null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.ins Phases from ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.phi Native data from ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.hkl Listing output to ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.lst Phases output to ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.phs Poly-Ala trace output to ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 36493 Reflections read from file ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.phi 36493 Reflections read from file ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.hkl 36493 Unique data, highest resolution = 2.597 Angstroms Anisotropic scaling: intensities multiplied by 0.000034h^2 -0.000037k^2 +0.000128l^2 +0.000000kl +0.000000hl +0.000000hk 89 Reflections with d > 2.797 and 0 in range 2.797 > d > 2.597 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 36 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.726 = 0.300, Contrast = 0.407, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2443 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 774 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.636 1.714 0.740 0.558 0.941 0.706 N 1.440 B: 18 14.332 1.736 0.604 0.504 0.882 0.647 CB 1.409 C: 16 15.639 1.767 0.686 0.539 0.933 0.800 CB 1.397 17 residues pruned to eliminate duplicates D: 15 12.882 1.597 0.875 0.565 0.929 0.643 CB 1.163 E: 14 11.155 1.769 0.525 0.569 0.846 0.769 CB 1.268 F: 13 16.999 1.708 1.154 0.647 0.833 0.750 CB 1.395 G: 15 8.169 1.742 0.682 0.389 0.857 0.429 CB 0.978 H: 14 19.556 1.818 0.975 0.748 0.846 0.769 CB 1.431 I: 19 13.118 1.747 0.700 0.604 0.833 0.722 CB 1.131 J: 12 8.415 1.715 1.161 0.347 0.818 0.545 CB 0.987 K: 13 17.648 1.783 0.712 0.874 1.000 0.833 CB 1.214 6 residues pruned to eliminate duplicates L: 10 14.972 1.812 1.176 0.672 0.889 0.667 N 1.215 M: 12 8.261 1.741 0.568 0.426 0.818 0.636 CB 1.204 N: 10 7.257 1.655 0.575 0.459 0.889 0.556 CB 1.089 O: 15 12.734 1.795 0.618 0.493 0.929 0.643 CB 1.270 P: 23 16.861 1.758 0.403 0.612 0.955 0.591 CB 1.372 16 residues pruned to eliminate duplicates Q: 12 18.365 1.838 0.805 0.732 1.000 0.909 CB 1.355 14 residues pruned to eliminate duplicates R: 19 12.221 1.765 0.498 0.549 0.889 0.667 CB 1.168 S: 9 10.443 1.584 1.020 0.490 0.875 0.625 CB 1.332 T: 20 14.842 1.653 0.803 0.588 0.895 0.526 N 1.173 19 residues pruned to eliminate duplicates U: 14 12.109 1.652 0.829 0.527 0.846 0.538 N 1.279 V: 12 6.829 1.651 0.904 0.465 0.818 0.545 CB 0.829 W: 27 12.168 1.666 0.952 0.502 0.808 0.538 CB 0.907 X: 12 18.998 1.873 1.151 0.584 1.000 0.909 CB 1.311 9 residues pruned to eliminate duplicates Y: 10 5.511 1.521 0.600 0.457 0.778 0.667 CB 1.014 Z: 9 5.715 1.628 0.651 0.341 0.625 0.250 N 1.431 Z: 13 9.664 1.723 0.781 0.576 0.917 0.667 CB 0.922 Z: 16 12.001 1.669 0.858 0.467 0.867 0.667 CB 1.193 Z: 11 16.563 1.848 0.885 0.671 0.900 0.800 CB 1.427 11 residues pruned to eliminate duplicates Z: 15 17.056 1.879 0.756 0.492 0.929 0.786 CB 1.500 15 residues pruned to eliminate duplicates Z: 16 8.969 1.741 0.847 0.282 0.733 0.533 CB 1.256 16 residues pruned to eliminate duplicates Z: 11 9.915 1.824 0.364 0.565 0.900 0.400 CB 1.315 Z: 14 17.375 1.876 0.693 0.580 0.923 0.692 CB 1.522 14 residues pruned to eliminate duplicates Z: 10 9.552 1.571 0.809 0.653 0.889 0.667 CB 1.093 Z: 10 11.630 1.715 1.203 0.674 0.778 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 11 10.418 1.740 0.860 0.582 0.700 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 11.304 1.716 1.018 0.519 0.846 0.769 CB 1.049 Z: 25 16.462 1.639 0.693 0.661 0.917 0.875 CB 1.139 16 residues pruned to eliminate duplicates Z: 8 4.822 1.754 0.371 0.390 0.857 0.571 CB 0.993 Z: 13 18.351 1.765 0.870 0.906 1.000 0.917 CB 1.142 13 residues pruned to eliminate duplicates Z: 16 12.045 1.564 0.672 0.577 1.000 0.467 CB 1.105 Z: 9 5.957 1.704 0.775 0.429 0.750 0.500 CB 1.000 Z: 10 7.043 1.726 0.369 0.356 0.778 0.778 CB 1.492 8 residues pruned to eliminate duplicates Z: 27 9.887 1.540 0.306 0.535 0.923 0.577 CB 1.009 Z: 14 14.983 1.810 0.914 0.319 1.000 0.538 CB 1.464 13 residues pruned to eliminate duplicates Z: 11 10.669 1.576 0.784 0.602 1.000 0.800 CB 1.088 12 residues pruned to eliminate duplicates Z: 17 10.702 1.783 0.745 0.455 0.812 0.562 CB 1.108 13 residues pruned to eliminate duplicates Z: 23 15.200 1.736 0.862 0.601 0.909 0.591 CB 1.002 23 residues pruned to eliminate duplicates Z: 25 15.725 1.595 0.676 0.658 0.917 0.625 CB 1.132 Z: 16 13.068 1.779 0.444 0.609 1.000 0.933 CB 1.184 27 residues pruned to eliminate duplicates Z: 21 12.416 1.781 0.920 0.386 0.800 0.600 CB 1.146 17 residues pruned to eliminate duplicates Z: 24 13.006 1.654 0.559 0.568 0.913 0.609 CB 1.079 Z: 10 6.758 1.652 0.494 0.384 0.778 0.556 CB 1.327 13 residues pruned to eliminate duplicates Z: 15 9.127 1.556 0.819 0.437 0.786 0.571 CB 1.171 Z: 10 11.639 1.793 0.831 0.526 0.889 0.556 CB 1.295 Z: 11 20.715 1.819 1.234 0.694 0.900 0.800 N 1.500 13 residues pruned to eliminate duplicates Z: 33 19.060 1.740 0.680 0.519 0.938 0.562 CB 1.207 28 residues pruned to eliminate duplicates Z: 15 12.851 1.710 0.724 0.542 0.857 0.714 CB 1.304 Z: 14 16.117 1.819 0.791 0.549 0.923 0.615 CB 1.418 Z: 21 21.530 1.708 0.658 0.857 0.950 0.700 CB 1.318 Z: 17 9.994 1.592 0.477 0.404 0.875 0.562 N 1.343 Z: 10 5.418 1.540 0.504 0.469 0.778 0.556 CB 1.035 Z: 13 19.826 1.795 1.048 0.751 0.917 0.750 CB 1.358 12 residues pruned to eliminate duplicates Z: 15 14.880 1.701 0.995 0.547 0.857 0.714 CB 1.306 15 residues pruned to eliminate duplicates Z: 12 15.782 1.815 0.688 0.593 1.000 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 12 15.777 1.649 0.891 0.671 1.000 0.727 N 1.303 Z: 16 11.817 1.779 0.629 0.509 0.867 0.667 CB 1.204 16 residues pruned to eliminate duplicates Z: 15 16.535 1.799 0.741 0.600 0.929 0.786 CB 1.381 16 residues pruned to eliminate duplicates Z: 8 18.830 1.835 1.042 0.695 1.000 0.714 N 1.589 10 residues pruned to eliminate duplicates Z: 9 3.622 1.538 0.747 0.255 0.625 0.500 N 1.010 Z: 10 4.362 1.717 0.330 0.480 0.889 0.444 CB 0.731 10 residues pruned to eliminate duplicates Z: 26 12.996 1.650 0.851 0.441 0.880 0.520 CB 1.028 26 residues pruned to eliminate duplicates Z: 6 8.608 1.757 0.848 0.608 0.800 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 9 9.766 1.674 0.877 0.603 0.875 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 12 10.032 1.565 0.523 0.897 0.909 0.818 CB 0.999 Z: 12 19.105 1.732 0.967 0.616 1.000 0.727 CB 1.514 11 residues pruned to eliminate duplicates Z: 36 24.508 1.718 0.803 0.651 0.971 0.714 CB 1.197 25 residues pruned to eliminate duplicates Z: 19 19.329 1.691 0.860 0.668 0.889 0.611 CB 1.396 15 residues pruned to eliminate duplicates Z: 9 7.880 1.707 0.508 0.339 0.875 0.625 CB 1.474 Z: 25 9.203 1.588 0.544 0.305 0.708 0.292 CB 1.343 25 residues pruned to eliminate duplicates Z: 15 10.101 1.640 0.582 0.772 0.714 0.500 CB 1.145 15 residues pruned to eliminate duplicates Z: 10 12.157 1.692 0.709 0.686 1.000 0.889 CB 1.182 Z: 21 14.987 1.720 0.745 0.626 0.900 0.700 CB 1.102 22 residues pruned to eliminate duplicates Z: 7 14.208 1.724 0.837 0.731 1.000 0.833 N 1.488 9 residues pruned to eliminate duplicates Z: 13 12.490 1.788 0.861 0.606 0.750 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 9 2.465 1.519 0.710 0.209 0.500 0.375 CB 0.947 9 residues pruned to eliminate duplicates Z: 7 7.637 1.716 1.032 0.390 0.833 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 11 6.027 1.694 0.156 0.405 0.800 0.500 N 1.345 Z: 13 16.120 1.740 0.754 0.879 1.000 0.833 CB 1.105 13 residues pruned to eliminate duplicates Z: 11 13.574 1.884 0.721 0.506 0.900 0.800 CB 1.463 6 residues pruned to eliminate duplicates Z: 12 11.419 1.673 0.729 0.485 0.818 0.364 CB 1.477 9 residues pruned to eliminate duplicates Z: 17 12.418 1.783 0.490 0.644 0.875 0.812 CB 1.167 19 residues pruned to eliminate duplicates Z: 20 11.967 1.635 0.583 0.462 0.842 0.474 CB 1.310 11 residues pruned to eliminate duplicates Z: 13 14.893 1.671 0.891 0.536 1.000 0.500 CB 1.313 13 residues pruned to eliminate duplicates Z: 10 9.093 1.637 0.681 0.474 0.889 0.778 CB 1.273 Z: 26 12.502 1.655 0.512 0.574 0.960 0.640 CB 0.969 14 residues pruned to eliminate duplicates Z: 18 14.974 1.763 0.638 0.562 0.882 0.647 CB 1.342 15 residues pruned to eliminate duplicates Z: 11 17.018 1.707 0.961 0.716 1.000 0.700 N 1.323 12 residues pruned to eliminate duplicates Z: 14 14.943 1.470 0.782 0.860 1.000 0.692 CB 1.164 14 residues pruned to eliminate duplicates Z: 15 11.075 1.511 0.432 0.909 1.000 0.786 CB 0.971 5 residues pruned to eliminate duplicates Z: 16 12.569 1.833 0.602 0.509 0.800 0.600 CB 1.369 16 residues pruned to eliminate duplicates Z: 8 9.320 1.652 0.936 0.910 1.000 1.000 CB 0.781 Z: 17 13.344 1.659 0.902 0.476 0.938 0.562 CB 1.155 10 residues pruned to eliminate duplicates Z: 18 7.438 1.564 0.909 0.433 0.706 0.706 CB 0.918 9 residues pruned to eliminate duplicates Z: 10 14.007 1.654 0.610 0.876 1.000 0.778 CB 1.274 Z: 13 22.216 1.765 1.007 0.920 1.000 1.000 CB 1.274 13 residues pruned to eliminate duplicates Z: 10 2.935 1.559 -0.005 0.241 0.778 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 7 11.457 1.663 0.627 0.740 1.000 0.833 CA 1.394 6 residues pruned to eliminate duplicates Z: 22 12.379 1.536 0.549 0.546 0.952 0.667 CB 1.140 11 residues pruned to eliminate duplicates Z: 7 9.903 1.658 1.461 0.703 0.833 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 12 5.183 1.581 0.181 0.386 0.818 0.455 N 1.155 Z: 20 17.575 1.691 0.945 0.548 0.895 0.684 CB 1.307 32 residues pruned to eliminate duplicates Z: 8 10.473 1.670 0.718 0.693 0.857 0.857 O 1.350 Z: 14 14.463 1.590 0.778 0.924 1.000 0.846 CB 0.997 13 residues pruned to eliminate duplicates Z: 14 11.928 1.706 0.690 0.493 1.000 0.385 CB 1.156 13 residues pruned to eliminate duplicates Z: 14 10.637 1.669 0.607 0.587 0.846 0.615 N 1.196 14 residues pruned to eliminate duplicates Z: 17 15.350 1.781 0.829 0.479 0.812 0.500 CB 1.481 17 residues pruned to eliminate duplicates Z: 25 14.642 1.752 0.659 0.496 0.875 0.583 CB 1.180 23 residues pruned to eliminate duplicates Z: 13 11.513 1.669 0.512 0.754 1.000 0.750 CB 1.050 23 residues pruned to eliminate duplicates Z: 28 15.461 1.722 0.521 0.515 0.852 0.481 CB 1.313 40 residues pruned to eliminate duplicates Z: 6 2.083 1.649 0.350 0.290 0.600 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 13 12.479 1.593 0.807 0.637 0.917 0.583 CB 1.201 13 residues pruned to eliminate duplicates Z: 16 13.634 1.758 0.521 0.702 0.867 0.533 CB 1.263 16 residues pruned to eliminate duplicates Z: 12 17.231 1.746 0.938 0.662 1.000 0.909 CB 1.321 15 residues pruned to eliminate duplicates Z: 11 15.062 1.663 0.532 0.876 1.000 1.000 CB 1.359 6 residues pruned to eliminate duplicates Z: 9 11.783 1.662 0.625 0.666 0.875 0.750 N 1.512 8 residues pruned to eliminate duplicates Z: 11 12.755 1.573 0.850 0.900 0.800 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 42 18.796 1.706 0.581 0.600 0.878 0.683 CB 1.127 44 residues pruned to eliminate duplicates Z: 21 16.045 1.624 0.541 0.832 0.900 0.700 CB 1.196 13 residues pruned to eliminate duplicates Z: 15 11.465 1.734 0.356 0.729 0.929 0.500 CB 1.142 15 residues pruned to eliminate duplicates Z: 11 12.838 1.770 0.769 0.567 1.000 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 