.411 2.157 0.848 0.892 1.000 0.667 CB 1.530 12 residues pruned to eliminate duplicates Z: 6 5.018 1.590 0.208 0.576 1.000 0.400 CB 1.086 Z: 10 12.578 1.778 0.565 0.672 1.000 0.778 CB 1.285 Z: 11 19.758 1.858 0.634 0.903 1.000 0.700 CB 1.467 11 residues pruned to eliminate duplicates Z: 9 12.460 2.063 0.551 0.716 1.000 0.500 CB 1.133 Z: 28 15.189 1.925 0.432 0.441 0.815 0.444 CB 1.383 25 residues pruned to eliminate duplicates Z: 6 2.457 1.421 0.134 0.805 0.600 0.600 N 0.870 6 residues pruned to eliminate duplicates Z: 17 15.725 1.852 0.280 0.892 1.000 0.812 CB 1.191 17 residues pruned to eliminate duplicates Z: 6 6.822 1.539 0.414 0.804 1.000 0.800 CA 1.076 6 residues pruned to eliminate duplicates Z: 6 4.263 1.439 0.248 0.733 0.800 0.800 N 1.076 Z: 7 9.872 1.680 0.470 0.835 1.000 1.000 CA 1.223 7 residues pruned to eliminate duplicates Z: 35 19.480 1.933 0.401 0.415 0.941 0.500 CB 1.433 38 residues pruned to eliminate duplicates Z: 16 22.922 2.061 0.540 0.893 1.000 0.867 CA 1.339 16 residues pruned to eliminate duplicates Z: 29 15.091 1.857 0.379 0.492 0.929 0.464 CB 1.209 45 residues pruned to eliminate duplicates Z: 10 16.436 1.948 0.624 0.908 1.000 0.667 CA 1.230 10 residues pruned to eliminate duplicates Z: 16 13.792 1.625 0.208 0.908 1.000 0.867 CB 1.289 13 residues pruned to eliminate duplicates Z: 11 6.994 1.817 0.469 0.460 0.800 0.700 CB 1.080 11 residues pruned to eliminate duplicates Z: 20 23.806 2.021 0.507 0.931 1.000 0.895 CA 1.253 26 residues pruned to eliminate duplicates Z: 17 20.876 1.918 0.581 0.876 1.000 0.750 CB 1.252 17 residues pruned to eliminate duplicates Z: 11 19.740 2.229 0.415 0.697 1.000 0.900 CB 1.653 11 residues pruned to eliminate duplicates Z: 16 12.960 1.752 0.246 0.839 1.000 0.533 CA 1.145 Z: 12 19.197 1.759 0.849 0.901 1.000 0.636 CA 1.270 12 residues pruned to eliminate duplicates Z: 34 30.249 2.106 0.715 0.638 0.909 0.545 CB 1.410 42 residues pruned to eliminate duplicates Z: 7 3.452 1.615 0.197 0.550 1.000 0.667 CB 0.694 Z: 11 8.941 1.871 0.614 0.638 0.900 0.800 CB 0.914 Z: 12 12.823 1.737 0.664 0.913 1.000 0.727 CA 0.947 12 residues pruned to eliminate duplicates Z: 9 4.109 1.801 0.033 0.386 0.750 0.500 CB 1.175 7 residues pruned to eliminate duplicates Z: 10 10.579 1.815 0.219 0.900 1.000 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 11 17.377 1.783 0.806 0.835 1.000 0.500 CA 1.278 11 residues pruned to eliminate duplicates Z: 32 14.555 1.968 0.262 0.432 0.774 0.419 CB 1.459 31 residues pruned to eliminate duplicates Z: 18 22.087 1.910 1.078 0.856 0.941 0.706 CB 1.057 18 residues pruned to eliminate duplicates Z: 6 10.508 1.892 0.805 0.755 1.000 0.800 CB 1.097 7 residues pruned to eliminate duplicates Z: 8 10.564 1.989 0.217 0.886 0.857 0.714 CA 1.389 8 residues pruned to eliminate duplicates Z: 14 16.750 2.059 0.198 0.877 1.000 0.846 CA 1.367 23 residues pruned to eliminate duplicates Z: 14 18.111 2.060 0.674 0.799 0.846 0.308 CB 1.326 14 residues pruned to eliminate duplicates Z: 9 12.225 1.734 0.373 0.885 1.000 0.750 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 12.518 1.824 0.817 0.826 1.000 0.800 CA 1.273 6 residues pruned to eliminate duplicates Z: 20 26.282 2.049 0.604 0.883 0.947 0.684 CA 1.400 20 residues pruned to eliminate duplicates Z: 7 8.734 1.992 0.203 0.874 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 18 29.346 2.013 1.014 0.923 0.882 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 14 27.776 2.239 1.066 0.934 1.000 1.000 CA 1.161 14 residues pruned to eliminate duplicates Z: 17 13.374 1.852 0.226 0.876 0.938 0.875 CB 1.142 17 residues pruned to eliminate duplicates Z: 14 9.625 1.721 0.316 0.892 0.923 0.769 CB 0.917 14 residues pruned to eliminate duplicates Z: 21 12.334 1.929 0.282 0.550 0.900 0.700 CB 1.180 21 residues pruned to eliminate duplicates Z: 25 17.079 1.864 0.571 0.583 0.958 0.750 CB 1.147 11 residues pruned to eliminate duplicates Z: 13 11.403 1.754 0.816 0.474 0.917 0.750 CB 1.157 10 residues pruned to eliminate duplicates Z: 17 12.701 1.941 0.508 0.322 0.812 0.438 CA 1.623 17 residues pruned to eliminate duplicates Z: 11 18.000 2.104 0.357 0.898 0.900 0.900 CB 1.585 11 residues pruned to eliminate duplicates Z: 13 7.970 1.802 0.517 0.580 0.833 0.750 CB 0.935 13 residues pruned to eliminate duplicates Z: 19 30.464 2.107 0.671 0.928 1.000 0.722 CA 1.429 19 residues pruned to eliminate duplicates Z: 9 5.670 1.442 0.113 0.591 1.000 0.750 CA 1.145 9 residues pruned to eliminate duplicates Z: 16 14.113 1.847 0.558 0.632 0.867 0.733 CA 1.290 18 residues pruned to eliminate duplicates Z: 12 11.918 1.762 0.407 0.904 1.000 0.909 CB 1.033 12 residues pruned to eliminate duplicates Z: 7 5.482 1.512 0.092 0.689 1.000 0.667 CA 1.140 7 residues pruned to eliminate duplicates Z: 15 11.783 1.657 0.006 0.893 1.000 0.857 CA 1.356 15 residues pruned to eliminate duplicates Z: 7 8.779 2.000 0.365 0.863 0.833 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 20 26.635 1.889 0.919 0.851 0.895 0.316 CB 1.395 20 residues pruned to eliminate duplicates Z: 11 13.612 1.759 0.476 0.887 1.000 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 12 6.604 1.598 0.809 0.280 0.818 0.636 CB 1.079 Z: 19 10.290 1.821 0.881 0.383 0.722 0.500 CB 1.110 19 residues pruned to eliminate duplicates Z: 7 5.820 1.741 0.448 0.737 1.000 0.500 CA 0.762 7 residues pruned to eliminate duplicates Z: 9 7.000 1.873 0.679 0.363 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 11 12.560 1.755 0.584 0.846 0.900 0.400 CA 1.179 11 residues pruned to eliminate duplicates Z: 6 6.435 1.844 0.119 0.694 1.000 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 13 13.458 1.869 0.639 0.540 1.000 0.750 CB 1.220 13 residues pruned to eliminate duplicates Z: 15 23.727 2.077 0.611 0.889 1.000 0.857 CA 1.365 15 residues pruned to eliminate duplicates Z: 16 11.390 1.681 0.154 0.784 0.933 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 10 13.585 1.918 0.417 0.911 1.000 1.000 CA 1.181 9 residues pruned to eliminate duplicates Z: 11 5.585 1.836 0.245 0.401 0.800 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 11.035 1.898 0.761 0.454 0.778 0.333 CA 1.484 10 residues pruned to eliminate duplicates Z: 12 12.404 1.799 0.574 0.720 0.909 0.818 CA 1.191 12 residues pruned to eliminate duplicates Z: 6 5.716 1.553 0.093 0.702 1.000 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 5.843 1.690 0.150 0.795 0.800 0.400 CA 1.298 Z: 25 24.863 2.152 0.555 0.517 0.958 0.667 CB 1.557 25 residues pruned to eliminate duplicates Z: 13 30.650 2.262 0.836 0.934 1.000 0.917 CA 1.486 13 residues pruned to eliminate duplicates Z: 30 25.161 1.982 0.652 0.602 0.931 0.759 CA 1.392 30 residues pruned to eliminate duplicates Z: 11 13.165 1.898 0.560 0.886 1.000 0.900 CA 1.015 11 residues pruned to eliminate duplicates Z: 9 9.669 1.832 0.241 0.867 1.000 0.875 CA 1.100 9 residues pruned to eliminate duplicates Z: 8 6.619 1.914 -0.005 0.412 0.857 0.714 CB 1.679 Z: 28 30.643 2.048 0.741 0.703 0.963 0.704 CB 1.428 27 residues pruned to eliminate duplicates Z: 8 6.578 1.900 0.400 0.869 0.714 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 12 30.671 2.296 0.830 0.872 1.000 0.545 CB 1.604 12 residues pruned to eliminate duplicates Z: 8 10.214 1.627 0.725 0.583 1.000 0.714 CA 1.270 Z: 12 10.328 2.002 0.403 0.670 0.818 0.727 CA 1.159 12 residues pruned to eliminate duplicates Z: 8 7.809 1.661 0.426 0.856 1.000 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 7 3.810 1.575 0.019 0.820 0.833 0.500 CA 0.881 6 residues pruned to eliminate duplicates Z: 20 13.106 1.927 0.519 0.287 0.842 0.316 CB 1.550 20 residues pruned to eliminate duplicates Z: 9 9.615 1.836 0.252 0.788 1.000 0.625 CB 1.148 8 residues pruned to eliminate duplicates Z: 13 25.940 2.260 0.591 0.927 1.000 0.667 CA 1.459 13 residues pruned to eliminate duplicates Z: 12 13.221 1.713 0.608 0.833 1.000 0.909 CA 1.085 12 residues pruned to eliminate duplicates Z: 13 8.160 1.619 0.624 0.416 0.833 0.417 N 1.174 Z: 10 8.033 1.659 -0.035 0.801 1.000 0.889 CA 1.286 10 residues pruned to eliminate duplicates Z: 6 9.846 1.964 0.773 0.587 0.800 0.800 CA 1.454 6 residues pruned to eliminate duplicates Z: 26 11.491 1.795 0.289 0.433 0.840 0.520 CB 1.268 26 residues pruned to eliminate duplicates Z: 15 14.172 1.941 0.576 0.449 0.857 0.571 CA 1.522 15 residues pruned to eliminate duplicates Z: 16 14.361 1.780 0.463 0.868 0.867 0.600 CA 1.201 16 residues pruned to eliminate duplicates Z: 16 9.156 1.812 0.306 0.350 0.800 0.333 CB 1.469 7 residues pruned to eliminate duplicates Z: 13 7.469 1.415 0.464 0.523 0.833 0.667 CA 1.220 Z: 17 16.704 1.724 0.529 0.844 1.000 0.438 CB 1.180 16 residues pruned to eliminate duplicates Z: 9 5.017 1.542 0.297 0.545 1.000 0.750 CB 0.848 Z: 21 11.961 1.676 0.540 0.692 0.700 0.500 CA 1.242 23 residues pruned to eliminate duplicates Z: 18 15.792 1.802 0.783 0.605 1.000 0.706 CB 1.079 18 residues pruned to eliminate duplicates Z: 19 13.747 1.671 0.430 0.765 0.889 0.556 CB 1.205 19 residues pruned to eliminate duplicates Z: 8 8.979 1.725 0.416 0.853 1.000 1.000 CB 1.026 Z: 10 15.522 1.830 0.921 0.584 1.000 0.667 CB 1.357 Z: 10 12.821 1.909 0.361 0.906 1.000 1.000 CA 1.169 10 residues pruned to eliminate duplicates Z: 17 15.038 1.634 0.550 0.833 0.938 0.625 CB 1.188 16 residues pruned to eliminate duplicates Z: 34 15.080 1.869 0.312 0.495 0.848 0.485 CB 1.269 36 residues pruned to eliminate duplicates Z: 6 3.355 1.545 0.325 0.548 0.800 0.600 CB 0.874 Z: 10 4.504 1.655 0.114 0.408 0.889 0.444 CB 1.009 Z: 25 22.078 2.051 0.680 0.577 0.875 0.667 CB 1.388 24 residues pruned to eliminate duplicates Z: 11 8.697 1.748 0.901 0.568 0.900 0.700 CB 0.861 11 residues pruned to eliminate duplicates Z: 11 8.594 1.784 0.679 0.579 0.900 0.600 CB 0.934 11 residues pruned to eliminate duplicates Z: 6 11.665 1.904 0.565 0.860 1.000 1.000 CA 1.287 6 residues pruned to eliminate duplicates Z: 10 6.033 1.604 0.177 0.364 0.889 0.778 C 1.387 10 residues pruned to eliminate duplicates Z: 16 16.582 1.841 0.310 0.918 1.000 1.000 CB 1.252 16 residues pruned to eliminate duplicates Z: 17 11.267 1.718 0.137 0.824 1.000 0.938 CB 1.090 17 residues pruned to eliminate duplicates Z: 12 13.223 1.882 0.703 0.437 0.909 0.636 CB 1.459 12 residues pruned to eliminate duplicates Z: 18 36.991 2.250 0.715 0.943 1.000 0.765 CA 1.612 18 residues pruned to eliminate duplicates Z: 35 25.564 2.036 0.498 0.552 0.971 0.618 CB 1.408 36 residues pruned to eliminate duplicates Z: 20 29.995 1.915 0.969 0.917 0.947 0.579 CA 1.359 20 residues pruned to eliminate duplicates Z: 11 19.670 1.852 0.746 0.904 1.000 0.600 CA 1.371 12 residues pruned to eliminate duplicates Z: 9 2.090 1.380 0.234 0.308 0.750 0.250 CB 0.716 Z: 9 19.126 1.921 0.754 0.918 1.000 0.750 CA 1.415 10 residues pruned to eliminate duplicates Z: 7 5.530 1.288 0.488 0.803 0.833 0.667 CA 1.085 7 residues pruned to eliminate duplicates Z: 9 5.261 1.527 0.233 0.427 1.000 0.625 CB 1.065 Z: 20 17.528 1.960 0.510 0.545 0.947 0.526 CB 1.372 20 residues pruned to eliminate duplicates Z: 16 16.894 1.874 0.324 0.861 1.000 0.733 CA 1.291 16 residues pruned to eliminate duplicates Z: 17 15.116 1.824 0.491 0.875 0.875 0.375 CB 1.155 17 residues pruned to eliminate duplicates Z: 13 31.873 2.281 1.106 0.940 1.000 0.833 CB 1.330 13 residues pruned to eliminate duplicates Z: 8 8.789 1.811 0.080 0.860 1.000 1.000 CA 1.249 8 residues pruned to eliminate duplicates Z: 15 15.265 1.693 0.317 0.863 1.000 0.786 CA 1.343 16 residues pruned to eliminate duplicates Z: 7 3.028 1.532 0.354 0.252 0.833 0.333 CB 0.951 Z: 8 5.736 1.744 0.263 0.422 0.857 0.286 CB 1.245 Z: 11 8.310 1.726 0.699 0.552 0.800 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 10 7.355 1.611 0.409 0.494 0.889 0.667 CA 1.223 10 residues pruned to eliminate duplicates Z: 18 8.609 1.596 0.507 0.370 0.941 0.588 CB 1.060 21 residues pruned to eliminate duplicates Z: 41 20.334 1.809 0.513 0.580 0.875 0.525 CB 1.243 57 residues pruned to eliminate duplicates Z: 8 3.156 1.315 0.258 0.375 1.000 0.714 CB 0.824 Z: 7 5.769 1.546 0.273 0.788 0.833 0.667 CA 1.115 7 residues pruned to eliminate duplicates Z: 7 2.120 1.353 0.387 0.427 0.500 0.500 N 0.995 Z: 8 2.848 1.554 0.341 0.331 0.571 0.286 N 1.087 Z: 10 5.666 1.648 0.456 0.447 0.778 0.667 CB 1.069 Z: 10 4.215 1.547 0.459 0.292 0.778 0.444 CB 1.011 10 residues pruned to eliminate duplicates Z: 16 15.259 1.832 0.292 0.868 1.000 0.800 CA 1.217 16 residues pruned to eliminate duplicates Z: 18 21.383 1.868 0.736 0.847 1.000 0.765 CA 1.187 18 residues pruned to eliminate duplicates Z: 21 18.344 1.927 0.937 0.599 0.850 0.450 CB 1.176 21 residues pruned to eliminate duplicates Z: 9 8.826 1.820 0.454 0.801 0.875 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 9.540 1.574 0.493 0.704 1.000 0.778 CA 1.124 11 residues pruned to eliminate duplicates Z: 16 17.765 1.827 0.619 0.697 1.000 0.533 CA 1.296 10 residues pruned to eliminate duplicates Z: 15 26.742 2.157 0.821 0.914 1.000 0.786 CA 1.287 16 residues pruned to eliminate duplicates Z: 10 7.110 1.587 0.352 0.867 0.778 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 10 9.440 1.726 0.544 0.529 1.000 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 35 13.906 1.828 0.381 0.309 0.853 0.412 CB 1.369 35 residues pruned to eliminate duplicates Z: 28 17.882 1.993 0.596 0.498 0.852 0.667 CB 1.272 28 residues pruned to eliminate duplicates Z: 13 12.290 1.670 0.541 0.909 1.000 0.833 CB 0.978 Z: 11 20.743 1.888 0.950 0.917 1.000 0.800 CA 1.257 11 residues pruned to eliminate duplicates Z: 10 12.817 1.872 0.276 0.919 1.000 1.000 CA 1.260 10 residues pruned to eliminate duplicates Z: 8 5.765 1.498 0.455 0.830 0.714 0.429 N 1.052 8 residues pruned to eliminate duplicates Z: 10 5.680 1.481 0.127 0.535 1.000 0.667 CB 1.096 Z: 64 36.694 1.855 0.885 0.657 0.937 0.397 CB 1.221 64 residues pruned to eliminate duplicates Z: 13 12.095 1.725 0.449 0.891 1.000 0.667 CB 1.005 13 residues pruned to eliminate duplicates Z: 9 6.977 1.594 -0.039 0.887 1.000 1.000 CB 1.161 9 residues pruned to eliminate duplicates Z: 6 4.053 1.468 0.479 0.843 1.000 0.800 CB 0.621 Z: 10 9.318 1.807 0.166 0.825 0.889 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 16 12.203 1.680 0.042 0.840 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 24 23.244 2.162 0.659 0.679 0.957 0.826 CA 1.198 24 residues pruned to eliminate duplicates Z: 8 8.278 1.747 0.025 0.828 1.000 1.000 CB 1.315 8 residues pruned to eliminate duplicates Z: 16 9.488 1.660 0.501 0.441 0.867 0.600 CB 1.205 17 residues pruned to eliminate duplicates Z: 6 8.244 1.696 0.605 0.747 1.000 0.800 CA 1.086 Z: 21 11.323 1.984 0.237 0.463 0.900 0.450 CB 1.190 31 residues pruned to eliminate duplicates Z: 6 5.881 1.686 0.305 0.748 0.800 0.600 CB 1.197 6 residues pruned to eliminate duplicates Z: 7 4.876 1.575 0.159 0.383 1.000 0.500 CA 1.236 Z: 6 3.301 1.295 0.138 0.441 1.000 0.800 CA 1.065 Z: 10 8.982 1.558 0.511 0.624 1.000 0.778 CB 1.132 11 residues pruned to eliminate duplicates Z: 17 15.776 1.609 0.667 0.854 1.000 0.500 CB 1.085 17 residues pruned to eliminate duplicates Z: 24 19.649 2.051 0.693 0.527 0.870 0.696 CB 1.321 24 residues pruned to eliminate duplicates Z: 12 7.476 1.461 0.594 0.501 1.000 0.364 CB 0.968 11 residues pruned to eliminate duplicates Z: 9 2.246 1.525 0.602 0.166 0.750 0.375 CB 0.651 6 1.553 1.432 -0.081 0.187 0.800 0.400 C 0.960 ? Z: 23 23.065 2.090 0.686 0.712 0.955 0.682 CA 1.206 23 residues pruned to eliminate duplicates Z: 8 7.279 1.840 0.104 0.755 1.000 0.857 CA 1.079 8 residues pruned to eliminate duplicates Z: 29 17.534 1.904 0.733 0.575 0.786 0.643 CB 1.190 29 residues pruned to eliminate duplicates Z: 11 4.527 1.663 0.535 0.277 0.700 0.400 CA 1.031 11 residues pruned to eliminate duplicates Z: 14 27.567 2.167 0.788 0.901 0.923 0.538 CB 1.526 14 residues pruned to eliminate duplicates Z: 8 7.997 1.808 0.680 0.809 1.000 0.857 CB 0.760 7 residues pruned to eliminate duplicates Z: 15 12.306 1.637 0.433 0.926 1.000 0.857 CB 0.983 12 residues pruned to eliminate duplicates Z: 19 34.551 2.097 0.833 0.938 1.000 0.889 CA 1.473 19 residues pruned to eliminate duplicates Z: 7 7.811 1.895 0.707 0.393 0.833 0.500 CA 1.324 7 residues pruned to eliminate duplicates Z: 9 13.099 1.831 0.768 0.665 1.000 0.750 CB 1.228 8 residues pruned to eliminate duplicates Z: 28 20.561 1.812 0.703 0.685 0.852 0.667 CB 1.270 28 residues pruned to eliminate duplicates Z: 19 26.221 2.037 0.654 0.882 0.944 0.833 CB 1.405 19 residues pruned to eliminate duplicates Z: 16 33.829 2.114 1.088 0.937 1.000 0.467 CB 1.378 16 residues pruned to eliminate duplicates Z: 6 11.965 1.952 0.537 0.812 1.000 0.200 CA 1.360 6 residues pruned to eliminate duplicates Z: 8 15.744 1.926 0.936 0.670 0.857 0.571 C 1.592 8 residues pruned to eliminate duplicates Z: 16 9.955 1.582 0.453 0.852 0.733 0.467 CB 1.128 16 residues pruned to eliminate duplicates Z: 6 4.734 1.513 0.304 0.474 1.000 0.600 CB 1.102 Z: 13 24.035 2.035 1.086 0.750 1.000 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 17 13.066 1.775 0.111 0.892 1.000 0.812 CA 1.190 17 residues pruned to eliminate duplicates Z: 21 11.040 1.897 0.349 0.445 0.850 0.550 CB 1.201 21 residues pruned to eliminate duplicates Z: 7 2.185 1.415 0.152 0.235 0.667 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 11 6.409 1.599 0.572 0.390 0.900 0.600 CA 1.006 11 residues pruned to eliminate duplicates Z: 6 15.070 2.341 0.501 0.833 1.000 0.400 CB 1.439 Z: 8 3.350 1.564 0.518 0.539 0.714 0.714 CB 0.719 Z: 12 6.763 1.474 0.612 0.511 0.818 0.364 CB 1.037 12 residues pruned to eliminate duplicates Z: 16 15.239 1.896 0.833 0.630 0.867 0.600 CA 1.157 16 residues pruned to eliminate duplicates Z: 16 16.318 1.732 0.518 0.827 0.933 0.667 CB 1.294 16 residues pruned to eliminate duplicates Z: 14 12.973 1.654 0.684 0.827 0.846 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 2.895 1.204 0.397 0.733 0.667 0.667 CB 0.855 Z: 16 13.921 1.747 0.519 0.862 0.933 0.667 CA 1.066 16 residues pruned to eliminate duplicates Z: 22 25.219 2.008 0.678 0.796 0.952 0.667 CA 1.324 22 residues pruned to eliminate duplicates Z: 15 26.943 2.108 1.066 0.924 0.857 0.643 CA 1.354 15 residues pruned to eliminate duplicates Z: 18 20.980 1.801 0.842 0.864 0.941 0.647 CB 1.194 18 residues pruned to eliminate duplicates Z: 44 18.044 1.852 0.354 0.581 0.907 0.721 CB 1.119 40 residues pruned to eliminate duplicates Z: 25 14.094 1.790 0.512 0.589 0.958 0.667 CB 1.018 25 residues pruned to eliminate duplicates Z: 7 2.670 1.597 0.122 0.369 0.667 0.500 CB 1.050 Z: 7 4.881 1.437 0.479 0.593 0.833 0.500 CB 1.030 Z: 6 5.593 1.407 0.810 0.792 1.000 0.600 CB 0.761 6 residues pruned to eliminate duplicates Z: 28 31.572 2.002 0.827 0.712 0.926 0.704 CB 1.481 28 residues pruned to eliminate duplicates Z: 6 4.767 1.576 0.068 0.626 1.000 0.800 O 1.125 6 residues pruned to eliminate duplicates Z: 9 2.861 1.424 0.285 0.403 0.625 0.500 CB 0.979 Z: 11 7.651 1.488 0.479 0.566 0.900 0.700 CA 1.147 11 residues pruned to eliminate duplicates Z: 9 8.565 1.743 0.165 0.902 1.000 0.875 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 3.896 1.527 0.103 0.543 0.857 0.286 CB 0.978 Z: 17 24.295 1.958 1.163 0.883 1.000 0.750 CB 1.037 17 residues pruned to eliminate duplicates Z: 9 10.396 1.692 0.254 0.902 1.000 0.875 CA 1.236 9 residues pruned to eliminate duplicates Z: 13 14.539 1.717 0.598 0.882 1.000 0.750 CB 1.106 15 residues pruned to eliminate duplicates Z: 8 9.862 1.727 0.428 0.858 1.000 1.000 CB 1.112 Z: 9 4.703 1.839 0.336 0.298 0.750 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 22 10.685 1.588 0.510 0.528 0.905 0.571 CB 1.045 21 residues pruned to eliminate duplicates Z: 34 16.688 1.676 0.545 0.574 0.848 0.515 CA 1.231 34 residues pruned to eliminate duplicates Z: 7 3.316 1.447 0.598 0.337 0.833 0.667 CB 0.840 Z: 9 3.165 1.409 0.209 0.263 0.750 0.125 N 1.148 Z: 26 14.621 1.722 0.590 0.519 0.840 0.400 CA 1.248 19 residues pruned to eliminate duplicates Z: 9 12.352 1.694 0.469 0.871 1.000 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 10.852 1.964 0.424 0.580 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 6.348 1.737 0.308 0.635 1.000 0.500 CB 0.870 Z: 19 8.205 1.701 0.415 0.418 0.778 0.500 CB 1.125 23 residues pruned to eliminate duplicates Z: 9 15.754 2.019 0.628 0.653 1.000 0.625 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 10.964 1.680 0.439 0.845 1.000 0.875 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 4.820 1.479 0.819 0.478 0.667 0.500 CA 1.121 9 residues pruned to eliminate duplicates Z: 7 5.492 1.592 0.078 0.630 0.833 0.667 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 10.697 1.633 0.766 0.769 1.000 0.625 CB 1.034 9 residues pruned to eliminate duplicates Z: 17 12.077 1.588 0.586 0.886 0.875 0.312 CB 0.988 17 residues pruned to eliminate duplicates Z: 9 7.586 1.711 0.694 0.568 0.875 0.750 CB 0.990 Z: 35 15.730 1.879 0.475 0.438 0.824 0.559 CB 1.260 35 residues pruned to eliminate duplicates Z: 6 3.405 1.713 0.102 0.481 0.800 0.600 CB 1.028 Z: 14 31.095 2.220 1.133 0.904 1.000 0.385 CB 1.297 14 residues pruned to eliminate duplicates Z: 17 19.631 1.845 0.769 0.858 1.000 0.562 CB 1.108 17 residues pruned to eliminate duplicates Z: 12 7.707 1.851 0.129 0.503 0.909 0.545 CB 1.218 12 residues pruned to eliminate duplicates Z: 13 9.547 1.645 0.410 0.465 0.917 0.583 CA 1.343 9 residues pruned to eliminate duplicates Z: 20 18.333 1.955 0.705 0.700 0.947 0.737 CA 1.110 20 residues pruned to eliminate duplicates 6 1.308 1.360 -0.036 0.636 1.000 0.600 CB 0.393 ? Z: 10 6.240 1.592 0.466 0.594 0.778 0.667 CB 1.047 6 1.252 1.326 0.047 0.590 0.800 0.400 CB 0.462 ? Z: 20 13.047 1.929 0.372 0.533 0.842 0.737 CB 1.300 20 residues pruned to eliminate duplicates Z: 6 4.956 1.508 0.320 0.591 1.000 0.600 CB 1.020 Z: 22 30.968 2.248 0.712 0.465 1.000 0.524 CA 1.821 22 residues pruned to eliminate duplicates Z: 9 3.474 1.325 0.513 0.463 0.875 0.250 CB 0.727 Z: 26 23.028 2.000 0.658 0.553 0.920 0.680 CB 1.434 26 residues pruned to eliminate duplicates Z: 33 26.385 2.019 0.808 0.430 0.938 0.625 CB 1.465 33 residues pruned to eliminate duplicates Z: 6 4.050 1.210 0.322 0.763 1.000 0.800 CB 0.896 Z: 6 7.448 1.584 0.497 0.650 1.000 1.000 O 1.222 3 residues pruned to eliminate duplicates Z: 10 14.116 1.919 1.060 0.468 0.889 0.667 CB 1.383 Z: 13 8.474 1.787 0.080 0.479 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 12 12.296 1.739 0.586 0.905 0.909 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 17 14.731 2.013 0.532 0.435 0.875 0.500 CA 1.460 17 residues pruned to eliminate duplicates Z: 8 6.539 1.532 0.666 0.718 1.000 0.714 CA 0.795 8 residues pruned to eliminate duplicates Z: 16 14.960 1.648 0.375 0.892 1.000 0.800 CB 1.224 16 residues pruned to eliminate duplicates Z: 12 4.305 1.483 0.221 0.421 0.909 0.545 CB 0.856 10 residues pruned to eliminate duplicates Z: 12 14.731 1.953 0.428 0.648 1.000 0.727 CA 1.388 12 residues pruned to eliminate duplicates Z: 10 4.006 1.583 0.087 0.439 0.778 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 12 8.557 1.931 0.412 0.389 0.818 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 9 2.423 1.355 0.434 0.083 0.750 0.375 O 1.008 Z: 16 10.237 1.655 0.271 0.647 0.867 0.733 CB 1.264 18 residues pruned to eliminate duplicates Z: 15 10.661 1.674 0.890 0.393 0.857 0.643 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 2.821 1.449 0.091 0.280 0.833 0.167 C 1.122 Z: 24 23.092 1.962 0.883 0.648 0.913 0.565 CB 1.244 24 residues pruned to eliminate duplicates Z: 7 3.783 1.541 0.362 0.474 0.833 0.333 CA 0.907 Z: 16 16.112 1.860 0.300 0.890 1.000 0.867 CB 1.237 22 residues pruned to eliminate duplicates Z: 13 12.652 1.647 0.452 0.890 1.000 0.833 CA 1.099 13 residues pruned to eliminate duplicates Z: 8 3.380 1.534 0.359 0.357 0.714 0.571 CA 1.001 Z: 11 8.795 1.501 0.603 0.625 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 9 4.120 1.452 0.599 0.320 0.750 0.750 CA 1.020 Z: 6 6.044 1.837 0.807 0.250 0.800 0.600 N 1.357 Z: 11 3.539 1.488 0.490 0.350 0.800 0.400 CB 0.742 11 residues pruned to eliminate duplicates Z: 6 3.134 1.322 0.165 0.492 1.000 0.600 CB 0.918 Z: 14 7.939 1.890 0.580 0.329 0.846 0.538 CB 1.052 14 residues pruned to eliminate duplicates Z: 6 3.672 1.476 0.015 0.739 1.000 0.800 CA 0.884 6 residues pruned to eliminate duplicates Z: 11 10.697 1.744 0.338 0.901 1.000 1.000 CA 1.035 11 residues pruned to eliminate duplicates Z: 6 3.558 1.517 0.243 0.429 0.800 0.600 C 1.135 Z: 6 3.572 1.463 0.132 0.766 1.000 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 10 16.254 1.862 0.805 0.880 0.889 0.778 CA 1.314 10 residues pruned to eliminate duplicates Z: 13 14.897 1.714 0.648 0.941 1.000 0.750 CB 1.056 12 residues pruned to eliminate duplicates Z: 11 14.036 1.800 0.548 0.928 1.000 0.800 CB 1.115 11 residues pruned to eliminate duplicates Z: 21 20.197 1.960 0.488 0.833 0.950 0.650 CA 1.223 21 residues pruned to eliminate duplicates Z: 16 10.662 1.761 0.194 0.841 0.867 0.800 CB 1.127 16 residues pruned to eliminate duplicates Z: 15 12.754 1.962 0.343 0.616 0.929 0.786 CB 1.249 22 residues pruned to eliminate duplicates Z: 12 4.795 1.780 0.231 0.331 0.727 0.545 CB 1.092 Z: 7 6.020 1.817 0.668 0.337 0.833 0.167 CB 1.163 7 residues pruned to eliminate duplicates Z: 23 18.685 1.897 0.684 0.478 0.909 0.727 CA 1.403 23 residues pruned to eliminate duplicates Z: 7 3.017 1.418 0.218 0.644 0.667 0.667 CA 0.936 Z: 14 14.575 1.639 0.401 0.903 1.000 0.923 CB 1.255 14 residues pruned to eliminate duplicates 6 1.820 1.127 0.173 0.575 1.000 0.600 CA 0.573 ? 