37 19.295 1.719 0.736 0.517 0.917 0.639 CB 1.156 27 residues pruned to eliminate duplicates Z: 22 18.628 1.562 0.768 0.833 0.952 0.714 CB 1.159 26 residues pruned to eliminate duplicates Z: 15 17.105 1.673 0.671 0.845 1.000 0.857 CB 1.216 15 residues pruned to eliminate duplicates Z: 17 19.436 1.777 0.892 0.686 1.000 0.812 CB 1.219 13 residues pruned to eliminate duplicates Z: 12 7.199 1.698 0.180 0.578 0.909 0.818 CB 1.106 Z: 12 8.671 1.520 0.958 0.572 0.727 0.636 N 1.127 11 residues pruned to eliminate duplicates Z: 7 6.172 1.585 0.682 0.521 0.667 0.667 N 1.389 4 residues pruned to eliminate duplicates Z: 10 14.436 1.775 0.736 0.661 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 13 13.798 1.626 0.752 0.772 1.000 0.500 CB 1.099 13 residues pruned to eliminate duplicates Z: 14 4.025 1.501 0.243 0.274 0.769 0.308 CB 1.005 Z: 12 9.029 1.551 0.659 0.563 0.909 0.636 N 1.095 12 residues pruned to eliminate duplicates Z: 10 7.770 1.759 0.887 0.422 0.778 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 11 4.197 1.699 0.275 0.279 0.600 0.500 N 1.312 Z: 15 11.272 1.665 0.822 0.544 0.786 0.571 N 1.210 9 residues pruned to eliminate duplicates Z: 10 5.151 1.622 0.324 0.499 0.889 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 13 10.933 1.574 0.670 0.851 0.917 0.667 CB 0.970 11 residues pruned to eliminate duplicates Z: 7 5.958 1.560 0.875 0.517 0.833 0.667 CB 0.981 Z: 32 18.910 1.697 0.791 0.433 0.871 0.581 CB 1.375 35 residues pruned to eliminate duplicates Z: 10 13.599 1.640 0.538 0.815 1.000 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 6 4.027 1.473 0.335 0.443 0.800 0.600 CB 1.214 Z: 25 13.608 1.820 0.567 0.421 0.875 0.458 CB 1.208 16 residues pruned to eliminate duplicates Z: 12 15.581 1.626 0.910 0.706 0.909 0.545 N 1.379 Z: 23 24.476 1.702 0.846 0.855 0.955 0.727 CB 1.284 22 residues pruned to eliminate duplicates Z: 11 15.701 1.709 0.616 0.898 1.000 1.000 CB 1.286 11 residues pruned to eliminate duplicates Z: 14 6.919 1.610 0.824 0.378 0.846 0.462 CB 0.880 Z: 6 5.201 1.573 0.532 0.456 0.800 0.600 CB 1.262 Z: 6 4.077 1.516 -0.083 0.559 1.000 0.600 O 1.239 Z: 9 2.855 1.414 0.651 0.334 0.625 0.625 CB 0.830 Z: 14 4.841 1.627 0.518 0.450 0.692 0.615 CB 0.827 Z: 29 15.922 1.669 0.817 0.486 0.893 0.536 CB 1.127 8 residues pruned to eliminate duplicates Z: 51 20.564 1.673 0.803 0.445 0.840 0.580 CB 1.215 53 residues pruned to eliminate duplicates Z: 6 6.448 1.614 0.412 0.758 0.800 0.400 N 1.257 8 residues pruned to eliminate duplicates Z: 18 10.017 1.674 0.726 0.489 0.824 0.471 CB 1.033 18 residues pruned to eliminate duplicates Z: 13 14.102 1.721 0.794 0.592 0.917 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 6 4.692 1.536 0.647 0.438 0.800 0.200 CB 1.106 Z: 16 9.467 1.628 0.542 0.433 0.800 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 11 11.111 1.669 0.598 0.674 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 22 12.086 1.689 0.590 0.714 0.952 0.667 CB 0.849 13 residues pruned to eliminate duplicates Z: 22 13.143 1.652 0.619 0.575 0.857 0.762 CB 1.163 22 residues pruned to eliminate duplicates Z: 15 21.861 1.839 0.861 0.657 1.000 0.786 CB 1.476 19 residues pruned to eliminate duplicates Z: 10 13.585 1.720 0.689 0.674 1.000 0.778 CB 1.328 Z: 11 9.453 1.883 0.411 0.398 0.900 0.600 CB 1.393 13 residues pruned to eliminate duplicates Z: 11 14.040 1.592 1.018 0.856 0.900 0.600 CB 1.132 11 residues pruned to eliminate duplicates Z: 9 11.316 1.728 0.502 0.835 1.000 0.875 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 13.317 1.578 0.906 0.904 1.000 0.818 CB 0.951 12 residues pruned to eliminate duplicates Z: 18 16.001 1.554 0.769 0.917 1.000 0.941 CB 0.997 18 residues pruned to eliminate duplicates Z: 40 22.944 1.764 0.903 0.639 0.846 0.692 CB 1.136 68 residues pruned to eliminate duplicates Z: 36 18.982 1.733 0.649 0.522 0.971 0.771 CB 1.131 36 residues pruned to eliminate duplicates Z: 11 6.280 1.692 0.198 0.519 0.900 0.700 CB 1.068 Z: 10 11.965 1.729 0.798 0.780 0.889 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 9 10.133 1.697 0.586 0.908 1.000 1.000 CB 0.945 9 residues pruned to eliminate duplicates Z: 6 5.640 1.638 0.411 0.575 0.800 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 4.865 1.708 -0.125 0.780 1.000 1.000 CB 1.039 Z: 8 11.088 1.848 0.350 0.612 1.000 0.714 CB 1.510 8 residues pruned to eliminate duplicates Z: 24 10.754 1.673 0.629 0.510 0.826 0.565 CB 0.986 36 residues pruned to eliminate duplicates Z: 9 8.834 1.498 0.499 0.835 1.000 0.625 CB 1.042 Z: 21 13.442 1.615 0.309 0.847 0.950 0.800 CB 1.111 Z: 16 9.937 1.645 0.589 0.567 0.800 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 6 2.209 1.419 0.311 0.415 0.600 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 11 10.612 1.641 0.988 0.519 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 13 8.595 1.767 0.753 0.322 0.667 0.500 CB 1.462 13 residues pruned to eliminate duplicates Z: 9 7.252 1.583 0.744 0.408 0.750 0.625 O 1.363 9 residues pruned to eliminate duplicates Z: 21 16.291 1.536 0.788 0.878 0.950 0.550 CB 1.014 Z: 15 8.393 1.594 0.478 0.770 0.929 0.786 CB 0.808 Z: 12 7.733 1.517 0.230 0.766 0.818 0.818 CB 1.206 12 residues pruned to eliminate duplicates Z: 8 3.200 1.730 -0.216 0.826 1.000 0.857 CB 0.673 Z: 9 8.507 1.712 0.575 0.582 0.750 0.750 CB 1.375 9 residues pruned to eliminate duplicates Z: 9 6.402 1.614 0.614 0.322 0.875 0.375 CB 1.208 9 residues pruned to eliminate duplicates Z: 12 15.335 1.592 0.648 0.897 1.000 0.727 CB 1.262 10 residues pruned to eliminate duplicates Z: 12 15.048 1.795 0.753 0.619 1.000 0.545 CB 1.288 11 residues pruned to eliminate duplicates Z: 32 15.431 1.753 0.656 0.439 0.903 0.516 CB 1.125 34 residues pruned to eliminate duplicates Z: 21 9.777 1.647 0.456 0.442 0.900 0.450 CB 1.076 13 residues pruned to eliminate duplicates Z: 22 20.223 1.678 0.472 0.876 1.000 0.571 CB 1.298 22 residues pruned to eliminate duplicates Z: 13 7.074 1.581 0.494 0.460 0.917 0.750 CB 0.982 14 residues pruned to eliminate duplicates Z: 15 12.242 1.627 0.631 0.567 1.000 0.857 CB 1.156 15 residues pruned to eliminate duplicates Z: 11 5.849 1.549 0.655 0.821 0.700 0.400 CB 0.780 12 residues pruned to eliminate duplicates Z: 44 23.143 1.674 0.755 0.569 0.930 0.605 CB 1.208 41 residues pruned to eliminate duplicates Z: 39 23.702 1.692 0.866 0.598 0.947 0.632 CB 1.170 39 residues pruned to eliminate duplicates Z: 18 10.439 1.743 0.504 0.426 0.882 0.588 CB 1.182 25 residues pruned to eliminate duplicates Z: 46 18.349 1.643 0.603 0.509 0.933 0.667 CB 1.102 56 residues pruned to eliminate duplicates Z: 6 5.897 1.652 0.513 0.801 1.000 0.800 CB 0.811 Z: 12 12.777 1.526 0.658 0.850 0.909 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 19 13.051 1.703 0.886 0.558 0.833 0.389 CB 1.087 19 residues pruned to eliminate duplicates Z: 15 15.112 1.611 0.985 0.624 0.857 0.714 CB 1.311 Z: 11 15.495 1.693 0.934 0.753 0.900 0.800 CB 1.327 11 residues pruned to eliminate duplicates Z: 12 16.191 1.798 0.766 0.675 0.909 0.545 CB 1.439 12 residues pruned to eliminate duplicates Z: 12 11.312 1.551 0.819 0.836 0.818 0.545 N 1.106 12 residues pruned to eliminate duplicates Z: 11 6.086 1.605 -0.060 0.743 1.000 0.800 CB 1.027 11 residues pruned to eliminate duplicates Z: 6 3.830 1.528 0.458 0.494 0.800 0.600 CB 0.967 Z: 17 13.814 1.800 0.792 0.463 0.750 0.562 CB 1.481 15 residues pruned to eliminate duplicates Z: 14 13.122 1.525 0.794 0.920 0.923 0.769 CB 1.016 14 residues pruned to eliminate duplicates Z: 34 19.703 1.595 0.908 0.581 0.848 0.515 CB 1.229 28 residues pruned to eliminate duplicates Z: 12 10.768 1.557 0.677 0.914 1.000 0.818 CB 0.880 9 residues pruned to eliminate duplicates Z: 8 8.303 1.608 0.681 0.623 0.857 0.714 CA 1.207 Z: 16 8.715 1.691 0.390 0.434 0.800 0.467 CB 1.281 15 residues pruned to eliminate duplicates Z: 41 18.198 1.672 0.577 0.542 0.850 0.600 CB 1.232 41 residues pruned to eliminate duplicates Z: 20 11.627 1.683 0.447 0.503 0.947 0.526 CB 1.152 19 residues pruned to eliminate duplicates Z: 9 7.822 1.611 0.676 0.827 0.750 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 6 2.883 1.395 0.312 0.432 0.800 0.600 CB 0.945 Z: 7 4.789 1.439 0.426 0.523 0.833 0.833 CB 1.117 6 residues pruned to eliminate duplicates Z: 25 11.224 1.478 0.475 0.543 0.958 0.583 CB 1.052 22 residues pruned to eliminate duplicates Z: 17 12.498 1.636 0.684 0.637 0.875 0.500 CB 1.140 17 residues pruned to eliminate duplicates Z: 22 17.226 1.688 0.849 0.636 0.857 0.667 CB 1.237 23 residues pruned to eliminate duplicates Z: 11 10.732 1.496 0.695 0.774 0.900 0.800 CB 1.168 11 residues pruned to eliminate duplicates Z: 7 2.244 1.510 0.160 0.372 0.667 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 8.740 1.661 0.413 0.675 1.000 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 10 2.856 1.470 0.246 0.250 0.667 0.556 CB 1.040 Z: 17 7.787 1.665 0.468 0.334 0.812 0.500 CB 1.176 17 residues pruned to eliminate duplicates Z: 35 14.737 1.582 0.744 0.596 0.912 0.618 CB 0.916 52 residues pruned to eliminate duplicates Z: 35 13.436 1.657 0.506 0.535 0.912 0.794 CB 0.978 38 residues pruned to eliminate duplicates Z: 12 8.750 1.647 0.719 0.562 1.000 0.636 CB 0.877 12 residues pruned to eliminate duplicates Z: 19 16.306 1.686 0.818 0.495 1.000 0.833 CB 1.260 19 residues pruned to eliminate duplicates Z: 20 13.028 1.512 0.546 0.821 0.842 0.579 CB 1.149 27 residues pruned to eliminate duplicates Z: 7 2.280 1.468 0.864 0.379 0.500 0.333 CB 0.774 7 residues pruned to eliminate duplicates Z: 12 13.188 1.615 0.840 0.710 0.909 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 13.208 1.652 0.751 0.892 1.000 0.778 CB 1.094 10 residues pruned to eliminate duplicates Z: 14 12.906 1.731 0.756 0.589 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 11 10.938 1.556 0.466 0.798 1.000 0.700 CB 1.168 11 residues pruned to eliminate duplicates Z: 16 15.197 1.751 0.662 0.584 0.933 0.800 CB 1.333 15 residues pruned to eliminate duplicates Z: 23 16.637 1.687 0.618 0.677 0.955 0.727 CB 1.157 23 residues pruned to eliminate duplicates Z: 6 3.569 1.691 0.339 0.853 0.600 0.600 CB 0.869 Z: 11 15.904 1.626 0.994 0.857 1.000 0.800 CB 1.143 11 residues pruned to eliminate duplicates Z: 19 11.865 1.618 0.570 0.829 0.889 0.722 CB 0.931 19 residues pruned to eliminate duplicates Z: 33 11.985 1.725 0.752 0.393 0.750 0.469 CB 1.046 63 residues pruned to eliminate duplicates Z: 20 11.411 1.753 0.471 0.547 0.895 0.632 CB 1.083 20 residues pruned to eliminate duplicates Z: 8 3.841 1.441 0.879 0.336 0.571 0.429 C 1.122 Z: 17 11.173 1.606 0.900 0.446 0.938 0.438 CB 1.032 17 residues pruned to eliminate duplicates Z: 10 4.597 1.502 0.144 0.440 1.000 0.667 CB 0.949 Z: 15 15.582 1.587 0.811 0.799 1.000 0.786 CB 1.116 15 residues pruned to eliminate duplicates Z: 9 3.850 1.347 0.670 0.272 0.750 0.375 N 1.045 Z: 16 11.820 1.575 0.635 0.807 0.933 0.467 CB 0.972 16 residues pruned to eliminate duplicates Z: 12 17.260 1.685 0.827 0.771 1.000 0.818 CB 1.330 11 residues pruned to eliminate duplicates Z: 8 5.358 1.589 0.375 0.453 0.857 0.571 CB 1.134 7 residues pruned to eliminate duplicates Z: 29 14.350 1.645 0.622 0.540 0.929 0.500 CB 1.052 29 residues pruned to eliminate duplicates Z: 13 15.379 1.698 0.680 0.899 1.000 0.917 CB 1.112 13 residues pruned to eliminate duplicates Z: 13 5.898 1.530 0.130 0.692 0.917 0.667 CB 