8 1.368 1.329 0.277 0.289 0.571 0.429 CB 0.676 ? Z: 8 4.394 1.763 -0.048 0.545 0.857 0.429 CB 1.105 Z: 17 18.887 1.884 0.384 0.878 1.000 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 24 12.265 1.943 0.431 0.429 0.783 0.522 CB 1.266 33 residues pruned to eliminate duplicates Z: 12 9.887 1.624 0.553 0.604 1.000 0.818 CB 1.071 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 22.847 1.872 1.011 0.868 1.000 0.600 CA 1.403 11 residues pruned to eliminate duplicates Z: 11 20.917 1.890 0.806 0.869 1.000 0.800 CA 1.415 11 residues pruned to eliminate duplicates Z: 16 13.867 1.743 0.806 0.593 0.867 0.600 CA 1.201 16 residues pruned to eliminate duplicates Z: 14 15.434 1.939 0.829 0.674 0.769 0.538 CA 1.336 14 residues pruned to eliminate duplicates Z: 12 15.163 1.921 0.801 0.737 0.818 0.545 CA 1.305 12 residues pruned to eliminate duplicates Z: 15 20.324 1.824 0.989 0.613 1.000 0.571 CA 1.345 16 residues pruned to eliminate duplicates Z: 11 19.318 1.880 0.789 0.921 0.900 0.700 CA 1.419 11 residues pruned to eliminate duplicates Z: 15 21.322 1.824 1.050 0.696 0.929 0.429 CB 1.372 16 residues pruned to eliminate duplicates Z: 10 25.361 2.011 1.146 0.894 1.000 0.333 CA 1.405 10 residues pruned to eliminate duplicates Z: 14 21.720 2.097 0.756 0.782 0.846 0.462 CB 1.508 14 residues pruned to eliminate duplicates Z: 14 25.156 2.152 0.836 0.751 0.923 0.385 CA 1.528 15 residues pruned to eliminate duplicates Z: 12 31.726 2.222 0.930 0.926 1.000 0.727 CA 1.564 12 residues pruned to eliminate duplicates Z: 12 29.077 2.177 0.965 0.833 0.909 0.727 CA 1.692 12 residues pruned to eliminate duplicates Z: 14 22.785 2.154 0.726 0.737 0.846 0.462 CA 1.624 14 residues pruned to eliminate duplicates Z: 14 20.342 2.148 0.681 0.769 0.846 0.462 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 20.051 2.117 0.765 0.831 0.769 0.385 CB 1.454 14 residues pruned to eliminate duplicates Z: 20 21.864 1.915 0.697 0.728 0.895 0.421 CB 1.405 20 residues pruned to eliminate duplicates Z: 14 28.230 2.119 1.067 0.770 0.923 0.308 CB 1.525 14 residues pruned to eliminate duplicates Z: 12 31.829 2.131 1.220 0.880 0.909 0.545 CB 1.618 12 residues pruned to eliminate duplicates Z: 17 11.117 1.775 0.279 0.800 0.938 0.688 CB 1.004 17 residues pruned to eliminate duplicates Z: 13 18.053 2.079 0.568 0.837 1.000 0.750 CA 1.196 13 residues pruned to eliminate duplicates Z: 18 20.376 1.961 0.764 0.820 0.941 0.824 CB 1.150 18 residues pruned to eliminate duplicates Z: 55 37.615 2.008 0.588 0.750 0.963 0.722 CA 1.333 70 residues pruned to eliminate duplicates Z: 19 15.618 2.002 0.632 0.537 0.889 0.556 CB 1.222 19 residues pruned to eliminate duplicates Z: 19 10.302 1.785 0.463 0.555 0.778 0.444 CB 1.133 19 residues pruned to eliminate duplicates Z: 27 22.402 1.990 0.582 0.704 0.885 0.462 CB 1.310 27 residues pruned to eliminate duplicates Z: 55 40.924 2.034 0.692 0.738 0.944 0.796 CB 1.384 55 residues pruned to eliminate duplicates Z: 39 35.503 2.080 0.705 0.806 0.921 0.842 CA 1.350 39 residues pruned to eliminate duplicates Z: 13 15.510 2.076 0.749 0.780 0.917 0.500 CB 1.051 13 residues pruned to eliminate duplicates Z: 12 25.557 2.215 0.852 0.908 1.000 0.818 CA 1.334 12 residues pruned to eliminate duplicates Z: 43 29.959 2.040 0.689 0.712 0.881 0.667 CA 1.256 43 residues pruned to eliminate duplicates Z: 15 14.507 2.004 0.365 0.836 1.000 0.786 CB 1.061 15 residues pruned to eliminate duplicates Z: 14 22.818 2.093 0.677 0.887 1.000 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 23.024 2.160 0.758 0.917 1.000 0.909 CB 1.290 12 residues pruned to eliminate duplicates Z: 15 17.381 2.021 0.496 0.861 1.000 0.786 CB 1.130 15 residues pruned to eliminate duplicates Z: 20 15.587 1.969 0.635 0.639 0.947 0.789 CB 1.030 20 residues pruned to eliminate duplicates Z: 14 22.892 2.118 0.836 0.941 1.000 0.923 CB 1.134 14 residues pruned to eliminate duplicates Z: 16 21.579 2.007 0.852 0.929 1.000 0.733 CB 1.049 16 residues pruned to eliminate duplicates Z: 15 22.743 2.021 1.150 0.896 1.000 0.500 CB 1.002 15 residues pruned to eliminate duplicates Z: 15 18.789 1.994 0.936 0.781 0.857 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 13 21.184 2.104 0.937 0.918 1.000 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 15 20.711 2.039 0.982 0.852 0.929 0.429 CB 1.091 15 residues pruned to eliminate duplicates Z: 14 19.608 2.068 0.829 0.907 1.000 0.615 CB 1.022 14 residues pruned to eliminate duplicates Z: 16 23.615 1.964 0.980 0.881 1.000 0.533 CB 1.135 16 residues pruned to eliminate duplicates Z: 24 15.013 1.906 0.491 0.459 0.870 0.522 CB 1.321 24 residues pruned to eliminate duplicates Z: 23 15.528 2.019 0.347 0.444 0.909 0.500 CB 1.418 23 residues pruned to eliminate duplicates Z: 7 8.050 2.031 0.005 0.855 1.000 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 25 14.256 1.905 0.331 0.501 0.917 0.500 CB 1.250 25 residues pruned to eliminate duplicates Z: 24 24.647 2.013 0.618 0.724 1.000 0.522 CA 1.289 24 residues pruned to eliminate duplicates Z: 56 42.866 1.985 0.845 0.718 0.964 0.473 CB 1.344 56 residues pruned to eliminate duplicates Z: 26 30.786 2.028 0.882 0.663 0.920 0.520 CA 1.508 26 residues pruned to eliminate duplicates Z: 42 42.411 2.010 0.981 0.768 0.976 0.488 CB 1.345 42 residues pruned to eliminate duplicates Z: 45 40.823 1.998 1.017 0.738 0.955 0.568 CB 1.292 45 residues pruned to eliminate duplicates Z: 24 33.806 2.043 0.852 0.747 1.000 0.609 CA 1.494 24 residues pruned to eliminate duplicates Z: 39 34.636 1.948 0.776 0.703 0.921 0.500 CB 1.466 39 residues pruned to eliminate duplicates Z: 26 31.993 2.067 0.838 0.679 0.920 0.480 CB 1.554 26 residues pruned to eliminate duplicates Z: 24 30.365 2.123 0.777 0.762 0.913 0.609 CB 1.456 24 residues pruned to eliminate duplicates Z: 21 43.421 2.204 0.996 0.833 1.000 0.550 CA 1.655 21 residues pruned to eliminate duplicates Z: 39 45.182 2.091 1.136 0.806 0.895 0.500 CB 1.405 39 residues pruned to eliminate duplicates Z: 61 42.827 1.967 0.958 0.690 0.900 0.517 CB 1.341 61 residues pruned to eliminate duplicates Z: 36 41.923 2.091 1.109 0.798 0.886 0.486 CB 1.398 36 residues pruned to eliminate duplicates Z: 41 43.927 2.074 0.989 0.777 0.950 0.575 CB 1.388 41 residues pruned to eliminate duplicates Z: 40 45.315 2.071 1.024 0.765 0.974 0.436 CB 1.404 40 residues pruned to eliminate duplicates Z: 40 37.858 2.056 0.960 0.758 0.949 0.462 CB 1.261 40 residues pruned to eliminate duplicates Z: 34 25.472 2.104 0.576 0.589 0.848 0.515 CB 1.447 34 residues pruned to eliminate duplicates Z: 50 34.202 2.051 0.786 0.677 0.857 0.429 CB 1.322 50 residues pruned to eliminate duplicates Z: 51 36.194 2.054 0.793 0.644 0.920 0.500 CB 1.320 51 residues pruned to eliminate duplicates Z: 43 22.272 1.989 0.482 0.389 0.929 0.429 CB 1.413 51 residues pruned to eliminate duplicates Z: 8 3.375 1.827 0.258 0.380 0.571 0.286 CA 1.103 8 residues pruned to eliminate duplicates Z: 47 19.277 1.948 0.389 0.431 0.891 0.500 CB 1.265 57 residues pruned to eliminate duplicates Z: 31 18.950 2.034 0.345 0.472 0.900 0.467 CB 1.445 31 residues pruned to eliminate duplicates Z: 32 16.760 2.026 0.325 0.466 0.839 0.452 CB 1.384 32 residues pruned to eliminate duplicates Z: 53 20.358 1.914 0.390 0.356 0.846 0.500 CB 1.464 53 residues pruned to eliminate duplicates Z: 57 26.081 1.978 0.559 0.485 0.821 0.482 CB 1.397 57 residues pruned to eliminate duplicates Z: 43 16.973 1.934 0.416 0.463 0.857 0.452 CB 1.159 43 residues pruned to eliminate duplicates Z: 35 12.156 1.873 0.328 0.298 0.824 0.500 CB 1.276 35 residues pruned to eliminate duplicates Z: 26 10.415 1.919 0.421 0.244 0.760 0.400 CB 1.351 26 residues pruned to eliminate duplicates Z: 26 18.601 1.961 0.484 0.486 0.960 0.440 CB 1.350 26 residues pruned to eliminate duplicates Z: 26 16.831 1.971 0.484 0.467 0.840 0.400 CA 1.417 26 residues pruned to eliminate duplicates Z: 43 21.410 1.992 0.396 0.513 0.857 0.643 CB 1.369 43 residues pruned to eliminate duplicates Z: 24 16.431 2.005 0.429 0.436 0.870 0.478 CB 1.469 24 residues pruned to eliminate duplicates Z: 40 18.756 1.989 0.384 0.420 0.872 0.436 CB 1.360 40 residues pruned to eliminate duplicates Z: 26 15.579 1.973 0.325 0.448 0.920 0.440 CB 1.367 26 residues pruned to eliminate duplicates Z: 31 14.898 1.992 0.269 0.353 0.867 0.567 CB 1.455 31 residues pruned to eliminate duplicates Z: 11 5.921 1.698 0.602 0.460 0.900 0.600 CB 0.797 Z: 7 3.197 1.290 0.677 0.410 0.833 0.500 N 0.796 7 residues pruned to eliminate duplicates Z: 10 7.831 1.793 0.429 0.546 0.778 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 11 9.324 1.736 0.650 0.656 0.800 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 8 13.251 2.009 0.502 0.729 1.000 0.714 CB 1.351 9 residues pruned to eliminate duplicates Z: 6 3.196 1.500 0.431 0.404 0.800 0.600 CA 0.921 6 residues pruned to eliminate duplicates Z: 22 16.661 1.888 0.560 0.592 0.952 0.619 CB 1.187 22 residues pruned to eliminate duplicates Z: 25 15.727 1.828 0.549 0.561 0.917 0.542 CB 1.166 25 residues pruned to eliminate duplicates Z: 24 12.478 1.899 0.327 0.476 0.913 0.565 CB 1.158 33 residues pruned to eliminate duplicates Z: 26 14.763 1.799 0.509 0.504 0.960 0.640 CB 1.129 26 residues pruned to eliminate duplicates Z: 22 15.671 1.972 0.481 0.556 1.000 0.762 CB 1.109 22 residues pruned to eliminate duplicates Z: 24 15.341 1.913 0.520 0.535 0.957 0.652 CB 1.111 24 residues pruned to eliminate duplicates Z: 25 15.173 1.864 0.434 0.507 0.958 0.583 CA 1.201 25 residues pruned to eliminate duplicates Z: 18 11.891 1.847 0.544 0.507 0.941 0.529 CB 1.066 18 residues pruned to eliminate duplicates Z: 24 17.133 1.941 0.461 0.588 0.957 0.783 CB 1.211 24 residues pruned to eliminate duplicates Z: 23 18.131 1.903 0.547 0.631 0.955 0.727 CB 1.216 23 residues pruned to eliminate duplicates Z: 25 17.140 1.879 0.542 0.595 1.000 0.667 CB 1.103 23 residues pruned to eliminate duplicates Z: 6 3.192 1.661 0.669 0.310 0.800 0.600 CB 0.795 Z: 6 11.944 1.853 1.210 0.443 1.000 1.000 CA 1.383 6 residues pruned to eliminate duplicates Z: 11 15.675 2.211 0.319 0.592 0.900 0.700 CA 1.729 11 residues pruned to eliminate duplicates Z: 12 9.702 2.190 0.467 0.269 0.727 0.364 CA 1.628 12 residues pruned to eliminate duplicates Z: 24 25.114 2.119 0.634 0.404 1.000 0.478 CA 1.673 24 residues pruned to eliminate duplicates Z: 23 23.622 2.088 0.670 0.458 0.955 0.591 CA 1.579 23 residues pruned to eliminate duplicates Z: 25 26.037 2.129 0.703 0.508 0.958 0.500 CB 1.518 25 residues pruned to eliminate duplicates Z: 18 20.567 2.222 0.389 0.476 1.000 0.471 CA 1.656 18 residues pruned to eliminate duplicates Z: 22 23.826 2.085 0.618 0.435 1.000 0.476 CA 1.649 22 residues pruned to eliminate duplicates Z: 17 23.256 2.274 0.567 0.472 0.938 0.625 CA 1.790 17 residues pruned to eliminate duplicates Z: 24 28.328 2.223 0.658 0.471 0.957 0.522 CA 1.727 24 residues pruned to eliminate duplicates Z: 25 25.596 2.141 0.595 0.448 1.000 0.583 CA 1.615 25 residues pruned to eliminate duplicates Z: 24 26.105 2.177 0.689 0.488 0.957 0.652 CA 1.566 24 residues pruned to eliminate duplicates Z: 22 36.333 2.298 0.948 0.483 1.000 0.714 CA 1.801 22 residues pruned to eliminate duplicates Z: 11 12.682 1.929 0.819 0.341 1.000 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 26 27.087 1.971 0.910 0.482 0.960 0.560 CA 1.526 26 residues pruned to eliminate duplicates Z: 25 19.003 2.061 0.862 0.347 0.792 0.542 CB 1.508 25 residues pruned to eliminate duplicates Z: 24 28.402 2.169 0.689 0.485 1.000 0.652 CA 1.642 24 residues pruned to eliminate duplicates Z: 14 19.323 2.159 1.006 0.421 0.923 0.538 CA 1.456 14 residues pruned to eliminate duplicates Z: 30 25.934 2.060 0.618 0.420 0.966 0.621 CA 1.627 30 residues pruned to eliminate duplicates Z: 24 29.579 2.214 0.848 0.426 1.000 0.652 CA 1.629 24 residues pruned to eliminate duplicates Z: 12 15.075 1.869 0.714 0.821 1.000 0.818 CA 1.074 11 residues pruned to eliminate duplicates Z: 11 12.442 1.829 0.379 0.883 1.000 0.700 CA 1.128 11 residues pruned to eliminate duplicates Z: 13 13.095 1.781 0.535 0.746 1.000 0.667 CA 1.110 13 residues pruned to eliminate duplicates Z: 12 14.358 1.846 0.659 0.794 1.000 0.727 CA 1.092 12 residues pruned to eliminate duplicates Z: 12 12.966 1.895 0.367 0.705 1.000 0.909 CA 1.253 12 residues pruned to eliminate duplicates Z: 37 29.711 1.978 0.619 0.696 0.944 0.750 CA 1.368 37 residues pruned to eliminate duplicates Z: 9 4.859 1.614 0.815 0.264 0.750 0.375 N 1.023 9 residues pruned to eliminate duplicates Z: 10 6.526 1.709 0.335 0.564 0.778 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 36 11.442 1.555 0.410 0.393 0.886 0.600 CB 1.115 43 residues pruned to eliminate duplicates Z: 6 6.098 1.659 0.490 0.640 0.800 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 12 7.176 1.684 0.723 0.406 0.818 0.545 CB 1.006 12 residues pruned to eliminate duplicates Z: 23 7.248 1.575 0.384 0.431 0.773 0.500 CB 0.985 23 residues pruned to eliminate duplicates Z: 28 19.256 1.915 0.668 0.530 0.926 0.667 CB 1.217 28 residues pruned to eliminate duplicates Z: 15 25.802 2.215 0.678 0.924 0.929 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 31 22.471 1.939 0.941 0.596 0.933 0.533 CB 1.066 31 residues pruned to eliminate duplicates Z: 28 20.412 1.930 1.029 0.529 0.889 0.407 CB 1.097 28 residues pruned to eliminate duplicates Z: 16 28.225 2.041 1.107 0.880 1.000 0.600 CB 1.228 16 residues pruned to eliminate duplicates Z: 19 21.072 2.036 1.118 0.590 0.944 0.500 CB 1.119 19 residues pruned to eliminate duplicates Z: 23 20.819 2.005 1.172 0.605 0.864 0.455 CB 1.068 19 residues pruned to eliminate duplicates Z: 15 27.686 2.089 1.181 0.884 1.000 0.500 CB 1.173 15 residues pruned to eliminate duplicates Z: 25 22.055 1.987 1.085 0.585 0.875 0.458 CB 1.145 25 residues pruned to eliminate duplicates Z: 16 14.472 2.008 0.834 0.718 0.800 0.467 CB 1.042 16 residues pruned to eliminate duplicates Z: 23 24.913 2.036 1.079 0.664 0.909 0.682 CB 1.186 23 residues pruned to eliminate duplicates Z: 17 26.499 1.979 0.921 0.911 1.000 0.562 CA 1.235 17 residues pruned to eliminate duplicates Z: 24 23.135 1.919 0.773 0.681 0.957 0.652 CA 1.255 24 residues pruned to eliminate duplicates Z: 16 9.327 1.703 0.693 0.460 0.733 0.667 CB 1.187 16 residues pruned to eliminate duplicates Z: 26 16.572 1.765 0.582 0.685 0.920 0.680 CB 1.089 41 residues pruned to eliminate duplicates Z: 13 10.195 1.781 0.552 0.403 0.917 0.500 CA 1.286 13 residues pruned to eliminate duplicates Z: 9 15.105 1.947 0.630 0.796 1.000 0.750 CA 1.299 9 residues pruned to eliminate duplicates Z: 14 10.928 1.696 0.638 0.460 0.923 0.538 CB 1.232 14 residues pruned to eliminate duplicates Z: 15 9.322 1.688 0.765 0.472 0.786 0.714 CB 1.095 15 residues pruned to eliminate duplicates Z: 11 13.685 1.946 0.591 0.581 1.000 0.800 CA 1.293 11 residues pruned to eliminate duplicates Z: 22 14.785 1.788 0.532 0.594 0.905 0.762 CB 1.191 22 residues pruned to eliminate duplicates Z: 6 4.515 1.913 0.196 0.431 1.000 0.600 CB 0.948 6 residues pruned to eliminate duplicates Z: 31 22.055 1.895 0.691 0.580 0.900 0.500 CB 1.293 64 residues pruned to eliminate duplicates Z: 8 5.754 1.730 0.236 0.474 1.000 0.571 CA 1.045 8 residues pruned to eliminate duplicates Z: 10 7.138 1.840 0.438 0.495 0.889 0.667 CB 1.016 9 residues pruned to eliminate duplicates Z: 14 28.296 2.290 0.583 0.890 1.000 0.846 CB 1.557 14 residues pruned to eliminate duplicates Z: 27 18.336 1.956 0.602 0.556 0.885 0.577 CB 1.229 27 residues pruned to eliminate duplicates Z: 29 17.693 1.885 0.660 0.460 0.893 0.571 CB 1.247 21 residues pruned to eliminate duplicates Z: 15 22.169 2.174 0.414 0.889 1.000 0.857 CB 1.388 15 residues pruned to eliminate duplicates Z: 16 20.443 2.247 0.238 0.779 1.000 0.533 CA 1.483 16 residues pruned to eliminate duplicates Z: 26 19.229 2.065 0.429 0.599 0.880 0.680 CB 1.348 26 residues pruned to eliminate duplicates Z: 26 16.707 2.044 0.281 0.557 0.960 0.560 CB 1.258 26 residues pruned to eliminate duplicates Z: 25 18.876 2.100 0.535 0.584 0.875 0.375 CB 1.260 25 residues pruned to eliminate duplicates Z: 27 22.416 1.934 0.867 0.647 0.808 0.500 CA 1.314 27 residues pruned to eliminate duplicates Z: 13 25.158 2.167 1.170 0.834 0.917 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 7 11.373 1.833 1.247 0.578 0.833 0.667 CA 1.255 7 residues pruned to eliminate duplicates Z: 19 24.705 1.978 1.036 0.728 0.889 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 11 9.572 1.768 0.189 0.897 1.000 0.900 CB 1.030 Z: 9 8.733 1.756 0.023 0.902 1.000 1.000 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 9.076 1.743 0.281 0.805 0.900 0.900 CB 1.094 11 residues pruned to eliminate duplicates Z: 15 10.577 1.634 0.294 0.872 1.000 0.714 CB 0.975 12 residues pruned to eliminate duplicates Z: 15 11.089 1.662 0.424 0.897 1.000 0.857 CB 0.896 15 residues pruned to eliminate duplicates Z: 13 10.438 1.708 0.195 0.921 1.000 0.917 CB 1.038 12 residues pruned to eliminate duplicates Z: 15 12.425 1.651 0.581 0.908 1.000 0.857 CB 0.904 15 residues pruned to eliminate duplicates Z: 13 12.973 1.689 0.697 0.922 0.833 0.500 CB 1.102 13 residues pruned to eliminate duplicates Z: 15 11.966 1.683 0.579 0.764 0.929 0.500 CB 1.025 15 residues pruned to eliminate duplicates Z: 13 11.155 1.721 0.615 0.890 1.000 0.500 CB 0.833 13 residues pruned to eliminate duplicates Z: 11 12.424 1.752 0.812 0.900 1.000 0.600 CB 0.884 11 residues pruned to eliminate duplicates Z: 10 9.852 1.877 0.387 0.519 0.889 0.778 CA 1.393 10 residues pruned to eliminate duplicates Z: 8 12.352 1.977 0.665 0.605 0.857 0.857 CA 1.498 8 residues pruned to eliminate duplicates Z: 10 11.705 1.818 0.645 0.539 0.889 0.778 CA 1.412 10 residues pruned to eliminate duplicates Z: 9 8.480 1.903 0.504 0.502 0.750 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 27 10.004 1.477 0.149 0.585 0.962 0.731 CB 1.108 27 residues pruned to eliminate duplicates Z: 20 10.111 1.587 0.132 0.615 0.947 0.842 CB 1.222 20 residues pruned to eliminate duplicates Z: 22 10.702 1.564 0.206 0.620 1.000 0.619 CB 1.105 22 residues pruned to eliminate duplicates Z: 12 5.606 1.563 0.131 0.554 0.909 0.545 CB 0.998 12 residues pruned to eliminate duplicates Z: 17 8.720 1.591 0.223 0.598 0.875 0.625 CB 1.166 17 residues pruned to eliminate duplicates Z: 18 8.948 1.544 0.219 0.662 0.882 0.824 CA 1.124 18 residues pruned to eliminate duplicates Z: 30 14.163 1.614 0.342 0.627 0.931 0.690 CB 1.157 33 residues pruned to eliminate duplicates Z: 16 13.373 1.635 0.512 0.873 1.000 0.733 CB 1.017 16 residues pruned to eliminate duplicates Z: 15 14.513 1.700 0.459 0.905 0.929 0.714 CB 1.199 15 residues pruned to eliminate duplicates Z: 17 14.985 1.667 0.342 0.885 1.000 0.812 CB 1.210 16 residues pruned to eliminate duplicates Z: 16 15.990 1.676 0.381 0.848 1.000 0.733 CA 1.324 16 residues pruned to eliminate duplicates Z: 17 13.762 1.641 0.355 0.772 0.938 0.438 CB 1.297 17 residues pruned to eliminate duplicates Z: 16 16.535 1.684 0.505 0.859 1.000 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 16 17.020 1.680 0.530 0.875 1.000 0.867 CB 1.243 16 residues pruned to eliminate duplicates Z: 29 14.773 1.636 0.496 0.694 0.857 0.607 CB 1.114 29 residues pruned to eliminate duplicates Z: 52 28.805 1.831 0.638 0.697 0.922 0.627 CB 1.219 49 residues pruned to eliminate duplicates Z: 17 15.849 1.809 0.580 0.822 0.938 0.562 CB 1.118 17 residues pruned to eliminate duplicates Z: 52 27.232 1.817 0.475 0.676 0.941 0.510 CB 1.285 54 residues pruned to eliminate duplicates Z: 17 16.107 1.799 0.531 0.871 1.000 0.625 CB 1.066 17 residues pruned to eliminate duplicates Z: 51 25.274 1.851 0.411 0.682 0.940 0.640 CB 1.231 51 residues pruned to eliminate duplicates Z: 16 18.714 1.919 0.540 0.860 0.933 0.733 CB 1.289 16 residues pruned to eliminate duplicates Z: 24 17.152 1.770 0.534 0.713 0.913 0.739 CB 1.189 24 residues pruned to eliminate duplicates Z: 49 28.416 1.874 0.498 0.684 0.958 0.604 CB 1.287 49 residues pruned to eliminate duplicates Z: 27 19.656 1.840 0.611 0.703 0.885 0.654 CB 1.222 27 residues pruned to eliminate duplicates Z: 73 27.203 1.877 0.481 0.562 0.833 0.514 CB 1.303 104 residues pruned to eliminate duplicates Z: 17 20.668 1.857 0.622 0.886 1.000 0.500 CB 1.238 17 residues pruned to eliminate duplicates Z: 20 16.482 1.805 0.543 0.737 0.895 0.737 CB 1.227 20 residues pruned to eliminate duplicates Z: 22 11.092 1.767 0.635 0.469 0.810 0.571 CB 1.068 22 residues pruned to eliminate duplicates Z: 37 21.466 1.846 0.549 0.634 0.917 0.667 CB 1.204 37 residues pruned to eliminate duplicates Z: 27 18.724 1.825 0.512 0.639 0.923 0.615 CB 1.265 27 residues pruned to eliminate duplicates Z: 24 17.352 1.854 0.623 0.644 0.870 0.696 CB 1.209 24 residues pruned to eliminate duplicates Z: 39 26.351 1.919 0.598 0.666 0.895 0.632 CB 1.335 39 residues pruned to eliminate duplicates Z: 16 15.796 1.863 0.600 0.630 0.933 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 21 14.838 1.859 0.679 0.520 0.850 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 31 19.303 1.817 0.612 0.606 0.867 0.500 CB 1.256 31 residues pruned to eliminate duplicates Z: 32 21.640 1.827 0.547 0.616 0.871 0.548 CB 1.415 32 residues pruned to eliminate duplicates Z: 21 16.480 1.899 0.530 0.507 0.900 0.500 CB 1.400 21 residues pruned to eliminate duplicates Z: 20 14.874 1.894 0.840 0.509 0.789 0.474 CB 1.229 20 residues pruned to eliminate duplicates Z: 19 14.579 1.879 0.846 0.454 0.778 0.444 CB 1.336 19 residues pruned to eliminate duplicates Z: 10 9.218 1.833 0.685 0.392 0.778 0.556 CB 1.434 10 residues pruned to eliminate duplicates Z: 7 6.669 1.910 0.450 0.362 0.833 0.667 CA 1.369 7 residues pruned to eliminate duplicates Z: 28 19.282 1.806 0.617 0.621 0.852 0.556 CA 1.330 28 residues pruned to eliminate duplicates Z: 22 19.502 1.841 0.585 0.596 1.000 0.810 CB 1.330 22 residues pruned to eliminate duplicates Z: 29 16.584 1.752 0.540 0.593 0.786 0.429 CA 1.354 29 residues pruned to eliminate duplicates Z: 34 14.240 1.739 0.537 0.425 0.788 0.424 CB 1.272 34 residues pruned to eliminate duplicates Z: 12 15.580 1.853 0.591 0.706 0.909 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 22 16.812 1.890 0.502 0.550 0.905 0.762 CB 1.361 22 residues pruned to eliminate duplicates Z: 34 19.216 1.878 0.620 0.556 0.788 0.424 CB 1.322 34 residues pruned to eliminate duplicates Z: 40 21.952 1.781 0.677 0.563 0.897 0.385 CB 1.234 40 residues pruned to eliminate duplicates Z: 24 17.132 1.845 0.534 0.523 0.957 0.783 CA 1.290 24 residues pruned to eliminate duplicates Z: 24 15.432 1.827 0.642 0.449 0.826 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 28 16.282 1.791 0.494 0.615 0.815 0.556 CA 1.289 28 residues pruned to eliminate duplicates Z: 28 16.883 1.749 0.485 0.637 0.889 0.519 CA 1.237 28 residues pruned to eliminate duplicates Z: 29 16.814 1.751 0.514 0.614 0.893 0.536 CA 1.206 29 residues pruned to eliminate duplicates Z: 21 13.354 1.731 0.700 0.670 0.750 0.400 CB 1.157 21 residues pruned to eliminate duplicates Z: 26 18.916 1.793 0.562 0.599 0.920 0.600 CA 1.336 26 residues pruned to eliminate duplicates Z: 32 14.888 1.648 0.606 0.532 0.806 0.484 CB 1.214 32 residues pruned to eliminate duplicates Z: 47 23.631 1.831 0.575 0.540 0.870 0.674 CB 1.336 47 residues pruned to eliminate duplicates Z: 27 19.019 1.815 0.605 0.601 0.962 0.538 CA 1.210 27 residues pruned to eliminate duplicates Z: 24 18.549 1.857 0.387 0.667 0.957 0.783 CB 1.345 24 residues pruned to eliminate duplicates Z: 19 19.162 2.050 0.616 0.600 0.833 0.667 CA 1.487 19 residues pruned to eliminate duplicates Z: 8 20.816 2.135 0.914 0.796 1.000 0.857 CB 1.486 8 residues pruned to eliminate duplicates Z: 17 19.423 2.179 0.570 0.542 0.875 0.750 CB 1.557 17 residues pruned to eliminate duplicates Z: 13 17.035 2.030 0.861 0.533 0.833 0.750 CA 1.511 13 residues pruned to eliminate duplicates Z: 14 12.865 1.977 0.499 0.507 0.769 0.692 CA 1.554 14 residues pruned to eliminate duplicates Z: 18 22.563 2.119 0.579 0.655 0.941 0.765 CB 1.504 18 residues pruned to eliminate duplicates Z: 19 19.093 2.078 0.482 0.519 0.889 0.500 CB 1.614 19 residues pruned to eliminate duplicates Z: 21 18.260 1.985 0.594 0.472 0.950 0.650 CB 1.396 21 residues pruned to eliminate duplicates Z: 9 16.191 2.304 0.509 0.598 0.875 0.750 CB 1.715 9 residues pruned to eliminate duplicates Z: 12 13.331 2.080 0.730 0.500 0.909 0.818 CB 1.229 12 residues pruned to eliminate duplicates Z: 19 22.112 2.098 0.671 0.541 0.944 0.833 CA 1.513 19 residues pruned to eliminate duplicates Z: 6 7.598 1.794 0.859 0.381 0.800 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 12 15.172 2.172 0.455 0.520 0.909 0.909 CA 1.562 12 residues pruned to