0.902 Z: 7 3.259 1.322 0.097 0.457 1.000 0.500 CB 0.959 Z: 8 13.904 1.716 0.931 0.827 0.857 0.857 CB 1.394 5 residues pruned to eliminate duplicates Z: 11 12.216 1.596 0.386 0.858 1.000 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 15 11.260 1.756 0.613 0.397 1.000 0.643 CB 1.185 15 residues pruned to eliminate duplicates Z: 20 15.959 1.769 1.049 0.447 0.895 0.684 CB 1.192 19 residues pruned to eliminate duplicates Z: 6 3.749 1.511 -0.097 0.482 1.000 1.000 CB 1.252 Z: 20 13.463 1.618 0.479 0.892 1.000 0.789 CB 0.928 15 residues pruned to eliminate duplicates Z: 11 11.365 1.857 0.489 0.708 0.900 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 3.430 1.462 0.728 0.499 0.800 0.400 CB 0.760 Z: 11 11.037 1.543 0.689 0.865 0.800 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 18 11.624 1.726 0.579 0.414 0.882 0.647 CB 1.282 25 residues pruned to eliminate duplicates Z: 8 9.255 1.574 0.518 0.901 1.000 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 5.221 1.601 0.292 0.514 0.833 0.333 O 1.219 Z: 12 15.826 1.706 0.977 0.684 1.000 0.818 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 2.367 1.407 0.134 0.450 0.625 0.625 N 0.882 Z: 14 17.418 1.774 1.086 0.599 0.923 0.769 N 1.287 13 residues pruned to eliminate duplicates Z: 12 11.217 1.614 0.876 0.554 0.909 0.545 CB 1.165 12 residues pruned to eliminate duplicates Z: 18 12.993 1.458 0.737 0.868 0.882 0.765 CB 1.030 18 residues pruned to eliminate duplicates Z: 19 10.071 1.743 0.423 0.363 0.944 0.722 CB 1.174 19 residues pruned to eliminate duplicates Z: 26 19.556 1.788 0.855 0.606 0.920 0.720 CB 1.159 27 residues pruned to eliminate duplicates Z: 8 3.212 1.402 0.045 0.584 0.857 0.571 CB 0.892 Z: 6 3.168 1.679 0.155 0.413 0.800 0.600 CB 1.000 Z: 6 4.798 1.562 0.530 0.300 0.800 0.600 CA 1.403 6 residues pruned to eliminate duplicates Z: 14 6.248 1.766 0.623 0.264 0.769 0.462 CB 1.029 14 residues pruned to eliminate duplicates Z: 7 2.384 1.301 0.475 0.330 0.667 0.667 CB 0.917 6 1.809 1.360 0.664 0.251 0.600 0.200 CB 0.794 ? Z: 23 13.322 1.550 0.579 0.823 0.955 0.636 CB 0.919 23 residues pruned to eliminate duplicates Z: 13 5.916 1.670 0.799 0.487 0.917 0.833 CB 0.629 13 residues pruned to eliminate duplicates Z: 8 4.815 1.675 0.672 0.345 0.857 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 18 11.591 1.542 0.428 0.841 0.882 0.706 CB 1.079 18 residues pruned to eliminate duplicates Z: 23 16.045 1.745 0.480 0.543 1.000 0.727 CB 1.270 23 residues pruned to eliminate duplicates Z: 6 2.313 1.123 0.242 0.709 0.800 0.600 O 0.766 Z: 16 10.002 1.760 0.441 0.448 0.867 0.600 CB 1.239 12 residues pruned to eliminate duplicates Z: 20 11.439 1.560 0.486 0.587 0.947 0.842 CB 1.100 Z: 17 5.428 1.648 0.837 0.280 0.688 0.438 CB 0.836 10 residues pruned to eliminate duplicates Z: 22 15.278 1.639 0.525 0.813 0.905 0.476 CB 1.122 21 residues pruned to eliminate duplicates Z: 20 8.439 1.649 0.757 0.448 0.789 0.632 CB 0.893 20 residues pruned to eliminate duplicates Z: 7 2.651 1.468 0.312 0.324 0.667 0.500 CB 1.022 Z: 8 2.930 1.227 0.423 0.359 0.714 0.286 C 1.033 Z: 9 4.622 1.512 0.863 0.868 1.000 0.875 CB 0.424 6 residues pruned to eliminate duplicates Z: 23 12.909 1.733 0.359 0.462 0.955 0.636 CB 1.273 23 residues pruned to eliminate duplicates Z: 18 10.379 1.648 0.690 0.441 0.824 0.529 CB 1.167 18 residues pruned to eliminate duplicates Z: 21 19.142 1.705 0.501 0.834 1.000 0.850 CB 1.254 21 residues pruned to eliminate duplicates Z: 7 3.662 1.297 0.691 0.795 0.833 0.833 CB 0.631 8 residues pruned to eliminate duplicates Z: 11 8.667 1.481 0.611 0.766 0.900 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 12 11.724 1.566 0.633 0.854 1.000 0.909 CB 1.021 Z: 6 3.964 1.153 0.527 0.629 1.000 0.800 O 0.892 Z: 6 2.738 1.347 0.379 0.452 0.800 0.400 CB 0.866 6 residues pruned to eliminate duplicates Z: 6 2.524 1.481 0.357 0.323 0.600 0.400 N 1.137 Z: 7 2.094 1.564 0.346 0.246 0.667 0.500 CB 0.817 6 residues pruned to eliminate duplicates Z: 6 5.456 1.728 0.298 0.474 1.000 0.600 CB 1.118 Z: 10 11.627 1.599 0.656 0.844 1.000 0.778 CB 1.089 10 residues pruned to eliminate duplicates Z: 15 8.832 1.761 0.752 0.361 0.786 0.571 CB 1.131 20 residues pruned to eliminate duplicates 6 1.364 1.335 0.461 0.400 0.400 0.400 O 0.869 ? Z: 7 8.018 1.638 1.023 0.618 0.667 0.667 CB 1.326 7 residues pruned to eliminate duplicates Z: 7 3.895 1.407 0.647 0.397 0.667 0.500 O 1.147 Z: 9 10.912 1.531 0.936 0.879 1.000 0.500 CB 0.943 Z: 10 11.889 1.652 0.865 0.606 0.889 0.778 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 11.061 1.515 0.665 0.895 1.000 0.778 CB 1.048 10 residues pruned to eliminate duplicates Z: 10 6.482 1.462 0.375 0.537 0.889 0.444 CB 1.166 Z: 12 12.911 1.604 1.084 0.657 0.727 0.545 N 1.384 13 residues pruned to eliminate duplicates Z: 21 15.182 1.611 0.658 0.792 0.900 0.400 CB 1.093 21 residues pruned to eliminate duplicates Z: 14 12.796 1.680 0.705 0.861 0.923 0.692 CB 0.986 15 residues pruned to eliminate duplicates Z: 6 2.155 1.376 0.430 0.294 1.000 0.200 CB 0.617 Z: 29 14.245 1.690 0.540 0.424 0.893 0.607 CB 1.253 Z: 12 6.355 1.609 0.930 0.904 1.000 0.727 CB 0.440 Z: 12 9.042 1.566 0.309 0.746 1.000 0.545 CB 1.068 18 residues pruned to eliminate duplicates Z: 10 9.574 1.671 0.660 0.855 0.889 0.667 CB 0.955 17 residues pruned to eliminate duplicates Z: 17 5.583 1.434 0.739 0.381 0.688 0.312 CB 0.924 17 residues pruned to eliminate duplicates Z: 13 16.253 1.748 0.944 0.848 0.917 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 11 7.773 1.526 0.496 0.824 0.900 0.700 CB 0.904 9 residues pruned to eliminate duplicates Z: 16 11.950 1.787 0.588 0.454 0.933 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 10 4.056 1.368 0.264 0.434 0.889 0.333 N 0.942 9 residues pruned to eliminate duplicates Z: 6 3.674 1.626 0.213 0.489 0.600 0.600 N 1.404 6 residues pruned to eliminate duplicates Z: 11 12.461 1.786 0.653 0.654 0.900 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 6.580 1.649 0.452 0.397 0.875 0.750 CB 1.238 9 residues pruned to eliminate duplicates Z: 41 16.140 1.630 0.561 0.550 0.850 0.400 CB 1.123 41 residues pruned to eliminate duplicates Z: 15 7.885 1.593 0.612 0.377 0.786 0.429 N 1.192 15 residues pruned to eliminate duplicates Z: 9 4.406 1.469 0.681 0.386 0.750 0.625 N 0.949 Z: 10 9.286 1.541 0.678 0.820 0.778 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 20 17.390 1.660 0.773 0.878 0.947 0.421 CB 1.038 20 residues pruned to eliminate duplicates Z: 14 6.711 1.796 0.919 0.287 0.692 0.538 CB 0.992 14 residues pruned to eliminate duplicates Z: 20 13.209 1.634 0.528 0.789 0.842 0.579 CB 1.119 20 residues pruned to eliminate duplicates Z: 11 6.143 1.611 0.473 0.574 0.700 0.300 CB 1.088 Z: 11 9.489 1.476 0.742 0.862 0.900 0.500 N 0.952 11 residues pruned to eliminate duplicates Z: 11 18.162 1.717 1.014 0.782 1.000 0.800 CB 1.295 17 residues pruned to eliminate duplicates Z: 13 15.390 1.728 0.833 0.685 0.917 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 6.150 1.351 0.621 0.402 0.909 0.636 N 1.033 Z: 33 19.043 1.648 0.807 0.507 0.906 0.562 CB 1.238 33 residues pruned to eliminate duplicates Z: 21 14.792 1.627 0.489 0.836 0.950 0.650 CB 1.076 21 residues pruned to eliminate duplicates Z: 15 11.781 1.736 0.598 0.546 0.929 0.643 N 1.169 15 residues pruned to eliminate duplicates Z: 10 2.929 1.435 0.711 0.361 0.556 0.444 CB 0.832 9 residues pruned to eliminate duplicates Z: 7 3.012 1.315 0.062 0.403 0.833 0.500 O 1.171 Z: 7 9.752 1.736 0.910 0.693 0.833 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 27 13.783 1.666 0.660 0.460 0.885 0.692 CB 1.151 27 residues pruned to eliminate duplicates Z: 16 12.946 1.776 0.618 0.462 0.933 0.667 CB 1.295 16 residues pruned to eliminate duplicates Z: 7 5.360 1.481 0.440 0.709 0.833 0.833 CB 1.019 7 residues pruned to eliminate duplicates Z: 22 15.661 1.577 0.683 0.886 0.952 0.810 CB 0.976 22 residues pruned to eliminate duplicates Z: 9 7.501 1.429 0.681 0.790 0.875 0.625 CB 0.978 9 residues pruned to eliminate duplicates Z: 6 3.540 1.608 0.818 0.736 0.800 0.800 CB 0.548 Z: 22 12.028 1.668 0.533 0.523 0.905 0.714 CB 1.109 22 residues pruned to eliminate duplicates Z: 12 12.293 1.581 0.336 0.892 1.000 0.909 O 1.261 12 residues pruned to eliminate duplicates Z: 6 3.280 1.500 0.577 0.448 0.600 0.400 CB 1.090 Z: 16 5.808 1.669 0.165 0.418 0.800 0.533 CB 1.051 9 residues pruned to eliminate duplicates Z: 8 6.061 1.568 0.604 0.789 0.857 0.571 CB 0.824 8 residues pruned to eliminate duplicates Z: 15 12.928 1.683 0.873 0.588 0.857 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 6 5.795 1.574 0.824 0.479 0.800 0.600 CA 1.153 6 residues pruned to eliminate duplicates 6 1.300 1.579 -0.007 0.271 0.800 0.200 CB 0.602 ? Z: 7 3.504 1.387 0.332 0.293 0.833 0.667 N 1.173 6 residues pruned to eliminate duplicates Z: 20 11.016 1.706 0.509 0.513 0.947 0.737 CB 1.023 20 residues pruned to eliminate duplicates 6 1.440 1.266 -0.010 0.647 0.600 0.600 CB 0.747 ? Z: 11 8.099 1.553 0.557 0.846 1.000 0.800 CB 0.787 10 residues pruned to eliminate duplicates Z: 12 8.554 1.549 0.535 0.807 0.818 0.818 CB 1.014 12 residues pruned to eliminate duplicates Z: 9 10.284 1.522 0.752 0.825 1.000 0.500 CB 1.029 6 residues pruned to eliminate duplicates Z: 10 8.905 1.631 0.476 0.777 0.889 0.667 CB 1.086 10 residues pruned to eliminate duplicates Z: 6 3.193 1.707 -0.073 0.595 1.000 0.400 CB 0.824 Z: 9 12.373 1.635 0.824 0.690 0.875 0.875 CB 1.408 8 residues pruned to eliminate duplicates Z: 17 11.240 1.667 0.678 0.460 0.938 0.812 CB 1.116 17 residues pruned to eliminate duplicates Z: 6 8.823 1.573 0.825 0.522 1.000 0.600 N 1.345 Z: 6 4.026 1.541 0.398 0.433 0.800 0.400 N 1.120 Z: 10 18.008 1.696 1.094 0.815 1.000 0.889 CB 1.285 10 residues pruned to eliminate duplicates Z: 9 6.857 1.780 0.441 0.379 1.000 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 21 10.382 1.462 0.363 0.789 0.950 0.750 CB 0.951 21 residues pruned to eliminate duplicates Z: 11 9.712 1.548 0.532 0.883 0.800 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 10 6.453 1.543 0.199 0.494 0.889 0.556 CB 1.316 7 residues pruned to eliminate duplicates Z: 22 12.866 1.527 0.448 0.841 0.905 0.667 CB 1.046 22 residues pruned to eliminate duplicates Z: 13 4.206 1.436 0.489 0.285 0.833 0.250 CB 0.869 13 residues pruned to eliminate duplicates Z: 14 12.969 1.585 0.620 0.900 1.000 0.769 CB 1.001 14 residues pruned to eliminate duplicates Z: 28 17.736 1.715 0.672 0.586 0.926 0.556 CB 1.184 28 residues pruned to eliminate duplicates Z: 14 12.954 1.549 0.833 0.825 1.000 0.615 CB 0.955 14 residues pruned to eliminate duplicates Z: 8 7.932 1.582 0.560 0.531 1.000 0.429 CB 1.178 8 residues pruned to eliminate duplicates Z: 8 3.357 1.366 0.188 0.403 0.857 0.571 CB 1.010 Z: 9 5.731 1.628 0.554 0.490 0.875 0.750 CB 0.925 9 residues pruned to eliminate duplicates Z: 6 4.258 1.390 0.450 0.624 0.800 0.600 N 1.051 Z: 6 6.525 1.453 0.707 0.713 0.800 0.400 O 1.212 6 residues pruned to eliminate duplicates Z: 13 3.107 1.325 0.123 0.253 0.833 0.667 CB 0.961 Z: 11 8.423 1.656 0.463 0.822 0.900 0.600 CB 0.924 11 residues pruned to eliminate duplicates Z: 23 15.102 1.571 0.393 0.860 1.000 0.818 CB 1.082 23 residues pruned to eliminate duplicates Z: 17 11.833 1.660 0.685 0.415 0.875 0.562 CB 1.321 16 residues pruned to eliminate duplicates Z: 7 5.582 1.643 0.552 0.812 1.000 0.667 CB 