eliminate duplicates Z: 13 15.862 2.076 0.511 0.527 0.833 0.750 CB 1.706 13 residues pruned to eliminate duplicates Z: 11 14.435 2.171 0.343 0.556 0.900 0.800 CA 1.647 11 residues pruned to eliminate duplicates Z: 21 17.007 2.133 0.376 0.471 0.900 0.750 CB 1.483 21 residues pruned to eliminate duplicates Z: 22 16.865 2.106 0.598 0.416 0.810 0.619 CB 1.475 22 residues pruned to eliminate duplicates Z: 22 17.112 2.094 0.510 0.458 0.905 0.524 CA 1.363 22 residues pruned to eliminate duplicates Z: 10 7.593 1.992 0.386 0.329 0.778 0.444 CA 1.421 10 residues pruned to eliminate duplicates Z: 25 25.534 2.189 0.764 0.527 0.875 0.625 CA 1.502 25 residues pruned to eliminate duplicates Z: 28 27.775 2.121 0.727 0.504 0.926 0.667 CA 1.570 28 residues pruned to eliminate duplicates Z: 24 19.955 2.096 0.763 0.342 0.913 0.478 CB 1.465 24 residues pruned to eliminate duplicates Z: 25 27.581 2.165 0.714 0.498 0.958 0.750 CB 1.586 25 residues pruned to eliminate duplicates Z: 26 28.382 2.224 0.798 0.478 0.960 0.600 CA 1.512 26 residues pruned to eliminate duplicates Z: 35 24.291 2.064 0.642 0.464 0.912 0.588 CA 1.399 35 residues pruned to eliminate duplicates Z: 50 30.672 2.041 0.679 0.560 0.918 0.673 CA 1.313 50 residues pruned to eliminate duplicates Z: 25 19.963 2.151 0.543 0.411 0.958 0.583 CB 1.406 25 residues pruned to eliminate duplicates Z: 34 27.548 2.136 0.641 0.520 1.000 0.576 CA 1.342 34 residues pruned to eliminate duplicates Z: 27 18.478 1.978 0.630 0.491 0.962 0.577 CA 1.180 27 residues pruned to eliminate duplicates Z: 15 22.923 2.274 1.121 0.431 0.929 0.643 CB 1.469 15 residues pruned to eliminate duplicates Z: 9 7.783 1.642 0.651 0.696 0.750 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 9.383 1.578 0.689 0.664 0.889 0.556 CB 1.134 9 residues pruned to eliminate duplicates Z: 9 12.649 1.668 0.480 0.851 1.000 0.625 C 1.341 9 residues pruned to eliminate duplicates Z: 12 9.726 1.648 0.680 0.565 0.818 0.455 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 14.352 1.666 0.690 0.852 1.000 0.875 C 1.334 12 residues pruned to eliminate duplicates Z: 8 12.943 1.681 0.679 0.882 1.000 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 5.810 1.714 0.406 0.433 1.000 0.800 N 1.156 Z: 6 5.043 1.684 0.512 0.436 1.000 1.000 CA 0.946 12 residues pruned to eliminate duplicates Z: 28 13.469 1.907 0.432 0.346 0.778 0.444 CB 1.443 28 residues pruned to eliminate duplicates Z: 26 14.803 1.953 0.668 0.340 0.800 0.360 CB 1.352 26 residues pruned to eliminate duplicates Z: 34 13.521 1.762 0.549 0.347 0.758 0.333 CB 1.345 29 residues pruned to eliminate duplicates Z: 6 4.694 1.418 0.957 0.426 0.800 0.400 CB 1.021 6 residues pruned to eliminate duplicates Z: 20 8.829 1.787 0.477 0.382 0.737 0.526 CB 1.180 20 residues pruned to eliminate duplicates Z: 20 10.454 1.843 0.633 0.386 0.789 0.474 CB 1.139 20 residues pruned to eliminate duplicates Z: 35 16.880 1.874 0.575 0.412 0.882 0.500 CB 1.220 35 residues pruned to eliminate duplicates Z: 31 13.649 1.932 0.316 0.486 0.867 0.633 CB 1.146 31 residues pruned to eliminate duplicates Z: 31 15.109 1.952 0.276 0.411 0.900 0.567 CB 1.351 31 residues pruned to eliminate duplicates Z: 11 6.111 1.836 0.519 0.160 0.800 0.300 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 6.850 1.957 0.360 0.246 0.889 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 3.585 1.849 -0.008 0.313 0.875 0.375 CA 0.972 9 residues pruned to eliminate duplicates Z: 7 3.220 1.377 0.186 0.523 0.833 0.500 CB 0.944 7 residues pruned to eliminate duplicates Z: 20 9.083 1.923 0.360 0.222 0.895 0.474 CB 1.234 20 residues pruned to eliminate duplicates Z: 24 22.958 2.007 0.531 0.747 0.870 0.522 CB 1.437 24 residues pruned to eliminate duplicates Z: 27 22.968 2.000 0.592 0.658 0.846 0.462 CB 1.444 27 residues pruned to eliminate duplicates Z: 24 23.611 1.987 0.714 0.709 0.870 0.522 CA 1.375 24 residues pruned to eliminate duplicates Z: 22 31.387 2.069 0.787 0.793 0.952 0.619 CB 1.505 22 residues pruned to eliminate duplicates Z: 26 27.275 2.021 0.618 0.690 0.920 0.560 CA 1.524 26 residues pruned to eliminate duplicates Z: 25 26.232 2.048 0.554 0.721 0.917 0.750 CB 1.504 25 residues pruned to eliminate duplicates Z: 25 23.087 2.000 0.761 0.691 0.792 0.250 CB 1.420 25 residues pruned to eliminate duplicates Z: 28 23.097 1.990 0.670 0.637 0.815 0.407 CB 1.445 28 residues pruned to eliminate duplicates Z: 25 32.191 2.075 0.881 0.726 0.917 0.625 CA 1.499 25 residues pruned to eliminate duplicates Z: 20 31.511 2.072 0.870 0.882 0.895 0.684 CB 1.509 20 residues pruned to eliminate duplicates Z: 26 28.317 1.983 0.800 0.703 0.880 0.480 CB 1.498 26 residues pruned to eliminate duplicates Z: 22 29.181 2.020 0.852 0.817 0.857 0.286 CB 1.508 22 residues pruned to eliminate duplicates Z: 13 19.818 2.058 0.976 0.616 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 25 27.045 2.053 0.621 0.712 0.917 0.542 CA 1.493 25 residues pruned to eliminate duplicates Z: 19 34.853 2.080 0.893 0.921 1.000 0.778 CB 1.468 19 residues pruned to eliminate duplicates Z: 25 30.416 2.083 0.774 0.724 0.958 0.667 CA 1.432 25 residues pruned to eliminate duplicates Z: 20 30.975 2.124 0.889 0.814 0.947 0.526 CA 1.422 20 residues pruned to eliminate duplicates Z: 25 28.787 2.083 0.790 0.686 0.958 0.708 CA 1.387 25 residues pruned to eliminate duplicates Z: 25 29.653 2.083 0.750 0.709 0.958 0.792 CA 1.433 25 residues pruned to eliminate duplicates Z: 28 27.381 1.997 0.761 0.639 0.926 0.630 CB 1.421 28 residues pruned to eliminate duplicates Z: 41 32.583 2.007 0.720 0.718 0.950 0.775 CB 1.290 40 residues pruned to eliminate duplicates Z: 13 22.675 2.155 0.906 0.898 1.000 0.583 CA 1.140 13 residues pruned to eliminate duplicates Z: 20 17.997 2.057 0.554 0.586 0.947 0.474 CA 1.255 20 residues pruned to eliminate duplicates Z: 24 18.675 1.910 0.798 0.617 0.870 0.609 CA 1.168 24 residues pruned to eliminate duplicates Z: 14 21.887 2.185 1.067 0.727 0.846 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 13 29.104 2.253 1.121 0.807 1.000 0.500 CA 1.345 13 residues pruned to eliminate duplicates Z: 22 19.330 1.993 0.563 0.674 0.905 0.714 CA 1.274 22 residues pruned to eliminate duplicates Z: 12 24.457 2.160 0.947 0.930 1.000 0.636 CA 1.226 12 residues pruned to eliminate duplicates Z: 12 22.408 2.302 0.960 0.804 0.818 0.455 CA 1.403 12 residues pruned to eliminate duplicates Z: 16 22.140 1.963 0.933 0.674 0.933 0.667 CA 1.374 16 residues pruned to eliminate duplicates 477 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 10 E: 11 F: 59 G: 15 H: 31 I: 146 J: 9 K: 38 L: 35 M: 78 N: 24 CC for partial structure against native data = 33.33 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.435, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4246 peaks > 0.5 sigma used to seed fragment search Space for about 812 unique residues taking solvent into account 733 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.607 2.076 0.589 0.521 0.941 0.765 CB 1.348 B: 14 24.700 2.118 0.994 0.882 0.923 0.462 CB 1.272 C: 26 19.778 2.090 0.438 0.552 0.880 0.640 CB 1.422 D: 16 21.877 2.073 0.583 0.883 1.000 0.933 CA 1.245 E: 26 14.255 1.955 0.531 0.455 0.840 0.520 CB 1.187 21 residues pruned to eliminate duplicates F: 14 23.257 2.094 0.762 0.849 1.000 0.769 CB 1.295 14 residues pruned to eliminate duplicates G: 15 20.262 2.197 0.373 0.912 1.000 0.929 CB 1.271 15 residues pruned to eliminate duplicates H: 29 22.430 2.091 0.533 0.520 0.821 0.536 CA 1.578 27 residues pruned to eliminate duplicates I: 15 19.432 2.029 0.670 0.933 1.000 0.929 CB 1.070 J: 18 16.715 2.186 0.629 0.483 0.824 0.647 CB 1.407 16 residues pruned to eliminate duplicates K: 18 39.037 2.306 0.710 0.933 1.000 0.529 CA 1.674 L: 12 22.660 2.240 0.765 0.898 1.000 0.727 CA 1.236 M: 19 30.563 2.215 0.840 0.887 0.833 0.667 CA 1.529 19 residues pruned to eliminate duplicates N: 18 21.284 2.112 0.376 0.847 1.000 0.706 CB 1.318 O: 20 13.910 1.972 0.724 0.356 0.789 0.474 CB 1.390 P: 11 15.749 2.222 0.319 0.610 0.900 0.600 CA 1.701 11 residues pruned to eliminate duplicates Q: 16 15.980 2.156 0.395 0.551 1.000 0.800 CB 1.305 16 residues pruned to eliminate duplicates R: 12 20.452 1.981 0.840 0.925 1.000 0.818 CA 1.187 S: 14 13.018 2.059 0.695 0.427 0.846 0.615 CB 1.319 14 residues pruned to eliminate duplicates T: 15 21.425 2.085 0.719 0.919 1.000 0.857 CB 1.125 15 residues pruned to eliminate duplicates U: 32 28.448 2.114 0.581 0.523 0.935 0.677 CA 1.597 45 residues pruned to eliminate duplicates V: 18 22.031 2.070 0.538 0.874 1.000 0.765 CB 1.222 18 residues pruned to eliminate duplicates W: 14 15.510 2.218 0.179 0.938 1.000 0.923 CA 1.143 14 residues pruned to eliminate duplicates X: 44 29.378 2.113 0.746 0.480 0.930 0.651 CA 1.332 34 residues pruned to eliminate duplicates Y: 24 16.975 2.106 0.472 0.417 0.783 0.522 CA 1.591 24 residues pruned to eliminate duplicates Z: 6 7.537 1.941 0.609 0.730 0.800 0.800 CA 1.097 6 residues pruned to eliminate duplicates Z: 16 22.023 2.069 0.699 0.924 1.000 0.867 CB 1.136 16 residues pruned to eliminate duplicates Z: 12 31.875 2.158 1.233 0.916 1.000 0.545 CA 1.409 12 residues pruned to eliminate duplicates Z: 19 30.987 2.216 0.509 0.908 1.000 0.722 CA 1.551 19 residues pruned to eliminate duplicates Z: 14 24.417 2.253 0.710 0.920 1.000 0.615 CB 1.238 15 residues pruned to eliminate duplicates Z: 19 42.089 2.220 1.016 0.930 1.000 0.556 CA 1.550 18 residues pruned to eliminate duplicates Z: 18 15.127 2.065 0.426 0.600 0.941 0.706 CB 1.203 18 residues pruned to eliminate duplicates Z: 15 20.301 2.113 0.881 0.917 0.929 0.714 CB 1.037 14 residues pruned to eliminate duplicates Z: 15 25.589 2.191 0.903 0.883 1.000 0.857 CB 1.186 15 residues pruned to eliminate duplicates Z: 20 35.817 2.143 0.753 0.921 1.000 0.579 CA 1.539 20 residues pruned to eliminate duplicates Z: 19 41.596 2.274 0.930 0.913 1.000 0.611 CA 1.581 19 residues pruned to eliminate duplicates Z: 18 35.395 2.217 0.709 0.906 1.000 0.647 CA 1.612 18 residues pruned to eliminate duplicates Z: 13 22.719 2.041 0.965 0.863 0.917 0.500 CA 1.309 13 residues pruned to eliminate duplicates Z: 14 26.642 2.135 1.162 0.923 1.000 0.308 CB 1.124 15 residues pruned to eliminate duplicates Z: 15 12.630 1.972 0.643 0.393 0.786 0.429 N 1.485 15 residues pruned to eliminate duplicates Z: 13 10.739 2.106 -0.017 0.824 1.000 0.833 CA 1.131 13 residues pruned to eliminate duplicates Z: 10 9.129 1.854 0.620 0.522 0.889 0.444 CB 1.115 Z: 15 25.080 2.128 1.086 0.914 0.929 0.571 CB 1.150 15 residues pruned to eliminate duplicates Z: 19 21.812 2.042 0.371 0.886 1.000 0.778 CA 1.325 Z: 7 3.547 1.720 0.350 0.378 0.667 0.500 CB 1.066 Z: 8 9.515 1.795 0.273 0.809 1.000 0.714 CA 1.203 8 residues pruned to eliminate duplicates Z: 13 26.748 2.134 1.058 0.882 1.000 0.583 CA 1.272 13 residues pruned to eliminate duplicates Z: 11 18.349 1.811 1.046 0.899 0.900 0.700 CB 1.244 10 residues pruned to eliminate duplicates Z: 19 26.149 2.041 0.592 0.925 0.944 0.722 CA 1.409 19 residues pruned to eliminate duplicates Z: 13 11.049 2.045 0.197 0.831 1.000 0.833 CB 0.979 13 residues pruned to eliminate duplicates Z: 14 27.718 2.237 0.748 0.891 1.000 0.769 CB 1.414 13 residues pruned to eliminate duplicates Z: 13 27.039 2.151 1.205 0.912 1.000 0.583 CA 1.165 17 residues pruned to eliminate duplicates Z: 17 18.998 2.118 0.543 0.577 0.875 0.750 CB 1.542 17 residues pruned to eliminate duplicates Z: 19 28.910 2.105 0.616 0.901 1.000 0.833 CA 1.429 19 residues pruned to eliminate duplicates Z: 16 20.413 2.181 0.686 0.533 0.933 0.667 CA 1.486 19 residues pruned to eliminate duplicates Z: 21 26.502 2.092 0.564 0.860 0.950 0.600 CA 1.402 21 residues pruned to eliminate duplicates Z: 55 24.024 1.807 0.630 0.552 0.833 0.481 CB 1.266 Z: 12 21.374 2.016 0.991 0.927 0.909 0.455 CA 1.238 12 residues pruned to eliminate duplicates Z: 18 23.954 2.071 0.525 0.914 1.000 0.824 CA 1.301 19 residues pruned to eliminate duplicates Z: 18 25.818 2.113 0.540 0.909 1.000 0.706 CA 1.366 18 residues pruned to eliminate duplicates Z: 12 17.953 2.215 0.438 0.886 1.000 0.909 CA 1.226 12 residues pruned to eliminate duplicates Z: 18 21.619 2.040 0.612 0.642 0.941 0.824 CB 1.482 18 residues pruned to eliminate duplicates Z: 20 29.406 2.134 0.668 0.916 1.000 0.789 CA 1.338 19 residues pruned to eliminate duplicates Z: 15 10.661 2.004 0.385 0.502 0.714 0.500 CB 1.434 7 residues pruned to eliminate duplicates Z: 14 12.453 1.909 0.718 0.460 0.923 0.615 CA 1.189 14 residues pruned to eliminate duplicates Z: 19 29.831 2.030 0.735 0.904 1.000 0.889 CA 1.421 19 residues pruned to eliminate duplicates Z: 18 29.601 2.126 0.619 0.926 0.941 0.647 CB 1.554 17 residues pruned to eliminate duplicates Z: 12 11.147 1.756 0.958 0.517 0.818 0.727 CB 1.174 7 residues pruned to eliminate duplicates Z: 17 25.142 2.010 1.079 0.810 1.000 0.500 CB 1.148 15 residues pruned to eliminate duplicates Z: 9 11.255 1.996 0.128 0.899 1.000 1.000 CA 1.263 Z: 13 22.282 2.173 0.955 0.916 1.000 0.833 CA 1.069 13 residues pruned to eliminate duplicates Z: 19 27.515 2.171 0.632 0.915 0.944 0.833 CA 1.370 19 residues pruned to eliminate duplicates Z: 29 32.038 2.217 0.851 0.632 1.000 0.643 CA 1.303 29 residues pruned to eliminate duplicates Z: 7 7.655 2.036 0.509 0.557 0.833 0.833 CB 1.155 Z: 18 25.132 2.074 0.448 0.843 1.000 0.765 CB 1.511 18 residues pruned to eliminate duplicates Z: 17 17.274 1.704 0.552 0.883 1.000 0.625 CB 1.181 Z: 14 29.985 2.139 1.239 0.882 0.923 0.462 CB 1.361 15 residues pruned to eliminate duplicates Z: 19 37.691 2.209 0.825 0.882 0.944 0.500 CA 1.688 19 residues pruned to eliminate duplicates Z: 17 23.378 1.964 0.532 0.884 1.000 0.812 CA 1.403 27 residues pruned to eliminate duplicates Z: 10 8.816 1.931 0.379 0.783 0.889 0.556 CB 0.967 10 residues pruned to eliminate duplicates Z: 19 31.449 2.053 0.806 0.911 1.000 0.833 CA 1.417 19 residues pruned to eliminate duplicates Z: 19 26.116 2.230 0.484 0.853 0.889 0.611 CA 1.546 19 residues pruned to eliminate duplicates Z: 17 21.083 1.947 0.524 0.865 0.938 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 7 6.874 1.640 0.589 0.758 1.000 0.833 CB 0.855 Z: 42 18.007 1.867 0.400 0.475 0.902 0.561 CB 1.223 42 residues pruned to eliminate duplicates Z: 14 29.608 2.155 1.025 0.863 1.000 0.923 CB 1.380 14 residues pruned to eliminate duplicates Z: 12 25.092 2.276 1.014 0.889 0.909 0.455 CA 1.307 12 residues pruned to eliminate duplicates Z: 17 21.702 2.005 0.817 0.872 0.938 0.562 CA 1.158 17 residues pruned to eliminate duplicates Z: 18 18.047 1.834 0.437 0.826 1.000 0.588 CA 1.252 18 residues pruned to eliminate duplicates Z: 69 40.305 2.161 0.675 0.576 0.912 0.632 CA 1.377 60 residues pruned to eliminate duplicates Z: 14 24.929 2.092 1.008 0.870 0.846 0.462 CB 1.419 14 residues pruned to eliminate duplicates Z: 8 8.472 1.661 0.375 0.773 1.000 0.857 CA 1.101 8 residues pruned to eliminate duplicates Z: 18 16.300 1.738 0.400 0.837 1.000 0.529 CA 1.215 13 residues pruned to eliminate duplicates Z: 24 17.819 1.766 0.699 0.605 0.913 0.522 CB 1.227 15 residues pruned to eliminate duplicates Z: 34 15.729 1.940 0.429 0.418 0.848 0.424 CB 1.268 Z: 9 11.306 1.995 0.169 0.868 1.000 0.750 CA 1.253 9 residues pruned to eliminate duplicates Z: 8 3.544 1.936 0.146 0.369 0.714 0.571 CB 0.972 Z: 20 24.986 2.004 0.493 0.888 0.947 0.842 CA 1.457 20 residues pruned to eliminate duplicates Z: 8 12.937 1.899 0.971 0.639 0.857 0.714 CA 1.337 7 residues pruned to eliminate duplicates Z: 16 19.927 1.917 0.870 0.911 0.933 0.800 CB 1.089 14 residues pruned to eliminate duplicates Z: 23 15.801 1.896 0.642 0.532 0.909 0.727 CB 1.153 Z: 13 13.711 2.115 0.099 0.918 1.000 0.917 CA 1.201 13 residues pruned to eliminate duplicates Z: 11 9.864 1.907 0.840 0.488 0.800 0.700 CA 1.124 11 residues pruned to eliminate duplicates Z: 35 24.482 2.005 0.566 0.511 0.853 0.618 CB 1.551 35 residues pruned to eliminate duplicates Z: 10 10.774 1.907 0.132 0.813 1.000 0.889 CA 1.268 9 residues pruned to eliminate duplicates Z: 19 24.855 2.071 0.491 0.892 1.000 0.944 CA 1.363 19 residues pruned to eliminate duplicates Z: 19 42.388 2.220 1.017 0.911 0.944 0.556 CA 1.674 20 residues pruned to eliminate duplicates Z: 11 31.558 2.322 0.987 0.907 1.000 0.600 CB 1.537 11 residues pruned to eliminate duplicates Z: 15 13.385 1.630 0.192 0.853 1.000 0.857 CB 1.360 Z: 12 29.798 2.221 1.246 0.922 1.000 0.909 CA 1.267 12 residues pruned to eliminate duplicates Z: 17 16.579 2.051 0.485 0.569 0.875 0.562 CA 1.455 17 residues pruned to eliminate duplicates Z: 6 8.300 1.838 0.833 0.630 0.800 0.800 N 1.218 Z: 22 27.094 2.041 0.681 0.771 0.952 0.714 CA 1.424 21 residues pruned to eliminate duplicates Z: 33 14.341 1.907 0.417 0.378 0.812 0.375 CB 1.315 23 residues pruned to eliminate duplicates Z: 13 14.069 2.037 0.427 0.888 1.000 0.750 CA 1.007 13 residues pruned to eliminate duplicates Z: 13 19.726 1.863 1.123 0.853 0.917 0.667 CA 1.161 12 residues pruned to eliminate duplicates Z: 27 14.039 1.715 0.352 0.554 0.923 0.654 CA 1.221 Z: 12 32.761 2.217 1.112 0.907 1.000 0.545 CA 1.500 12 residues pruned to eliminate duplicates Z: 11 14.353 2.318 0.201 0.914 1.000 0.900 CA 1.153 11 residues pruned to eliminate duplicates Z: 12 18.236 1.970 0.653 0.925 1.000 0.818 CA 1.185 13 residues pruned to eliminate duplicates Z: 16 14.854 1.884 0.354 0.869 1.000 0.800 CA 1.099 16 residues pruned to eliminate duplicates Z: 14 24.886 2.176 0.666 0.941 1.000 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 9 6.141 1.618 0.868 0.484 0.750 0.625 CB 0.974 Z: 16 4.355 1.921 0.180 0.249 0.667 0.400 CB 0.994 Z: 18 32.617 2.071 0.767 0.923 1.000 0.765 CA 1.520 18 residues pruned to eliminate duplicates Z: 9 14.493 2.019 0.237 0.919 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 11 11.508 2.022 0.503 0.811 0.800 0.300 CB 1.142 11 residues pruned to eliminate duplicates Z: 22 28.594 2.055 0.714 0.782 0.905 0.571 CA 1.527 22 residues pruned to eliminate duplicates Z: 15 11.994 1.769 0.150 0.895 1.000 0.857 CB 1.129 15 residues pruned to eliminate duplicates Z: 18 30.922 1.956 1.152 0.918 1.000 0.588 CB 1.257 18 residues pruned to eliminate duplicates Z: 15 11.054 1.911 0.262 0.863 1.000 0.857 CA 0.899 15 residues pruned to eliminate duplicates Z: 18 33.573 2.138 1.193 0.880 1.000 0.647 CB 1.258 18 residues pruned to eliminate duplicates Z: 15 9.201 1.709 0.545 0.459 0.857 0.643 CB 1.133 15 residues pruned to eliminate duplicates Z: 9 19.208 1.944 0.913 0.906 1.000 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 20 31.828 2.140 0.850 0.856 0.947 0.632 CA 1.435 20 residues pruned to eliminate duplicates Z: 11 14.536 1.916 0.428 0.876 0.900 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 35 30.019 2.067 0.862 0.573 0.912 0.529 CB 1.368 28 residues pruned to eliminate duplicates Z: 18 22.959 2.050 0.565 0.873 1.000 0.882 CA 1.265 17 residues pruned to eliminate duplicates Z: 6 3.197 1.698 -0.087 0.530 1.000 0.600 CB 0.895 Z: 15 8.752 1.821 0.734 0.475 0.857 0.500 CB 0.886 15 residues pruned to eliminate duplicates Z: 19 27.726 2.058 0.751 0.901 0.944 0.667 CA 1.371 19 residues pruned to eliminate duplicates Z: 7 3.729 1.470 0.213 0.639 0.667 0.500 N 1.125 Z: 7 10.255 1.675 0.735 0.813 1.000 1.000 CA 1.097 7 residues pruned to eliminate duplicates Z: 33 21.030 1.858 0.466 0.599 0.938 0.656 CA 1.324 33 residues pruned to eliminate duplicates Z: 19 28.238 2.053 0.623 0.902 1.000 0.778 CB 1.424 19 residues pruned to eliminate duplicates Z: 17 23.281 1.956 0.594 0.892 1.000 0.750 CB 1.342 17 residues pruned to eliminate duplicates Z: 8 4.787 1.941 0.187 0.613 0.714 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 10 10.790 1.828 0.793 0.488 0.778 0.667 CA 1.429 10 residues pruned to eliminate duplicates Z: 18 26.056 2.169 0.930 0.699 0.882 0.412 CA 1.426 14 residues pruned to eliminate duplicates Z: 16 27.627 1.981 0.740 0.904 1.000 0.800 CA 1.474 16 residues pruned to eliminate duplicates Z: 20 28.278 1.970 0.782 0.860 0.947 0.421 CB 1.435 20 residues pruned to eliminate duplicates Z: 20 27.082 1.992 0.819 0.903 0.947 0.842 CB 1.291 19 residues pruned to eliminate duplicates Z: 24 19.578 1.906 0.715 0.608 0.957 0.739 CB 1.178 28 residues pruned to eliminate duplicates Z: 10 11.944 1.659 0.704 0.826 1.000 0.778 CA 1.062 Z: 11 11.148 1.843 0.295 0.833 1.000 0.800 CA 1.108 11 residues pruned to eliminate duplicates Z: 16 11.198 1.926 0.623 0.415 0.800 0.467 CB 1.264 7 residues pruned to eliminate duplicates Z: 7 2.745 1.591 0.649 0.356 0.667 0.333 CA 0.749 Z: 14 28.694 2.126 1.233 0.949 1.000 0.462 CB 1.157 15 residues pruned to eliminate duplicates Z: 13 30.109 2.237 0.900 0.907 1.000 0.417 CB 1.453 23 residues pruned to eliminate duplicates Z: 14 6.124 1.644 0.179 0.362 0.846 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 25.439 2.138 1.257 0.886 0.833 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 9.505 1.572 0.362 0.747 0.889 0.667 CB 1.335 9 residues pruned to eliminate duplicates Z: 14 18.860 1.854 0.789 0.933 1.000 0.538 CA 1.101 14 residues pruned to eliminate duplicates Z: 20 23.772 1.917 0.992 0.837 0.947 0.632 CB 1.127 20 residues pruned to eliminate duplicates Z: 33 16.373 1.926 0.360 0.445 0.875 0.469 CB 1.336 32 residues pruned to eliminate duplicates Z: 8 15.888 2.235 0.674 0.470 1.000 0.714 CB 1.655 8 residues pruned to eliminate duplicates Z: 16 15.465 1.927 0.247 0.883 1.000 0.867 CA 1.201 16 residues pruned to eliminate duplicates Z: 15 13.710 1.767 0.210 0.904 1.000 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 25 16.265 1.866 0.621 0.542 0.958 0.625 CB 1.099 25 residues pruned to eliminate duplicates Z: 38 13.983 1.855 0.321 0.414 0.892 0.514 CB 1.151 39 residues pruned to eliminate duplicates Z: 16 17.050 1.786 0.443 0.848 0.933 0.600 CA 1.358 16 residues pruned to eliminate duplicates Z: 52 29.322 1.879 0.500 0.669 0.922 0.667 CB 1.353 52 residues pruned to eliminate duplicates Z: 7 9.484 1.670 0.565 0.734 1.000 0.833 CB 1.200 Z: 12 13.871 1.561 0.588 0.869 1.000 0.727 CA 1.232 10 residues pruned to eliminate duplicates Z: 29 19.730 2.054 0.533 0.493 0.929 0.536 CB 1.284 29 residues pruned to eliminate duplicates Z: 10 9.074 1.881 0.585 0.412 0.889 0.667 CB 1.251 Z: 7 11.821 1.977 0.276 0.872 1.000 0.833 CA 1.393 7 residues pruned to eliminate duplicates Z: 6 8.114 1.667 0.837 0.769 1.000 1.000 CB 0.934 Z: 68 42.235 2.186 0.582 0.616 0.925 0.716 CB 1.445 67 residues pruned to eliminate duplicates Z: 18 22.918 1.997 0.467 0.894 0.941 0.647 CA 1.447 18 residues pruned to eliminate duplicates Z: 20 10.198 1.476 0.495 0.524 0.895 0.737 CA 1.158 20 residues pruned to eliminate duplicates Z: 21 24.880 2.169 0.691 0.493 0.950 0.550 CA 1.607 21 residues pruned to eliminate duplicates Z: 15 15.865 1.764 0.469 0.946 1.000 0.857 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 5.858 1.695 0.376 0.854 1.000 1.000 CB 0.830 Z: 16 19.948 1.945 0.460 0.840 1.000 0.667 CA 1.354 16 residues pruned to eliminate duplicates Z: 26 24.011 2.148 0.825 0.546 0.880 0.640 CB 1.332 26 residues pruned to eliminate duplicates Z: 14 19.000 1.821 0.814 0.932 1.000 0.462 CB 1.114 14 residues pruned to eliminate duplicates Z: 15 17.724 1.720 0.624 0.832 1.000 0.571 CA 1.273 15 residues pruned to eliminate duplicates Z: 17 23.897 1.949 0.713 0.894 0.938 0.688 CB 1.370 17 residues pruned to eliminate duplicates Z: 12 13.272 1.662 0.691 0.860 0.818 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 21 23.222 2.151 0.786 0.371 0.950 0.550 CA 1.634 18 residues pruned to eliminate duplicates Z: 14 17.177 1.881 0.391 0.919 1.000 0.846 CB 1.283 14 residues pruned to eliminate duplicates Z: 20 20.707 1.940 0.699 0.841 0.895 0.842 CA 1.201 20 residues pruned to eliminate duplicates Z: 17 26.823 2.067 0.988 0.903 1.000 0.438 CB 1.163 17 residues pruned to eliminate duplicates Z: 14 15.217 2.056 0.265 0.903 1.000 0.769 CA 1.157 14 residues pruned to eliminate duplicates Z: 7 2.709 1.515 0.094 0.301 1.000 0.333 C 0.832 Z: 8 10.441 1.767 0.304 0.789 1.000 0.857 CA 1.328 8 residues pruned to eliminate duplicates Z: 18 18.045 1.824 0.534 0.822 0.882 0.706 CB 1.341 18 residues pruned to eliminate duplicates Z: 8 6.415 2.051 0.031 0.895 0.857 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 19 26.325 2.216 0.593 0.929 0.944 0.889 CA 1.302 19 residues pruned to eliminate duplicates Z: 17 19.093 2.158 0.543 0.580 0.875 0.625 CB 1.516 17 residues pruned to eliminate duplicates Z: 17 28.978 2.002 1.085 0.892 1.000 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 9 5.940 1.680 0.601 0.546 0.750 0.625 CA 0.996 Z: 18 31.154 2.058 1.162 0.890 1.000 0.647 CB 1.222 18 residues pruned to eliminate duplicates Z: 7 6.720 1.807 0.306 0.826 0.833 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 10 13.167 1.831 0.610 0.835 1.000 0.556 CA 1.115 10 residues pruned to eliminate duplicates Z: 10 11.484 1.659 0.667 0.859 0.889 0.556 CA 1.146 10 residues pruned to eliminate duplicates Z: 7 3.237 1.715 0.219 0.549 0.667 0.500 N 0.903 Z: 11 10.275 1.846 0.596 0.581 0.900 0.600 CB 1.133 Z: 7 7.520 1.817 0.387 0.810 0.667 0.333 CB 1.394 7 residues pruned to eliminate duplicates Z: 28 11.465 1.844 0.329 0.463 0.741 0.519 CB 1.262 28 residues pruned to eliminate duplicates 6 0.882 1.518 0.066 0.430 0.800 0.600 CB 0.328 ? Z: 27 14.796 1.665 0.523 0.506 0.962 0.615 CB 1.183 26 residues pruned to eliminate duplicates Z: 19 20.808 2.028 0.536 0.787 0.944 0.667 CB 1.296 19 residues pruned to eliminate duplicates Z: 16 17.252 1.898 0.464 0.901 1.000 0.867 CA 1.144 15 residues pruned to eliminate duplicates Z: 8 3.641 1.397 0.618 0.208 0.857 0.286 CB 1.004 Z: 12 7.541 1.803 0.528 0.410 0.818 0.545 CB 1.108 11 residues pruned to eliminate duplicates Z: 7 5.521 1.647 0.434 0.367 0.833 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 17 26.927 2.204 0.541 0.912 1.000 0.750 CA 1.404 17 residues pruned to eliminate duplicates Z: 13 12.354 2.016 0.198 0.488 1.000 0.667 CA 1.495 13 residues pruned to eliminate duplicates Z: 15 18.582 2.063 0.660 0.831 0.929 0.714 CB 1.173 15 residues pruned to eliminate duplicates Z: 14 8.079 2.009 0.202 0.385 0.846 0.462 CB 1.239 14 residues pruned to eliminate duplicates Z: 19 33.914 1.964 1.004 0.890 1.000 0.722 CB 1.461 19 residues pruned to eliminate duplicates Z: 36 19.860 1.862 0.646 0.511 0.857 0.571 CB 1.264 62 residues pruned to eliminate duplicates Z: 14 10.858 1.772 0.528 0.544 0.846 0.769 CA 1.259 Z: 11 10.224 1.604 0.648 0.876 0.900 0.600 CA 0.987 11 residues pruned to eliminate duplicates Z: 23 15.226 1.705 0.511 0.590 0.955 0.727 CB 1.211 24 residues pruned to eliminate duplicates Z: 6 4.642 1.954 0.778 0.546 1.000 0.600 CB 0.572 5 residues pruned to eliminate duplicates Z: 11 11.291 1.994 0.740 0.449 0.800 0.400 CB 1.356 14 residues pruned to eliminate duplicates Z: 13 5.262 1.496 0.396 0.488 0.917 0.833 CB 0.804 Z: 9 10.518 1.939 0.124 0.889 1.000 1.000 CA 1.228 9 residues pruned to eliminate duplicates Z: 16 15.110 1.761 0.454 0.917 1.000 0.800 CB 1.076 Z: 13 11.918 1.919 0.386 0.600 0.917 0.750 CB 1.282 13 residues pruned to eliminate duplicates Z: 21 26.534 1.979 0.640 0.909 0.950 0.850 CB 1.366 21 residues pruned to eliminate duplicates Z: 19 30.538 2.207 0.880 0.869 0.889 0.556 CB 1.426 19 residues pruned to eliminate duplicates Z: 15 14.175 1.829 0.217 0.912 1.000 0.857 CA 1.205 15 residues pruned to eliminate duplicates Z: 11 13.944 1.673 0.743 0.882 0.900 0.800 CA 1.216 12 residues pruned to eliminate duplicates Z: 10 9.751 1.907 0.432 0.648 0.889 0.778 CB 1.166 11 residues pruned to eliminate duplicates Z: 6 8.204 1.468 0.735 0.790 1.000 0.600 CB 1.117 Z: 8 11.660 1.799 0.361 0.901 1.000 0.714 CB 1.284 Z: 15 14.807 1.831 0.278 0.872 0.929 0.786 CB 1.327 15 residues pruned to eliminate duplicates Z: 14 12.578 1.673 0.573 0.796 0.923 0.692 CA 1.108 14 residues pruned to eliminate duplicates Z: 19 16.004 1.983 0.355 0.818 0.889 0.833 CB 1.199 19 residues pruned to eliminate duplicates Z: 22 9.445 1.710 0.446 0.394 0.762 0.476 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 14.930 1.715 0.577 0.897 1.000 0.750 CA 1.396 9 residues pruned to eliminate duplicates Z: 6 7.553 1.796 0.151 0.725 1.000 1.000 CA 1.333 6 residues pruned to eliminate duplicates Z: 12 11.958 1.536 0.866 0.906 0.909 0.909 CA 0.984 12 residues pruned to eliminate duplicates Z: 16 23.309 2.014 0.859 0.900 1.000 0.867 CB 1.148 15 residues pruned to eliminate duplicates Z: 14 34.387 2.290 1.102 0.918 1.000 0.462 CB 1.397 14 residues pruned to eliminate duplicates Z: 29 13.739 1.895 0.323 0.453 0.857 0.393 CB 1.269 29 residues pruned to eliminate duplicates Z: 10 5.403 1.814 0.235 0.399 0.778 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 50 37.299 2.043 0.733 0.676 0.939 0.571 CB 1.363 48 residues pruned to eliminate duplicates 6 0.849 1.418 0.362 0.290 0.800 0.400 CB 0.311 ? Z: 15 10.431 1.750 0.505 0.418 1.000 0.643 CB 1.152 15 residues pruned to eliminate duplicates Z: 16 12.978 1.570 0.624 0.884 1.000 0.733 CB 0.950 16 residues pruned to eliminate duplicates Z: 6 8.222 1.713 0.292 0.858 1.000 1.000 CA 1.223 6 residues pruned to eliminate duplicates Z: 9 12.796 1.747 0.462 0.849 1.000 0.750 CB 1.313 8 residues pruned to eliminate duplicates Z: 48 20.129 1.900 0.512 0.425 0.851 0.489 CA 1.299 64 residues pruned to eliminate duplicates Z: 11 6.878 1.756 0.992 0.341 0.800 0.400 CB 0.925 11 residues pruned to eliminate duplicates Z: 8 3.151 1.675 0.662 0.321 0.429 0.429 CB 1.217 Z: 13 7.812 1.748 0.180 0.561 0.917 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 25 14.020 1.694 0.402 0.623 0.917 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 36 16.662 1.940 0.460 0.394 0.857 0.514 CB 1.298 36 residues pruned to eliminate duplicates Z: 7 2.774 1.657 0.492 0.428 0.500 0.500 CB 0.987 Z: 12 5.677 1.596 0.152 0.425 0.818 0.727 CB 1.230 Z: 10 14.137 2.027 0.369 0.785 0.889 0.667 CA 1.487 10 residues pruned to eliminate duplicates Z: 48 32.774 2.180 0.623 0.564 0.957 0.660 CA 1.327 48 residues pruned to eliminate duplicates Z: 9 9.391 1.684 0.622 0.802 0.875 0.750 CA 1.067 9 residues pruned to eliminate duplicates Z: 15 16.440 2.032 0.399 0.940 0.929 0.857 CB 1.155 15 residues pruned to eliminate duplicates Z: 15 5.650 1.539 0.117 0.349 0.786 0.357 N 1.317 15 residues pruned to eliminate duplicates Z: 7 5.096 1.426 0.404 0.635 0.833 0.833 O 1.099 7 residues pruned to eliminate duplicates Z: 12 23.861 2.119 1.018 0.876 0.909 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 9 8.247 1.493 0.418 0.765 1.000 0.500 CA 1.089 9 residues pruned to eliminate duplicates Z: 6 7.152 1.519 0.608 0.802 1.000 0.800 CA 1.006 Z: 16 8.454 2.011 0.250 0.502 0.800 0.600 CB 1.083 21 residues pruned to eliminate duplicates Z: 14 17.718 2.054 0.402 0.862 1.000 0.846 CA 1.253 14 residues pruned to eliminate duplicates Z: 15 15.063 1.648 0.464 0.853 1.000 0.571 CB 1.233 16 residues pruned to eliminate duplicates Z: 17 22.023 1.930 0.534 0.868 1.000 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 40 36.898 2.096 0.880 0.696 0.897 0.590 CA 1.397 85 residues pruned to eliminate duplicates Z: 11 13.491 1.698 0.687 0.875 1.000 0.700 CA 1.083 11 residues pruned to eliminate duplicates Z: 6 5.378 1.819 0.133 0.588 0.800 0.600 N 1.341 7 residues pruned to eliminate duplicates Z: 7 3.874 1.485 0.216 0.746 1.000 0.667 CB 0.703 7 residues pruned to eliminate duplicates Z: 13 13.553 1.747 0.716 0.695 0.917 0.667 CB 1.192 13 residues pruned to eliminate duplicates Z: 26 19.154 2.044 0.808 0.610 0.840 0.360 CB 1.112 26 residues pruned to eliminate duplicates Z: 13 6.772 1.977 0.223 0.441 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 19 26.437 2.113 0.605 0.885 0.944 0.778 CA 1.405 19 residues pruned to eliminate duplicates Z: 17 18.879 1.938 0.450 0.863 1.000 0.688 CA 1.233 17 residues pruned to eliminate duplicates Z: 8 8.607 1.858 0.314 0.496 0.857 0.714 C 1.560 8 residues pruned to eliminate duplicates Z: 6 5.017 1.514 0.578 0.300 1.000 0.600 CB 1.174 Z: 19 16.125 2.055 0.326 0.576 0.889 0.722 CA 1.458 19 residues pruned to eliminate duplicates Z: 6 6.257 1.672 0.666 0.793 0.800 0.800 CA 0.971 12 residues pruned to eliminate duplicates Z: 17 14.616 1.594 0.492 0.875 0.938 0.562 CB 1.192 15 residues pruned to eliminate duplicates Z: 16 17.462 1.996 0.441 0.902 1.000 1.000 CA 1.118 16 residues pruned to eliminate duplicates Z: 15 26.355 2.069 0.900 0.928 1.000 0.857 CA 1.255 Z: 8 2.420 1.491 0.260 0.400 0.714 0.429 CA 0.757 Z: 8 4.940 1.492 0.763 0.501 0.714 0.571 CB 0.993 Z: 52 24.805 1.797 0.500 0.664 0.843 0.569 CA 1.313 52 residues pruned to eliminate duplicates Z: 10 6.093 1.813 0.628 0.376 0.778 0.556 CB 1.010 10 residues pruned to eliminate duplicates Z: 15 12.463 1.805 0.150 0.861 0.929 0.857 CA 1.270 15 residues pruned to eliminate duplicates Z: 8 3.687 1.714 0.187 0.451 0.714 0.429 CB 1.007 Z: 15 16.192 1.775 0.378 0.917 1.000 0.857 CA 1.249 15 residues pruned to eliminate duplicates Z: 18 13.539 1.769 0.541 0.581 0.941 0.706 CB 1.184 18 residues pruned to eliminate duplicates Z: 7 5.848 1.601 0.596 0.430 0.833 0.667 CA 1.206 6 residues pruned to eliminate duplicates Z: 6 2.994 1.319 0.476 0.439 0.800 0.400 CA 0.915 Z: 21 9.850 1.777 0.477 0.433 0.700 0.450 CB 1.285 21 residues pruned to eliminate duplicates Z: 7 5.318 1.742 -0.052 0.598 1.000 0.500 CB 1.197 Z: 6 2.572 1.780 -0.089 0.540 0.800 0.400 CB 0.852 Z: 7 5.289 1.763 0.373 0.482 0.833 0.500 N 1.090 6 residues pruned to eliminate duplicates Z: 13 9.853 1.688 0.366 0.592 0.917 0.750 N 1.232 13 residues pruned to eliminate duplicates Z: 15 17.304 1.786 0.483 0.921 1.000 0.786 CB 1.229 16 residues pruned to eliminate duplicates Z: 10 4.455 1.486 0.136 0.526 0.889 0.556 C 0.965 Z: 12 6.812 1.706 0.752 0.349 0.727 0.364 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 24.016 1.881 1.288 0.933 0.909 0.545 CA 1.292 11 residues pruned to eliminate duplicates Z: 61 24.003 1.794 0.509 0.592 0.850 0.600 CB 1.234 70 residues pruned to eliminate duplicates Z: 17 21.444 2.172 0.759 0.560 0.938 0.750 CB 1.412 16 residues pruned to eliminate duplicates Z: 11 10.401 1.672 0.112 0.885 1.000 0.700 CA 1.278 10 residues pruned to eliminate duplicates Z: 26 17.877 1.850 0.463 0.619 0.960 0.720 CB 1.229 26 residues pruned to eliminate duplicates Z: 17 14.231 1.679 0.793 0.604 0.938 0.750 CA 1.142 11 residues pruned to eliminate duplicates Z: 16 14.701 1.800 0.277 0.868 1.000 0.533 CA 1.207 16 residues pruned to eliminate duplicates Z: 14 30.449 2.101 1.076 0.901 1.000 0.769 CB 1.382 13 residues pruned to eliminate duplicates Z: 14 13.769 1.802 0.635 0.586 1.000 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 8 5.958 1.699 0.583 0.400 0.857 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 17 12.371 1.500 0.296 0.825 1.000 0.750 CB 1.202 17 residues pruned to eliminate duplicates Z: 7 2.561 1.464 0.255 0.736 0.667 0.667 CA 0.691 Z: 20 19.767 2.090 0.709 0.504 0.895 0.684 CB 1.414 20 residues pruned to eliminate duplicates Z: 7 7.494 1.829 0.202 0.601 1.000 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 11 13.352 1.793 0.325 0.868 1.000 0.900 CA 1.299 11 residues pruned to eliminate duplicates Z: 18 15.442 1.787 0.413 0.862 1.000 0.882 CA 1.089 18 residues pruned to eliminate duplicates Z: 10 8.115 1.865 0.603 0.490 0.667 0.333 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 3.512 1.479 0.169 0.409 0.875 0.375 CB 0.903 Z: 9 10.549 1.971 0.398 0.859 1.000 0.750 CA 0.996 9 residues pruned to eliminate duplicates Z: 6 4.663 1.620 0.414 0.393 0.800 0.400 C 1.274 4 residues pruned to eliminate duplicates Z: 7 3.990 1.765 0.254 0.764 0.667 0.333 CB 0.874 Z: 14 22.075 2.034 0.761 0.877 1.000 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 8 5.695 1.725 -0.150 0.731 1.000 1.000 CB 1.192 9 residues pruned to eliminate duplicates Z: 39 15.405 1.917 0.387 0.448 0.842 0.395 CB 1.177 45 residues pruned to eliminate duplicates Z: 15 9.107 1.779 0.475 0.515 0.857 0.714 CB 1.066 15 residues pruned to eliminate duplicates Z: 7 3.571 1.482 0.739 0.394 0.833 0.333 CB 0.760 7 residues pruned to eliminate duplicates Z: 11 11.801 1.841 0.371 0.837 1.000 0.800 CB 1.106 11 residues pruned to eliminate duplicates Z: 63 33.931 2.127 0.553 0.550 0.935 0.629 CB 1.328 79 residues pruned to eliminate duplicates Z: 37 36.634 2.081 0.711 0.810 0.972 0.556 CB 1.346 36 residues pruned to eliminate duplicates Z: 6 2.127 1.675 0.501 0.259 0.600 0.200 CB 0.831 Z: 19 9.613 1.625 0.515 0.493 0.833 0.556 CA 1.113 19 residues pruned to eliminate duplicates Z: 14 5.604 1.574 0.367 0.354 0.846 0.385 CB 0.999 14 residues pruned to eliminate duplicates Z: 38 22.534 1.838 0.516 0.663 0.892 0.703 CA 1.281 38 residues pruned to eliminate duplicates Z: 6 4.130 1.526 0.589 0.662 0.800 0.800 CA 0.820 Z: 30 31.646 2.166 0.722 0.564 0.931 0.862 CA 1.592 30 residues pruned to eliminate duplicates Z: 8 6.044 1.439 0.406 0.648 1.000 0.714 CA 0.984 8 residues pruned to eliminate duplicates Z: 22 19.646 2.153 0.549 0.576 0.857 0.762 CB 1.393 Z: 12 2.437 1.571 0.179 0.332 0.727 0.364 CB 0.656 12 residues pruned to eliminate duplicates Z: 14 25.412 2.291 1.018 0.886 0.846 0.385 CB 1.300 11 residues pruned to eliminate duplicates Z: 11 16.038 1.816 0.721 0.823 1.000 0.500 CA 1.227 11 residues pruned to eliminate duplicates Z: 30 12.162 1.875 0.330 0.377 0.793 0.586 CB 1.302 30 residues pruned to eliminate duplicates Z: 13 33.879 2.226 1.253 0.929 1.000 0.500 CB 1.365 17 residues pruned to eliminate duplicates Z: 6 3.802 1.619 0.432 0.273 1.000 0.400 CB 0.948 Z: 15 11.881 1.769 0.041 0.926 1.000 0.786 CB 1.209 15 residues pruned to eliminate duplicates Z: 8 7.173 1.920 -0.235 0.715 1.000 0.571 CB 1.520 7 residues pruned to eliminate duplicates Z: 10 9.193 1.824 0.873 0.523 0.778 0.778 CA 1.127 10 residues pruned to eliminate duplicates Z: 13 4.982 1.609 0.222 0.453 0.833 0.583 CB 0.920 13 residues pruned to eliminate duplicates Z: 13 21.966 1.898 1.154 0.939 1.000 0.667 CA 1.078 13 residues pruned to eliminate duplicates Z: 12 14.049 1.754 0.506 0.900 1.000 0.909 CB 1.145 12 residues pruned to eliminate duplicates Z: 17 18.191 1.927 0.370 0.891 1.000 0.938 CA 1.237 17 residues pruned to eliminate duplicates Z: 15 14.209 1.775 0.523 0.904 0.929 0.500 CB 1.077 15 residues pruned to eliminate duplicates Z: 15 12.338 1.811 0.273 0.890 0.929 0.643 CA 1.108 15 residues pruned to eliminate duplicates Z: 10 3.098 1.502 0.838 0.191 0.556 0.444 CB 0.973 10 residues pruned to eliminate duplicates Z: 19 23.025 2.065 0.553 0.917 0.944 0.889 CA 1.264 19 residues pruned to eliminate duplicates Z: 11 12.098 1.894 0.453 0.632 1.000 0.700 CA 1.228 11 residues pruned to eliminate duplicates Z: 10 7.049 1.680 0.334 0.550 0.889 0.667 CA 1.123 11 residues pruned to eliminate duplicates Z: 11 16.486 1.836 0.801 0.865 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 13 18.856 2.151 0.487 0.908 1.000 0.917 CA 1.208 13 residues pruned to eliminate duplicates Z: 17 10.824 1.894 0.188 0.884 0.938 0.875 CA 0.927 Z: 26 12.771 1.898 0.235 0.406 0.960 0.600 CB 1.253 26 residues pruned to eliminate duplicates Z: 16 32.875 2.090 1.116 0.901 1.000 0.800 CB 1.370 25 residues pruned to eliminate duplicates Z: 20 19.723 1.876 0.408 0.911 0.947 0.789 CA 1.282 20 residues pruned to eliminate duplicates Z: 9 13.001 1.669 0.656 0.902 1.000 0.875 CA 1.186 9 residues pruned to eliminate duplicates Z: 6 3.440 1.845 0.121 0.178 0.800 0.400 CA 1.371 Z: 15 15.799 1.830 0.380 0.936 0.929 0.857 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 3.100 1.692 -0.040 0.485 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 28 33.336 2.227 0.780 0.506 0.963 0.667 CB 1.670 28 residues pruned to eliminate duplicates Z: 9 9.532 1.646 0.863 0.605 0.875 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 26 13.657 1.630 0.476 0.561 0.920 0.600 CB 1.163 24 residues pruned to eliminate duplicates Z: 37 20.986 2.082 0.590 0.479 0.889 0.583 CA 1.214 37 residues pruned to eliminate duplicates Z: 30 15.773 1.873 0.406 0.507 0.897 0.552 CB 1.232 30 residues pruned to eliminate duplicates Z: 20 20.408 2.047 0.946 0.442 1.000 0.632 CB 1.247 20 residues pruned to eliminate duplicates Z: 9 4.091 1.699 0.523 0.749 1.000 0.500 CB 0.447 9 residues pruned to eliminate duplicates Z: 6 7.533 1.604 0.625 0.829 1.000 0.800 CA 0.973 Z: 34 22.313 1.810 0.616 0.577 0.909 0.636 CB 1.355 34 residues pruned to eliminate duplicates Z: 15 16.484 1.952 0.916 0.702 0.929 0.500 CA 1.056 15 residues pruned to eliminate duplicates Z: 6 5.225 1.349 0.384 0.840 1.000 0.600 C 0.934 2 residues pruned to eliminate duplicates Z: 9 9.911 1.714 0.299 0.859 1.000 0.875 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 16.379 1.700 0.748 0.883 1.000 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 42 31.196 2.069 0.692 0.599 0.951 0.610 CB 1.331 64 residues pruned to eliminate duplicates Z: 15 17.765 2.163 0.186 0.928 1.000 1.000 CA 1.295 17 residues pruned to eliminate duplicates Z: 8 10.788 1.894 0.694 0.556 1.000 0.857 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 4.754 1.602 0.425 0.465 1.000 0.800 N 0.965 Z: 6 3.816 1.600 0.367 0.680 0.800 0.800 CB 0.827 Z: 7 7.111 1.673 0.612 0.676 0.833 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 16 13.408 1.724 0.394 0.861 0.800 0.467 CA 1.323 16 residues pruned to eliminate duplicates Z: 28 19.952 1.916 0.701 0.397 0.926 0.667 CB 1.418 28 residues pruned to eliminate duplicates Z: 11 6.095 1.748 0.142 0.492 0.900 0.600 CB 1.082 11 residues pruned to eliminate duplicates Z: 23 11.268 1.597 0.785 0.404 0.818 0.455 CB 1.139 29 residues pruned to eliminate duplicates Z: 54 31.771 2.117 0.671 0.522 0.906 0.604 CA 1.334 70 residues pruned to eliminate duplicates Z: 31 20.136 1.893 0.617 0.548 0.933 0.533 CB 1.228 31 residues pruned to eliminate duplicates Z: 19 24.044 2.053 0.423 0.903 1.000 0.833 CA 1.382 19 residues pruned to eliminate duplicates Z: 7 2.949 1.900 0.246 0.603 0.667 0.667 CB 0.692 8 residues pruned to eliminate duplicates Z: 12 14.297 2.097 -0.032 0.921 1.000 0.909 CB 1.494 12 residues pruned to eliminate duplicates Z: 72 37.473 2.133 0.546 0.566 0.930 0.620 CA 1.362 72 residues pruned to eliminate duplicates Z: 19 19.299 2.036 0.646 0.485 0.889 0.778 CA 1.551 19 residues pruned to eliminate duplicates Z: 17 22.263 1.856 0.667 0.881 1.000 0.750 CB 1.303 17 residues pruned to eliminate duplicates Z: 34 22.524 2.123 0.643 0.397 0.879 0.606 CA 1.425 34 residues pruned to eliminate duplicates Z: 19 17.242 1.931 0.749 0.710 0.722 0.333 CB 1.378 19 residues pruned to eliminate duplicates Z: 15 10.885 1.623 0.303 0.890 0.929 0.714 CB 1.065 15 residues pruned to eliminate duplicates Z: 27 18.871 1.931 0.669 0.409 0.923 0.692 CA 1.368 27 residues pruned to eliminate duplicates Z: 10 7.803 1.917 0.729 0.411 0.778 0.556 CB 1.108 Z: 12 3.403 1.494 0.010 0.462 0.818 0.545 CB 0.864 13 residues pruned to eliminate duplicates Z: 15 14.227 1.912 0.429 0.450 0.929 0.500 C 1.577 15 residues pruned to eliminate duplicates Z: 8 5.195 1.741 0.336 0.512 0.857 0.429 CB 0.973 8 residues pruned to eliminate duplicates Z: 53 36.233 1.949 0.658 0.656 1.000 0.615 CB 1.345 53 residues pruned to eliminate duplicates Z: 16 15.936 1.915 0.313 0.877 1.000 0.867 CA 1.189 Z: 16 12.951 1.727 0.336 0.878 1.000 0.800 CB 1.051 16 residues pruned to eliminate duplicates Z: 7 6.152 1.551 0.483 0.542 0.833 0.500 CB 1.258 Z: 15 13.857 1.646 0.365 0.798 1.000 0.500 CB 1.270 15 residues pruned to eliminate duplicates Z: 7 8.957 1.607 0.430 0.814 1.000 0.667 CA 1.212 19 residues pruned to eliminate duplicates Z: 15 17.573 1.769 0.618 0.903 1.000 0.714 CB 1.170 15 residues pruned to eliminate duplicates Z: 6 4.885 1.596 0.364 0.295 1.000 0.400 CA 1.261 Z: 13 22.355 2.021 1.063 0.748 1.000 0.500 CA 1.241 13 residues pruned to eliminate duplicates Z: 6 2.540 1.461 0.495 0.490 0.800 0.600 N 0.656 6 residues pruned to eliminate duplicates Z: 15 16.498 1.887 0.346 0.886 1.000 0.786 CB 1.253 15 residues pruned to eliminate duplicates Z: 6 3.551 1.573 0.477 0.295 0.800 0.400 CB 1.074 6 1.841 1.459 0.013 0.463 0.600 0.600 CB 0.963 ? Z: 12 7.543 1.787 0.719 0.447 0.909 0.636 CB 0.860 12 residues pruned to eliminate duplicates 7 1.457 1.282 0.138 0.088 0.833 0.667 CB 0.833 ? Z: 12 5.921 1.486 0.051 0.599 1.000 0.818 CA 1.040 12 residues pruned to eliminate duplicates Z: 8 4.203 1.310 0.628 0.213 1.000 0.714 CA 1.046 Z: 11 18.811 2.031 0.945 0.846 0.900 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 11 4.187 1.492 0.263 0.276 0.800 0.400 CA 1.131 11 residues pruned to eliminate duplicates Z: 25 17.297 1.881 0.485 0.564 0.917 0.583 CB 1.296 14 residues pruned to eliminate duplicates Z: 8 4.292 1.332 0.793 0.699 1.000 0.429 CA 0.567 8 residues pruned to eliminate duplicates Z: 6 5.413 1.660 0.751 0.395 0.800 0.600 N 1.163 6 residues pruned to eliminate duplicates Z: 10 4.583 1.584 0.489 0.509 0.778 0.444 CB 0.826 6 1.411 1.403 0.157 0.190 0.600 0.400 CB 0.940 ? Z: 13 9.457 1.701 0.796 0.452 0.750 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 11 9.232 1.655 0.260 0.668 1.000 0.800 CA 1.198 11 residues pruned to eliminate duplicates Z: 29 14.551 1.757 0.395 0.647 0.893 0.643 CB 1.096 29 residues pruned to eliminate duplicates Z: 9 11.528 1.769 0.837 0.537 0.875 0.625 C 1.382 9 residues pruned to eliminate duplicates Z: 11 18.758 1.981 0.821 0.930 1.000 0.900 CB 1.150 11 residues pruned to eliminate duplicates Z: 10 2.528 1.278 0.426 0.354 0.778 0.444 CB 0.696 Z: 45 17.767 1.914 0.351 0.403 0.864 0.455 CB 1.328 45 residues pruned to eliminate duplicates Z: 34 24.495 2.111 0.686 0.559 0.848 0.606 CB 1.334 44 residues pruned to eliminate duplicates Z: 9 4.170 1.340 0.348 0.427 0.875 0.375 N 1.006 Z: 6 6.145 1.675 0.646 0.803 1.000 1.000 CB 0.765 Z: 17 12.290 1.637 0.334 0.877 1.000 0.875 CB 1.022 17 residues pruned to eliminate duplicates Z: 21 14.333 1.743 0.623 0.651 0.900 0.650 CB 1.094 21 residues pruned to eliminate duplicates Z: 31 18.361 1.989 0.329 0.593 0.900 0.733 CA 1.290 58 residues pruned to eliminate duplicates Z: 19 5.750 1.970 -0.120 0.316 0.722 0.556 CA 1.326 19 residues pruned to eliminate duplicates Z: 20 20.645 2.025 0.660 0.626 0.895 0.684 CA 1.399 20 residues pruned to eliminate duplicates Z: 9 12.308 1.941 0.912 0.801 1.000 0.875 CB 0.901 9 residues pruned to eliminate duplicates Z: 17 17.085 2.053 0.616 0.625 0.875 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 20 10.047 1.783 0.439 0.379 0.842 0.526 CB 1.214 20 residues pruned to eliminate duplicates Z: 6 2.370 1.298 0.606 0.298 0.800 0.400 O 0.797 Z: 23 17.575 2.120 0.457 0.625 0.909 0.636 CB 1.186 Z: 25 13.555 1.896 0.633 0.424 0.792 0.583 CB 1.222 25 residues pruned to eliminate duplicates Z: 15 35.512 2.142 1.327 0.917 1.000 0.643 CB 1.344 14 residues pruned to eliminate duplicates Z: 10 6.434 1.664 0.464 0.493 0.778 0.667 CA 1.140 10 residues pruned to eliminate duplicates Z: 9 4.844 1.551 0.118 0.646 0.875 0.750 C 0.984 9 residues pruned to eliminate duplicates Z: 16 7.547 1.776 0.329 0.316 1.000 0.467 CA 1.012 16 residues pruned to eliminate duplicates Z: 14 9.987 1.539 0.665 0.514 0.923 0.538 CB 1.155 11 residues pruned to eliminate duplicates Z: 20 16.131 1.727 0.573 0.715 0.842 0.632 CA 1.331 20 residues pruned to eliminate duplicates Z: 6 2.292 1.445 0.199 0.373 0.800 0.600 N 0.846 Z: 6 5.381 1.665 0.413 0.491 1.000 0.800 CA 1.032 Z: 10 11.825 1.732 0.722 0.636 0.889 0.667 CA 1.308 9 residues pruned to eliminate duplicates Z: 9 8.958 1.680 0.206 0.860 1.000 0.875 CA 1.150 9 residues pruned to eliminate duplicates Z: 22 13.001 1.596 0.466 0.548 0.905 0.714 CB 1.279 20 residues pruned to eliminate duplicates Z: 7 3.579 1.542 0.094 0.491 0.833 0.833 CB 1.049 6 residues pruned to eliminate duplicates Z: 23 14.761 1.789 0.632 0.635 0.773 0.636 CA 1.229 23 residues pruned to eliminate duplicates Z: 7 3.062 1.559 0.747 0.255 0.500 0.500 O 1.217 Z: 7 3.442 1.418 0.625 0.399 0.833 0.500 CB 0.814 Z: 16 17.855 1.992 1.042 0.839 0.867 0.600 CB 0.977 12 residues pruned to eliminate duplicates Z: 6 2.403 1.499 0.314 0.427 0.800 0.600 CB 0.736 Z: 9 5.307 1.812 0.387 0.620 0.750 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 12 8.416 1.522 0.505 0.543 0.909 0.545 CB 1.168 12 residues pruned to eliminate duplicates Z: 16 9.213 1.600 0.354 0.526 0.933 0.600 CA 1.147 16 residues pruned to eliminate duplicates Z: 23 12.556 1.770 0.682 0.497 0.818 0.545 CB 1.102 23 residues pruned to eliminate duplicates Z: 21 17.619 1.962 0.860 0.526 0.850 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 26 22.856 1.880 0.590 0.749 1.000 0.600 CB 1.225 26 residues pruned to eliminate duplicates Z: 44 22.608 1.910 0.380 0.592 0.953 0.512 CB 1.256 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.017 1.615 0.492 0.840 1.000 0.667 CB 0.761 6 residues pruned to eliminate duplicates Z: 6 7.079 1.687 0.774 0.834 1.000 0.600 CB 0.793 7 residues pruned to eliminate duplicates Z: 6 7.641 1.750 0.495 0.839 1.000 0.400 CB 0.976 5 residues pruned to eliminate duplicates Z: 6 3.199 1.561 0.077 0.316 0.800 0.200 CB 1.305 5 residues pruned to eliminate duplicates Z: 13 13.433 1.770 0.554 0.711 0.917 0.667 CA 1.270 11 residues pruned to eliminate duplicates Z: 12 8.694 1.821 0.180 0.662 0.818 0.727 CA 1.284 12 residues pruned to eliminate duplicates Z: 13 10.390 1.843 0.221 0.662 0.917 0.667 CB 1.251 13 residues pruned to eliminate duplicates Z: 11 14.563 2.014 0.322 0.734 1.000 0.900 CA 1.403 11 residues pruned to eliminate duplicates Z: 11 10.984 1.806 0.321 0.858 0.900 0.600 CA 1.191 11 residues pruned to eliminate duplicates Z: 13 16.797 1.882 0.499 0.797 1.000 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 9 16.742 1.978 0.635 0.904 1.000 1.000 CA 1.304 9 residues pruned to eliminate duplicates Z: 12 15.213 1.952 0.261 0.785 1.000 0.818 CA 1.450 12 residues pruned to eliminate duplicates Z: 12 16.587 1.915 0.565 0.757 1.000 0.636 CA 1.328 13 residues pruned to eliminate duplicates Z: 7 2.804 1.147 0.583 0.509 1.000 0.667 CA 0.624 7 residues pruned to eliminate duplicates Z: 18 21.497 2.195 0.644 0.571 0.941 0.706 CB 1.434 19 residues pruned to eliminate duplicates Z: 6 3.410 1.466 0.989 0.309 1.000 0.400 CA 0.647 6 residues pruned to eliminate duplicates Z: 18 22.101 2.209 0.713 0.536 0.941 0.706 CB 1.453 18 