0.681 7 residues pruned to eliminate duplicates Z: 11 5.974 1.618 0.680 0.606 0.800 0.700 CB 0.786 Z: 7 7.279 1.645 0.627 0.546 0.833 0.667 CB 1.274 Z: 9 5.755 1.531 0.445 0.405 0.750 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 12 9.762 1.612 0.776 0.592 0.818 0.636 CB 1.151 Z: 7 3.242 1.386 0.375 0.382 0.833 0.500 CB 0.945 Z: 14 16.763 1.613 0.895 0.915 1.000 0.846 CB 1.075 14 residues pruned to eliminate duplicates Z: 21 16.540 1.593 0.740 0.855 1.000 0.550 CB 0.985 21 residues pruned to eliminate duplicates Z: 19 7.381 1.597 0.691 0.307 0.722 0.444 CB 1.105 18 residues pruned to eliminate duplicates Z: 18 9.568 1.590 0.423 0.608 0.824 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 7 4.190 1.415 0.817 0.644 0.833 0.667 CB 0.698 Z: 6 3.130 1.673 -0.207 0.474 1.000 0.800 CB 1.084 Z: 8 11.796 1.674 1.100 0.721 1.000 0.857 CB 1.039 8 residues pruned to eliminate duplicates Z: 17 13.149 1.582 0.769 0.612 0.875 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 13 11.303 1.676 0.796 0.606 0.833 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 23 16.031 1.623 0.681 0.621 0.909 0.727 CB 1.230 23 residues pruned to eliminate duplicates Z: 7 3.892 1.591 0.177 0.503 0.833 0.500 CB 1.015 Z: 14 17.931 1.789 0.763 0.570 1.000 0.615 CB 1.475 14 residues pruned to eliminate duplicates Z: 20 15.195 1.740 0.660 0.517 0.947 0.632 CB 1.252 20 residues pruned to eliminate duplicates Z: 11 8.554 1.516 0.538 0.589 0.900 0.600 N 1.183 11 residues pruned to eliminate duplicates Z: 8 2.093 1.387 0.710 0.207 0.857 0.571 CB 0.550 Z: 14 8.854 1.632 0.522 0.548 0.923 0.692 CB 1.021 14 residues pruned to eliminate duplicates Z: 9 19.729 1.719 1.051 0.861 1.000 0.875 N 1.454 8 residues pruned to eliminate duplicates Z: 8 7.020 1.620 0.647 0.891 1.000 0.857 CB 0.715 8 residues pruned to eliminate duplicates Z: 6 8.220 1.648 0.784 0.781 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 2.953 1.506 0.375 0.531 0.833 0.667 CB 0.678 7 residues pruned to eliminate duplicates Z: 6 4.054 1.490 0.334 0.378 0.800 0.600 N 1.299 6 1.711 1.202 0.583 0.256 0.600 0.400 CB 0.886 ? Z: 13 11.497 1.518 0.591 0.879 0.917 0.750 CB 1.087 Z: 18 8.068 1.668 0.481 0.369 0.824 0.471 CB 1.107 18 residues pruned to eliminate duplicates Z: 12 10.451 1.704 0.500 0.531 1.000 0.818 CB 1.196 6 residues pruned to eliminate duplicates Z: 11 6.436 1.387 0.663 0.760 0.900 0.500 CB 0.778 Z: 10 2.399 1.391 0.493 0.162 0.556 0.333 N 1.046 Z: 8 3.495 1.625 0.550 0.217 0.571 0.571 CB 1.280 4 residues pruned to eliminate duplicates Z: 8 4.005 1.534 0.402 0.847 0.857 0.571 CB 0.609 7 residues pruned to eliminate duplicates Z: 11 3.794 1.247 0.345 0.321 0.800 0.400 CB 1.090 11 residues pruned to eliminate duplicates Z: 11 8.034 1.777 0.183 0.517 0.900 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 12 6.606 1.510 0.847 0.378 0.818 0.727 CB 0.994 Z: 12 15.134 1.591 1.054 0.911 1.000 0.909 CB 0.989 12 residues pruned to eliminate duplicates Z: 12 9.149 1.570 0.649 0.893 0.909 0.636 CB 0.841 12 residues pruned to eliminate duplicates Z: 8 2.239 1.666 0.566 0.840 1.000 1.000 CB 0.242 Z: 34 12.824 1.608 0.603 0.505 0.879 0.545 CB 0.980 34 residues pruned to eliminate duplicates Z: 31 20.903 1.694 0.926 0.611 0.967 0.833 CB 1.089 25 residues pruned to eliminate duplicates Z: 10 8.970 1.646 0.878 0.910 1.000 0.444 CB 0.686 10 residues pruned to eliminate duplicates Z: 8 4.501 1.565 0.378 0.428 0.714 0.429 N 1.191 Z: 7 4.072 1.365 0.577 0.794 0.833 0.833 CB 0.717 Z: 10 8.849 1.592 0.485 0.831 0.889 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 12 8.157 1.366 0.469 0.845 0.909 0.818 CB 1.002 11 residues pruned to eliminate duplicates Z: 19 5.921 1.463 0.595 0.343 0.889 0.500 CB 0.798 Z: 6 5.075 1.577 0.498 0.376 0.800 0.800 O 1.370 4 residues pruned to eliminate duplicates Z: 6 3.422 1.508 0.272 0.430 1.000 0.800 CB 0.858 Z: 15 13.023 1.670 0.749 0.569 0.857 0.643 CB 1.301 15 residues pruned to eliminate duplicates Z: 13 5.592 1.404 0.429 0.621 0.750 0.667 CB 0.956 Z: 16 12.104 1.688 0.781 0.522 0.867 0.667 CB 1.174 16 residues pruned to eliminate duplicates Z: 7 3.696 1.505 0.850 0.387 0.667 0.333 CB 0.917 Z: 15 11.173 1.509 0.648 0.845 0.929 0.714 CB 0.962 15 residues pruned to eliminate duplicates Z: 21 15.006 1.594 0.429 0.853 0.950 0.800 CB 1.147 21 residues pruned to eliminate duplicates Z: 13 14.682 1.552 0.848 0.892 1.000 0.833 CB 1.062 13 residues pruned to eliminate duplicates Z: 13 13.571 1.727 0.600 0.588 0.917 0.667 N 1.422 11 residues pruned to eliminate duplicates Z: 25 11.856 1.636 0.574 0.509 0.917 0.542 CB 1.016 25 residues pruned to eliminate duplicates Z: 15 8.999 1.663 0.464 0.415 1.000 0.357 CB 1.080 15 residues pruned to eliminate duplicates Z: 6 9.528 1.589 0.608 0.735 1.000 0.600 CA 1.350 Z: 31 14.873 1.707 0.536 0.490 0.900 0.667 CB 1.162 31 residues pruned to eliminate duplicates Z: 11 5.080 1.466 0.685 0.327 0.800 0.400 CB 0.983 Z: 6 7.075 1.560 0.439 0.593 1.000 0.600 N 1.290 Z: 10 9.211 1.512 0.830 0.653 1.000 0.667 CB 0.963 10 residues pruned to eliminate duplicates 6 0.875 0.924 0.336 0.699 0.600 0.400 CB 0.441 ? Z: 7 3.666 1.567 0.614 0.363 0.667 0.333 CB 1.028 7 residues pruned to eliminate duplicates Z: 6 3.839 1.475 0.026 0.664 0.800 0.400 O 1.218 797 residues left after pruning, divided into chains as follows: A: 9 B: 23 C: 7 D: 33 E: 53 F: 6 G: 13 H: 34 I: 40 J: 7 K: 16 L: 10 M: 13 N: 46 O: 13 P: 71 Q: 35 R: 17 S: 35 T: 8 U: 47 V: 19 W: 6 X: 24 Y: 6 Z: 20 Z: 22 Z: 42 Z: 33 Z: 9 Z: 6 Z: 10 Z: 11 Z: 14 Z: 12 Z: 13 Z: 14 CC for partial structure against native data = 37.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2625 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 745 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 24.491 1.875 0.957 0.737 1.000 0.714 CB 1.443 B: 19 10.349 1.672 0.570 0.363 0.833 0.611 CB 1.292 C: 6 2.118 1.718 0.491 0.296 0.800 0.600 CB 0.581 D: 24 15.977 1.780 0.482 0.603 0.913 0.609 CB 1.254 E: 21 12.403 1.673 0.566 0.528 0.850 0.650 CB 1.212 F: 7 10.612 1.859 0.694 0.843 1.000 0.833 CB 1.024 G: 14 9.818 1.877 0.533 0.526 0.923 0.692 CB 1.000 H: 9 9.451 1.825 0.672 0.648 0.750 0.750 CB 1.272 I: 16 10.351 1.773 0.528 0.478 0.933 0.933 CB 1.081 J: 19 17.044 1.863 0.692 0.573 0.833 0.500 N 1.426 19 residues pruned to eliminate duplicates K: 21 19.717 1.828 0.731 0.624 0.900 0.600 CB 1.378 21 residues pruned to eliminate duplicates L: 10 16.783 1.728 1.046 0.840 1.000 0.889 CB 1.181 M: 10 15.256 1.657 1.122 0.730 0.889 0.778 CB 1.323 N: 14 18.872 1.904 0.688 0.900 1.000 1.000 CB 1.164 O: 15 8.145 1.725 0.470 0.385 0.857 0.571 CB 1.131 P: 8 6.858 1.743 0.629 0.480 0.857 0.571 CB 1.087 8 residues pruned to eliminate duplicates Q: 6 2.441 1.598 0.394 0.298 0.600 0.400 CB 1.023 R: 9 14.280 1.855 1.105 0.646 0.750 0.750 CB 1.503 10 residues pruned to eliminate duplicates S: 10 14.865 1.761 0.543 0.913 1.000 0.889 CB 1.291 T: 25 26.184 1.838 0.827 0.702 0.958 0.667 CB 1.381 29 residues pruned to eliminate duplicates U: 10 17.397 1.705 0.771 0.900 1.000 0.667 CB 1.373 10 residues pruned to eliminate duplicates V: 20 13.398 1.645 0.714 0.472 0.842 0.526 CB 1.332 20 residues pruned to eliminate duplicates W: 13 21.432 1.910 0.950 0.840 0.917 0.833 CB 1.353 13 residues pruned to eliminate duplicates X: 13 9.957 1.807 0.358 0.491 0.833 0.667 CB 1.418 13 residues pruned to eliminate duplicates Y: 11 8.595 1.792 0.420 0.762 0.800 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 15 9.604 1.744 0.366 0.533 0.929 0.714 CB 1.123 Z: 10 10.029 1.650 0.712 0.570 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 14 14.109 1.727 0.778 0.662 0.923 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 15 20.107 1.858 0.794 0.715 1.000 0.643 N 1.327 15 residues pruned to eliminate duplicates Z: 22 10.838 1.694 0.462 0.521 0.857 0.667 CB 1.091 Z: 10 6.291 1.652 0.360 0.427 0.778 0.556 N 1.294 Z: 14 9.712 1.750 0.301 0.562 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 21 13.891 1.725 0.691 0.500 0.800 0.550 CB 1.331 22 residues pruned to eliminate duplicates Z: 16 11.045 1.792 0.594 0.600 0.867 0.667 CB 1.048 Z: 18 9.885 1.709 0.675 0.438 0.706 0.529 CB 1.265 18 residues pruned to eliminate duplicates Z: 14 18.948 1.842 0.998 0.620 0.846 0.769 CB 1.507 14 residues pruned to eliminate duplicates Z: 9 10.749 1.705 0.642 0.562 1.000 0.500 CB 1.279 Z: 15 15.918 1.821 0.774 0.578 0.857 0.643 N 1.426 Z: 12 13.457 1.872 0.578 0.675 1.000 0.727 CB 1.169 Z: 10 11.360 1.823 0.972 0.488 0.667 0.556 CB 1.600 Z: 15 12.040 1.884 0.387 0.568 1.000 0.857 CB 1.153 Z: 13 14.551 1.779 0.765 0.699 0.917 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 10 5.113 1.653 0.282 0.405 0.667 0.556 N 1.333 Z: 13 19.505 1.882 0.670 0.879 1.000 0.750 CB 1.299 13 residues pruned to eliminate duplicates Z: 11 10.725 1.753 0.509 0.519 0.900 0.600 CB 1.398 Z: 14 14.639 1.814 0.639 0.783 0.846 0.692 CB 1.258 14 residues pruned to eliminate duplicates Z: 6 3.626 1.552 0.012 0.459 0.800 0.800 O 1.346 Z: 34 12.916 1.774 0.522 0.463 0.818 0.606 CB 1.057 Z: 11 10.078 1.828 0.670 0.549 0.800 0.500 CB 1.244 Z: 6 6.808 1.925 0.232 0.521 0.800 0.200 CB 1.571 5 residues pruned to eliminate duplicates Z: 9 16.845 1.762 0.647 0.888 1.000 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 8 11.136 1.815 0.574 0.827 1.000 0.714 CB 1.111 8 residues pruned to eliminate duplicates Z: 9 10.645 1.676 1.124 0.903 1.000 0.625 CB 0.754 7 residues pruned to eliminate duplicates Z: 11 6.903 1.584 0.799 0.519 0.800 0.600 CB 0.940 11 residues pruned to eliminate duplicates Z: 15 11.364 1.861 0.583 0.491 0.929 0.429 CB 1.120 6 residues pruned to eliminate duplicates Z: 14 9.178 1.838 0.402 0.432 0.769 0.538 N 1.378 Z: 22 15.712 1.756 0.290 0.855 0.952 0.810 CB 1.173 13 residues pruned to eliminate duplicates Z: 16 14.329 1.887 0.498 0.655 1.000 0.800 CB 1.133 15 residues pruned to eliminate duplicates Z: 16 11.819 1.861 0.427 0.633 0.933 0.933 CB 1.086 15 residues pruned to eliminate duplicates Z: 14 8.279 1.607 0.649 0.568 0.846 0.615 CB 0.959 Z: 21 15.870 1.831 0.687 0.557 0.800 0.650 CB 1.359 14 residues pruned to eliminate duplicates Z: 17 20.700 1.769 0.741 0.867 0.938 0.688 CB 1.311 Z: 33 21.686 1.822 0.622 0.633 0.906 0.656 CB 1.263 33 residues pruned to eliminate duplicates Z: 8 3.174 1.655 0.758 0.213 0.571 0.571 N 1.011 Z: 20 12.309 1.753 0.468 0.578 0.947 0.789 CB 1.075 16 residues pruned to eliminate duplicates Z: 20 18.926 1.733 0.663 0.865 1.000 0.684 CB 1.104 17 residues pruned to eliminate duplicates Z: 7 2.792 1.841 0.184 0.798 1.000 0.667 CB 0.403 7 residues pruned to eliminate duplicates Z: 12 10.231 1.798 0.711 0.408 0.909 0.455 CB 1.216 14 residues pruned to eliminate duplicates Z: 20 15.446 1.750 0.636 0.866 0.895 0.579 CB 1.013 20 residues pruned to eliminate duplicates Z: 14 13.334 1.765 0.660 0.577 0.846 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 6 5.809 1.774 -0.057 0.848 1.000 1.000 CB 1.152 Z: 18 12.330 1.816 0.669 0.478 0.941 0.529 CB 1.072 18 residues pruned to eliminate duplicates Z: 14 13.180 1.752 0.535 0.582 0.923 0.769 CB 1.360 19 residues pruned to eliminate duplicates Z: 19 12.448 1.606 0.473 0.770 0.889 0.556 CB 1.099 Z: 15 14.172 1.832 0.696 0.519 0.929 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 9.793 1.692 0.619 0.560 0.778 0.556 CB 1.445 Z: 11 6.583 1.660 0.281 0.745 1.000 0.700 CB 0.787 11 residues pruned to eliminate duplicates Z: 9 10.982 1.866 0.778 0.388 0.875 0.750 CB 1.506 Z: 8 11.766 1.662 0.823 0.669 1.000 0.714 CB 1.256 Z: 7 11.730 1.953 0.670 0.882 1.000 1.000 CB 1.063 7 residues pruned to eliminate duplicates Z: 11 12.546 1.895 0.748 0.763 0.900 0.700 CB 1.054 15 residues pruned to eliminate duplicates Z: 18 14.069 1.626 0.576 0.852 0.882 0.824 CB 1.116 Z: 7 3.468 1.519 0.572 0.393 0.667 0.667 CB 0.996 Z: 9 7.064 1.465 0.251 0.751 1.000 0.750 CB 1.089 Z: 13 7.972 1.786 0.529 0.528 0.750 0.583 CB 1.093 Z: 18 8.008 1.684 0.634 0.308 0.765 0.412 CB 1.143 Z: 11 9.321 1.746 0.520 0.583 0.900 0.500 CB 1.140 12 residues pruned to eliminate duplicates Z: 16 6.748 1.700 0.166 0.449 0.800 0.667 CB 1.158 16 residues pruned to eliminate duplicates Z: 6 2.846 1.496 0.658 0.434 0.800 0.400 CB 0.687 6 residues pruned to eliminate duplicates Z: 15 15.676 1.743 0.699 0.602 0.929 0.643 CB 1.382 15 residues pruned to eliminate duplicates Z: 6 5.942 1.704 0.934 0.439 0.600 0.600 CB 1.431 Z: 6 3.675 1.735 0.207 0.376 0.800 0.400 CB 1.119 4 residues pruned to eliminate duplicates Z: 21 13.468 1.600 0.350 0.803 0.900 0.700 CB 1.189 10 residues pruned to eliminate duplicates Z: 21 13.689 1.711 0.573 0.528 0.900 0.550 CB 1.229 20 residues pruned to eliminate duplicates Z: 15 10.184 1.673 0.474 0.441 0.857 0.500 N 1.368 11 residues pruned to eliminate duplicates Z: 19 12.178 1.566 0.387 0.894 0.944 0.833 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 8.618 1.662 0.541 0.509 0.800 0.600 CB 1.318 Z: 14 13.429 1.838 0.512 0.694 0.846 0.692 N 1.328 14 residues pruned to eliminate duplicates Z: 16 12.353 1.850 0.439 0.633 0.933 0.933 CB 1.133 16 residues pruned to eliminate duplicates Z: 18 11.507 1.823 0.365 0.639 0.941 0.882 CB 1.047 18 residues pruned to eliminate duplicates Z: 17 11.387 1.861 0.380 0.647 0.938 0.688 CB 1.031 17 residues pruned to eliminate duplicates Z: 8 4.570 1.424 0.805 0.357 0.714 0.286 N 1.098 6 1.663 1.558 0.185 0.293 0.600 0.600 CB 0.846 ? Z: 16 9.256 1.726 0.575 0.528 0.800 0.400 CB 1.070 16 residues pruned to eliminate duplicates Z: 20 11.559 1.864 0.745 0.475 0.842 0.579 CB 0.993 21 residues pruned to eliminate duplicates Z: 13 10.302 1.495 0.722 0.848 1.000 0.917 CB 0.857 13 residues pruned to eliminate duplicates Z: 13 11.690 1.779 0.507 0.591 1.000 0.750 CB 1.154 12 residues pruned to eliminate duplicates Z: 13 6.963 1.616 0.410 0.415 0.750 0.417 CB 1.286 Z: 34 21.622 1.829 0.762 0.634 0.879 0.515 CB 1.172 34 residues pruned to eliminate duplicates Z: 10 13.640 1.711 0.538 0.855 1.000 0.889 CB 1.275 6 residues pruned to eliminate duplicates Z: 16 7.344 1.673 0.461 0.519 0.733 0.667 CB 1.038 Z: 10 4.390 1.475 0.476 0.450 0.667 0.556 CB 1.062 Z: 24 20.003 1.728 0.587 0.840 0.957 0.696 CB 1.187 23 residues pruned to eliminate duplicates Z: 13 14.463 1.869 0.610 0.741 0.917 0.833 CB 1.220 13 residues pruned to eliminate duplicates Z: 10 10.862 1.585 0.598 0.576 1.000 0.778 CB 1.329 Z: 9 5.861 1.683 0.886 0.329 0.625 0.500 N 1.259 7 residues pruned to eliminate duplicates Z: 10 14.425 1.788 0.387 0.923 1.000 0.889 CB 1.363 10 residues pruned to eliminate duplicates Z: 12 13.691 1.694 0.589 0.875 1.000 0.909 CB 1.115 12 residues pruned to eliminate duplicates Z: 12 10.396 1.666 0.868 0.818 0.909 0.727 CB 0.841 12 residues pruned to eliminate duplicates Z: 12 10.281 1.850 0.447 0.602 1.000 0.909 CB 1.050 11 residues pruned to eliminate duplicates Z: 13 17.669 1.899 0.496 0.865 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 6.544 1.599 0.455 0.826 0.833 0.583 CB 0.735 13 residues pruned to eliminate duplicates Z: 7 4.074 1.667 0.368 0.253 0.667 0.500 CB 1.452 7 residues pruned to eliminate duplicates Z: 9 11.261 1.790 0.364 0.925 1.000 1.000 CB 1.144 9 residues pruned to eliminate duplicates Z: 11 12.204 1.692 0.608 0.896 1.000 0.900 CB 1.016 11 residues pruned to eliminate duplicates Z: 7 9.337 1.878 0.952 0.763 0.833 0.833 CB 0.988 Z: 11 13.748 1.702 0.541 0.878 1.000 0.900 CB 1.203 Z: 13 10.071 1.755 0.577 0.672 0.833 0.667 CB 1.076 12 residues pruned to eliminate duplicates Z: 13 11.983 1.862 0.730 0.569 1.000 0.667 CB 1.005 13 residues pruned to eliminate duplicates Z: 19 19.493 1.835 0.707 0.628 0.944 0.722 CB 1.377 10 residues pruned to eliminate duplicates Z: 8 6.576 1.823 0.381 0.420 0.714 0.714 N 1.503 8 residues pruned to eliminate duplicates Z: 11 8.096 1.721 0.099 0.637 0.900 0.600 CB 1.322 Z: 7 7.893 1.704 0.731 0.517 0.833 0.667 O 1.289 7 residues pruned to eliminate duplicates Z: 31 17.571 1.752 0.616 0.564 0.967 0.600 CB 1.101 31 residues pruned to eliminate duplicates Z: 8 6.516 1.525 0.579 0.620 0.857 0.571 N 1.066 Z: 6 5.888 1.693 0.331 0.835 1.000 1.000 CB 0.875 Z: 28 12.705 1.655 0.447 0.607 0.852 0.519 CB 1.083 23 residues pruned to eliminate duplicates Z: 12 8.295 1.568 0.561 0.445 0.909 0.364 CB 1.190 12 residues pruned to eliminate duplicates Z: 12 13.425 1.694 0.757 0.860 1.000 0.818 CB 1.000 Z: 13 4.410 1.516 0.333 0.406 0.750 0.417 CB 0.927 Z: 14 11.387 1.841 0.485 0.534 1.000 0.538 CB 1.117 Z: 20 19.611 1.771 0.618 0.852 0.947 0.579 CB 1.226 20 residues pruned to eliminate duplicates Z: 20 11.312 1.602 0.444 0.752 0.895 0.737 CB 1.001 20 residues pruned to eliminate duplicates Z: 12 9.814 1.526 0.724 0.691 0.818 0.636 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 11.765 1.898 0.633 0.483 0.923 0.615 CB 1.160 15 residues pruned to eliminate duplicates Z: 8 10.424 1.812 0.491 0.875 1.000 1.000 CB 1.060 8 residues pruned to eliminate duplicates Z: 17 9.682 1.715 0.540 0.545 0.812 0.625 CB 1.080 17 residues pruned to eliminate duplicates Z: 9 12.486 1.812 0.571 0.719 1.000 0.750 CB 1.272 10 residues pruned to eliminate duplicates Z: 27 14.662 1.768 0.627 0.505 0.846 0.385 CB 1.176 26 residues pruned to eliminate duplicates Z: 12 11.770 1.674 0.749 0.825 0.909 0.545 CB 1.006 11 residues pruned to eliminate duplicates Z: 11 4.277 1.544 0.247 0.463 0.700 0.400 CB 1.042 11 residues pruned to eliminate duplicates Z: 8 5.099 1.711 -0.070 0.538 1.000 0.857 CB 1.166 8 residues pruned to eliminate duplicates Z: 10 3.826 1.758 0.008 0.448 0.778 0.556 CB 0.977 10 residues pruned to eliminate duplicates Z: 11 12.759 1.669 0.815 0.880 1.000 1.000 CB 0.966 12 residues pruned to eliminate duplicates Z: 6 2.383 1.430 0.052 0.608 0.800 0.800 CB 0.800 Z: 17 12.147 1.665 0.858 0.555 0.812 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 14 7.056 1.717 0.473 0.435 0.846 0.615 CB 0.978 14 residues pruned to eliminate duplicates Z: 15 11.609 1.609 0.305 0.817 0.929 0.571 CB 1.208 15 residues pruned to eliminate duplicates Z: 14 15.269 1.647 0.853 0.804 0.846 0.692 CB 1.257 14 residues pruned to eliminate duplicates Z: 14 19.842 1.852 0.726 0.853 1.000 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 3.233 1.468 0.511 0.299 0.800 0.600 CB 1.019 Z: 11 10.432 1.837 0.570 0.596 0.800 0.600 N 1.304 14 residues pruned to eliminate duplicates Z: 6 3.821 1.294 0.661 0.429 0.800 0.400 CB 1.070 Z: 14 7.611 1.746 0.531 0.397 0.923 0.615 CB 0.954 14 residues pruned to eliminate duplicates Z: 8 11.166 1.853 0.341 0.703 1.000 0.429 CB 1.412 8 residues pruned to eliminate duplicates Z: 13 11.177 1.695 0.537 0.507 1.000 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 6 2.169 1.359 0.774 0.358 0.600 0.200 N 0.781 6 residues pruned to eliminate duplicates Z: 10 12.035 1.649 0.597 0.805 0.889 0.556 CB 1.313 7 residues pruned to eliminate duplicates Z: 15 5.281 1.729 0.558 0.439 0.714 0.500 CB 0.781 12 residues pruned to eliminate duplicates Z: 15 9.570 1.707 0.417 0.490 0.929 0.643 CB 1.151 11 residues pruned to eliminate duplicates Z: 17 6.124 1.618 0.734 0.267 0.625 0.312 CB 1.139 Z: 13 9.518 1.562 0.571 0.551 0.917 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 6 3.181 1.587 0.719 0.277 0.800 0.600 CB 0.839 Z: 20 15.130 1.619 0.517 0.885 0.947 0.684 CB 1.078 18 residues pruned to eliminate duplicates Z: 14 8.451 1.858 0.418 0.397 0.846 0.462 CB 1.172 26 residues pruned to eliminate duplicates Z: 15 9.504 1.791 0.562 0.462 0.786 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 6 5.556 1.430 0.688 0.558 0.800 0.600 C 1.216 5 residues pruned to eliminate duplicates Z: 19 4.402 1.539 0.417 0.207 0.667 0.167 CB 1.010 8 residues pruned to eliminate duplicates Z: 9 9.419 1.760 0.486 0.518 0.875 0.625 CB 1.429 9 residues pruned to eliminate duplicates Z: 15 14.379 1.711 0.516 0.831 1.000 0.571 CB 1.113 15 residues pruned to eliminate duplicates Z: 13 9.110 1.657 0.496 0.508 0.833 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 7 3.135 1.487 0.227 0.533 0.833 0.500 CB 0.815 Z: 8 14.843 1.770 0.875 0.701 1.000 0.571 N 1.407 7 residues pruned to eliminate duplicates Z: 13 3.642 1.510 0.015 0.410 0.917 0.500 CB 0.822 6 residues pruned to eliminate duplicates Z: 22 18.151 1.860 0.513 0.652 0.952 0.714 CB 1.283 22 residues pruned to eliminate duplicates Z: 10 6.150 1.602 0.615 0.311 0.778 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 16.963 1.703 0.880 0.856 0.900 0.700 CB 1.374 10 residues pruned to eliminate duplicates Z: 11 18.296 1.745 0.911 0.816 1.000 1.000 CB 1.319 10 residues pruned to eliminate duplicates Z: 22 15.745 1.660 0.457 0.860 0.952 0.905 CB 1.097 22 residues pruned to eliminate duplicates Z: 11 11.895 1.824 0.584 0.604 0.900 0.700 N 1.311 11 residues pruned to eliminate duplicates Z: 10 8.354 1.787 0.231 0.699 1.000 0.778 CB 1.056 10 residues pruned to eliminate duplicates Z: 16 13.015 1.628 0.349 0.836 1.000 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 10 8.557 1.467 0.403 0.774 0.889 0.444 CB 1.224 12 residues pruned to eliminate duplicates Z: 13 7.297 1.317 0.609 0.840 0.833 0.750 CB 0.890 Z: 6 3.299 1.672 0.935 0.322 0.400 0.400 O 1.387 Z: 22 23.792 1.726 0.773 0.867 1.000 0.571 CB 1.240 23 residues pruned to eliminate duplicates Z: 19 10.674 1.662 0.568 0.457 0.722 0.500 N 1.397 13 residues pruned to eliminate duplicates Z: 30 13.397 1.678 0.690 0.552 0.793 0.690 CB 1.051 36 residues pruned to eliminate duplicates Z: 15 13.325 1.763 0.679 0.611 0.857 0.643 CB 1.264 14 residues pruned to eliminate duplicates Z: 11 9.993 1.769 0.645 0.698 0.700 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 2.703 1.501 0.237 0.300 0.600 0.400 CB 1.357 Z: 9 9.481 1.747 0.621 0.836 0.875 0.500 CB 1.013 8 residues pruned to eliminate duplicates Z: 8 10.322 1.956 0.434 0.747 0.857 0.857 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 2.289 1.680 -0.104 0.393 0.800 0.600 CB 0.952 Z: 24 14.941 1.763 0.509 0.645 0.913 0.391 CB 1.120 24 residues pruned to eliminate duplicates Z: 11 13.143 1.701 0.879 0.553 0.900 0.600 CA 1.373 11 residues pruned to eliminate duplicates Z: 11 15.887 1.739 0.478 0.903 1.000 0.900 CB 1.393 11 residues pruned to eliminate duplicates Z: 14 15.002 1.680 1.196 0.485 0.846 0.615 N 1.354 Z: 13 12.866 1.688 0.784 0.809 1.000 0.583 CB 0.943 13 residues pruned to eliminate duplicates Z: 7 6.111 1.701 0.226 0.690 0.667 0.500 O 1.508 7 residues pruned to eliminate duplicates Z: 6 6.269 1.566 0.393 0.719 1.000 0.600 CB 1.054 Z: 12 13.704 1.545 0.671 0.853 1.000 0.818 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 12.651 1.882 0.668 0.781 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 12 3.927 1.438 0.083 0.383 0.818 0.455 CB 1.053 Z: 8 4.532 1.676 0.286 0.295 0.857 0.286 O 1.167 