residues pruned to eliminate duplicates Z: 7 4.647 1.651 0.582 0.492 1.000 0.500 CA 0.732 7 residues pruned to eliminate duplicates Z: 17 20.632 2.197 0.452 0.587 1.000 0.688 CB 1.488 17 residues pruned to eliminate duplicates Z: 17 21.171 2.104 0.644 0.583 0.938 0.750 CB 1.508 17 residues pruned to eliminate duplicates Z: 16 23.748 2.206 0.721 0.598 0.933 0.867 CB 1.575 16 residues pruned to eliminate duplicates Z: 19 19.290 2.148 0.759 0.452 0.889 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 4.571 1.908 0.480 0.100 0.800 0.400 C 1.508 6 residues pruned to eliminate duplicates Z: 23 23.570 2.110 0.784 0.408 0.955 0.545 CA 1.541 23 residues pruned to eliminate duplicates Z: 34 29.334 2.115 0.590 0.520 0.970 0.697 CB 1.535 33 residues pruned to eliminate duplicates Z: 6 7.850 1.794 0.729 0.676 1.000 0.600 CA 0.963 13 residues pruned to eliminate duplicates Z: 17 25.788 2.115 1.079 0.493 1.000 0.688 CA 1.477 19 residues pruned to eliminate duplicates Z: 9 9.283 1.658 0.696 0.557 0.875 0.625 CA 1.263 9 residues pruned to eliminate duplicates Z: 46 34.198 2.126 0.744 0.448 0.956 0.644 CA 1.517 75 residues pruned to eliminate duplicates Z: 7 7.823 1.809 1.195 0.493 0.833 0.500 CA 0.972 7 residues pruned to eliminate duplicates Z: 33 31.147 2.089 0.747 0.525 0.938 0.688 CB 1.570 33 residues pruned to eliminate duplicates Z: 33 22.830 2.039 0.664 0.371 0.875 0.562 CB 1.561 33 residues pruned to eliminate duplicates Z: 47 35.064 2.061 0.678 0.474 0.957 0.652 CB 1.605 47 residues pruned to eliminate duplicates Z: 7 11.751 1.951 0.831 0.612 1.000 0.500 N 1.208 7 residues pruned to eliminate duplicates Z: 28 15.598 1.970 0.488 0.500 0.815 0.444 CB 1.256 15 residues pruned to eliminate duplicates Z: 14 33.637 2.168 1.010 0.896 1.000 0.385 CA 1.535 14 residues pruned to eliminate duplicates Z: 29 18.220 1.987 0.639 0.574 0.857 0.429 CB 1.148 29 residues pruned to eliminate duplicates Z: 26 24.082 2.124 0.787 0.599 0.880 0.440 CB 1.312 26 residues pruned to eliminate duplicates Z: 27 20.478 2.071 0.640 0.576 0.885 0.462 CB 1.242 27 residues pruned to eliminate duplicates Z: 35 25.913 1.985 0.772 0.579 0.882 0.441 CB 1.326 22 residues pruned to eliminate duplicates Z: 8 5.956 1.853 0.479 0.337 1.000 0.286 CB 0.981 8 residues pruned to eliminate duplicates Z: 10 13.750 1.924 0.871 0.418 1.000 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 8 4.693 1.561 0.300 0.414 1.000 0.714 CA 0.956 8 residues pruned to eliminate duplicates Z: 34 22.080 1.858 0.698 0.590 0.970 0.515 CB 1.153 34 residues pruned to eliminate duplicates Z: 12 5.619 1.977 0.390 0.366 0.727 0.455 CB 0.979 12 residues pruned to eliminate duplicates Z: 25 20.201 1.925 0.900 0.561 0.875 0.500 CB 1.214 25 residues pruned to eliminate duplicates Z: 13 5.764 1.764 0.481 0.377 0.917 0.583 CB 0.793 13 residues pruned to eliminate duplicates Z: 27 21.902 2.023 0.757 0.587 0.962 0.577 CB 1.156 27 residues pruned to eliminate duplicates Z: 27 18.118 1.965 0.589 0.618 0.885 0.654 CB 1.151 27 residues pruned to eliminate duplicates Z: 18 21.287 2.195 0.714 0.669 0.941 0.529 CB 1.247 18 residues pruned to eliminate duplicates Z: 16 26.010 2.238 0.635 0.781 1.000 0.800 CB 1.433 16 residues pruned to eliminate duplicates Z: 26 21.525 2.053 0.601 0.612 0.880 0.680 CB 1.339 26 residues pruned to eliminate duplicates Z: 36 21.885 1.929 0.571 0.572 0.914 0.571 CB 1.246 36 residues pruned to eliminate duplicates Z: 31 19.257 1.938 0.611 0.583 0.900 0.433 CB 1.156 31 residues pruned to eliminate duplicates Z: 34 21.197 1.948 0.583 0.592 0.970 0.636 CB 1.130 34 residues pruned to eliminate duplicates Z: 27 19.499 2.017 0.674 0.561 0.923 0.462 CB 1.156 27 residues pruned to eliminate duplicates Z: 29 18.699 1.938 0.547 0.526 0.929 0.500 CB 1.237 29 residues pruned to eliminate duplicates Z: 16 16.157 2.099 0.698 0.648 0.867 0.200 CB 1.177 16 residues pruned to eliminate duplicates Z: 15 13.588 1.798 0.365 0.864 0.929 0.786 CB 1.168 15 residues pruned to eliminate duplicates Z: 15 16.827 1.816 0.621 0.791 1.000 0.786 CB 1.183 15 residues pruned to eliminate duplicates Z: 15 17.323 1.819 0.567 0.904 1.000 0.786 CB 1.157 15 residues pruned to eliminate duplicates Z: 14 17.896 1.868 0.530 0.928 1.000 0.692 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 15.044 1.886 0.442 0.860 1.000 0.538 CB 1.128 14 residues pruned to eliminate duplicates Z: 14 14.407 1.870 0.554 0.855 0.923 0.846 CB 1.099 14 residues pruned to eliminate duplicates Z: 14 15.699 1.878 0.545 0.837 0.923 0.692 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 16.982 1.892 0.583 0.852 0.923 0.769 CB 1.260 14 residues pruned to eliminate duplicates Z: 13 16.944 1.926 0.422 0.910 1.000 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 15 16.418 1.821 0.546 0.853 1.000 0.643 CB 1.152 15 residues pruned to eliminate duplicates Z: 15 14.474 1.766 0.630 0.777 0.857 0.571 CB 1.228 15 residues pruned to eliminate duplicates Z: 17 19.402 1.711 0.846 0.943 1.000 0.500 CB 1.064 16 residues pruned to eliminate duplicates Z: 16 20.324 1.742 0.786 0.941 1.000 0.733 CB 1.171 16 residues pruned to eliminate duplicates Z: 9 5.469 1.817 0.294 0.264 0.750 0.250 CA 1.435 9 residues pruned to eliminate duplicates Z: 14 7.191 1.709 0.181 0.404 0.923 0.385 CB 1.184 14 residues pruned to eliminate duplicates Z: 14 6.956 1.610 0.244 0.367 0.846 0.615 CA 1.313 14 residues pruned to eliminate duplicates Z: 10 9.681 1.787 0.413 0.380 1.000 0.556 CB 1.452 10 residues pruned to eliminate duplicates Z: 7 5.942 1.817 0.415 0.578 0.833 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 15 9.535 1.677 0.621 0.470 0.857 0.571 CB 1.128 15 residues pruned to eliminate duplicates Z: 14 10.666 1.697 0.598 0.457 1.000 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 17 9.829 1.673 0.554 0.464 0.875 0.562 CB 1.120 17 residues pruned to eliminate duplicates Z: 13 8.488 1.698 0.388 0.462 0.917 0.500 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 11.791 1.722 0.868 0.594 0.909 0.455 CB 1.111 12 residues pruned to eliminate duplicates Z: 17 10.343 1.643 0.803 0.487 0.938 0.562 CB 0.943 23 residues pruned to eliminate duplicates Z: 25 12.974 1.591 0.679 0.539 0.917 0.458 CB 1.041 25 residues pruned to eliminate duplicates Z: 28 13.125 1.593 0.634 0.468 0.926 0.630 CB 1.082 34 residues pruned to eliminate duplicates Z: 17 9.204 1.498 0.236 0.631 0.938 0.938 CB 1.171 17 residues pruned to eliminate duplicates Z: 21 10.403 1.662 0.257 0.556 0.900 0.850 CB 1.171 21 residues pruned to eliminate duplicates Z: 30 12.163 1.631 0.299 0.529 0.862 0.655 CB 1.202 30 residues pruned to eliminate duplicates Z: 11 8.739 1.568 0.153 0.695 1.000 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 12 7.586 1.579 0.132 0.670 0.909 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 8 6.357 1.692 0.034 0.740 0.857 0.714 CB 1.293 8 residues pruned to eliminate duplicates Z: 13 7.235 1.472 0.146 0.643 1.000 0.833 CB 1.083 13 residues pruned to eliminate duplicates Z: 37 16.851 1.647 0.526 0.570 0.944 0.750 CB 1.105 37 residues pruned to eliminate duplicates Z: 17 13.731 1.569 0.561 0.743 1.000 0.750 CB 1.128 17 residues pruned to eliminate duplicates Z: 20 12.385 1.567 0.411 0.669 0.947 0.632 CB 1.160 20 residues pruned to eliminate duplicates Z: 8 5.571 1.484 0.327 0.769 0.857 0.714 CA 0.983 8 residues pruned to eliminate duplicates Z: 9 4.951 1.478 0.421 0.426 0.875 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 7.270 1.426 0.429 0.780 0.875 0.750 CA 1.125 9 residues pruned to eliminate duplicates Z: 31 15.240 1.575 0.484 0.668 0.933 0.833 CB 1.093 31 residues pruned to eliminate duplicates Z: 16 8.926 1.601 0.379 0.749 0.800 0.467 CB 1.045 16 residues pruned to eliminate duplicates Z: 18 12.317 1.564 0.445 0.791 0.882 0.529 CB 1.160 18 residues pruned to eliminate duplicates Z: 24 19.522 1.987 0.692 0.596 0.913 0.652 CB 1.210 24 residues pruned to eliminate duplicates Z: 26 17.765 1.917 0.591 0.557 0.920 0.640 CB 1.199 26 residues pruned to eliminate duplicates Z: 23 17.841 1.939 0.645 0.661 0.864 0.591 CB 1.189 23 residues pruned to eliminate duplicates Z: 24 16.926 1.908 0.602 0.625 0.870 0.652 CB 1.180 24 residues pruned to eliminate duplicates Z: 24 17.407 1.937 0.611 0.618 0.870 0.739 CB 1.196 24 residues pruned to eliminate duplicates Z: 22 18.589 2.010 0.582 0.618 0.952 0.810 CB 1.198 22 residues pruned to eliminate duplicates Z: 26 18.205 1.938 0.534 0.594 0.960 0.760 CB 1.166 26 residues pruned to eliminate duplicates Z: 27 18.732 1.923 0.664 0.545 0.885 0.654 CB 1.242 27 residues pruned to eliminate duplicates Z: 25 20.377 1.933 0.587 0.565 0.958 0.625 CB 1.327 25 residues pruned to eliminate duplicates Z: 13 18.819 2.053 0.785 0.574 0.917 0.583 CB 1.505 13 residues pruned to eliminate duplicates Z: 12 11.901 1.979 0.341 0.604 1.000 0.545 CA 1.224 12 residues pruned to eliminate duplicates Z: 25 19.317 1.948 0.617 0.573 1.000 0.750 CB 1.166 25 residues pruned to eliminate duplicates Z: 23 21.934 1.963 0.703 0.608 0.909 0.727 CB 1.389 23 residues pruned to eliminate duplicates 7 1.176 1.194 0.853 0.489 1.000 0.833 CA 0.220 ? Z: 21 16.283 1.959 0.464 0.741 0.850 0.600 CA 1.203 21 residues pruned to eliminate duplicates Z: 24 16.456 2.019 0.312 0.601 0.913 0.783 CA 1.289 24 residues pruned to eliminate duplicates Z: 22 18.768 2.041 0.411 0.678 0.905 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 40 33.886 2.178 0.514 0.758 0.897 0.821 CA 1.457 56 residues pruned to eliminate duplicates Z: 34 25.092 2.067 0.520 0.566 0.909 0.697 CA 1.435 49 residues pruned to eliminate duplicates Z: 32 22.044 2.094 0.429 0.590 0.903 0.710 CA 1.343 32 residues pruned to eliminate duplicates Z: 61 41.169 2.018 0.693 0.668 0.950 0.650 CA 1.402 78 residues pruned to eliminate duplicates Z: 56 41.860 1.999 0.831 0.700 0.927 0.709 CA 1.386 56 residues pruned to eliminate duplicates Z: 55 48.179 2.034 0.992 0.728 0.926 0.519 CA 1.423 55 residues pruned to eliminate duplicates Z: 48 40.438 2.062 0.886 0.707 0.894 0.596 CB 1.407 48 residues pruned to eliminate duplicates Z: 44 39.637 2.144 0.870 0.709 0.884 0.512 CB 1.411 44 residues pruned to eliminate duplicates Z: 51 40.219 2.070 0.846 0.644 0.940 0.580 CB 1.383 51 residues pruned to eliminate duplicates Z: 49 32.155 2.008 0.543 0.663 0.938 0.562 CB 1.374 49 residues pruned to eliminate duplicates Z: 25 21.682 2.031 0.964 0.599 0.875 0.542 CB 1.154 Z: 19 26.992 2.033 1.178 0.849 0.944 0.444 CB 1.128 25 residues pruned to eliminate duplicates Z: 18 30.876 2.125 1.060 0.866 1.000 0.824 CB 1.252 19 residues pruned to eliminate duplicates Z: 19 27.125 2.038 1.257 0.830 0.889 0.556 CB 1.175 19 residues pruned to eliminate duplicates Z: 35 51.739 2.248 0.981 0.867 0.941 0.706 CB 1.549 53 residues pruned to eliminate duplicates Z: 56 38.189 2.016 0.858 0.602 0.855 0.582 CB 1.460 56 residues pruned to eliminate duplicates Z: 52 37.376 2.066 0.828 0.638 0.843 0.588 CB 1.445 52 residues pruned to eliminate duplicates Z: 51 37.372 2.040 0.873 0.676 0.880 0.560 CB 1.336 51 residues pruned to eliminate duplicates Z: 46 38.322 2.131 0.713 0.681 0.911 0.622 CA 1.455 46 residues pruned to eliminate duplicates Z: 46 44.842 2.108 0.923 0.730 0.933 0.578 CB 1.436 46 residues pruned to eliminate duplicates Z: 47 39.173 2.089 0.926 0.693 0.848 0.522 CB 1.419 47 residues pruned to eliminate duplicates Z: 76 35.473 2.049 0.704 0.561 0.840 0.467 CB 1.316 76 residues pruned to eliminate duplicates Z: 28 35.066 1.984 1.016 0.649 0.963 0.519 CA 1.524 28 residues pruned to eliminate duplicates Z: 43 41.373 2.108 0.926 0.706 0.929 0.381 CB 1.404 43 residues pruned to eliminate duplicates Z: 39 43.281 2.129 1.192 0.784 0.842 0.342 CB 1.391 39 residues pruned to eliminate duplicates Z: 40 41.599 2.119 1.006 0.753 0.872 0.385 CB 1.434 40 residues pruned to eliminate duplicates Z: 52 29.736 2.019 0.690 0.629 0.804 0.392 CB 1.345 41 residues pruned to eliminate duplicates Z: 20 34.122 2.110 0.955 0.902 0.895 0.421 CA 1.512 21 residues pruned to eliminate duplicates Z: 15 28.587 2.190 1.211 0.837 0.786 0.143 CA 1.501 15 residues pruned to eliminate duplicates Z: 39 44.821 2.186 0.956 0.788 0.921 0.553 CB 1.433 39 residues pruned to eliminate duplicates Z: 48 39.173 2.092 0.916 0.642 0.851 0.298 CB 1.467 47 residues pruned to eliminate duplicates Z: 20 35.064 2.153 0.862 0.917 0.947 0.158 CA 1.495 21 residues pruned to eliminate duplicates Z: 14 33.430 2.265 0.877 0.905 0.923 0.308 CA 1.682 14 residues pruned to eliminate duplicates Z: 18 44.390 2.255 0.972 0.917 1.000 0.353 CA 1.709 19 residues pruned to eliminate duplicates Z: 19 33.627 2.179 0.800 0.855 1.000 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 13 32.278 2.288 0.946 0.854 1.000 0.250 CB 1.545 13 residues pruned to eliminate duplicates Z: 35 15.152 1.955 0.424 0.398 0.824 0.441 CB 1.263 35 residues pruned to eliminate duplicates Z: 39 23.411 2.147 0.566 0.555 0.789 0.289 CB 1.356 39 residues pruned to eliminate duplicates Z: 39 13.942 1.849 0.396 0.349 0.816 0.421 CB 1.265 39 residues pruned to eliminate duplicates Z: 41 14.544 1.853 0.392 0.411 0.825 0.475 CB 1.186 54 residues pruned to eliminate duplicates Z: 39 16.108 1.916 0.432 0.458 0.842 0.474 CB 1.181 40 residues pruned to eliminate duplicates Z: 6 5.091 1.696 0.409 0.391 1.000 0.600 CA 1.069 6 residues pruned to eliminate duplicates Z: 33 14.799 1.945 0.351 0.392 0.906 0.438 CB 1.232 33 residues pruned to eliminate duplicates Z: 62 36.515 2.085 0.637 0.590 0.902 0.574 CB 1.395 62 residues pruned to eliminate duplicates Z: 25 7.119 1.936 0.151 0.296 0.667 0.375 CA 1.230 25 residues pruned to eliminate duplicates Z: 33 16.018 1.891 0.358 0.445 0.906 0.500 CB 1.288 33 residues pruned to eliminate duplicates Z: 33 15.200 1.956 0.411 0.432 0.844 0.375 CB 1.238 33 residues pruned to eliminate duplicates Z: 48 17.683 1.855 0.525 0.393 0.830 0.532 CB 1.231 48 residues pruned to eliminate duplicates Z: 33 14.307 1.912 0.311 0.424 0.844 0.438 CB 1.294 33 residues pruned to eliminate duplicates Z: 24 12.668 1.854 0.328 0.434 0.870 0.391 CB 1.320 24 residues pruned to eliminate duplicates Z: 23 11.774 1.840 0.292 0.427 0.909 0.409 CB 1.253 23 residues pruned to eliminate duplicates Z: 34 15.585 1.908 0.423 0.406 0.848 0.394 CB 1.300 34 residues pruned to eliminate duplicates Z: 23 7.892 1.897 0.216 0.260 0.773 0.318 CB 1.243 23 residues pruned to eliminate duplicates Z: 55 38.402 2.166 0.675 0.658 0.889 0.519 CB 1.399 55 residues pruned to eliminate duplicates Z: 30 7.775 1.864 0.185 0.324 0.690 0.241 CB 1.151 30 residues pruned to eliminate duplicates Z: 6 4.436 1.676 0.604 0.326 0.600 0.400 CA 1.489 6 residues pruned to eliminate duplicates Z: 67 25.191 1.803 0.428 0.629 0.864 0.545 CB 1.235 67 residues pruned to eliminate duplicates Z: 23 21.098 1.888 0.419 0.756 1.000 0.682 CB 1.336 23 residues pruned to eliminate duplicates Z: 51 20.503 1.740 0.500 0.562 0.860 0.480 CB 1.216 135 residues pruned to eliminate duplicates Z: 31 21.594 1.814 0.573 0.698 0.967 0.667 CB 1.193 Z: 27 18.754 1.789 0.478 0.696 0.962 0.654 CB 1.210 27 residues pruned to eliminate duplicates Z: 54 25.008 1.830 0.532 0.620 0.868 0.547 CB 1.261 30 residues pruned to eliminate duplicates Z: 17 18.558 1.937 0.553 0.862 0.875 0.625 CB 1.294 17 residues pruned to eliminate duplicates Z: 21 13.742 1.815 0.313 0.666 0.800 0.450 CA 1.382 21 residues pruned to eliminate duplicates Z: 26 15.915 1.851 0.403 0.674 0.880 0.600 CB 1.186 26 residues pruned to eliminate duplicates Z: 21 15.089 1.833 0.477 0.752 0.850 0.600 CA 1.171 21 residues pruned to eliminate duplicates Z: 27 20.375 1.870 0.480 0.692 0.962 0.654 CB 1.260 27 residues pruned to eliminate duplicates Z: 51 26.450 1.886 0.479 0.660 0.860 0.720 CB 1.343 50 residues pruned to eliminate duplicates Z: 16 18.309 1.967 0.321 0.862 1.000 0.800 CA 1.336 16 residues pruned to eliminate duplicates Z: 46 26.918 1.930 0.430 0.693 0.889 0.622 CA 1.370 46 residues pruned to eliminate duplicates Z: 28 16.486 1.854 0.520 0.573 0.852 0.630 CB 1.231 28 residues pruned to eliminate duplicates Z: 29 19.836 1.866 0.469 0.680 0.857 0.643 CA 1.352 29 residues pruned to eliminate duplicates Z: 56 27.888 1.841 0.586 0.677 0.836 0.691 CB 1.308 51 residues pruned to eliminate duplicates Z: 20 18.013 1.902 0.488 0.782 1.000 0.789 CA 1.139 20 residues pruned to eliminate duplicates Z: 46 28.878 1.886 0.586 0.678 0.933 0.667 CB 1.310 46 residues pruned to eliminate duplicates Z: 50 23.254 1.836 0.515 0.611 0.837 0.612 CB 1.285 50 residues pruned to eliminate duplicates Z: 43 17.952 1.784 0.498 0.520 0.810 0.429 CB 1.255 43 residues pruned to eliminate duplicates Z: 26 21.794 1.897 0.409 0.707 1.000 0.560 CB 1.351 26 residues pruned to eliminate duplicates Z: 27 19.526 1.864 0.526 0.680 0.923 0.654 CB 1.236 27 residues pruned to eliminate duplicates Z: 69 27.647 1.789 0.505 0.603 0.897 0.544 CA 1.258 63 residues pruned to eliminate duplicates Z: 6 5.630 1.478 0.571 0.414 1.000 0.400 O 1.186 6 residues pruned to eliminate duplicates Z: 24 14.613 1.854 0.288 0.536 0.870 0.522 CB 1.416 24 residues pruned to eliminate duplicates Z: 21 14.739 1.827 0.359 0.685 0.850 0.600 CB 1.318 21 residues pruned to eliminate duplicates Z: 21 17.321 1.801 0.432 0.715 0.950 0.650 CB 1.301 21 residues pruned to eliminate duplicates Z: 27 15.298 1.731 0.310 0.646 0.923 0.654 CB 1.251 27 residues pruned to eliminate duplicates Z: 29 23.340 1.894 0.606 0.635 0.929 0.607 CB 1.377 29 residues pruned to eliminate duplicates Z: 22 14.197 1.805 0.608 0.621 0.762 0.429 CB 1.250 22 residues pruned to eliminate duplicates Z: 19 18.246 1.856 0.641 0.654 0.889 0.444 CB 1.377 19 residues pruned to eliminate duplicates Z: 39 21.815 1.768 0.599 0.587 0.895 0.684 CA 1.287 39 residues pruned to eliminate duplicates Z: 32 18.555 1.843 0.471 0.561 0.871 0.581 CB 1.331 32 residues pruned to eliminate duplicates Z: 38 18.763 1.806 0.381 0.503 0.892 0.568 CB 1.382 38 residues pruned to eliminate duplicates Z: 62 32.821 1.880 0.553 0.652 0.967 0.689 CB 1.292 67 residues pruned to eliminate duplicates Z: 17 13.292 1.807 0.181 0.863 0.938 0.688 CA 1.219 17 residues pruned to eliminate duplicates Z: 32 18.542 1.848 0.424 0.581 0.935 0.581 CB 1.252 32 residues pruned to eliminate duplicates Z: 20 14.207 1.841 0.390 0.643 0.895 0.632 CB 1.244 20 residues pruned to eliminate duplicates Z: 47 24.145 1.896 0.373 0.620 0.935 0.630 CA 1.306 47 residues pruned to eliminate duplicates Z: 31 19.795 1.819 0.564 0.638 0.833 0.633 CB 1.340 31 residues pruned to eliminate duplicates Z: 38 17.619 1.765 0.539 0.552 0.865 0.541 CB 1.171 38 residues pruned to eliminate duplicates Z: 36 21.526 1.831 0.435 0.680 0.971 0.743 CA 1.208 36 residues pruned to eliminate duplicates Z: 6 2.151 1.591 0.174 0.409 1.000 0.600 CA 0.566 6 residues pruned to eliminate duplicates Z: 11 12.556 1.998 0.474 0.658 1.000 0.700 CA 1.164 11 residues pruned to eliminate duplicates Z: 15 11.085 1.802 0.539 0.455 0.929 0.714 CB 1.205 15 residues pruned to eliminate duplicates Z: 12 13.062 1.899 0.642 0.588 0.909 0.636 CA 1.277 13 residues pruned to eliminate duplicates Z: 8 14.041 1.819 0.613 0.891 1.000 0.714 CB 1.301 9 residues pruned to eliminate duplicates Z: 11 13.888 1.616 0.502 0.876 1.000 0.600 CA 1.315 8 residues pruned to eliminate duplicates Z: 9 9.429 1.681 0.256 0.814 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 11 12.956 1.712 0.667 0.686 1.000 0.800 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 12.226 1.711 0.469 0.829 1.000 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 6 5.453 1.583 0.506 0.468 0.800 0.400 C 1.321 5 residues pruned to eliminate duplicates Z: 9 14.425 1.748 0.687 0.886 1.000 0.875 CB 1.248 9 residues pruned to eliminate duplicates Z: 14 24.895 2.170 0.946 0.920 1.000 0.923 CB 1.152 14 residues pruned to eliminate duplicates Z: 14 22.918 2.162 0.632 0.915 1.000 0.846 CB 1.273 14 residues pruned to eliminate duplicates Z: 14 24.597 2.160 0.794 0.887 1.000 0.692 CB 1.269 14 residues pruned to eliminate duplicates Z: 15 24.226 2.108 0.989 0.918 1.000 0.857 CB 1.088 15 residues pruned to eliminate duplicates Z: 39 35.657 2.023 0.607 0.808 1.000 0.658 CB 1.361 39 residues pruned to eliminate duplicates Z: 15 26.323 2.120 0.965 0.937 1.000 0.786 CB 1.176 15 residues pruned to eliminate duplicates Z: 15 27.504 2.125 1.031 0.924 1.000 0.857 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 24.980 2.124 0.833 0.940 1.000 0.857 CB 1.191 15 residues pruned to eliminate duplicates Z: 14 21.713 2.115 0.718 0.857 1.000 0.923 CB 1.221 14 residues pruned to eliminate duplicates Z: 15 25.734 2.117 0.865 0.946 1.000 0.571 CB 1.204 15 residues pruned to eliminate duplicates Z: 41 30.611 2.004 0.526 0.742 0.925 0.725 CA 1.378 41 residues pruned to eliminate duplicates Z: 15 22.954 2.120 0.816 0.930 0.929 0.786 CB 1.200 15 residues pruned to eliminate duplicates Z: 15 25.472 2.110 0.880 0.918 1.000 0.500 CB 1.211 15 residues pruned to eliminate duplicates Z: 43 29.984 2.003 0.555 0.693 0.929 0.738 CB 1.340 42 residues pruned to eliminate duplicates Z: 16 22.385 2.059 0.880 0.848 0.933 0.533 CB 1.187 15 residues pruned to eliminate duplicates Z: 21 20.654 1.991 0.328 0.841 1.000 0.750 CA 1.303 21 residues pruned to eliminate duplicates Z: 23 28.216 1.992 0.649 0.811 1.000 0.773 CA 1.397 23 residues pruned to eliminate duplicates Z: 20 19.912 1.972 0.267 0.831 1.000 0.632 CA 1.373 20 residues pruned to eliminate duplicates Z: 24 23.645 1.976 0.495 0.762 0.957 0.826 CB 1.383 24 residues pruned to eliminate duplicates Z: 24 23.012 1.978 0.450 0.746 0.957 0.739 CA 1.404 24 residues pruned to eliminate duplicates Z: 23 26.951 1.997 0.479 0.803 1.000 0.636 CA 1.493 23 residues pruned to eliminate duplicates Z: 23 24.923 2.006 0.520 0.794 0.955 0.818 CA 1.411 23 residues pruned to eliminate duplicates Z: 23 24.217 2.014 0.654 0.747 0.864 0.591 CA 1.440 23 residues pruned to eliminate duplicates Z: 27 22.003 1.949 0.596 0.680 0.962 0.885 CA 1.223 27 residues pruned to eliminate duplicates Z: 24 24.668 1.976 0.635 0.738 0.957 0.826 CA 1.344 24 residues pruned to eliminate duplicates Z: 38 28.563 2.006 0.517 0.700 0.919 0.757 CA 1.400 22 residues pruned to eliminate duplicates Z: 21 28.991 1.973 0.805 0.891 1.000 0.850 CA 1.308 21 residues pruned to eliminate duplicates Z: 24 28.420 1.898 0.798 0.756 1.000 0.652 CA 1.382 24 residues pruned to eliminate duplicates Z: 23 27.026 2.031 0.638 0.788 0.955 0.864 CA 1.409 23 residues pruned to eliminate duplicates Z: 22 28.168 1.980 0.794 0.792 0.952 0.714 CA 1.406 22 residues pruned to eliminate duplicates Z: 22 26.209 2.011 0.675 0.757 0.952 0.810 CA 1.418 22 residues pruned to eliminate duplicates Z: 23 23.258 1.935 0.713 0.747 0.955 0.636 CA 1.257 23 residues pruned to eliminate duplicates Z: 22 18.221 2.000 0.404 0.754 0.857 0.762 CA 1.317 22 residues pruned to eliminate duplicates Z: 20 25.121 2.044 0.660 0.819 1.000 0.789 CA 1.288 20 residues pruned to eliminate duplicates Z: 45 21.317 1.863 0.465 0.549 0.864 0.659 CB 1.299 55 residues pruned to eliminate duplicates Z: 17 10.748 1.960 0.487 0.375 0.812 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 41 15.438 1.830 0.408 0.413 0.900 0.450 CB 1.153 41 residues pruned to eliminate duplicates Z: 37 14.199 1.866 0.376 0.407 0.833 0.583 CB 1.220 37 residues pruned to eliminate duplicates Z: 17 12.656 1.916 0.609 0.541 0.875 0.500 CB 1.126 17 residues pruned to eliminate duplicates Z: 23 7.978 1.712 0.480 0.354 0.773 0.409 CB 1.017 23 residues pruned to eliminate duplicates Z: 12 8.773 1.889 0.733 0.516 0.909 0.455 CB 0.875 13 residues pruned to eliminate duplicates Z: 6 2.089 1.782 -0.171 0.341 0.600 0.600 O 1.253 6 residues pruned to eliminate duplicates Z: 30 13.518 1.910 0.333 0.399 0.862 0.552 CB 1.273 30 residues pruned to eliminate duplicates Z: 40 13.752 1.866 0.354 0.352 0.872 0.462 CB 1.173 40 residues pruned to eliminate duplicates Z: 32 16.593 1.930 0.448 0.447 0.935 0.581 CB 1.204 32 residues pruned to eliminate duplicates Z: 24 11.380 1.859 0.224 0.376 0.870 0.478 CB 1.369 24 residues pruned to eliminate duplicates Z: 34 17.426 1.930 0.435 0.404 0.909 0.424 CB 1.332 34 residues pruned to eliminate duplicates Z: 35 16.465 1.907 0.415 0.493 0.882 0.706 CB 1.194 35 residues pruned to eliminate duplicates Z: 32 15.053 1.903 0.391 0.498 0.871 0.613 CB 1.175 32 residues pruned to eliminate duplicates Z: 18 8.769 1.855 0.309 0.289 0.824 0.471 CB 1.347 18 residues pruned to eliminate duplicates Z: 14 8.653 1.939 0.395 0.334 0.769 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 17 9.532 1.847 0.526 0.344 0.812 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 15 8.310 1.841 0.554 0.309 0.786 0.357 CA 1.221 15 residues pruned to eliminate duplicates Z: 30 17.222 1.960 0.653 0.394 0.897 0.448 CB 1.232 30 residues pruned to eliminate duplicates Z: 33 15.726 1.936 0.509 0.441 0.844 0.469 CB 1.199 33 residues pruned to eliminate duplicates Z: 19 11.464 1.823 0.567 0.306 0.889 0.278 CB 1.321 21 residues pruned to eliminate duplicates Z: 7 5.235 1.780 0.291 0.588 0.833 0.167 CA 1.026 7 residues pruned to eliminate duplicates