Z: 10 11.776 1.807 0.684 0.690 0.889 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 6 2.632 1.802 0.080 0.617 0.600 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 9 10.797 1.681 0.550 0.881 1.000 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 9 3.973 1.431 0.746 0.224 0.750 0.500 CB 1.036 Z: 9 7.163 1.514 0.426 0.726 0.875 0.375 N 1.094 9 residues pruned to eliminate duplicates Z: 46 19.946 1.721 0.545 0.585 0.889 0.556 CB 1.159 54 residues pruned to eliminate duplicates Z: 15 8.714 1.720 0.553 0.426 0.857 0.500 CB 1.099 15 residues pruned to eliminate duplicates Z: 11 3.691 1.372 0.488 0.320 0.700 0.500 CB 0.996 Z: 11 10.024 1.762 0.695 0.790 1.000 1.000 CB 0.823 11 residues pruned to eliminate duplicates Z: 16 7.175 1.620 0.316 0.341 0.800 0.400 N 1.291 16 residues pruned to eliminate duplicates Z: 12 11.068 1.549 0.635 0.907 0.909 0.909 CB 1.030 12 residues pruned to eliminate duplicates Z: 11 10.916 1.616 0.822 0.536 0.900 0.500 CB 1.258 13 residues pruned to eliminate duplicates Z: 17 8.031 1.449 0.199 0.854 0.938 0.688 CB 0.910 17 residues pruned to eliminate duplicates Z: 17 11.784 1.867 0.355 0.584 1.000 0.750 CB 1.074 17 residues pruned to eliminate duplicates Z: 9 8.191 1.575 0.375 0.817 1.000 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 6 4.814 1.700 0.668 0.856 1.000 1.000 CB 0.560 Z: 34 15.758 1.706 0.707 0.452 0.818 0.697 N 1.210 27 residues pruned to eliminate duplicates Z: 10 8.254 1.489 0.521 0.798 0.889 0.889 CB 1.052 10 residues pruned to eliminate duplicates Z: 18 10.426 1.641 0.398 0.525 0.941 0.353 CB 1.142 15 residues pruned to eliminate duplicates Z: 16 13.070 1.826 0.871 0.518 0.800 0.667 CB 1.212 25 residues pruned to eliminate duplicates Z: 11 11.494 1.718 0.890 0.472 0.900 0.500 N 1.280 19 residues pruned to eliminate duplicates Z: 6 3.971 1.686 0.377 0.477 0.800 0.400 CB 0.980 Z: 11 12.110 1.834 0.452 0.808 0.900 0.800 CB 1.222 11 residues pruned to eliminate duplicates Z: 20 14.066 1.588 0.923 0.457 0.842 0.526 CB 1.310 20 residues pruned to eliminate duplicates Z: 8 3.145 1.317 0.336 0.449 0.714 0.571 CB 0.996 Z: 7 4.798 1.720 1.156 0.396 0.500 0.500 CB 1.179 Z: 10 12.346 1.561 0.843 0.869 1.000 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 6 4.425 1.390 0.894 0.290 0.800 0.400 CB 1.190 Z: 17 17.456 1.714 0.632 0.819 0.938 0.688 CB 1.261 17 residues pruned to eliminate duplicates Z: 8 7.996 1.573 0.553 0.840 0.857 0.857 CB 1.077 Z: 7 2.553 1.522 -0.081 0.250 0.833 0.500 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 4.460 1.526 0.178 0.669 0.800 0.800 N 1.186 Z: 11 7.812 1.465 0.391 0.865 0.900 0.800 CB 0.987 Z: 13 9.482 1.710 0.361 0.525 0.917 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 23 23.896 1.742 0.731 0.828 0.955 0.636 CB 1.332 22 residues pruned to eliminate duplicates Z: 6 3.330 1.373 1.063 0.377 0.800 0.600 O 0.749 Z: 10 11.641 1.637 0.551 0.899 1.000 1.000 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 2.874 1.597 0.404 0.379 0.600 0.400 CB 1.087 6 0.818 1.480 -0.115 0.311 0.600 0.400 CB 0.574 ? Z: 14 7.401 1.697 0.300 0.385 0.769 0.462 CB 1.367 14 residues pruned to eliminate duplicates Z: 23 24.395 1.706 0.689 0.863 1.000 0.818 CB 1.324 24 residues pruned to eliminate duplicates Z: 16 8.828 1.679 0.419 0.591 0.800 0.467 CB 1.095 16 residues pruned to eliminate duplicates 7 1.717 1.419 1.016 0.837 0.833 0.833 CB 0.220 ? Z: 6 4.256 1.596 0.453 0.562 0.800 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 22 12.823 1.716 0.550 0.580 0.857 0.619 CB 1.136 12 residues pruned to eliminate duplicates Z: 9 4.850 1.754 0.503 0.313 0.750 0.500 CB 1.067 9 residues pruned to eliminate duplicates Z: 24 15.234 1.691 0.842 0.514 0.913 0.652 CB 1.102 24 residues pruned to eliminate duplicates Z: 7 6.653 1.603 0.759 0.560 0.667 0.667 N 1.363 Z: 10 7.218 1.621 0.367 0.550 0.889 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 9 15.294 1.796 1.065 0.806 1.000 0.875 N 1.117 10 residues pruned to eliminate duplicates Z: 15 5.156 1.810 0.404 0.393 0.714 0.500 CB 0.850 15 residues pruned to eliminate duplicates Z: 12 3.511 1.457 0.506 0.227 0.636 0.273 CB 1.043 8 residues pruned to eliminate duplicates Z: 17 8.781 1.821 0.341 0.606 0.938 0.750 CB 0.867 17 residues pruned to eliminate duplicates Z: 11 5.480 1.553 -0.054 0.815 0.900 0.800 CB 0.997 11 residues pruned to eliminate duplicates Z: 11 6.731 1.620 0.488 0.383 0.900 0.400 CB 1.111 10 residues pruned to eliminate duplicates 6 1.908 1.465 -0.113 0.447 0.600 0.600 CB 1.156 ? Z: 18 9.985 1.727 0.273 0.588 0.941 0.588 CB 1.076 18 residues pruned to eliminate duplicates Z: 13 13.030 1.843 0.579 0.623 1.000 1.000 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 2.228 1.360 0.007 0.399 1.000 0.600 CB 0.809 Z: 6 4.617 1.544 0.398 0.743 1.000 0.800 CB 0.770 Z: 7 2.348 1.280 0.787 0.308 0.500 0.333 N 1.037 Z: 6 4.126 1.390 0.334 0.519 0.800 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 14 11.447 1.705 0.452 0.574 0.846 0.538 CB 1.412 14 residues pruned to eliminate duplicates Z: 8 3.597 1.410 0.474 0.275 0.857 0.429 N 0.985 Z: 14 7.346 1.360 0.619 0.658 0.846 0.615 CB 0.944 Z: 7 7.712 1.596 0.303 0.857 1.000 1.000 CB 1.116 7 residues pruned to eliminate duplicates Z: 11 4.654 1.542 0.927 0.265 0.700 0.600 CB 0.925 10 residues pruned to eliminate duplicates Z: 9 8.508 1.632 0.408 0.826 0.875 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 15 11.813 1.666 0.563 0.529 0.857 0.714 CB 1.374 14 residues pruned to eliminate duplicates Z: 20 10.015 1.698 0.663 0.352 0.842 0.526 CB 1.134 20 residues pruned to eliminate duplicates Z: 6 11.477 1.801 0.785 0.851 1.000 1.000 CB 1.182 Z: 8 7.795 1.636 0.424 0.591 1.000 0.857 CB 1.160 Z: 8 7.230 1.578 0.931 0.450 0.714 0.571 N 1.322 11 residues pruned to eliminate duplicates Z: 9 9.023 1.532 0.403 0.834 1.000 0.875 CB 1.112 Z: 10 7.846 1.557 0.216 0.883 1.000 0.889 CB 0.999 10 residues pruned to eliminate duplicates Z: 17 17.273 1.694 0.572 0.917 1.000 0.750 CB 1.145 17 residues pruned to eliminate duplicates Z: 26 16.661 1.775 0.498 0.566 0.960 0.680 CB 1.225 26 residues pruned to eliminate duplicates Z: 9 7.684 1.794 0.361 0.593 0.875 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 13 9.261 1.680 0.554 0.506 0.750 0.500 CB 1.357 Z: 12 7.740 1.504 0.549 0.795 0.727 0.545 CB 1.063 Z: 12 7.203 1.685 0.564 0.694 1.000 0.909 CB 0.690 12 residues pruned to eliminate duplicates Z: 19 15.015 1.774 0.514 0.670 1.000 0.833 CB 1.126 18 residues pruned to eliminate duplicates Z: 12 12.817 1.752 0.640 0.696 1.000 0.909 CB 1.124 13 residues pruned to eliminate duplicates Z: 7 3.364 1.512 0.359 0.528 0.833 0.333 CB 0.781 Z: 22 8.957 1.749 0.408 0.381 0.714 0.381 CB 1.261 22 residues pruned to eliminate duplicates Z: 11 8.863 1.385 0.568 0.844 1.000 0.700 CB 0.960 13 residues pruned to eliminate duplicates Z: 6 4.057 1.430 0.550 0.701 0.800 0.400 CB 0.852 Z: 18 8.401 1.663 0.586 0.459 0.882 0.647 CB 0.913 21 residues pruned to eliminate duplicates Z: 17 16.452 1.755 0.843 0.618 0.875 0.750 CB 1.300 17 residues pruned to eliminate duplicates Z: 17 21.684 1.825 0.899 0.650 0.938 0.750 N 1.452 14 residues pruned to eliminate duplicates Z: 7 9.577 1.806 0.213 0.872 1.000 1.000 CB 1.301 7 residues pruned to eliminate duplicates Z: 15 11.098 1.572 0.803 0.666 0.786 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 12 9.440 1.417 0.489 0.912 1.000 0.727 CB 0.956 11 residues pruned to eliminate duplicates Z: 24 26.717 1.722 0.759 0.857 1.000 0.739 CB 1.355 23 residues pruned to eliminate duplicates Z: 15 16.169 1.740 0.798 0.554 0.929 0.714 N 1.412 15 residues pruned to eliminate duplicates 8 1.851 1.521 -0.371 0.365 0.714 0.286 CB 1.183 ? Z: 12 9.248 1.553 0.936 0.830 0.909 0.636 CB 0.767 12 residues pruned to eliminate duplicates Z: 10 5.941 1.678 0.611 0.804 1.000 0.556 CB 0.562 Z: 9 3.179 1.501 0.371 0.337 0.625 0.375 CB 1.045 9 residues pruned to eliminate duplicates Z: 10 7.923 1.680 0.612 0.718 0.778 0.444 CB 1.029 10 residues pruned to eliminate duplicates Z: 21 12.474 1.559 0.429 0.832 0.800 0.650 CB 1.175 21 residues pruned to eliminate duplicates Z: 23 17.814 1.861 0.470 0.566 0.909 0.636 CB 1.433 21 residues pruned to eliminate duplicates Z: 21 12.221 1.693 0.696 0.502 0.850 0.550 CB 1.118 21 residues pruned to eliminate duplicates Z: 6 3.206 1.501 0.229 0.346 1.000 0.600 N 0.919 Z: 10 15.314 1.739 0.479 0.916 1.000 1.000 CB 1.402 10 residues pruned to eliminate duplicates Z: 21 10.280 1.614 0.699 0.469 0.850 0.550 CB 1.018 21 residues pruned to eliminate duplicates Z: 10 4.622 1.509 0.455 0.280 1.000 0.556 CB 0.899 10 residues pruned to eliminate duplicates Z: 6 6.002 1.538 0.806 0.675 0.800 0.400 N 1.028 6 residues pruned to eliminate duplicates Z: 28 14.073 1.695 0.619 0.510 0.852 0.556 CB 1.147 28 residues pruned to eliminate duplicates Z: 15 18.448 1.537 0.818 0.874 1.000 0.714 N 1.284 14 residues pruned to eliminate duplicates Z: 11 4.556 1.542 0.311 0.385 0.700 0.500 O 1.151 Z: 13 10.933 1.727 0.675 0.530 1.000 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 10.103 1.727 0.323 0.828 1.000 0.727 CB 1.004 12 residues pruned to eliminate duplicates 6 1.289 1.422 0.538 0.340 0.600 0.600 CB 0.523 ? Z: 14 5.455 1.597 0.135 0.428 0.846 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 11 5.685 1.437 0.616 0.473 0.700 0.400 CB 1.137 Z: 13 14.847 1.659 0.710 0.829 0.833 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 17 12.736 1.625 0.722 0.636 0.812 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 6 4.203 1.630 -0.106 0.660 1.000 0.800 CB 1.112 Z: 11 5.321 1.794 0.220 0.495 0.800 0.600 CB 0.966 11 residues pruned to eliminate duplicates Z: 9 3.245 1.623 0.497 0.216 0.625 0.250 CB 1.055 Z: 31 16.805 1.778 0.621 0.526 0.900 0.567 CB 1.153 28 residues pruned to eliminate duplicates Z: 9 10.604 1.609 0.771 0.818 0.875 0.625 CB 1.142 18 residues pruned to eliminate duplicates Z: 7 15.145 1.740 0.769 0.844 1.000 1.000 N 1.495 10 residues pruned to eliminate duplicates Z: 14 6.256 1.439 0.307 0.810 0.923 0.769 CB 0.763 7 residues pruned to eliminate duplicates Z: 16 10.551 1.630 0.848 0.559 0.733 0.533 CB 1.165 16 residues pruned to eliminate duplicates Z: 7 2.506 1.413 0.625 0.379 0.667 0.500 N 0.760 Z: 11 13.111 1.634 0.684 0.863 0.900 0.700 N 1.229 11 residues pruned to eliminate duplicates Z: 12 12.439 1.884 0.623 0.564 0.818 0.727 CB 1.410 12 residues pruned to eliminate duplicates Z: 18 11.534 1.648 0.580 0.510 0.882 0.706 CB 1.206 20 residues pruned to eliminate duplicates Z: 10 9.079 1.737 0.588 0.608 0.778 0.667 CB 1.273 Z: 12 7.701 1.689 0.262 0.576 0.909 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 6.193 1.499 0.492 0.354 0.769 0.538 CB 1.169 14 residues pruned to eliminate duplicates Z: 13 15.421 1.642 0.693 0.829 0.917 0.667 O 1.314 13 residues pruned to eliminate duplicates Z: 16 7.738 1.683 0.642 0.393 0.733 0.533 CB 1.105 16 residues pruned to eliminate duplicates Z: 10 2.234 1.486 0.164 0.373 0.667 0.333 CB 0.740 10 residues pruned to eliminate duplicates Z: 6 2.323 1.400 0.084 0.340 0.800 0.600 N 1.018 Z: 8 5.163 1.558 0.392 0.777 0.857 0.857 CB 0.822 8 residues pruned to eliminate duplicates 6 1.673 1.557 0.021 0.317 0.600 0.400 CB 0.960 ? Z: 10 13.564 1.627 0.952 0.732 0.889 0.889 N 1.301 10 residues pruned to eliminate duplicates Z: 7 3.318 1.718 0.160 0.289 0.667 0.500 