Z: 17 6.618 1.809 0.172 0.278 0.875 0.562 CA 1.146 17 residues pruned to eliminate duplicates Z: 21 9.991 1.747 0.355 0.325 0.950 0.500 CB 1.205 21 residues pruned to eliminate duplicates Z: 37 11.322 1.688 0.406 0.317 0.833 0.444 CB 1.168 42 residues pruned to eliminate duplicates Z: 7 4.234 1.535 0.564 0.325 0.833 0.500 CA 1.048 7 residues pruned to eliminate duplicates Z: 46 34.986 2.203 0.781 0.611 0.933 0.667 CA 1.281 46 residues pruned to eliminate duplicates Z: 21 23.112 2.036 0.789 0.619 0.850 0.750 CB 1.493 21 residues pruned to eliminate duplicates Z: 27 24.614 2.139 0.541 0.544 0.962 0.615 CA 1.458 27 residues pruned to eliminate duplicates Z: 22 18.420 2.015 0.471 0.545 0.905 0.667 CA 1.435 22 residues pruned to eliminate duplicates Z: 20 17.630 2.087 0.478 0.539 0.895 0.684 CA 1.411 20 residues pruned to eliminate duplicates Z: 11 18.745 2.332 0.467 0.627 0.900 0.900 CA 1.708 11 residues pruned to eliminate duplicates Z: 22 16.056 2.076 0.348 0.504 0.905 0.619 CB 1.379 22 residues pruned to eliminate duplicates Z: 11 14.102 2.244 0.518 0.526 0.900 0.700 CA 1.418 11 residues pruned to eliminate duplicates Z: 18 21.765 2.170 0.532 0.587 1.000 0.824 CA 1.460 18 residues pruned to eliminate duplicates Z: 12 16.294 2.269 0.378 0.558 0.909 0.818 CA 1.634 12 residues pruned to eliminate duplicates Z: 49 21.883 1.957 0.550 0.391 0.875 0.521 CB 1.335 49 residues pruned to eliminate duplicates Z: 24 18.898 2.139 0.513 0.442 0.826 0.391 CB 1.565 24 residues pruned to eliminate duplicates Z: 24 17.787 1.990 0.537 0.398 0.913 0.609 CA 1.479 24 residues pruned to eliminate duplicates Z: 49 35.548 2.173 0.664 0.576 0.958 0.708 CA 1.376 49 residues pruned to eliminate duplicates Z: 28 18.801 2.086 0.474 0.537 0.852 0.667 CB 1.332 28 residues pruned to eliminate duplicates Z: 30 15.938 2.001 0.475 0.399 0.793 0.621 CB 1.406 30 residues pruned to eliminate duplicates Z: 9 9.351 2.015 0.307 0.459 0.875 0.500 CB 1.497 9 residues pruned to eliminate duplicates Z: 66 32.953 2.110 0.523 0.575 0.908 0.662 CA 1.303 94 residues pruned to eliminate duplicates Z: 22 23.469 2.056 0.799 0.499 0.952 0.476 CB 1.455 22 residues pruned to eliminate duplicates Z: 36 31.021 2.158 0.773 0.584 0.943 0.629 CA 1.341 36 residues pruned to eliminate duplicates Z: 53 36.716 2.195 0.737 0.598 0.885 0.673 CA 1.375 53 residues pruned to eliminate duplicates Z: 48 34.580 2.175 0.785 0.558 0.936 0.681 CA 1.312 48 residues pruned to eliminate duplicates Z: 37 34.608 2.262 0.759 0.613 0.944 0.778 CA 1.379 37 residues pruned to eliminate duplicates Z: 52 43.847 2.215 0.805 0.611 0.961 0.686 CA 1.439 52 residues pruned to eliminate duplicates Z: 64 44.063 2.138 0.900 0.586 0.921 0.619 CB 1.367 80 residues pruned to eliminate duplicates Z: 33 25.883 2.128 0.665 0.483 0.906 0.688 CB 1.450 33 residues pruned to eliminate duplicates Z: 34 28.368 2.189 0.800 0.545 0.909 0.636 CA 1.319 34 residues pruned to eliminate duplicates Z: 37 25.911 2.118 0.764 0.538 0.889 0.611 CA 1.252 37 residues pruned to eliminate duplicates Z: 30 29.543 2.199 0.991 0.594 0.897 0.759 CA 1.277 30 residues pruned to eliminate duplicates Z: 38 27.400 2.108 0.736 0.530 0.946 0.730 CA 1.263 38 residues pruned to eliminate duplicates Z: 47 37.116 2.218 0.723 0.594 0.957 0.717 CA 1.368 47 residues pruned to eliminate duplicates Z: 47 29.556 2.178 0.624 0.548 0.913 0.674 CA 1.288 47 residues pruned to eliminate duplicates Z: 66 39.127 2.142 0.688 0.544 0.938 0.631 CA 1.370 66 residues pruned to eliminate duplicates Z: 41 27.866 2.165 0.570 0.593 0.900 0.600 CB 1.318 41 residues pruned to eliminate duplicates Z: 37 35.944 2.254 0.939 0.565 0.917 0.639 CA 1.404 37 residues pruned to eliminate duplicates Z: 13 25.085 2.297 1.140 0.833 0.833 0.750 CA 1.326 13 residues pruned to eliminate duplicates Z: 36 27.205 2.221 0.554 0.618 0.857 0.629 CB 1.390 36 residues pruned to eliminate duplicates Z: 19 16.145 2.010 0.626 0.584 0.833 0.444 CA 1.288 19 residues pruned to eliminate duplicates Z: 36 31.007 2.196 0.737 0.656 0.914 0.629 CB 1.300 36 residues pruned to eliminate duplicates Z: 43 34.466 2.180 0.715 0.663 0.881 0.643 CB 1.389 43 residues pruned to eliminate duplicates Z: 48 33.656 2.114 0.750 0.567 0.894 0.532 CA 1.392 48 residues pruned to eliminate duplicates Z: 41 38.261 2.242 0.823 0.589 0.975 0.550 CA 1.395 41 residues pruned to eliminate duplicates Z: 36 33.199 2.230 0.721 0.626 0.914 0.571 CB 1.420 36 residues pruned to eliminate duplicates Z: 53 38.156 2.205 0.745 0.577 0.923 0.615 CA 1.383 53 residues pruned to eliminate duplicates Z: 36 30.244 2.183 0.705 0.646 0.914 0.543 CB 1.311 36 residues pruned to eliminate duplicates Z: 28 20.673 2.118 0.761 0.511 0.815 0.630 CB 1.295 Z: 7 4.558 1.522 0.687 0.426 0.833 0.833 CB 0.939 7 residues pruned to eliminate duplicates Z: 28 18.461 2.114 0.691 0.428 0.852 0.519 CB 1.257 20 residues pruned to eliminate duplicates Z: 16 23.837 2.215 0.829 0.743 1.000 0.733 CB 1.222 16 residues pruned to eliminate duplicates Z: 42 31.418 2.131 0.746 0.586 0.927 0.488 CB 1.310 78 residues pruned to eliminate duplicates Z: 36 30.812 2.155 0.800 0.620 0.914 0.429 CB 1.311 36 residues pruned to eliminate duplicates Z: 31 29.522 2.119 0.916 0.613 0.900 0.533 CB 1.325 Z: 13 24.710 2.196 1.073 0.852 0.917 0.500 CB 1.264 13 residues pruned to eliminate duplicates Z: 42 34.390 2.137 0.947 0.617 0.902 0.488 CB 1.280 73 residues pruned to eliminate duplicates Z: 36 37.335 2.212 0.887 0.646 0.914 0.571 CB 1.443 36 residues pruned to eliminate duplicates Z: 38 32.182 2.106 0.851 0.595 0.919 0.405 CB 1.349 38 residues pruned to eliminate duplicates Z: 25 29.028 2.156 1.064 0.590 0.875 0.458 CB 1.396 Z: 12 27.966 2.239 1.208 0.879 0.909 0.364 CB 1.360 12 residues pruned to eliminate duplicates Z: 70 42.170 2.173 0.753 0.565 0.942 0.551 CB 1.328 95 residues pruned to eliminate duplicates Z: 19 21.362 2.066 1.153 0.634 0.833 0.389 CB 1.198 Z: 16 30.740 2.124 1.249 0.927 1.000 0.533 CB 1.164 19 residues pruned to eliminate duplicates Z: 17 27.536 2.032 1.247 0.827 0.938 0.625 CB 1.212 16 residues pruned to eliminate duplicates Z: 14 25.142 2.244 1.265 0.747 0.846 0.308 CB 1.300 14 residues pruned to eliminate duplicates Z: 25 24.784 2.097 0.901 0.554 0.917 0.583 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 6.524 1.798 0.765 0.297 0.800 0.800 CA 1.442 6 residues pruned to eliminate duplicates Z: 6 7.503 1.663 0.795 0.551 1.000 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 11 12.894 1.780 0.653 0.611 1.000 0.700 CA 1.247 13 residues pruned to eliminate duplicates Z: 6 5.131 1.487 0.334 0.474 1.000 1.000 CA 1.187 6 residues pruned to eliminate duplicates Z: 14 11.711 1.714 0.475 0.553 1.000 0.615 CA 1.220 14 residues pruned to eliminate duplicates Z: 14 9.849 1.753 0.101 0.610 1.000 0.692 CA 1.276 14 residues pruned to eliminate duplicates Z: 11 11.970 1.824 0.347 0.701 1.000 0.700 CB 1.283 17 residues pruned to eliminate duplicates 441 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 11 E: 12 F: 59 G: 17 H: 89 I: 61 J: 11 K: 38 L: 71 M: 25 N: 23 CC for partial structure against native data = 31.56 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.435, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4248 peaks > 0.5 sigma used to seed fragment search Space for about 812 unique residues taking solvent into account 744 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 33.014 2.283 1.116 0.847 1.000 0.333 CA 1.465 B: 19 20.548 2.140 0.686 0.473 0.833 0.556 CB 1.656 C: 12 19.484 2.173 0.568 0.933 1.000 1.000 CB 1.203 D: 21 21.904 2.124 0.604 0.562 0.900 0.750 CB 1.505 E: 19 36.361 2.315 0.596 0.929 1.000 0.778 CA 1.623 F: 16 15.149 2.022 0.316 0.769 0.867 0.667 CA 1.337 G: 14 26.034 2.191 0.565 0.887 1.000 0.923 CA 1.518 14 residues pruned to eliminate duplicates H: 21 39.009 2.164 0.984 0.902 1.000 0.650 CA 1.450 19 residues pruned to eliminate duplicates I: 19 33.296 2.296 0.736 0.890 0.889 0.444 CB 1.593 19 residues pruned to eliminate duplicates J: 11 21.181 2.293 0.683 0.882 1.000 0.700 CB 1.256 K: 48 33.367 2.178 0.589 0.582 0.957 0.681 CA 1.358 21 residues pruned to eliminate duplicates L: 23 19.647 2.032 0.475 0.387 0.909 0.545 CA 1.733 17 residues pruned to eliminate duplicates M: 17 11.425 1.874 0.453 0.427 0.938 0.438 CB 1.207 9 residues pruned to eliminate duplicates N: 19 18.076 1.872 0.622 0.780 1.000 0.778 CB 1.096 13 residues pruned to eliminate duplicates O: 19 44.604 2.286 0.883 0.940 1.000 0.667 CB 1.696 20 residues pruned to eliminate duplicates P: 20 33.704 2.253 0.643 0.900 1.000 0.789 CA 1.492 20 residues pruned to eliminate duplicates Q: 17 37.167 2.391 0.973 0.935 0.875 0.500 CB 1.569 17 residues pruned to eliminate duplicates R: 20 39.420 2.239 0.950 0.921 0.947 0.421 CA 1.539 20 residues pruned to eliminate duplicates S: 18 28.095 2.269 0.785 0.526 0.941 0.529 CA 1.742 25 residues pruned to eliminate duplicates T: 6 7.618 2.032 0.217 0.832 1.000 0.600 CA 1.034 6 residues pruned to eliminate duplicates U: 29 26.005 2.085 0.601 0.507 0.929 0.643 CA 1.575 30 residues pruned to eliminate duplicates V: 20 32.495 2.251 0.620 0.903 0.947 0.684 CA 1.538 20 residues pruned to eliminate duplicates W: 17 20.628 1.970 0.927 0.900 1.000 0.812 CB 0.970 15 residues pruned to eliminate duplicates X: 15 12.421 1.969 0.559 0.328 0.786 0.500 CB 1.662 15 residues pruned to eliminate duplicates Y: 19 29.164 2.121 0.734 0.893 0.889 0.556 CB 1.510 Z: 13 19.465 2.282 0.209 0.917 1.000 1.000 CA 1.437 13 residues pruned to eliminate duplicates Z: 20 31.892 2.107 0.724 0.878 1.000 0.632 CA 1.462 19 residues pruned to eliminate duplicates Z: 13 25.666 2.297 0.775 0.918 1.000 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 29 25.870 2.109 0.566 0.553 0.893 0.643 CB 1.573 26 residues pruned to eliminate duplicates Z: 13 18.112 2.055 0.922 0.936 1.000 0.583 CB 0.922 13 residues pruned to eliminate duplicates Z: 23 29.329 2.068 0.681 0.794 1.000 0.591 CA 1.390 22 residues pruned to eliminate duplicates Z: 11 21.838 2.185 1.010 0.919 1.000 0.700 CA 1.108 12 residues pruned to eliminate duplicates Z: 14 15.178 2.053 0.624 0.776 0.923 0.615 CB 1.073 14 residues pruned to eliminate duplicates Z: 17 14.074 1.959 0.456 0.868 0.938 0.750 CB 0.962 17 residues pruned to eliminate duplicates Z: 14 29.774 2.189 1.009 0.874 1.000 0.462 CA 1.367 13 residues pruned to eliminate duplicates Z: 20 32.028 2.084 0.790 0.896 0.947 0.526 CA 1.489 21 residues pruned to eliminate duplicates Z: 12 20.168 2.221 0.965 0.858 0.909 0.636 CB 1.128 14 residues pruned to eliminate duplicates Z: 17 17.282 1.912 0.779 0.784 0.875 0.688 CA 1.130 16 residues pruned to eliminate duplicates Z: 19 23.833 2.066 0.518 0.919 0.944 0.667 CA 1.337 19 residues pruned to eliminate duplicates Z: 26 17.578 2.115 0.347 0.411 0.880 0.640 CB 1.539 26 residues pruned to eliminate duplicates Z: 15 23.150 2.213 0.840 0.880 0.857 0.571 CB 1.285 15 residues pruned to eliminate duplicates Z: 16 22.941 2.052 0.868 0.933 1.000 1.000 CB 1.078 14 residues pruned to eliminate duplicates Z: 6 6.159 1.888 0.124 0.477 1.000 0.800 N 1.329 Z: 39 35.939 2.210 0.888 0.596 0.921 0.711 CA 1.384 38 residues pruned to eliminate duplicates Z: 11 22.180 1.922 1.224 0.890 1.000 0.500 CB 1.180 Z: 38 17.735 1.944 0.472 0.416 0.892 0.486 CB 1.247 Z: 34 20.476 1.861 0.619 0.584 0.818 0.424 CA 1.333 Z: 20 30.974 2.244 0.689 0.867 1.000 0.632 CA 1.371 20 residues pruned to eliminate duplicates Z: 14 23.631 2.288 0.536 0.921 1.000 1.000 CB 1.313 14 residues pruned to eliminate duplicates Z: 18 28.425 2.087 0.765 0.893 0.882 0.529 CA 1.522 18 residues pruned to eliminate duplicates Z: 11 8.002 1.940 0.729 0.357 0.800 0.400 CB 1.101 Z: 11 17.919 1.911 0.949 0.883 0.900 0.700 CA 1.222 10 residues pruned to eliminate duplicates Z: 13 19.995 2.046 0.642 0.922 0.917 0.583 CA 1.318 13 residues pruned to eliminate duplicates Z: 31 28.687 2.223 0.569 0.526 0.933 0.700 CA 1.568 31 residues pruned to eliminate duplicates Z: 14 12.555 2.088 0.169 0.793 0.846 0.769 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 21.088 2.110 0.690 0.917 1.000 0.545 CA 1.259 12 residues pruned to eliminate duplicates Z: 24 23.861 2.191 0.682 0.529 0.826 0.652 CB 1.588 24 residues pruned to eliminate duplicates Z: 19 37.284 2.335 0.796 0.877 0.944 0.667 CA 1.611 21 residues pruned to eliminate duplicates Z: 14 8.699 1.782 0.710 0.397 0.846 0.538 CB 1.043 11 residues pruned to eliminate duplicates Z: 19 34.799 2.117 0.793 0.909 1.000 0.667 CB 1.534 19 residues pruned to eliminate duplicates Z: 15 24.840 2.057 1.061 0.938 1.000 0.429 CB 1.089 15 residues pruned to eliminate duplicates Z: 13 13.041 1.912 0.660 0.554 0.833 0.750 CA 1.351 Z: 20 13.935 1.986 0.626 0.414 0.842 0.368 CB 1.286 20 residues pruned to eliminate duplicates Z: 30 28.772 2.129 0.594 0.467 1.000 0.517 CB 1.628 28 residues pruned to eliminate duplicates Z: 20 33.092 2.078 0.771 0.882 1.000 0.789 CA 1.493 20 residues pruned to eliminate duplicates Z: 14 16.037 2.011 0.538 0.917 0.923 0.923 CB 1.099 14 residues pruned to eliminate duplicates Z: 13 11.352 1.848 0.570 0.609 0.833 0.667 CA 1.223 14 residues pruned to eliminate duplicates Z: 12 28.659 2.185 1.135 0.916 1.000 0.818 CA 1.308 13 residues pruned to eliminate duplicates Z: 16 15.075 1.964 0.896 0.934 0.800 0.267 CB 0.911 16 residues pruned to eliminate duplicates Z: 20 29.951 2.015 0.661 0.928 0.947 0.632 CA 1.518 20 residues pruned to eliminate duplicates Z: 14 8.645 1.828 0.535 0.274 0.692 0.308 CB 1.595 12 residues pruned to eliminate duplicates Z: 27 17.625 2.088 0.529 0.414 0.885 0.577 CA 1.340 27 residues pruned to eliminate duplicates Z: 32 24.598 2.091 0.421 0.481 0.968 0.419 CB 1.567 32 residues pruned to eliminate duplicates Z: 14 22.521 2.141 0.634 0.841 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 35 21.901 2.037 0.565 0.465 0.941 0.588 CB 1.296 38 residues pruned to eliminate duplicates Z: 8 7.036 1.572 0.480 0.586 0.857 0.571 O 1.228 Z: 15 13.741 2.002 0.204 0.929 1.000 1.000 CB 1.066 15 residues pruned to eliminate duplicates Z: 12 28.062 2.292 0.666 0.885 1.000 0.727 CB 1.600 12 residues pruned to eliminate duplicates Z: 18 27.815 2.052 0.878 0.883 0.882 0.353 CB 1.435 18 residues pruned to eliminate duplicates Z: 13 9.741 1.649 0.176 0.897 1.000 0.833 CB 1.038 11 residues pruned to eliminate duplicates Z: 15 15.993 1.867 0.379 0.917 0.929 0.929 CB 1.262 Z: 48 29.929 2.135 0.670 0.587 0.894 0.681 CA 1.260 48 residues pruned to eliminate duplicates Z: 18 21.703 1.926 0.752 0.808 0.941 0.529 CB 1.267 16 residues pruned to eliminate duplicates Z: 19 30.654 2.072 0.860 0.911 0.944 0.500 CB 1.406 19 residues pruned to eliminate duplicates Z: 13 12.248 1.707 0.681 0.610 0.917 0.500 CA 1.211 Z: 32 31.771 2.079 0.774 0.502 1.000 0.645 CA 1.544 32 residues pruned to eliminate duplicates Z: 10 4.210 1.693 0.389 0.244 0.778 0.444 CB 1.032 8 residues pruned to eliminate duplicates Z: 11 5.699 1.836 0.357 0.435 0.700 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 13 25.451 2.116 0.865 0.925 1.000 0.917 CA 1.307 13 residues pruned to eliminate duplicates Z: 6 4.740 1.731 0.368 0.820 1.000 0.600 CB 0.679 6 residues pruned to eliminate duplicates Z: 13 18.373 1.806 0.848 0.885 1.000 0.667 CA 1.147 12 residues pruned to eliminate duplicates Z: 20 34.316 2.242 0.829 0.863 0.947 0.684 CA 1.487 20 residues pruned to eliminate duplicates Z: 32 23.921 2.109 0.461 0.511 0.935 0.613 CB 1.475 32 residues pruned to eliminate duplicates Z: 45 33.787 2.191 0.641 0.634 0.955 0.773 CA 1.309 45 residues pruned to eliminate duplicates Z: 25 17.320 2.117 0.457 0.548 0.875 0.583 CB 1.251 14 residues pruned to eliminate duplicates Z: 20 33.083 2.252 0.625 0.908 0.947 0.895 CA 1.555 20 residues pruned to eliminate duplicates Z: 14 18.626 2.005 0.859 0.902 1.000 0.692 CA 0.989 13 residues pruned to eliminate duplicates Z: 11 25.832 2.344 0.640 0.919 1.000 0.600 CA 1.498 11 residues pruned to eliminate duplicates Z: 7 18.914 1.945 0.815 0.868 1.000 0.833 CA 1.599 7 residues pruned to eliminate duplicates Z: 31 18.791 1.904 0.307 0.651 0.867 0.500 CB 1.382 14 residues pruned to eliminate duplicates Z: 15 17.953 1.868 0.344 0.938 1.000 0.929 CB 1.329 15 residues pruned to eliminate duplicates Z: 17 16.119 1.792 0.434 0.828 0.938 0.562 CA 1.260 15 residues pruned to eliminate duplicates Z: 34 17.246 2.029 0.325 0.458 0.848 0.576 CB 1.373 37 residues pruned to eliminate duplicates Z: 6 6.730 1.860 0.314 0.774 0.800 0.800 CA 1.208 6 residues pruned to eliminate duplicates Z: 11 17.125 1.822 0.949 0.912 1.000 1.000 CA 1.080 11 residues pruned to eliminate duplicates Z: 6 5.490 2.004 0.116 0.711 0.800 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 26 22.651 2.089 1.024 0.433 0.800 0.720 CB 1.435 39 residues pruned to eliminate duplicates Z: 16 19.733 1.896 0.614 0.903 1.000 0.667 CA 1.187 16 residues pruned to eliminate duplicates Z: 17 21.081 2.021 0.657 0.863 0.938 0.812 CA 1.232 17 residues pruned to eliminate duplicates Z: 27 24.176 2.087 0.509 0.496 0.923 0.577 CB 1.638 27 residues pruned to eliminate duplicates Z: 17 25.688 2.180 0.623 0.708 0.938 0.812 CB 1.603 18 residues pruned to eliminate duplicates Z: 17 15.642 1.744 0.404 0.878 1.000 0.938 CB 1.158 15 residues pruned to eliminate duplicates Z: 12 17.328 2.123 0.599 0.890 1.000 0.909 CA 1.107 12 residues pruned to eliminate duplicates Z: 20 19.753 1.953 0.607 0.895 0.842 0.579 CA 1.229 20 residues pruned to eliminate duplicates Z: 6 8.978 1.895 0.765 0.485 0.800 0.600 CA 1.522 Z: 12 17.389 1.877 0.854 0.802 0.909 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 8 2.973 1.385 0.139 0.258 1.000 0.571 CB 0.939 Z: 20 26.773 2.163 0.554 0.871 0.947 0.579 CA 1.407 20 residues pruned to eliminate duplicates Z: 17 17.989 1.823 0.455 0.875 1.000 0.750 CA 1.233 20 residues pruned to eliminate duplicates Z: 20 34.572 2.074 0.933 0.908 1.000 0.684 CB 1.405 20 residues pruned to eliminate duplicates Z: 47 13.720 1.690 0.494 0.437 0.891 0.543 CB 0.960 Z: 11 4.651 1.518 0.555 0.319 0.800 0.600 CA 0.951 Z: 15 21.069 1.915 0.925 0.860 1.000 0.500 CA 1.123 15 residues pruned to eliminate duplicates Z: 17 18.835 1.750 0.855 0.897 0.938 0.438 CB 1.107 17 residues pruned to eliminate duplicates Z: 10 12.804 1.782 0.675 0.872 0.889 0.889 CA 1.173 Z: 10 11.793 1.807 0.622 0.666 1.000 0.667 CB 1.151 Z: 8 11.813 1.927 0.693 0.642 1.000 0.714 CA 1.199 8 residues pruned to eliminate duplicates Z: 11 12.000 1.983 0.363 0.645 0.800 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 15 14.915 1.857 0.224 0.928 1.000 0.857 CB 1.228 15 residues pruned to eliminate duplicates Z: 10 13.174 1.852 0.407 0.903 1.000 0.889 CA 1.201 10 residues pruned to eliminate duplicates Z: 14 28.056 2.267 1.099 0.909 0.846 0.385 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 14.108 1.839 0.472 0.906 1.000 1.000 CA 1.172 10 residues pruned to eliminate duplicates Z: 52 30.998 2.121 0.692 0.534 0.882 0.627 CA 1.325 52 residues pruned to eliminate duplicates Z: 12 10.660 1.844 0.392 0.536 1.000 0.727 CB 1.209 Z: 19 10.432 1.803 0.547 0.390 0.778 0.500 CB 1.273 Z: 21 27.708 2.173 0.548 0.872 0.900 0.400 CA 1.492 19 residues pruned to eliminate duplicates Z: 11 14.593 1.830 0.499 0.815 1.000 0.600 CA 1.279 12 residues pruned to eliminate duplicates Z: 11 17.064 1.768 0.772 0.927 1.000 1.000 CA 1.207 10 residues pruned to eliminate duplicates Z: 9 18.107 1.980 0.732 0.923 1.000 0.875 CA 1.312 8 residues pruned to eliminate duplicates Z: 11 21.271 2.203 0.804 0.891 1.000 0.400 CA 1.217 11 residues pruned to eliminate duplicates Z: 11 10.450 1.760 0.267 0.873 1.000 1.000 CA 1.080 11 residues pruned to eliminate duplicates Z: 27 26.047 2.102 0.584 0.597 0.923 0.654 CB 1.515 27 residues pruned to eliminate duplicates Z: 17 17.803 1.791 0.450 0.916 1.000 0.625 CA 1.210 17 residues pruned to eliminate duplicates Z: 8 6.498 1.758 0.657 0.856 1.000 0.571 CB 0.622 Z: 14 36.024 2.260 0.837 0.903 1.000 0.538 CA 1.715 14 residues pruned to eliminate duplicates Z: 6 6.258 1.746 0.309 0.799 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 17 21.762 1.914 0.600 0.890 1.000 0.688 CA 1.278 17 residues pruned to eliminate duplicates Z: 20 27.401 2.044 0.672 0.874 1.000 0.842 CA 1.339 20 residues pruned to eliminate duplicates Z: 16 17.058 1.796 0.476 0.911 1.000 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 15 15.214 1.639 0.389 0.847 1.000 0.929 CB 1.326 Z: 21 16.342 2.050 0.570 0.443 0.900 0.550 CB 1.337 21 residues pruned to eliminate duplicates Z: 32 14.369 1.997 0.419 0.409 0.774 0.548 CB 1.294 28 residues pruned to eliminate duplicates Z: 9 11.977 1.952 0.938 0.676 1.000 0.875 CA 0.952 19 residues pruned to eliminate duplicates Z: 10 10.988 2.113 0.352 0.353 0.889 0.667 CA 1.690 10 residues pruned to eliminate duplicates Z: 18 30.293 2.140 0.621 0.934 1.000 0.882 CA 1.477 18 residues pruned to eliminate duplicates Z: 10 10.279 1.649 0.417 0.816 1.000 0.667 CA 1.114 11 residues pruned to eliminate duplicates Z: 14 10.971 1.793 0.503 0.447 0.923 0.385 CA 1.291 12 residues pruned to eliminate duplicates Z: 10 4.202 1.673 0.139 0.441 0.778 0.333 CB 1.005 10 residues pruned to eliminate duplicates Z: 16 15.720 1.789 0.329 0.913 1.000 0.867 CB 1.208 16 residues pruned to eliminate duplicates Z: 31 29.056 1.960 0.805 0.707 0.933 0.667 CB 1.331 30 residues pruned to eliminate duplicates Z: 11 11.169 1.595 0.664 0.829 0.900 0.700 CA 1.113 Z: 9 11.107 1.741 0.366 0.768 1.000 0.625 CB 1.301 10 residues pruned to eliminate duplicates Z: 14 22.589 2.077 0.915 0.942 1.000 0.692 CB 1.092 14 residues pruned to eliminate duplicates Z: 10 8.708 1.829 0.413 0.584 1.000 0.556 CA 1.037 10 residues pruned to eliminate duplicates Z: 20 18.790 2.059 0.805 0.711 0.789 0.526 CA 1.214 22 residues pruned to eliminate duplicates Z: 7 7.408 1.664 0.386 0.664 1.000 0.667 CB 1.126 Z: 8 10.172 1.745 0.474 0.759 0.857 0.429 CA 1.385 8 residues pruned to eliminate duplicates Z: 19 17.820 2.129 0.729 0.582 0.889 0.611 CB 1.186 19 residues pruned to eliminate duplicates Z: 11 10.768 1.585 0.514 0.850 1.000 0.600 CA 1.051 11 residues pruned to eliminate duplicates Z: 9 6.541 1.529 0.707 0.529 0.750 0.625 CB 1.148 Z: 17 18.544 1.901 0.464 0.886 1.000 0.750 CA 1.202 17 residues pruned to eliminate duplicates Z: 33 15.293 1.958 0.434 0.393 0.781 0.562 CB 1.380 33 residues pruned to eliminate duplicates Z: 11 10.071 1.750 0.636 0.562 0.900 0.600 CB 1.164 Z: 15 16.692 1.845 0.434 0.920 1.000 0.857 CB 1.187 15 residues pruned to eliminate duplicates Z: 27 14.211 2.069 0.399 0.504 0.808 0.654 CB 1.188 27 residues pruned to eliminate duplicates Z: 12 18.522 1.824 0.926 0.895 1.000 0.636 CA 1.139 12 residues pruned to eliminate duplicates Z: 9 6.284 1.712 0.612 0.401 1.000 0.625 CB 0.893 Z: 12 6.437 1.569 0.316 0.365 1.000 0.545 CB 1.086 9 residues pruned to eliminate duplicates Z: 12 13.491 1.930 0.769 0.567 0.909 0.455 CA 1.229 12 residues pruned to eliminate duplicates Z: 6 8.888 1.870 0.344 0.633 1.000 0.600 CB 1.395 Z: 31 31.437 2.141 0.759 0.528 0.933 0.667 CB 1.589 31 residues pruned to eliminate duplicates Z: 16 6.075 1.756 0.430 0.243 0.733 0.533 CB 1.147 Z: 8 5.716 1.734 0.544 0.331 0.857 0.429 CA 1.134 Z: 23 19.763 1.984 0.810 0.630 0.864 0.545 CB 1.203 41 residues pruned to eliminate duplicates Z: 7 9.911 1.600 0.555 0.847 1.000 1.000 CA 1.208 7 residues pruned to eliminate duplicates Z: 12 11.378 1.691 0.443 0.709 0.909 0.727 CA 1.280 12 residues pruned to eliminate duplicates Z: 14 32.442 2.338 1.253 0.907 0.923 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 11 13.886 1.872 0.339 0.867 0.900 0.300 CA 1.423 11 residues pruned to eliminate duplicates Z: 13 25.057 2.222 0.900 0.908 1.000 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 17 12.437 1.796 0.464 0.840 0.875 0.688 CA 1.009 17 residues pruned to eliminate duplicates Z: 10 15.466 1.712 0.916 0.895 1.000 0.667 CA 1.126 11 residues pruned to eliminate duplicates Z: 17 25.810 1.896 0.870 0.881 1.000 0.750 CA 1.318 17 residues pruned to eliminate duplicates Z: 14 11.544 1.924 0.496 0.419 0.846 0.538 CB 1.430 14 residues pruned to eliminate duplicates Z: 6 7.340 1.706 0.798 0.857 1.000 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 9 9.839 1.734 0.200 0.824 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 7.888 1.792 0.925 0.889 0.833 0.833 CB 0.806 7 residues pruned to eliminate duplicates Z: 11 12.080 1.944 0.254 0.727 1.000 0.900 CA 1.278 11 residues pruned to eliminate duplicates Z: 31 21.616 1.872 0.612 0.599 0.900 0.533 CB 1.322 31 residues pruned to eliminate duplicates Z: 8 10.614 1.801 0.353 0.874 1.000 0.714 CA 1.198 8 residues pruned to eliminate duplicates Z: 36 10.822 1.747 0.397 0.360 0.800 0.429 CB 1.089 36 residues pruned to eliminate duplicates Z: 12 14.613 1.867 0.623 0.892 0.909 0.455 CA 1.149 12 residues pruned to eliminate duplicates Z: 21 27.799 2.183 0.619 0.867 0.850 0.500 CA 1.514 21 residues pruned to eliminate duplicates Z: 8 6.003 1.662 0.103 0.681 1.000 0.571 CB 1.048 11 residues pruned to eliminate duplicates Z: 11 12.244 1.608 0.691 0.833 1.000 0.900 CB 1.068 Z: 17 25.526 2.063 0.977 0.786 0.938 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 17 17.115 1.749 0.559 0.918 1.000 0.625 CB 1.106 17 residues pruned to eliminate duplicates Z: 17 15.059 1.790 0.365 0.877 1.000 0.875 CA 1.119 17 residues pruned to eliminate duplicates Z: 27 16.057 1.997 0.605 0.450 0.731 0.500 CA 1.414 27 residues pruned to eliminate duplicates Z: 16 7.915 1.607 0.287 0.441 0.933 0.600 CB 1.125 12 residues pruned to eliminate duplicates Z: 7 7.140 1.659 0.829 0.372 1.000 0.833 CA 1.101 Z: 16 18.474 1.810 0.762 0.927 0.867 0.667 CB 1.210 16 residues pruned to eliminate duplicates Z: 28 15.036 2.061 0.538 0.457 0.852 0.444 CB 1.120 28 residues pruned to eliminate duplicates Z: 25 27.253 2.072 0.853 0.564 0.917 0.292 CB 1.486 15 residues pruned to eliminate duplicates Z: 14 25.690 2.201 1.021 0.930 0.923 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 35 19.547 2.000 0.780 0.464 0.765 0.647 CB 1.277 35 residues pruned to eliminate duplicates Z: 16 15.315 1.646 0.485 0.832 1.000 0.667 CB 1.215 14 residues pruned to eliminate duplicates Z: 8 9.007 1.751 0.499 0.832 0.714 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 15 12.707 1.627 0.184 0.876 1.000 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 10 8.291 1.540 0.791 0.646 0.778 0.778 CA 1.124 Z: 21 14.057 1.730 0.526 0.625 0.800 0.550 CB 1.323 21 residues pruned to eliminate duplicates Z: 16 14.071 1.769 0.306 0.941 0.933 0.733 CB 1.169 16 residues pruned to eliminate duplicates Z: 40 28.070 2.038 0.732 0.445 0.923 0.564 CA 1.460 40 residues pruned to eliminate duplicates Z: 6 9.764 1.828 0.979 0.639 1.000 0.800 CB 1.060 Z: 17 17.928 1.764 0.691 0.859 0.938 0.438 CA 1.179 17 residues pruned to eliminate duplicates Z: 10 12.690 1.702 0.795 0.914 1.000 0.778 CA 0.979 10 residues pruned to eliminate duplicates Z: 18 24.873 2.135 0.574 0.709 1.000 0.824 CA 1.485 18 residues pruned to eliminate duplicates Z: 18 19.615 1.850 0.515 0.851 0.941 0.706 CA 1.334 18 residues pruned to eliminate duplicates Z: 17 15.671 1.741 0.524 0.905 0.938 0.625 CA 1.121 17 residues pruned to eliminate duplicates Z: 10 12.484 1.637 0.537 0.876 1.000 0.556 CA 1.202 10 residues pruned to eliminate duplicates Z: 10 10.194 1.640 0.303 0.839 1.000 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 4.087 1.792 1.207 0.280 0.600 0.400 CA 0.987 6 residues pruned to eliminate duplicates Z: 12 11.067 1.741 0.353 0.658 1.000 0.909 CA 1.223 13 residues pruned to eliminate duplicates Z: 11 11.495 1.810 0.338 0.605 1.000 0.800 CA 1.357 11 residues pruned to eliminate duplicates Z: 53 41.210 1.989 0.789 0.741 0.942 0.635 CA 1.373 52 residues pruned to eliminate duplicates Z: 7 3.271 1.615 0.482 0.455 1.000 0.833 CB 0.584 Z: 9 12.165 1.813 0.402 0.859 1.000 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 13 19.347 2.201 0.478 0.875 0.917 0.833 CA 1.362 13 residues pruned to eliminate duplicates Z: 9 17.615 1.932 1.030 0.911 1.000 0.625 CA 1.126 9 residues pruned to eliminate duplicates Z: 17 10.359 1.620 0.389 0.575 0.938 0.500 CA 1.142 17 residues pruned to eliminate duplicates Z: 13 16.564 2.014 1.004 0.878 0.917 0.833 CA 0.938 13 residues pruned to eliminate duplicates Z: 6 2.058 1.457 0.180 0.395 0.800 0.600 N 0.747 Z: 23 25.768 2.088 0.765 0.702 0.955 0.682 CA 1.299 23 residues pruned to eliminate duplicates Z: 12 13.437 2.088 0.451 0.911 1.000 1.000 CA 0.948 12 residues pruned to eliminate duplicates Z: 8 11.501 1.732 0.381 0.800 1.000 0.714 CA 1.398 8 residues pruned to eliminate duplicates Z: 10 6.650 1.645 0.061 0.627 1.000 0.667 CB 1.126 9 residues pruned to eliminate duplicates Z: 10 6.356 1.534 0.307 0.844 0.778 0.667 CA 1.011 10 residues pruned to eliminate duplicates Z: 15 7.089 1.657 0.320 0.352 0.929 0.429 CB 1.095 15 residues pruned to eliminate duplicates Z: 6 10.003 1.840 0.624 0.840 1.000 0.800 CA 1.117 6 residues pruned to eliminate duplicates Z: 13 12.012 1.820 0.347 0.844 0.833 0.333 CB 1.263 13 residues pruned to eliminate duplicates Z: 10 5.001 1.643 0.716 0.373 0.778 0.556 CB 0.871 Z: 18 14.865 1.734 0.352 0.898 1.000 0.765 CA 1.100 18 residues pruned to eliminate duplicates Z: 9 8.286 1.791 0.239 0.853 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 13 11.539 1.943 0.583 0.561 0.917 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 17 14.088 1.757 0.365 0.918 1.000 0.688 CA 1.036 17 residues pruned to eliminate duplicates Z: 9 3.807 1.515 0.460 0.461 0.750 0.500 CB 0.845 6 residues pruned to eliminate duplicates Z: 8 5.509 1.657 0.498 0.459 0.857 0.714 CB 1.021 7 residues pruned to eliminate duplicates Z: 21 23.927 2.174 0.579 0.552 0.950 0.550 CA 1.560 21 residues pruned to eliminate duplicates Z: 7 6.588 1.744 0.208 0.694 0.833 0.833 N 1.283 7 residues pruned to eliminate duplicates Z: 19 10.073 1.686 0.330 0.436 0.833 0.500 CB 1.357 16 residues pruned to eliminate duplicates Z: 6 3.966 1.582 0.925 0.324 0.800 0.400 CB 0.884 Z: 7 6.370 1.647 0.453 0.513 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 6.783 1.619 0.921 0.416 0.750 0.625 CA 1.122 9 residues pruned to eliminate duplicates Z: 17 14.788 1.621 0.386 0.864 1.000 0.750 CB 1.206 17 residues pruned to eliminate duplicates Z: 9 10.425 1.815 0.229 0.893 1.000 1.000 CA 1.186 9 residues pruned to eliminate duplicates Z: 9 4.166 1.336 0.342 0.284 1.000 0.375 CA 1.048 Z: 43 23.367 1.801 0.570 0.503 0.905 0.405 CB 1.405 59 residues pruned to eliminate duplicates Z: 17 15.547 1.837 0.387 0.866 1.000 1.000 CA 1.117 17 residues pruned to eliminate duplicates Z: 9 4.258 1.539 0.329 0.350 0.750 0.625 N 1.154 Z: 15 14.981 2.112 0.712 0.485 1.000 0.786 CA 1.123 15 residues pruned to eliminate duplicates Z: 10 16.679 2.211 0.924 0.525 1.000 0.444 CA 1.275 10 residues pruned to eliminate duplicates Z: 19 28.981 2.037 0.963 0.909 0.889 0.611 CB 1.364 19 residues pruned to eliminate duplicates Z: 20 25.444 2.125 0.534 0.887 1.000 0.737 CA 1.292 20 residues pruned to eliminate duplicates Z: 36 21.315 1.852 0.587 0.519 0.914 0.571 CA 1.315 31 residues pruned to eliminate duplicates Z: 32 30.755 2.169 0.776 0.540 0.968 0.645 CA 1.424 32 residues pruned to eliminate duplicates Z: 9 2.857 1.564 0.042 0.388 0.750 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 27 26.957 2.149 0.719 0.609 0.846 0.462 CB 1.525 27 residues pruned to eliminate duplicates Z: 13 16.599 2.048 0.688 0.909 1.000 0.750 CB 0.984 13 residues pruned to eliminate duplicates Z: 10 10.848 1.690 0.426 0.864 1.000 0.778 CA 1.100 10 residues pruned to eliminate duplicates Z: 6 3.412 1.542 0.052 0.380 1.000 0.400 CA 1.069 Z: 37 32.285 2.241 0.645 0.601 0.944 0.750 CA 1.403 37 residues pruned to eliminate duplicates Z: 16 17.681 1.899 0.458 0.892 1.000 0.667 CA 1.185 16 residues pruned to eliminate duplicates Z: 18 12.988 1.778 0.294 0.879 1.000 0.882 CA 0.993 18 residues pruned to eliminate duplicates Z: 10 13.230 1.964 0.612 0.474 1.000 0.667 CA 1.430 16 residues pruned to eliminate duplicates Z: 21 16.232 1.931 0.500 0.362 0.950 0.550 CB 1.529 21 residues pruned to eliminate duplicates 6 1.894 1.497 0.462 0.292 0.800 0.400 CB 0.610 ? Z: 15 12.917 1.639 0.288 0.876 0.929 0.714 CB 1.280 15 residues pruned to eliminate duplicates Z: 62 31.154 1.896 0.535 0.617 0.967 0.721 CA 1.268 70 residues pruned to eliminate duplicates Z: 19 28.453 2.008 0.987 0.828 1.000 0.556 CB 1.265 20 residues pruned to eliminate duplicates Z: 18 29.052 2.271 0.625 0.914 0.941 0.765 CA 1.435 18 residues pruned to eliminate duplicates Z: 6 2.957 1.605 0.225 0.727 1.000 1.000 CB 0.549 7 1.895 1.563 -0.055 0.274 0.667 0.500 CB 1.015 ? Z: 6 5.360 1.670 0.388 0.664 1.000 0.800 CB 0.889 Z: 32 9.755 1.718 0.437 0.296 0.774 0.452 CB 1.151 32 residues pruned to eliminate duplicates Z: 13 26.623 2.313 0.624 0.906 0.917 0.917 CA 1.587 13 residues pruned to eliminate duplicates Z: 25 23.166 2.165 0.578 0.537 0.958 0.625 CA 1.392 25 residues pruned to eliminate duplicates Z: 22 14.757 1.906 0.523 0.554 0.905 0.429 CB 1.163 18 residues pruned to eliminate duplicates Z: 6 5.168 1.467 0.295 0.748 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 18 27.012 1.970 1.139 0.868 0.941 0.588 CB 1.208 18 residues pruned to eliminate duplicates Z: 11 11.240 1.575 0.837 0.821 0.900 0.700 CA 1.033 11 residues pruned to eliminate duplicates Z: 17 23.602 2.008 0.853 0.849 0.938 0.625 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 8.224 1.459 0.323 0.856 1.000 0.500 N 1.110 9 residues pruned to eliminate duplicates Z: 8 8.602 1.772 0.558 0.513 1.000 0.857 CB 1.163 18 residues pruned to eliminate duplicates Z: 13 28.104 2.326 0.656 0.892 1.000 0.833 CA 1.513 13 residues pruned to eliminate duplicates Z: 22 18.395 1.850 0.632 0.638 0.905 0.619 CA 1.291 23 residues pruned to eliminate duplicates Z: 11 9.857 1.573 0.825 0.842 0.900 0.800 CA 0.899 11 residues pruned to eliminate duplicates Z: 10 10.969 1.808 0.443 0.636 1.000 0.667 CA 1.234 10 residues pruned to eliminate duplicates Z: 12 9.426 1.662 0.407 0.570 1.000 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 9 4.334 1.468 -0.080 0.864 0.750 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 13.881 1.671 0.622 0.894 1.000 0.556 CA 1.225 10 residues pruned to eliminate duplicates Z: 17 16.422 1.849 0.376 0.904 1.000 1.000 CA 1.150 17 residues pruned to eliminate duplicates Z: 29 15.684 2.044 0.583 0.445 0.821 0.643 CB 1.180 29 residues pruned to eliminate duplicates Z: 14 24.700 1.979 1.203 0.944 1.000 0.462 CB 1.088 14 residues pruned to eliminate duplicates Z: 16 20.744 1.817 0.669 0.952 1.000 0.467 CB 1.216 16 residues pruned to eliminate duplicates Z: 15 17.087 1.875 0.313 0.928 1.000 1.000 CB 1.299 15 residues pruned to eliminate duplicates Z: 9 3.793 1.755 0.318 0.315 0.625 0.375 CB 1.138 Z: 10 11.995 1.825 0.579 0.621 0.889 0.778 CA 1.393 10 residues pruned to eliminate duplicates Z: 8 6.765 1.673 0.187 0.547 1.000 0.714 CB 1.229 9 residues pruned to eliminate duplicates Z: 23 17.427 1.924 0.577 0.635 0.818 0.636 CA 1.319 23 residues pruned to eliminate duplicates Z: 20 24.690 2.040 0.558 0.849 0.947 0.632 CA 1.395 20 residues pruned to eliminate duplicates Z: 13 18.509 1.808 0.956 0.933 1.000 0.750 CA 1.054 13 residues pruned to eliminate duplicates Z: 7 2.861 1.740 0.436 0.088 0.667 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 16 8.106 1.612 0.479 0.460 0.867 0.467 CB 1.055 6 1.651 1.406 -0.118 0.294 0.800 0.800 CB 0.938 ? Z: 14 19.748 2.140 0.244 0.869 1.000 0.769 CA 1.504 14 residues pruned to eliminate duplicates Z: 9 11.759 1.715 0.865 0.813 1.000 0.625 CB 0.991 9 residues pruned to eliminate duplicates Z: 14 13.572 1.872 0.648 0.488 1.000 0.692 CB 1.234 14 residues pruned to eliminate duplicates Z: 15 17.198 1.839 0.586 0.863 1.000 0.500 CA 1.156 15 residues pruned to eliminate duplicates Z: 11 5.569 1.564 0.438 0.471 1.000 0.600 CA 0.806 11 residues pruned to eliminate duplicates Z: 28 23.192 1.992 0.783 0.668 0.852 0.519 CA 1.263 28 residues pruned to eliminate duplicates Z: 14 18.501 1.986 0.573 0.844 1.000 0.923 CB 1.222 14 residues pruned to eliminate duplicates Z: 16 18.798 1.840 0.565 0.910 1.000 0.867 CB 1.195 16 residues pruned to eliminate duplicates Z: 12 12.000 1.803 0.672 0.616 0.909 0.727 CA 1.182 12 residues pruned to eliminate duplicates Z: 17 16.154 1.838 0.501 0.871 1.000 0.812 CA 1.067 17 residues pruned to eliminate duplicates Z: 16 14.824 1.622 0.592 0.866 0.933 0.467 CB 1.163 16 residues pruned to eliminate duplicates Z: 16 15.788 1.820 0.394 0.865 1.000 0.733 CA 1.176 16 residues pruned to eliminate duplicates Z: 9 8.095 1.925 0.290 0.546 0.875 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 12 11.600 1.625 0.422 0.837 1.000 0.636 CA 1.133 12 residues pruned to eliminate duplicates Z: 6 3.024 1.268 0.647 0.624 0.600 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 13 11.126 2.019 0.050 0.841 1.000 0.750 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 14.766 1.984 0.564 0.895 1.000 0.615 CA 0.946 14 residues pruned to eliminate duplicates Z: 16 14.690 1.794 0.382 0.913 0.933 0.733 CA 1.160 16 residues pruned to eliminate duplicates Z: 19 37.111 2.181 1.040 0.793 0.944 0.556 CA 1.610 19 residues pruned to eliminate duplicates Z: 6 4.257 1.546 0.467 0.663 0.600 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 14 16.499 1.815 0.828 0.602 1.000 0.923 CA 1.252 8 residues pruned to eliminate duplicates Z: 6 2.903 1.262 0.634 0.695 1.000 0.800 CB 0.526 Z: 9 15.123 1.965 0.950 0.594 1.000 0.875 CA 1.276 11 residues pruned to eliminate duplicates Z: 6 3.022 1.552 0.647 0.119 0.800 0.200 CA 1.069 Z: 16 13.330 1.727 0.275 0.908 1.000 0.867 CB 1.111 16 residues pruned to eliminate duplicates Z: 11 10.700 1.821 0.630 0.594 0.900 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 13.227 1.826 0.392 0.865 1.000 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 2.034 1.332 0.792 0.456 1.000 0.800 CB 0.399 Z: 7 8.564 1.618 0.515 0.662 1.000 0.833 CB 1.227 6 1.804 1.739 0.044 0.491 0.400 0.400 CA 1.121 ? Z: 12 22.335 2.174 0.679 0.757 0.909 0.455 CA 1.614 12 residues pruned to eliminate duplicates Z: 6 2.829 1.796 0.052 0.389 0.800 0.600 CA 0.941 Z: 37 12.353 1.705 0.456 0.399 0.861 0.444 CB 1.071 37 residues pruned to eliminate duplicates Z: 9 2.763 1.612 0.005 0.294 0.875 0.250 CB 0.868 Z: 6 3.170 1.341 0.429 0.578 0.800 0.800 CB 0.858 Z: 29 32.712 2.154 0.786 0.674 0.929 0.464 CB 1.474 29 residues pruned to eliminate duplicates Z: 11 6.848 1.944 0.293 0.431 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 22 24.282 2.312 0.714 0.418 0.905 0.667 CA 1.610 22 residues pruned to eliminate duplicates Z: 14 26.449 2.175 0.908 0.886 1.000 0.538 CB 1.276 14 residues pruned to eliminate duplicates Z: 20 18.728 1.845 0.760 0.838 0.895 0.474 CB 1.105 20 residues pruned to eliminate duplicates Z: 14 12.073 1.971 0.427 0.574 0.923 0.692 CB 1.201 Z: 7 5.400 1.649 0.072 0.670 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 9.034 1.626 0.488 0.751 1.000 0.778 CB 0.995 4 residues pruned to eliminate duplicates Z: 6 5.809 1.439 0.637 0.465 1.000 0.800 CB 1.142 5 residues pruned to eliminate duplicates Z: 21 9.910 1.608 0.585 0.504 0.900 0.600 CB 0.962 19 residues pruned to eliminate duplicates Z: 15 13.942 1.591 0.660 0.869 0.929 0.571 CB 1.109 15 residues pruned to eliminate duplicates Z: 7 2.844 1.468 0.190 0.232 0.833 0.500 N 1.089 Z: 16 17.386 1.933 0.252 0.881 1.000 0.600 CB 1.343 16 residues pruned to eliminate duplicates Z: 21 20.956 2.065 0.557 0.694 0.950 0.600 CA 1.284 36 residues pruned to eliminate duplicates Z: 9 7.076 1.683 0.354 0.536 0.750 0.625 N 1.414 9 residues pruned to eliminate duplicates Z: 14 14.508 2.175 0.461 0.641 0.769 0.769 CA 1.443 14 residues pruned to eliminate duplicates Z: 16 31.658 2.119 1.209 0.941 0.933 0.467 CB 1.299 16 residues pruned to eliminate duplicates Z: 12 12.628 1.547 0.894 0.867 0.909 0.909 CA 1.045 12 residues pruned to eliminate duplicates Z: 15 12.047 2.080 -0.116 0.835 1.000 0.857 CB 1.311 Z: 6 4.552 1.371 0.569 0.356 1.000 0.600 CB 1.105 5 residues pruned to eliminate duplicates Z: 8 7.606 1.640 0.519 0.731 1.000 0.714 CB 0.937 6 residues pruned to eliminate duplicates Z: 9 8.621 1.755 0.191 0.860 1.000 0.875 CB 1.073 9 residues pruned to eliminate duplicates Z: 11 19.636 1.889 1.141 0.930 0.900 0.100 CB 1.193 11 residues pruned to eliminate duplicates Z: 19 14.466 1.737 0.742 0.628 1.000 0.722 CB 0.999 19 residues pruned to eliminate duplicates Z: 10 12.931 2.133 0.297 0.922 1.000 1.000 CA 1.096 10 residues pruned to eliminate duplicates Z: 16 17.060 1.771 0.398 0.898 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 33 30.698 2.102 0.733 0.510 0.938 0.625 CB 1.573 33 residues pruned to eliminate duplicates Z: 10 7.748 1.702 0.762 0.426 0.778 0.556 CA 1.197 10 residues pruned to eliminate duplicates Z: 8 3.907 1.587 -0.026 0.798 0.857 0.571 CB 0.858 8 residues pruned to eliminate duplicates Z: 10 5.343 1.769 0.629 0.383 0.667 0.556 CB 1.050 10 residues pruned to eliminate duplicates Z: 19 7.031 1.507 0.350 0.575 0.833 0.444 CB 0.909 19 residues pruned to eliminate duplicates Z: 9 3.661 1.541 0.454 0.401 0.875 0.500 CB 0.733 Z: 9 11.896 1.627 0.756 0.858 1.000 0.625 CA 1.084 9 residues pruned to eliminate duplicates Z: 16 25.016 2.268 0.722 0.594 0.933 0.667 CB 1.619 16 residues pruned to eliminate duplicates Z: 10 10.440 1.785 0.629 0.794 1.000 0.444 CB 0.924 10 residues pruned to eliminate duplicates Z: 12 14.189 2.281 0.415 0.452 0.909 0.455 CA 1.531 12 residues pruned to eliminate duplicates Z: 16 14.466 1.747 0.381 0.923 0.933 0.933 CA 1.166 16 residues pruned to eliminate duplicates Z: 17 15.665 1.712 0.714 0.890 0.938 0.375 CB 1.024 17 residues pruned to eliminate duplicates Z: 10 10.323 1.901 0.513 0.526 0.778 0.556 CB 1.499 10 residues pruned to eliminate duplicates Z: 20 14.436 2.099 0.558 0.330 0.842 0.474 CB 1.450 20 residues pruned to eliminate duplicates Z: 6 2.183 1.407 0.208 0.468 0.600 0.400 O 0.989 Z: 14 6.657 1.595 0.659 0.394 0.846 0.615 CB 0.922 11 residues pruned to eliminate duplicates Z: 16 11.160 1.907 0.255 0.829 0.867 0.733 CA 1.045 16 residues pruned to eliminate duplicates Z: 6 9.023 1.810 0.816 0.641 1.000 0.800 CB 1.076 Z: 12 7.683 1.817 0.545 0.299 0.909 0.545 CB 1.136 12 residues pruned to eliminate duplicates Z: 23 24.262 2.008 0.739 0.709 0.864 0.545 CB 1.419 23 residues pruned to eliminate duplicates Z: 12 9.148 1.677 0.715 0.442 0.818 0.636 CA 1.244 12 residues pruned to eliminate duplicates Z: 7 3.711 1.447 0.284 0.360 0.833 0.667 C 1.138 Z: 7 2.460 1.436 0.203 0.391 0.833 0.667 CB 0.782 Z: 21 22.554 2.076 1.053 0.697 0.850 0.550 CB 1.163 28 residues pruned to eliminate duplicates Z: 6 6.361 1.701 0.644 0.721 1.000 1.000 CB 0.834 Z: 20 35.117 2.226 0.942 0.756 0.947 0.421 CB 1.567 20 residues pruned to eliminate duplicates Z: 20 17.675 1.788 0.381 0.787 1.000 0.789 CA 1.275 20 residues pruned to eliminate duplicates Z: 15 14.886 1.803 0.928 0.618 0.786 0.786 CA 1.304 15 residues pruned to eliminate duplicates Z: 33 17.342 2.053 0.423 0.464 0.844 0.625 CB 1.290 47 residues pruned to eliminate duplicates Z: 6 4.748 1.434 0.354 0.770 1.000 0.800 CB 0.861 Z: 12 18.268 2.147 0.822 0.893 0.818 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 46 31.209 2.179 0.512 0.625 0.911 0.733 CA 1.377 46 residues pruned to eliminate duplicates Z: 16 12.957 1.765 0.168 0.907 1.000 0.800 CA 1.153 16 residues pruned to eliminate duplicates Z: 28 15.201 2.033 0.375 0.464 0.926 0.593 CB 1.172 28 residues pruned to eliminate duplicates Z: 10 12.479 1.849 0.374 0.882 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 7 2.056 1.547 -0.063 0.540 0.833 0.333 CB 0.668 Z: 6 8.451 1.604 0.653 0.837 1.000 0.800 CA 1.066 8 residues pruned to eliminate duplicates Z: 13 6.212 1.708 0.304 0.343 0.833 0.417 CA 1.146 13 residues pruned to eliminate duplicates Z: 18 7.656 1.601 0.456 0.396 0.882 0.471 CB 1.008 18 residues pruned to eliminate duplicates Z: 6 2.084 1.303 0.352 0.324 0.600 0.400 CB 1.069 Z: 8 7.828 1.490 0.524 0.834 1.000 0.714 CA 0.976 8 residues pruned to eliminate duplicates Z: 9 6.102 1.731 0.617 0.499 0.875 0.375 CB 0.882 9 residues pruned to eliminate duplicates Z: 11 17.327 1.988 1.294 0.853 0.900 0.700 CB 0.987 11 residues pruned to eliminate duplicates Z: 16 8.663 1.697 0.419 0.507 0.800 0.667 CB 1.153 16 residues pruned to eliminate duplicates Z: 23 11.377 1.725 0.555 0.455 0.864 0.455 CB 1.097 23 residues pruned to eliminate duplicates Z: 10 2.848 1.242 0.400 0.323 0.889 0.667 N 0.746 Z: 6 5.655 1.663 0.543 0.422 0.800 0.400 CA 1.337 6 residues pruned to eliminate duplicates Z: 9 5.637 1.454 0.560 0.448 0.875 0.500 CA 1.059 Z: 21 17.177 2.032 0.483 0.529 0.900 0.750 CA 1.377 21 residues pruned to eliminate duplicates Z: 18 8.330 1.680 0.318 0.353 0.941 0.353 CB 1.137 18 residues pruned to eliminate duplicates Z: 19 13.001 1.693 0.697 0.557 0.944 0.500 CB 1.068 20 residues pruned to eliminate duplicates 7 0.945 1.306 0.114 0.241 0.667 0.500 CB 0.537 ? Z: 21 10.503 1.865 0.281 0.424 0.900 0.400 CB 1.182 21 residues pruned to eliminate duplicates Z: 9 7.945 1.696 0.193 0.837 0.875 0.375 CB 1.187 9 residues pruned to eliminate duplicates Z: 7 5.868 1.492 0.192 0.777 1.000 0.667 CA 1.055 5 residues pruned to eliminate duplicates Z: 14 4.862 1.677 0.172 0.277 0.846 0.385 CB 1.044 14 residues pruned to eliminate duplicates Z: 16 12.620 1.620 0.146 0.863 1.000 0.800 CB 1.288 17 residues pruned to eliminate duplicates Z: 21 14.525 1.736 0.540 0.581 1.000 0.700 CB 1.124 21 residues pruned to eliminate duplicates Z: 6 2.927 1.456 0.493 0.418 0.800 0.800 CB 0.820 6 1.864 1.303 -0.092 0.471 1.000 0.600 CA 0.726 ? Z: 7 2.626 1.382 0.485 0.401 0.500 0.333 C 1.159 Z: 6 4.069 1.422 0.704 0.439 0.800 0.400 N 1.000 Z: 8 10.355 1.895 0.320 0.844 1.000 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 14 9.897 1.971 0.479 0.426 0.923 0.308 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 2.945 1.330 0.143 0.525 0.875 0.625 CB 0.764 Z: 10 18.798 2.251 0.662 0.521 0.889 0.667 CA 1.846 10 residues pruned to eliminate duplicates Z: 11 11.782 1.996 0.854 0.798 0.900 0.300 CB 0.862 11 residues pruned to eliminate duplicates Z: 6 2.896 1.591 -0.233 0.718 1.000 0.800 CB 0.872 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.009 1.335 0.699 0.317 1.000 0.800 CA 0.726 Z: 6 6.660 1.831 0.627 0.346 1.000 0.600 CA 1.182 4 residues pruned to eliminate duplicates Z: 6 4.163 1.560 0.760 0.476 1.000 0.800 CA 0.695 6 residues pruned to eliminate duplicates Z: 21 15.997 1.926 0.937 0.423 0.800 0.550 CB 1.298 46 residues pruned to eliminate duplicates Z: 7 7.416 1.700 0.600 0.833 1.000 0.667 CB 0.835 7 residues pruned to eliminate duplicates Z: 7 8.371 1.719 0.848 0.835 1.000 0.667 CB 0.806 7 residues pruned to eliminate duplicates Z: 8 8.808 1.754 0.930 0.851 1.000 0.714 CB 0.728 8 residues pruned to eliminate duplicates Z: 8 7.248 1.713 0.872 0.848 1.000 0.571 CB 0.634 8 residues pruned to eliminate duplicates Z: 8 5.594 1.718 0.905 0.885 1.000 0.429 CB 0.466 8 residues pruned to eliminate duplicates Z: 9 11.890 1.932 0.526 0.572 1.000 0.625 CA 1.330 10 residues pruned to eliminate duplicates Z: 6 3.315 1.609 0.146 0.403 1.000 0.000 CA 0.890 5 residues pruned to eliminate duplicates Z: 12 18.091 1.843 0.760 0.727 1.000 0.455 CB 1.370 12 residues pruned to eliminate duplicates Z: 13 15.538 1.894 0.598 0.762 1.000 0.667 CA 1.174 13 residues pruned to eliminate duplicates Z: 12 15.359 1.974 0.534 0.749 0.909 0.727 CA 1.347 12 residues pruned to eliminate duplicates Z: 13 16.089 1.802 0.820 0.810 1.000 0.833 CA 1.081 13 residues pruned to eliminate duplicates Z: 12 18.925 1.951 0.651 0.726 1.000 0.727 CA 1.445 12 residues pruned to eliminate duplicates Z: 13 18.986 1.879 0.796 0.761 1.000 0.750 CA 1.288 14 residues pruned to eliminate duplicates Z: 11 17.682 1.816 0.826 0.894 1.000 0.700 CA 1.209 11 residues pruned to eliminate duplicates Z: 13 15.894 1.886 0.585 0.652 1.000 0.750 CA 1.332 13 residues pruned to eliminate duplicates Z: 14 15.574 1.780 0.602 0.699 0.923 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 29 23.613 2.108 0.399 0.506 0.964 0.643 CB 1.560 29 residues pruned to eliminate duplicates Z: 16 22.807 2.253 0.458 0.592 1.000 0.800 CB 1.642 20 residues pruned to eliminate duplicates Z: 6 2.373 1.646 0.618 0.305 0.800 0.400 CB 0.619 6 residues pruned to eliminate duplicates Z: 19 18.850 2.031 0.353 0.561 0.944 0.722 CB 1.613 19 residues pruned to eliminate duplicates Z: 7 3.665 1.664 0.053 0.408 0.833 0.500 N 1.128 7 residues pruned to eliminate duplicates Z: 26 27.522 2.180 0.517 0.544 0.960 0.520 CB 1.662 26 residues pruned to eliminate duplicates Z: 20 14.213 2.097 0.561 0.434 0.789 0.526 CB 1.351 20 residues pruned to eliminate duplicates Z: 32 28.075 2.146 0.585 0.538 0.903 0.516 CB 1.581 34 residues pruned to eliminate duplicates Z: 9 14.515 1.844 0.812 0.595 1.000 0.875 CA 1.403 9 residues pruned to eliminate duplicates Z: 14 16.158 1.900 1.022 0.406 0.846 0.462 CA 1.521 14 residues pruned to eliminate duplicates Z: 29 24.473 2.106 0.646 0.460 0.964 0.500 CB 1.441 29 residues pruned to eliminate duplicates Z: 31 35.809 2.197 0.885 0.536 0.933 0.667 CA 1.632 30 residues pruned to eliminate duplicates Z: 8 10.399 1.835 0.811 0.451 0.857 0.286 C 1.451 8 residues pruned to eliminate duplicates Z: 30 33.022 2.206 0.742 0.494 0.931 0.586 CA 1.724 30 residues pruned to eliminate duplicates Z: 20 16.700 1.939 0.784 0.407 0.895 0.526 CA 1.364 19 residues pruned to eliminate duplicates Z: 7 9.815 1.929 1.102 0.463 1.000 0.667 CA 1.026 7 residues pruned to eliminate duplicates Z: 32 31.090 2.102 0.736 0.454 0.968 0.484 CA 1.657 32 residues pruned to eliminate duplicates Z: 30 30.930 2.188 0.752 0.483 0.966 0.552 CB 1.579 30 residues pruned to eliminate duplicates Z: 10 13.755 1.929 0.727 0.407 1.000 0.778 CA 1.518 10 residues pruned to eliminate duplicates Z: 56 33.613 2.038 0.661 0.441 0.909 0.509 CB 1.566 56 residues pruned to eliminate duplicates Z: 47 34.224 2.096 0.669 0.478 0.935 0.587 CB 1.579 47 residues pruned to eliminate duplicates Z: 30 16.091 1.909 0.323 0.483 0.862 0.345 CB 1.397 18 residues pruned to eliminate