CB 1.292 6 residues pruned to eliminate duplicates Z: 10 3.748 1.599 0.317 0.454 0.667 0.444 CB 0.933 Z: 7 4.515 1.405 0.276 0.538 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 2.400 1.793 0.372 0.445 0.600 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 10 9.298 1.598 0.533 0.813 0.889 0.778 CB 1.084 10 residues pruned to eliminate duplicates 6 1.392 1.752 0.527 0.835 1.000 0.800 CB 0.174 ? Z: 11 8.452 1.578 0.513 0.759 0.900 0.500 CB 0.987 11 residues pruned to eliminate duplicates 6 1.809 1.322 0.321 0.298 0.600 0.400 CB 0.967 ? Z: 7 3.685 1.723 0.330 0.358 0.833 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 13 5.355 1.611 0.371 0.440 0.833 0.417 CB 0.893 13 residues pruned to eliminate duplicates Z: 7 6.388 1.641 0.278 0.540 0.833 0.667 O 1.435 7 residues pruned to eliminate duplicates Z: 24 12.110 1.629 0.465 0.584 0.783 0.652 CB 1.248 16 residues pruned to eliminate duplicates Z: 19 15.989 1.715 0.713 0.578 0.944 0.778 CB 1.260 13 residues pruned to eliminate duplicates Z: 16 10.806 1.715 0.488 0.460 0.867 0.533 CB 1.313 14 residues pruned to eliminate duplicates Z: 6 2.071 1.694 -0.284 0.279 0.800 0.800 N 1.226 Z: 6 6.680 1.721 0.611 0.574 0.800 0.800 CB 1.254 Z: 8 7.941 1.518 0.524 0.874 1.000 0.857 CB 0.944 10 residues pruned to eliminate duplicates Z: 12 8.663 1.469 0.773 0.857 0.909 0.636 CB 0.813 12 residues pruned to eliminate duplicates Z: 21 22.777 1.805 0.678 0.884 0.950 0.700 CB 1.279 21 residues pruned to eliminate duplicates Z: 23 12.429 1.716 0.386 0.526 0.909 0.591 CB 1.195 18 residues pruned to eliminate duplicates Z: 8 5.069 1.477 0.352 0.353 0.857 0.571 O 1.313 Z: 14 7.414 1.677 0.679 0.546 0.846 0.615 CB 0.825 14 residues pruned to eliminate duplicates Z: 15 6.218 1.558 0.509 0.380 0.786 0.714 CB 1.022 15 residues pruned to eliminate duplicates Z: 11 12.556 1.599 0.568 0.840 1.000 1.000 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 2.480 1.367 0.115 0.408 0.625 0.375 CB 1.013 Z: 10 3.910 1.687 0.238 0.330 0.778 0.444 CB 0.966 10 residues pruned to eliminate duplicates Z: 19 9.418 1.632 0.421 0.481 0.833 0.444 CB 1.171 19 residues pruned to eliminate duplicates Z: 10 7.290 1.306 0.665 0.863 1.000 0.778 CB 0.820 9 residues pruned to eliminate duplicates Z: 16 8.402 1.674 0.257 0.485 0.933 0.667 CB 1.121 16 residues pruned to eliminate duplicates Z: 7 2.616 1.291 0.198 0.423 0.833 0.667 N 0.898 6 residues pruned to eliminate duplicates Z: 8 4.703 1.402 0.732 0.409 0.714 0.286 CB 1.127 Z: 10 10.479 1.733 0.533 0.643 0.889 0.667 N 1.294 10 residues pruned to eliminate duplicates Z: 14 13.394 1.758 0.630 0.608 1.000 0.923 CB 1.170 14 residues pruned to eliminate duplicates Z: 8 4.362 1.314 0.491 0.517 1.000 0.429 CB 0.827 Z: 22 9.276 1.773 0.499 0.397 0.762 0.619 CB 1.114 22 residues pruned to eliminate duplicates Z: 15 9.857 1.750 0.661 0.477 0.857 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 8 3.099 1.332 0.224 0.397 0.714 0.571 CB 1.122 Z: 8 5.689 1.594 0.379 0.500 0.857 0.571 CB 1.142 Z: 11 12.650 1.670 0.401 0.832 1.000 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 6 4.910 1.448 0.104 0.545 1.000 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 2.694 1.377 0.335 0.474 0.800 0.400 CB 0.841 Z: 8 5.142 1.658 0.114 0.570 1.000 0.714 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 3.974 1.574 0.232 0.470 0.833 0.667 CB 1.035 Z: 31 17.103 1.738 0.609 0.536 0.900 0.667 CB 1.198 31 residues pruned to eliminate duplicates Z: 7 5.039 1.740 0.243 0.538 1.000 0.333 CB 0.917 Z: 17 5.682 1.519 0.550 0.303 0.750 0.500 CB 1.001 Z: 8 3.306 1.442 0.226 0.396 0.714 0.571 CB 1.104 Z: 32 15.504 1.845 0.779 0.400 0.806 0.581 CB 1.169 60 residues pruned to eliminate duplicates Z: 11 14.555 1.857 0.627 0.680 1.000 0.900 CB 1.291 15 residues pruned to eliminate duplicates 6 1.250 1.339 0.534 0.478 0.600 0.600 C 0.464 ? Z: 11 14.188 1.684 0.809 0.907 1.000 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 6 3.125 1.281 0.296 0.753 0.800 0.800 CB 0.840 Z: 13 10.951 1.753 0.684 0.676 0.750 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 6 4.371 1.469 0.726 0.377 0.800 0.400 CB 1.100 Z: 11 8.075 1.804 0.705 0.589 0.900 0.500 CB 0.846 11 residues pruned to eliminate duplicates Z: 8 2.868 1.543 0.625 0.897 1.000 1.000 CB 0.310 5 residues pruned to eliminate duplicates Z: 15 11.856 1.586 0.455 0.863 1.000 0.857 CB 1.007 Z: 13 12.225 1.867 0.476 0.547 1.000 0.833 CB 1.224 13 residues pruned to eliminate duplicates Z: 13 4.882 1.518 0.577 0.484 0.667 0.500 CB 0.897 13 residues pruned to eliminate duplicates Z: 10 7.099 1.714 0.237 0.610 0.778 0.667 CB 1.293 19 residues pruned to eliminate duplicates Z: 6 3.163 1.501 0.307 0.615 0.800 0.400 CB 0.809 5 residues pruned to eliminate duplicates Z: 12 8.116 1.528 0.707 0.740 0.909 0.455 CB 0.832 12 residues pruned to eliminate duplicates Z: 14 5.746 1.586 0.284 0.361 0.923 0.538 CB 0.984 14 residues pruned to eliminate duplicates Z: 7 7.084 1.489 0.572 0.736 0.833 0.667 CB 1.200 Z: 8 4.014 1.759 0.209 0.689 1.000 0.857 CB 0.600 Z: 15 20.582 1.844 0.768 0.775 0.929 0.786 CB 1.425 16 residues pruned to eliminate duplicates Z: 12 4.179 1.681 0.054 0.476 0.727 0.545 CB 1.003 10 residues pruned to eliminate duplicates Z: 14 15.948 1.873 0.628 0.671 0.923 0.769 CB 1.343 14 residues pruned to eliminate duplicates Z: 23 8.968 1.756 0.466 0.436 0.864 0.682 CB 0.919 21 residues pruned to eliminate duplicates Z: 9 6.500 1.572 0.758 0.748 0.750 0.625 CB 0.888 7 residues pruned to eliminate duplicates Z: 10 2.709 1.515 0.292 0.286 0.667 0.222 CB 0.880 9 residues pruned to eliminate duplicates Z: 6 3.572 1.581 -0.072 0.735 0.800 0.800 CB 1.101 Z: 12 9.551 1.530 0.247 0.847 0.909 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 10 10.879 1.669 0.859 0.891 0.889 0.778 CB 0.945 10 residues pruned to eliminate duplicates Z: 17 14.165 1.677 0.477 0.906 0.938 0.688 CB 1.084 17 residues pruned to eliminate duplicates Z: 9 5.793 1.651 0.099 0.487 0.875 0.375 CB 1.307 Z: 6 4.625 1.412 0.496 0.793 1.000 0.600 CB 0.758 Z: 17 3.318 1.417 0.420 0.232 0.625 0.250 CB 0.902 17 residues pruned to eliminate duplicates Z: 11 7.300 1.584 0.443 0.616 0.800 0.700 CB 1.130 13 residues pruned to eliminate duplicates Z: 21 21.224 1.722 0.655 0.888 1.000 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 10 15.739 1.793 0.869 0.640 1.000 0.778 N 1.373 10 residues pruned to eliminate duplicates Z: 9 5.536 1.931 0.056 0.563 0.750 0.500 CB 1.204 9 residues pruned to eliminate duplicates Z: 17 12.199 1.651 0.197 0.884 1.000 0.875 CB 1.115 17 residues pruned to eliminate duplicates Z: 6 5.447 1.843 0.297 0.737 1.000 0.800 CB 0.824 Z: 15 6.535 1.663 0.389 0.303 0.786 0.500 CB 1.199 15 residues pruned to eliminate duplicates Z: 12 7.201 1.698 0.512 0.421 0.727 0.636 CB 1.262 20 residues pruned to eliminate duplicates Z: 6 2.673 1.574 0.084 0.408 0.800 0.400 CB 0.964 4 residues pruned to eliminate duplicates Z: 12 8.435 1.461 0.418 0.857 0.818 0.636 CB 1.106 11 residues pruned to eliminate duplicates Z: 6 2.338 1.390 -0.042 0.605 1.000 0.400 CB 0.710 6 residues pruned to eliminate duplicates Z: 12 4.208 1.552 0.309 0.504 0.727 0.455 CB 0.855 10 residues pruned to eliminate duplicates Z: 13 9.060 1.521 0.495 0.565 0.917 0.333 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 9.417 1.469 0.575 0.880 0.917 0.750 CB 0.929 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.958 1.475 0.944 0.281 0.600 0.400 CA 0.984 6 residues pruned to eliminate duplicates Z: 28 10.610 1.676 0.520 0.356 0.815 0.481 CB 1.149 17 residues pruned to eliminate duplicates Z: 15 12.034 1.541 0.432 0.751 1.000 0.857 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 15.214 1.705 0.740 0.748 1.000 0.750 O 1.453 13 residues pruned to eliminate duplicates Z: 9 12.222 1.611 0.700 0.912 1.000 1.000 CB 1.118 9 residues pruned to eliminate duplicates Z: 23 16.664 1.698 0.609 0.603 0.955 0.727 CB 1.235 35 residues pruned to eliminate duplicates Z: 7 10.105 1.693 0.334 0.895 1.000 1.000 CB 1.310 7 residues pruned to eliminate duplicates Z: 19 14.320 1.784 0.675 0.590 0.833 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 12 12.280 1.676 0.649 0.671 1.000 0.909 CB 1.144 12 residues pruned to eliminate duplicates Z: 10 11.099 1.742 0.474 0.590 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates Z: 20 15.945 1.763 0.534 0.616 0.947 0.737 CB 1.280 20 residues pruned to eliminate duplicates Z: 7 5.488 1.737 0.393 0.641 0.833 0.667 CB 0.973 Z: 6 2.397 1.405 0.115 0.364 0.800 0.400 N 0.989 4 residues pruned to eliminate duplicates Z: 7 5.933 1.334 1.138 0.374 0.833 0.500 CA 1.166 Z: 14 12.696 1.787 0.542 0.708 0.846 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 14 12.591 1.867 0.326 0.532 1.000 0.769 CB 1.367 21 residues pruned to eliminate duplicates Z: 22 14.901 1.742 0.251 0.830 0.952 0.667 CB 1.178 22 residues pruned to eliminate duplicates Z: 22 19.784 1.800 0.676 0.680 0.952 0.714 CB 1.274 21 residues pruned to eliminate duplicates Z: 21 12.798 1.706 0.377 0.814 0.950 0.750 CB 0.977 21 residues pruned to eliminate duplicates Z: 13 8.579 1.785 0.442 0.521 0.833 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 16 9.293 1.755 0.463 0.386 0.800 0.400 CB 1.319 16 residues pruned to eliminate duplicates Z: 22 15.774 1.820 0.411 0.610 0.952 0.524 CB 1.268 22 residues pruned to eliminate duplicates Z: 15 11.561 1.676 0.633 0.650 0.857 0.429 CB 1.145 15 residues pruned to eliminate duplicates Z: 24 16.338 1.825 0.541 0.624 0.826 0.565 CB 1.304 24 residues pruned to eliminate duplicates Z: 21 16.946 1.748 0.562 0.832 0.850 0.600 CB 1.226 21 residues pruned to eliminate duplicates Z: 34 25.332 1.790 0.668 0.734 0.939 0.697 CB 1.275 34 residues pruned to eliminate duplicates Z: 27 19.017 1.754 0.620 0.744 0.885 0.615 CB 1.192 27 residues pruned to eliminate duplicates Z: 34 22.695 1.745 0.666 0.760 0.939 0.667 CB 1.148 34 residues pruned to eliminate duplicates Z: 31 26.835 1.833 0.642 0.724 1.000 0.633 CB 1.330 31 residues pruned to eliminate duplicates Z: 21 13.312 1.678 0.604 0.616 0.800 0.450 CB 1.239 21 residues pruned to eliminate duplicates Z: 32 19.566 1.760 0.713 0.627 0.903 0.742 CB 1.145 32 residues pruned to eliminate duplicates Z: 32 22.287 1.789 0.615 0.694 0.935 0.581 CB 1.241 32 residues pruned to eliminate duplicates Z: 9 11.656 1.671 0.644 0.835 0.875 0.875 CB 1.285 9 residues pruned to eliminate duplicates Z: 31 16.944 1.750 0.574 0.635 0.833 0.667 CB 1.188 31 residues pruned to eliminate duplicates Z: 11 8.156 1.512 0.666 0.682 0.800 0.600 CB 1.082 11 residues pruned to eliminate duplicates Z: 11 11.053 1.666 0.563 0.739 0.900 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 23 9.744 1.657 0.555 0.335 0.727 0.545 CB 1.328 23 residues pruned to eliminate duplicates Z: 11 11.131 1.757 0.554 0.616 0.900 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 18 13.659 1.726 0.779 0.463 0.941 0.706 CB 1.190 17 residues pruned to eliminate duplicates Z: 7 3.032 1.311 0.788 0.704 1.000 0.500 N 0.438 Z: 9 2.909 1.451 0.308 0.649 0.500 0.125 N 0.943 9 residues pruned to eliminate duplicates Z: 6 3.235 1.494 0.377 0.543 0.800 0.400 CB 0.843 Z: 7 3.584 1.412 0.491 0.618 0.667 0.167 CB 0.933 7 residues pruned to eliminate duplicates Z: 11 4.518 1.344 0.480 0.671 0.900 0.500 CB 0.682 13 residues pruned to eliminate duplicates Z: 11 8.923 1.471 0.482 