duplicates Z: 6 11.078 2.013 0.559 0.602 1.000 0.400 CA 1.432 6 residues pruned to eliminate duplicates Z: 16 10.955 2.026 0.195 0.364 0.933 0.533 CB 1.448 16 residues pruned to eliminate duplicates Z: 35 17.785 1.913 0.710 0.311 0.882 0.529 CB 1.303 71 residues pruned to eliminate duplicates Z: 25 18.549 2.104 0.532 0.562 0.833 0.375 CB 1.328 Z: 15 24.095 2.286 0.903 0.788 0.857 0.357 CB 1.341 17 residues pruned to eliminate duplicates Z: 8 4.937 1.770 0.457 0.401 0.857 0.429 CB 0.938 10 residues pruned to eliminate duplicates Z: 7 5.287 1.407 0.443 0.615 0.833 0.333 N 1.144 Z: 19 21.200 2.020 0.480 0.772 0.944 0.667 CA 1.391 22 residues pruned to eliminate duplicates Z: 14 18.181 2.325 0.153 0.820 0.923 0.769 CA 1.544 14 residues pruned to eliminate duplicates Z: 34 18.724 1.983 0.392 0.598 0.879 0.606 CB 1.224 34 residues pruned to eliminate duplicates Z: 13 28.067 2.403 0.477 0.924 1.000 0.833 CA 1.603 13 residues pruned to eliminate duplicates Z: 30 22.707 2.022 0.539 0.618 0.931 0.621 CB 1.302 32 residues pruned to eliminate duplicates Z: 14 22.861 2.164 0.488 0.886 1.000 0.846 CA 1.421 14 residues pruned to eliminate duplicates Z: 18 23.784 2.208 0.731 0.681 0.824 0.588 CB 1.551 25 residues pruned to eliminate duplicates Z: 13 26.192 2.304 0.496 0.903 1.000 0.750 CA 1.563 13 residues pruned to eliminate duplicates Z: 15 18.722 1.848 0.532 0.930 1.000 0.857 CB 1.236 15 residues pruned to eliminate duplicates Z: 16 11.807 1.701 0.263 0.843 0.933 0.600 CB 1.132 16 residues pruned to eliminate duplicates Z: 16 20.951 1.817 0.614 0.949 1.000 0.800 CB 1.274 16 residues pruned to eliminate duplicates Z: 18 15.889 1.707 0.592 0.826 0.941 0.412 CB 1.136 18 residues pruned to eliminate duplicates Z: 18 18.995 1.724 0.710 0.865 1.000 0.471 CB 1.145 18 residues pruned to eliminate duplicates Z: 13 17.987 1.802 0.828 0.889 1.000 0.583 CB 1.135 15 residues pruned to eliminate duplicates Z: 15 20.322 1.845 0.649 0.905 1.000 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 17 17.293 1.778 0.568 0.902 1.000 0.562 CB 1.106 17 residues pruned to eliminate duplicates Z: 14 20.729 1.821 0.783 0.920 1.000 0.692 CB 1.247 12 residues pruned to eliminate duplicates Z: 15 23.035 1.890 0.730 0.921 1.000 0.786 CB 1.325 15 residues pruned to eliminate duplicates Z: 17 17.377 1.771 0.716 0.818 0.938 0.625 CB 1.157 17 residues pruned to eliminate duplicates Z: 16 19.547 1.806 0.665 0.944 1.000 0.733 CB 1.163 16 residues pruned to eliminate duplicates Z: 16 17.346 1.764 0.828 0.916 1.000 0.600 CB 0.980 16 residues pruned to eliminate duplicates Z: 17 22.609 1.774 0.928 0.935 1.000 0.438 CB 1.152 17 residues pruned to eliminate duplicates Z: 16 23.213 1.793 0.876 0.954 1.000 0.667 CB 1.226 16 residues pruned to eliminate duplicates Z: 28 27.309 2.205 0.603 0.550 0.926 0.704 CA 1.528 28 residues pruned to eliminate duplicates Z: 9 5.183 1.624 0.336 0.467 1.000 0.125 CA 0.874 9 residues pruned to eliminate duplicates Z: 11 19.962 2.269 0.536 0.679 1.000 0.900 CA 1.536 11 residues pruned to eliminate duplicates Z: 19 19.792 2.114 0.519 0.677 0.833 0.722 CB 1.481 19 residues pruned to eliminate duplicates Z: 40 34.546 2.254 0.841 0.589 0.897 0.641 CA 1.365 40 residues pruned to eliminate duplicates Z: 18 26.702 2.195 0.655 0.692 1.000 0.882 CA 1.496 18 residues pruned to eliminate duplicates Z: 7 3.997 1.713 0.586 0.404 0.833 0.667 CA 0.798 7 residues pruned to eliminate duplicates Z: 33 27.197 2.093 0.589 0.513 0.969 0.625 CA 1.473 33 residues pruned to eliminate duplicates Z: 8 15.337 2.083 0.752 0.526 1.000 0.714 CB 1.549 8 residues pruned to eliminate duplicates Z: 43 29.687 2.078 0.702 0.538 1.000 0.738 CA 1.248 43 residues pruned to eliminate duplicates Z: 28 23.249 2.217 0.768 0.627 0.889 0.815 CA 1.140 28 residues pruned to eliminate duplicates Z: 38 27.989 2.112 0.746 0.567 0.946 0.649 CA 1.237 110 residues pruned to eliminate duplicates Z: 9 8.832 1.778 0.640 0.507 0.750 0.250 N 1.418 9 residues pruned to eliminate duplicates Z: 30 34.792 2.253 0.738 0.571 1.000 0.690 CA 1.541 30 residues pruned to eliminate duplicates Z: 6 9.028 1.831 1.212 0.331 1.000 0.800 CA 1.200 6 residues pruned to eliminate duplicates Z: 45 37.746 2.205 0.728 0.616 1.000 0.750 CA 1.339 45 residues pruned to eliminate duplicates Z: 6 4.536 1.557 0.632 0.467 0.800 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 34 29.585 2.172 0.724 0.546 0.970 0.667 CA 1.357 34 residues pruned to eliminate duplicates Z: 47 34.284 2.120 0.762 0.566 0.957 0.696 CA 1.327 47 residues pruned to eliminate duplicates Z: 48 33.693 2.139 0.713 0.533 0.936 0.532 CA 1.386 48 residues pruned to eliminate duplicates Z: 77 42.729 2.167 0.690 0.574 0.908 0.605 CB 1.372 77 residues pruned to eliminate duplicates Z: 30 24.912 2.199 0.868 0.570 0.897 0.621 CA 1.174 30 residues pruned to eliminate duplicates Z: 42 31.879 2.188 0.742 0.569 0.927 0.610 CA 1.319 42 residues pruned to eliminate duplicates Z: 24 27.549 2.135 0.959 0.664 1.000 0.826 CA 1.180 24 residues pruned to eliminate duplicates Z: 48 33.687 2.138 0.706 0.558 0.936 0.574 CA 1.360 48 residues pruned to eliminate duplicates Z: 13 18.435 2.189 0.660 0.886 0.917 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 12 26.245 2.328 0.918 0.835 0.909 0.364 CB 1.460 12 residues pruned to eliminate duplicates Z: 12 19.539 2.178 0.849 0.836 0.909 0.545 CA 1.204 12 residues pruned to eliminate duplicates Z: 46 38.807 2.222 0.661 0.625 0.956 0.533 CA 1.459 46 residues pruned to eliminate duplicates Z: 11 24.134 2.297 0.886 0.926 1.000 0.600 CA 1.235 11 residues pruned to eliminate duplicates Z: 31 22.655 2.153 0.560 0.559 0.867 0.600 CB 1.342 31 residues pruned to eliminate duplicates Z: 41 37.179 2.122 0.784 0.725 0.925 0.550 CA 1.370 41 residues pruned to eliminate duplicates Z: 48 33.181 2.145 0.669 0.584 0.894 0.596 CA 1.396 48 residues pruned to eliminate duplicates Z: 12 20.404 2.232 1.112 0.789 0.909 0.273 CA 1.114 12 residues pruned to eliminate duplicates Z: 34 25.841 1.975 0.740 0.599 0.879 0.545 CA 1.356 34 residues pruned to eliminate duplicates Z: 29 32.240 2.069 0.909 0.645 0.893 0.607 CB 1.509 29 residues pruned to eliminate duplicates Z: 13 7.116 1.969 0.161 0.428 0.750 0.333 CB 1.292 13 residues pruned to eliminate duplicates Z: 27 29.315 2.121 0.584 0.680 0.923 0.692 CB 1.571 27 residues pruned to eliminate duplicates Z: 39 33.900 2.014 0.733 0.687 0.921 0.684 CA 1.442 39 residues pruned to eliminate duplicates Z: 24 28.610 2.229 0.550 0.731 0.870 0.652 CA 1.613 24 residues pruned to eliminate duplicates Z: 23 37.940 2.260 0.877 0.782 0.955 0.682 CA 1.558 23 residues pruned to eliminate duplicates Z: 61 43.154 2.002 0.853 0.680 0.900 0.533 CB 1.413 61 residues pruned to eliminate duplicates Z: 20 39.027 2.289 0.951 0.900 0.947 0.737 CA 1.512 20 residues pruned to eliminate duplicates Z: 34 32.688 2.189 0.535 0.679 0.939 0.667 CA 1.530 34 residues pruned to eliminate duplicates Z: 24 39.589 2.258 0.837 0.754 0.913 0.652 CA 1.737 24 residues pruned to eliminate duplicates Z: 39 30.632 2.121 0.631 0.631 0.895 0.605 CB 1.420 31 residues pruned to eliminate duplicates Z: 21 33.711 2.165 0.818 0.881 0.900 0.600 CA 1.540 8 residues pruned to eliminate duplicates Z: 20 39.616 2.261 0.985 0.906 0.947 0.579 CA 1.520 20 residues pruned to eliminate duplicates Z: 19 35.989 2.327 0.805 0.887 0.889 0.556 CA 1.638 19 residues pruned to eliminate duplicates Z: 22 42.542 2.287 0.875 0.839 0.952 0.429 CA 1.698 21 residues pruned to eliminate duplicates Z: 20 37.002 2.258 0.831 0.907 0.947 0.579 CA 1.540 20 residues pruned to eliminate duplicates Z: 62 34.556 1.942 0.767 0.616 0.885 0.393 CB 1.306 90 residues pruned to eliminate duplicates Z: 28 37.373 2.246 0.839 0.716 0.926 0.519 CB 1.547 28 residues pruned to eliminate duplicates Z: 46 35.774 2.033 0.839 0.617 0.889 0.333 CB 1.437 46 residues pruned to eliminate duplicates Z: 51 31.786 1.914 0.786 0.658 0.880 0.360 CB 1.291 51 residues pruned to eliminate duplicates Z: 28 32.047 2.194 0.802 0.685 0.926 0.519 CB 1.421 28 residues pruned to eliminate duplicates Z: 31 27.228 2.079 0.854 0.590 0.833 0.533 CB 1.420 31 residues pruned to eliminate duplicates Z: 30 32.128 2.109 0.832 0.597 0.931 0.379 CB 1.512 30 residues pruned to eliminate duplicates Z: 13 14.832 1.798 0.748 0.607 1.000 0.833 CB 1.231 Z: 7 3.444 1.377 0.562 0.241 1.000 0.333 CA 0.882 Z: 6 5.940 1.773 0.518 0.274 1.000 0.400 CA 1.274 5 residues pruned to eliminate duplicates Z: 6 3.663 1.612 0.302 0.339 0.800 0.400 CA 1.163 6 residues pruned to eliminate duplicates Z: 23 18.636 1.948 0.509 0.593 0.909 0.500 CA 1.360 31 residues pruned to eliminate duplicates Z: 17 7.108 1.621 0.510 0.224 0.812 0.312 CB 1.235 8 residues pruned to eliminate duplicates Z: 18 17.185 2.002 0.254 0.783 1.000 0.824 CA 1.294 18 residues pruned to eliminate duplicates Z: 23 16.228 1.857 0.623 0.612 0.864 0.591 CB 1.195 23 residues pruned to eliminate duplicates Z: 24 19.540 1.961 0.661 0.583 0.870 0.478 CB 1.329 46 residues pruned to eliminate duplicates Z: 26 21.818 1.927 0.645 0.626 0.920 0.520 CA 1.329 26 residues pruned to eliminate duplicates Z: 52 30.455 2.017 0.621 0.588 0.863 0.569 CA 1.389 52 residues pruned to eliminate duplicates Z: 49 37.939 2.036 0.780 0.651 0.917 0.604 CA 1.432 49 residues pruned to eliminate duplicates Z: 7 6.878 1.832 0.089 0.627 1.000 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 18 19.914 1.946 0.487 0.788 0.941 0.588 CA 1.376 18 residues pruned to eliminate duplicates Z: 19 17.798 1.870 0.470 0.803 0.944 0.667 CA 1.241 19 residues pruned to eliminate duplicates Z: 21 17.729 1.871 0.545 0.682 0.850 0.650 CB 1.366 21 residues pruned to eliminate duplicates Z: 56 25.481 1.824 0.508 0.609 0.909 0.618 CA 1.239 56 residues pruned to eliminate duplicates Z: 19 14.038 1.882 0.157 0.721 0.944 0.611 CB 1.317 19 residues pruned to eliminate duplicates Z: 26 19.113 1.933 0.512 0.650 0.840 0.520 CB 1.354 26 residues pruned to eliminate duplicates Z: 23 13.374 1.838 0.442 0.643 0.773 0.364 CA 1.219 23 residues pruned to eliminate duplicates Z: 22 14.072 1.872 0.355 0.623 0.810 0.524 CA 1.332 22 residues pruned to eliminate duplicates Z: 20 20.542 1.916 0.605 0.685 0.947 0.526 CB 1.365 18 residues pruned to eliminate duplicates Z: 16 16.122 1.912 0.344 0.873 0.933 0.733 CA 1.263 16 residues pruned to eliminate duplicates Z: 20 17.858 1.874 0.640 0.695 0.842 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 22 17.873 1.897 0.595 0.654 0.810 0.476 CA 1.380 22 residues pruned to eliminate duplicates Z: 51 24.146 1.811 0.484 0.648 0.900 0.520 CB 1.230 51 residues pruned to eliminate duplicates Z: 18 23.634 1.920 0.850 0.850 1.000 0.765 CB 1.196 18 residues pruned to eliminate duplicates Z: 24 23.719 1.924 0.637 0.715 1.000 0.609 CB 1.292 24 residues pruned to eliminate duplicates Z: 25 20.391 1.903 0.661 0.684 0.875 0.542 CB 1.270 25 residues pruned to eliminate duplicates Z: 44 27.297 1.874 0.666 0.615 0.907 0.558 CB 1.318 44 residues pruned to eliminate duplicates Z: 31 22.126 1.859 0.662 0.644 0.900 0.500 CB 1.270 31 residues pruned to eliminate duplicates Z: 12 11.456 1.790 0.807 0.546 0.818 0.455 CB 1.247 12 residues pruned to eliminate duplicates Z: 26 18.891 1.834 0.479 0.676 1.000 0.800 CA 1.184 26 residues pruned to eliminate duplicates Z: 27 19.291 1.971 0.455 0.503 0.962 0.577 CA 1.368 27 residues pruned to eliminate duplicates Z: 23 15.510 1.876 0.678 0.447 0.909 0.455 CB 1.220 23 residues pruned to eliminate duplicates Z: 55 27.053 1.870 0.476 0.585 0.926 0.519 CB 1.328 55 residues pruned to eliminate duplicates Z: 25 20.277 1.953 0.487 0.567 0.958 0.542 CA 1.393 25 residues pruned to eliminate duplicates Z: 35 19.577 1.888 0.490 0.561 0.853 0.618 CA 1.318 35 residues pruned to eliminate duplicates Z: 57 23.531 1.788 0.455 0.543 0.875 0.536 CA 1.325 57 residues pruned to eliminate duplicates Z: 50 31.719 1.917 0.643 0.658 0.918 0.531 CB 1.353 50 residues pruned to eliminate duplicates Z: 54 29.525 1.883 0.620 0.600 0.962 0.509 CB 1.256 54 residues pruned to eliminate duplicates Z: 47 25.437 1.865 0.614 0.556 0.913 0.522 CA 1.293 47 residues pruned to eliminate duplicates Z: 49 27.996 1.907 0.521 0.609 0.938 0.625 CA 1.340 49 residues pruned to eliminate duplicates Z: 58 32.502 1.912 0.604 0.616 0.965 0.614 CB 1.304 58 residues pruned to eliminate duplicates Z: 18 15.444 1.878 0.415 0.708 0.941 0.529 CA 1.240 18 residues pruned to eliminate duplicates Z: 33 22.256 1.862 0.553 0.565 0.938 0.625 CA 1.363 33 residues pruned to eliminate duplicates Z: 35 18.724 1.818 0.504 0.541 0.882 0.618 CB 1.279 35 residues pruned to eliminate duplicates Z: 42 25.565 1.904 0.532 0.616 0.951 0.707 CA 1.289 42 residues pruned to eliminate duplicates Z: 23 17.551 1.808 0.441 0.674 1.000 0.727 CB 1.223 23 residues pruned to eliminate duplicates Z: 52 20.897 1.819 0.356 0.599 0.863 0.549 CA 1.251 52 residues pruned to eliminate duplicates Z: 47 30.678 1.939 0.545 0.616 1.000 0.652 CA 1.353 48 residues pruned to eliminate duplicates Z: 16 18.150 1.847 0.567 0.872 0.933 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 44 25.882 1.894 0.549 0.598 0.930 0.628 CA 1.317 44 residues pruned to eliminate duplicates Z: 10 7.045 1.760 0.025 0.667 0.889 0.556 CB 1.255 10 residues pruned to eliminate duplicates Z: 54 25.623 1.848 0.496 0.559 0.943 0.642 CB 1.274 50 residues pruned to eliminate duplicates Z: 9 6.063 1.700 0.084 0.841 0.875 0.125 CA 0.992 9 residues pruned to eliminate duplicates Z: 48 27.928 1.876 0.419 0.617 0.979 0.660 CA 1.400 48 residues pruned to eliminate duplicates Z: 37 20.420 1.848 0.510 0.541 0.917 0.694 CB 1.278 37 residues pruned to eliminate duplicates Z: 48 20.868 1.826 0.442 0.521 0.915 0.638 CB 1.237 48 residues pruned to eliminate duplicates Z: 63 34.459 1.912 0.580 0.649 0.952 0.661 CB 1.326 63 residues pruned to eliminate duplicates Z: 43 23.209 1.892 0.477 0.577 0.905 0.643 CB 1.316 43 residues pruned to eliminate duplicates Z: 30 22.252 1.867 0.584 0.715 0.931 0.793 CA 1.236 30 residues pruned to eliminate duplicates Z: 11 14.970 2.041 0.627 0.733 0.900 0.800 CA 1.284 11 residues pruned to eliminate duplicates Z: 12 15.734 1.988 0.640 0.625 0.909 0.727 CA 1.423 12 residues pruned to eliminate duplicates Z: 13 10.637 1.849 0.489 0.555 0.917 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 11.663 1.948 0.485 0.549 0.917 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 26 16.648 1.838 0.602 0.620 0.800 0.480 CB 1.262 26 residues pruned to eliminate duplicates Z: 13 15.327 1.896 0.640 0.570 1.000 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 28 21.529 1.855 0.554 0.701 0.963 0.519 CB 1.243 28 residues pruned to eliminate duplicates Z: 12 12.193 1.839 0.550 0.657 0.909 0.636 CA 1.226 12 residues pruned to eliminate duplicates Z: 26 15.025 1.700 0.665 0.587 0.880 0.600 CA 1.110 34 residues pruned to eliminate duplicates Z: 9 12.732 1.871 0.376 0.913 1.000 0.875 CB 1.237 9 residues pruned to eliminate duplicates Z: 13 11.830 1.736 0.717 0.704 0.917 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 10 10.677 1.743 0.320 0.711 1.000 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 12 10.044 1.756 0.553 0.614 0.909 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 16 10.925 1.643 0.714 0.525 0.933 0.467 CB 1.048 16 residues pruned to eliminate duplicates Z: 12 7.621 1.560 0.257 0.670 0.909 0.636 CB 1.101 12 residues pruned to eliminate duplicates Z: 17 11.606 1.630 0.894 0.612 0.812 0.688 CB 1.040 17 residues pruned to eliminate duplicates Z: 17 10.988 1.699 0.597 0.567 0.938 0.562 CB 1.012 17 residues pruned to eliminate duplicates Z: 15 20.798 2.072 0.814 0.856 0.929 0.571 CB 1.175 15 residues pruned to eliminate duplicates Z: 36 38.375 2.128 0.796 0.819 0.943 0.600 CB 1.365 55 residues pruned to eliminate duplicates Z: 38 30.280 2.049 0.716 0.678 0.919 0.514 CB 1.308 38 residues pruned to eliminate duplicates Z: 15 21.570 2.032 1.080 0.922 1.000 0.214 CB 0.959 15 residues pruned to eliminate duplicates Z: 14 21.702 2.085 0.845 0.861 0.923 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 15 20.122 2.016 0.920 0.858 1.000 0.429 CB 1.023 15 residues pruned to eliminate duplicates Z: 38 30.429 2.048 0.642 0.716 0.919 0.541 CB 1.331 38 residues pruned to eliminate duplicates Z: 40 33.110 2.035 0.705 0.764 0.949 0.538 CB 1.274 40 residues pruned to eliminate duplicates Z: 22 34.926 2.167 0.622 0.836 1.000 0.714 CB 1.623 22 residues pruned to eliminate duplicates Z: 36 33.860 2.016 0.733 0.767 0.971 0.514 CB 1.331 36 residues pruned to eliminate duplicates Z: 24 28.757 2.035 0.781 0.742 0.957 0.609 CA 1.393 24 residues pruned to eliminate duplicates Z: 23 29.998 2.096 0.666 0.775 1.000 0.636 CB 1.437 23 residues pruned to eliminate duplicates Z: 33 27.998 2.092 0.540 0.755 0.906 0.625 CB 1.351 33 residues pruned to eliminate duplicates Z: 37 38.126 2.087 0.829 0.826 0.972 0.694 CB 1.292 37 residues pruned to eliminate duplicates Z: 24 26.945 2.071 0.556 0.715 0.957 0.565 CA 1.500 24 residues pruned to eliminate duplicates Z: 24 28.495 2.054 0.733 0.714 0.913 0.609 CB 1.506 24 residues pruned to eliminate duplicates Z: 32 30.417 2.105 0.728 0.730 0.903 0.613 CB 1.351 32 residues pruned to eliminate duplicates Z: 37 32.754 2.036 0.781 0.743 0.889 0.583 CB 1.362 37 residues pruned to eliminate duplicates Z: 23 30.862 2.090 0.788 0.770 0.955 0.318 CB 1.452 23 residues pruned to eliminate duplicates Z: 20 30.298 2.162 0.792 0.823 0.947 0.368 CB 1.431 20 residues pruned to eliminate duplicates Z: 20 36.624 2.184 0.875 0.874 0.947 0.579 CB 1.576 20 residues pruned to eliminate duplicates Z: 39 30.002 1.992 0.816 0.785 0.895 0.421 CB 1.170 39 residues pruned to eliminate duplicates Z: 24 31.316 2.041 0.885 0.752 0.957 0.609 CB 1.417 24 residues pruned to eliminate duplicates Z: 21 38.954 2.205 0.911 0.812 0.950 0.650 CB 1.658 21 residues pruned to eliminate duplicates Z: 30 34.183 2.056 0.871 0.725 0.931 0.586 CB 1.447 30 residues pruned to eliminate duplicates Z: 23 32.522 2.101 0.850 0.744 0.909 0.591 CA 1.577 23 residues pruned to eliminate duplicates Z: 22 29.436 2.170 0.713 0.751 0.905 0.667 CB 1.527 22 residues pruned to eliminate duplicates Z: 14 8.566 1.793 0.444 0.326 0.769 0.308 CA 1.443 14 residues pruned to eliminate duplicates Z: 28 24.763 2.020 0.652 0.646 0.889 0.519 CB 1.402 28 residues pruned to eliminate duplicates Z: 37 28.340 2.013 0.679 0.657 0.889 0.583 CB 1.359 37 residues pruned to eliminate duplicates Z: 24 29.785 2.082 0.701 0.727 0.957 0.565 CB 1.495 24 residues pruned to eliminate duplicates Z: 25 32.821 1.956 0.916 0.747 1.000 0.500 CB 1.433 25 residues pruned to eliminate duplicates Z: 13 21.951 2.098 0.879 0.860 0.917 0.917 CB 1.290 13 residues pruned to eliminate duplicates Z: 13 19.729 2.073 0.388 0.908 1.000 0.917 CB 1.406 13 residues pruned to eliminate duplicates Z: 16 22.986 2.014 0.716 0.893 1.000 0.867 CB 1.233 16 residues pruned to eliminate duplicates Z: 41 28.071 1.918 0.590 0.736 0.975 0.650 CB 1.208 60 residues pruned to eliminate duplicates Z: 6 10.409 1.638 1.564 0.458 1.000 1.000 CA 1.157 Z: 6 4.609 1.648 1.258 0.270 0.800 0.800 CB 0.899 Z: 6 6.668 1.987 0.431 0.425 1.000 0.400 CB 1.133 Z: 6 4.199 1.372 0.619 0.377 1.000 0.400 C 0.963 5 residues pruned to eliminate duplicates Z: 7 5.347 1.474 0.672 0.567 0.833 0.333 CB 0.996 Z: 6 3.341 1.937 0.029 0.291 0.800 0.600 CA 1.186 Z: 6 4.901 1.957 0.342 0.139 1.000 0.600 CA 1.306 Z: 8 11.622 1.892 0.652 0.413 1.000 0.714 CA 1.539 4 residues pruned to eliminate duplicates Z: 6 11.537 2.002 0.680 0.483 1.000 0.600 CB 1.561 6 residues pruned to eliminate duplicates Z: 15 8.967 1.962 0.213 0.335 0.929 0.429 CA 1.299 15 residues pruned to eliminate duplicates Z: 43 16.319 1.952 0.438 0.382 0.810 0.452 CB 1.256 73 residues pruned to eliminate duplicates Z: 21 10.174 1.746 0.506 0.297 0.950 0.400 CB 1.143 Z: 7 8.725 1.754 0.452 0.549 1.000 0.333 CA 1.334 7 residues pruned to eliminate duplicates Z: 41 17.734 1.934 0.466 0.428 0.875 0.575 CB 1.218 34 residues pruned to eliminate duplicates Z: 6 3.362 1.389 0.706 0.739 0.800 0.400 CA 0.640 6 residues pruned to eliminate duplicates Z: 24 8.440 1.724 0.290 0.341 0.826 0.304 CB 1.139 24 residues pruned to eliminate duplicates Z: 17 12.198 1.768 0.294 0.417 1.000 0.438 CA 1.454 18 residues pruned to eliminate duplicates Z: 6 2.172 1.393 0.795 0.315 1.000 0.400 CA 0.477 Z: 6 5.709 1.541 0.743 0.628 0.800 0.600 CA 1.053 Z: 11 6.685 1.637 -0.073 0.694 1.000 0.800 CB 1.168 9 residues pruned to eliminate duplicates Z: 19 11.342 1.599 0.080 0.764 1.000 0.778 CA 1.225 16 residues pruned to eliminate duplicates Z: 8 5.484 1.564 0.285 0.725 0.857 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 6.511 1.739 0.084 0.784 1.000 1.000 CB 1.017 8 residues pruned to eliminate duplicates Z: 15 8.700 1.589 0.164 0.601 1.000 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 18 13.059 1.634 0.183 0.728 1.000 0.824 CB 1.334 18 residues pruned to eliminate duplicates Z: 11 10.129 1.674 0.198 0.789 1.000 0.800 CB 1.238 11 residues pruned to eliminate duplicates Z: 13 6.397 1.563 0.262 0.559 0.917 0.583 CB 0.964 13 residues pruned to eliminate duplicates Z: 17 13.405 1.589 0.425 0.732 1.000 0.375 CB 1.202 17 residues pruned to eliminate duplicates Z: 17 13.575 1.565 0.694 0.698 0.938 0.438 CB 1.140 21 residues pruned to eliminate duplicates Z: 16 13.584 1.617 0.450 0.894 1.000 0.467 CB 1.074 16 residues pruned to eliminate duplicates Z: 20 10.819 1.538 0.466 0.620 0.947 0.579 CB 1.038 20 residues pruned to eliminate duplicates Z: 9 7.104 1.514 0.380 0.756 0.875 0.625 CA 1.094 9 residues pruned to eliminate duplicates Z: 9 3.727 1.292 0.453 0.496 0.750 0.375 N 0.940 9 residues pruned to eliminate duplicates Z: 15 12.065 1.588 0.503 0.845 0.929 0.357 CB 1.082 15 residues pruned to eliminate duplicates Z: 19 12.264 1.589 0.345 0.748 1.000 0.556 CB 1.083 16 residues pruned to eliminate duplicates Z: 15 14.235 1.644 0.519 0.880 1.000 0.429 CB 1.104 15 residues pruned to eliminate duplicates Z: 37 13.954 1.607 0.437 0.559 0.944 0.583 CB 1.007 35 residues pruned to eliminate duplicates Z: 17 20.164 2.070 0.290 0.876 1.000 0.750 CB 1.371 Z: 17 30.161 2.133 1.004 0.858 0.938 0.625 CB 1.386 23 residues pruned to eliminate duplicates Z: 17 23.378 2.082 0.581 0.872 1.000 0.812 CB 1.294 17 residues pruned to eliminate duplicates Z: 15 26.582 2.284 0.713 0.898 1.000 0.786 CB 1.299 15 residues pruned to eliminate duplicates Z: 27 20.347 2.062 0.888 0.547 0.808 0.423 CB 1.212 23 residues pruned to eliminate duplicates Z: 17 34.379 2.033 1.391 0.900 1.000 0.625 CB 1.263 21 residues pruned to eliminate duplicates Z: 15 30.306 2.253 1.124 0.898 1.000 0.286 CB 1.211 15 residues pruned to eliminate duplicates Z: 27 21.026 2.008 0.916 0.518 0.846 0.346 CB 1.245 27 residues pruned to eliminate duplicates Z: 26 21.387 2.081 0.692 0.561 0.880 0.320 CB 1.301 17 residues pruned to eliminate duplicates Z: 13 26.186 2.316 1.045 0.919 0.917 0.833 CB 1.227 13 residues pruned to eliminate duplicates Z: 26 27.271 2.063 0.971 0.571 0.920 0.520 CB 1.361 26 residues pruned to eliminate duplicates Z: 15 34.035 2.227 1.239 0.930 0.929 0.357 CB 1.374 15 residues pruned to eliminate duplicates Z: 43 40.742 2.114 1.049 0.648 0.905 0.357 CB 1.397 69 residues pruned to eliminate duplicates Z: 27 20.517 2.056 0.822 0.502 0.846 0.385 CB 1.267 Z: 20 21.934 1.992 1.158 0.766 0.842 0.263 CB 1.098 20 residues pruned to eliminate duplicates Z: 26 22.212 2.080 0.782 0.537 0.840 0.320 CB 1.375 26 residues pruned to eliminate duplicates Z: 7 7.047 1.829 0.555 0.344 1.000 0.667 CA 1.198 7 residues pruned to eliminate duplicates Z: 27 22.011 2.037 0.680 0.550 0.846 0.538 CB 1.420 28 residues pruned to eliminate duplicates Z: 7 4.818 1.683 0.227 0.305 0.833 0.167 N 1.420 7 residues pruned to eliminate duplicates Z: 11 8.518 1.793 0.447 0.256 0.900 0.500 O 1.527 11 residues pruned to eliminate duplicates 453 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 11 D: 6 E: 8 F: 7 G: 8 H: 12 I: 55 J: 25 K: 17 L: 68 M: 39 N: 37 O: 30 P: 26 Q: 87 CC for partial structure against native data = 32.47 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.442, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.762 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.50 - 3.56 - 3.10 - 2.81 - 2.61 - 2.46 - 2.33 - 2.23 - 2.14 - 2.05 0.723 0.745 0.719 0.706 0.673 0.680 0.662 0.589 0.579 0.577 0.885 0.896 0.889 0.875 0.845 0.850 0.861 0.879 0.814 0.788 N 4557 4560 4606 4652 4500 4412 4744 4459 4546 4421 Estimated mean FOM = 0.666 Pseudo-free CC = 69.19 % Best trace (cycle 2 with CC 33.33%) was saved as ./2afb-2.0-parrot-noncs/2afb-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.0 - Setup, data input and phasing 20.2 - FFTs and peak-searches 25.2 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1690.2 - Tripeptide search 7346.9 - Chain tracing 0.0 - NCS analysis 46.5 - B-value refinement for trace 0.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:48:28 Total time: 9132.30 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 152.99 Used memory is bytes: 28467120