0.873 0.900 0.500 CB 1.047 15 residues pruned to eliminate duplicates Z: 17 11.645 1.465 0.564 0.749 1.000 0.938 CB 1.017 19 residues pruned to eliminate duplicates Z: 14 12.278 1.658 0.443 0.755 1.000 0.769 CB 1.134 14 residues pruned to eliminate duplicates Z: 15 13.857 1.671 0.552 0.719 1.000 0.786 CB 1.171 16 residues pruned to eliminate duplicates Z: 11 15.273 1.728 0.580 0.891 1.000 0.900 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 12.052 1.751 0.454 0.890 1.000 0.875 CB 1.204 9 residues pruned to eliminate duplicates Z: 20 11.077 1.590 0.378 0.600 0.947 0.579 CB 1.113 23 residues pruned to eliminate duplicates Z: 10 13.291 1.721 0.543 0.913 1.000 1.000 CB 1.182 10 residues pruned to eliminate duplicates Z: 13 6.775 1.432 0.531 0.649 0.833 0.583 CB 0.932 13 residues pruned to eliminate duplicates Z: 11 11.049 1.660 0.539 0.746 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 32 12.740 1.717 0.413 0.500 0.871 0.742 CB 1.083 32 residues pruned to eliminate duplicates Z: 29 14.694 1.752 0.511 0.541 0.964 0.643 CB 1.045 43 residues pruned to eliminate duplicates Z: 23 10.510 1.787 0.331 0.526 0.909 0.545 CB 1.010 23 residues pruned to eliminate duplicates Z: 14 10.500 1.884 0.368 0.620 1.000 0.538 CB 1.008 Z: 7 3.637 1.421 0.327 0.355 0.833 0.333 CB 1.106 4 residues pruned to eliminate duplicates Z: 6 4.366 1.382 0.913 0.472 1.000 0.800 CB 0.760 6 residues pruned to eliminate duplicates Z: 15 10.992 1.800 0.474 0.527 0.929 0.643 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 2.065 1.225 0.303 0.328 1.000 0.600 CA 0.699 6 residues pruned to eliminate duplicates Z: 11 12.135 1.864 0.627 0.723 1.000 0.800 CB 1.035 13 residues pruned to eliminate duplicates 6 1.321 1.108 0.588 0.435 0.600 0.600 O 0.599 ? Z: 11 6.630 1.571 0.324 0.918 1.000 0.700 CB 0.711 5 residues pruned to eliminate duplicates Z: 7 5.049 1.437 0.321 0.880 1.000 0.833 CB 0.787 7 residues pruned to eliminate duplicates Z: 8 5.815 1.487 0.537 0.621 1.000 0.571 CB 0.858 8 residues pruned to eliminate duplicates Z: 10 6.167 1.663 0.350 0.675 1.000 0.778 CB 0.779 10 residues pruned to eliminate duplicates Z: 9 5.802 1.567 0.313 0.657 1.000 0.750 CB 0.862 9 residues pruned to eliminate duplicates Z: 7 4.769 1.488 0.464 0.695 1.000 0.667 CB 0.748 7 residues pruned to eliminate duplicates Z: 16 3.933 1.281 0.663 0.372 0.867 0.600 CB 0.630 8 residues pruned to eliminate duplicates Z: 6 3.375 1.404 0.265 0.696 0.800 0.600 CB 0.888 6 1.673 1.484 0.938 0.156 0.600 0.200 CB 0.660 ? Z: 7 4.047 1.273 0.652 0.468 1.000 0.500 CB 0.811 7 residues pruned to eliminate duplicates Z: 12 4.580 1.458 0.320 0.437 0.818 0.636 CB 0.936 12 residues pruned to eliminate duplicates Z: 11 6.259 1.570 0.569 0.470 0.800 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 6 2.995 1.333 0.425 0.390 1.000 0.600 CA 0.793 Z: 11 2.047 1.659 0.396 0.111 0.500 0.100 CB 0.915 16 residues pruned to eliminate duplicates Z: 7 2.185 1.572 0.881 0.117 0.833 0.167 CB 0.587 Z: 11 6.639 1.734 0.429 0.406 0.800 0.500 CB 1.169 18 residues pruned to eliminate duplicates Z: 13 9.118 1.728 0.526 0.543 0.917 0.917 CB 1.045 13 residues pruned to eliminate duplicates Z: 12 8.949 1.735 0.444 0.633 0.909 0.636 CB 1.045 12 residues pruned to eliminate duplicates Z: 14 5.537 1.662 0.615 0.534 0.769 0.538 CB 0.719 14 residues pruned to eliminate duplicates Z: 11 8.428 1.794 0.532 0.642 0.900 0.700 CB 0.944 11 residues pruned to eliminate duplicates Z: 11 9.511 1.750 0.595 0.650 0.900 0.700 CB 1.040 11 residues pruned to eliminate duplicates Z: 11 7.629 1.808 0.543 0.639 0.900 0.600 CB 0.844 11 residues pruned to eliminate duplicates Z: 10 9.503 1.817 0.534 0.630 1.000 0.889 CB 1.006 10 residues pruned to eliminate duplicates Z: 16 7.349 1.628 0.405 0.467 0.867 0.467 CB 0.990 13 residues pruned to eliminate duplicates Z: 6 3.421 1.451 0.612 0.319 0.800 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 10 13.882 1.963 0.481 0.740 1.000 1.000 CB 1.284 10 residues pruned to eliminate duplicates Z: 14 11.236 1.827 0.528 0.543 0.846 0.846 CB 1.265 14 residues pruned to eliminate duplicates Z: 11 13.470 1.923 0.558 0.718 1.000 0.800 CB 1.167 11 residues pruned to eliminate duplicates Z: 16 10.859 1.723 0.374 0.599 0.867 0.733 CB 1.243 11 residues pruned to eliminate duplicates Z: 7 5.479 1.574 0.409 0.560 0.833 0.333 CB 1.142 12 residues pruned to eliminate duplicates Z: 17 11.660 1.598 0.506 0.808 0.938 0.562 CB 0.988 17 residues pruned to eliminate duplicates Z: 16 8.217 1.742 0.135 0.488 0.867 0.467 CB 1.254 16 residues pruned to eliminate duplicates Z: 16 7.932 1.714 0.304 0.438 0.867 0.600 CB 1.127 16 residues pruned to eliminate duplicates Z: 30 15.263 1.640 0.612 0.518 0.897 0.586 CB 1.175 30 residues pruned to eliminate duplicates Z: 20 10.861 1.716 0.415 0.621 0.842 0.632 CB 1.087 20 residues pruned to eliminate duplicates Z: 26 14.259 1.765 0.366 0.584 0.880 0.480 CB 1.240 26 residues pruned to eliminate duplicates Z: 9 8.053 1.538 0.706 0.684 0.875 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 16 14.419 1.714 0.600 0.719 0.933 0.667 CB 1.193 15 residues pruned to eliminate duplicates Z: 15 12.680 1.609 0.581 0.845 1.000 0.786 CB 0.990 15 residues pruned to eliminate duplicates Z: 17 11.715 1.723 0.493 0.678 0.812 0.750 CB 1.189 17 residues pruned to eliminate duplicates Z: 14 11.592 1.682 0.654 0.610 0.846 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 13 14.962 1.740 0.691 0.687 0.917 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 15 11.799 1.599 0.617 0.843 0.857 0.714 CB 1.059 15 residues pruned to eliminate duplicates Z: 10 10.804 1.680 0.613 0.792 0.889 0.778 CB 1.157 10 residues pruned to eliminate duplicates Z: 15 8.254 1.581 0.614 0.623 0.714 0.571 CB 1.078 15 residues pruned to eliminate duplicates Z: 15 9.861 1.594 0.825 0.705 0.857 0.571 CB 0.877 15 residues pruned to eliminate duplicates Z: 25 13.479 1.686 0.778 0.581 0.750 0.667 CB 1.132 28 residues pruned to eliminate duplicates Z: 16 12.331 1.658 0.769 0.846 0.800 0.533 CB 1.008 16 residues pruned to eliminate duplicates Z: 22 13.564 1.633 0.879 0.777 0.810 0.524 CB 0.934 22 residues pruned to eliminate duplicates Z: 32 15.112 1.712 0.489 0.638 0.903 0.581 CB 1.036 32 residues pruned to eliminate duplicates Z: 13 12.547 1.813 0.784 0.427 0.917 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 13 10.721 1.822 0.854 0.357 0.833 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 30 18.000 1.714 0.770 0.588 0.897 0.483 CB 1.129 30 residues pruned to eliminate duplicates Z: 43 19.208 1.752 0.533 0.510 0.929 0.476 CB 1.177 43 residues pruned to eliminate duplicates Z: 9 4.861 1.664 0.612 0.396 0.750 0.375 CB 0.953 9 residues pruned to eliminate duplicates Z: 23 16.074 1.698 0.744 0.605 0.864 0.455 CB 1.213 23 residues pruned to eliminate duplicates Z: 7 3.501 1.642 0.183 0.390 0.667 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 11 6.101 1.770 0.272 0.332 0.900 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 2.582 1.611 0.090 0.100 0.800 0.600 O 1.369 Z: 7 2.860 1.344 0.730 0.488 0.833 0.667 N 0.610 8 residues pruned to eliminate duplicates Z: 6 3.582 1.373 0.675 0.423 0.800 0.600 N 0.944 Z: 6 3.284 1.260 1.113 0.393 0.800 0.400 N 0.772 8 residues pruned to eliminate duplicates Z: 13 12.513 1.705 0.465 0.719 0.917 0.833 CB 1.294 13 residues pruned to eliminate duplicates Z: 34 13.927 1.651 0.506 0.437 0.879 0.636 CB 1.185 34 residues pruned to eliminate duplicates Z: 12 14.424 1.602 0.771 0.830 0.909 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 14 11.233 1.655 0.430 0.621 0.923 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 14 12.474 1.728 0.419 0.572 0.923 0.769 CB 1.425 14 residues pruned to eliminate duplicates Z: 16 10.899 1.636 0.356 0.564 0.933 0.667 CB 1.278 16 residues pruned to eliminate duplicates Z: 12 13.763 1.695 0.660 0.754 1.000 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 14.965 1.671 0.810 0.795 1.000 0.300 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 14.228 1.723 0.713 0.610 0.923 0.462 CB 1.305 14 residues pruned to eliminate duplicates Z: 10 9.291 1.600 0.776 0.690 0.778 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 14 13.013 1.691 0.783 0.628 0.846 0.231 CB 1.254 14 residues pruned to eliminate duplicates Z: 17 7.874 1.684 0.146 0.555 0.875 0.500 CB 1.104 17 residues pruned to eliminate duplicates Z: 17 8.626 1.676 0.311 0.548 0.875 0.625 CB 1.069 17 residues pruned to eliminate duplicates Z: 43 18.496 1.729 0.362 0.532 0.929 0.571 CB 1.265 42 residues pruned to eliminate duplicates Z: 10 17.581 1.799 0.638 0.905 1.000 0.778 CB 1.416 10 residues pruned to eliminate duplicates Z: 21 14.100 1.793 0.569 0.517 0.850 0.400 CB 1.296 21 residues pruned to eliminate duplicates Z: 22 16.752 1.840 0.514 0.541 0.905 0.714 CB 1.393 23 residues pruned to eliminate duplicates Z: 11 16.392 1.763 0.434 0.884 1.000 0.800 CB 1.482 11 residues pruned to eliminate duplicates Z: 23 17.433 1.835 0.455 0.547 0.955 0.545 CB 1.393 22 residues pruned to eliminate duplicates Z: 11 15.007 1.740 0.530 0.880 1.000 0.800 CB 1.292 11 residues pruned to eliminate duplicates Z: 22 14.689 1.871 0.279 0.588 0.857 0.571 CB 1.437 22 residues pruned to eliminate duplicates Z: 42 20.982 1.729 0.534 0.549 0.902 0.634 CB 1.304 44 residues pruned to eliminate duplicates Z: 12 13.970 1.762 0.539 0.734 1.000 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 22 18.437 1.815 0.642 0.552 0.905 0.571 CB 1.418 22 residues pruned to eliminate duplicates Z: 29 12.940 1.694 0.654 0.476 0.750 0.464 CB 1.192 29 residues pruned to eliminate duplicates Z: 20 16.069 1.826 0.470 0.618 0.895 0.526 CB 1.374 20 residues pruned to eliminate duplicates Z: 23 13.421 1.750 0.569 0.551 0.773 0.500 CB 1.282 23 residues pruned to eliminate duplicates Z: 20 15.367 1.789 0.529 0.673 0.895 0.684 CB 1.228 20 residues pruned to eliminate duplicates Z: 9 8.021 1.680 0.746 0.544 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 20 19.603 1.844 0.687 0.672 0.947 0.684 CB 1.302 20 residues pruned to eliminate duplicates Z: 6 8.161 1.845 0.680 0.570 1.000 0.800 CB 1.101 6 residues pruned to eliminate duplicates Z: 9 9.277 1.735 0.679 0.550 0.875 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 22 15.704 1.755 0.618 0.620 0.857 0.667 CB 1.256 22 residues pruned to eliminate duplicates Z: 10 7.249 1.668 0.780 0.621 0.778 0.556 CB 0.933 10 residues pruned to eliminate duplicates Z: 13 11.759 1.860 0.631 0.540 0.833 0.667 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 14.837 1.879 0.700 0.659 0.917 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 11 18.498 2.056 0.814 0.719 1.000 0.900 CB 1.287 11 residues pruned to eliminate duplicates Z: 13 16.301 1.914 0.650 0.632 1.000 0.917 CB 1.316 13 residues pruned to eliminate duplicates Z: 11 19.661 2.059 0.860 0.701 1.000 0.900 CB 1.352 11 residues pruned to eliminate duplicates Z: 15 13.025 1.793 0.571 0.589 1.000 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 11 19.336 2.065 0.832 0.698 1.000 0.900 CB 1.349 11 residues pruned to eliminate duplicates Z: 11 18.589 2.054 0.798 0.693 1.000 0.900 CB 1.334 11 residues pruned to eliminate duplicates Z: 13 12.252 1.835 0.682 0.584 0.917 0.833 CB 1.154 13 residues pruned to eliminate duplicates Z: 12 17.392 1.907 0.758 0.733 1.000 0.909 CB 1.269 12 residues pruned to eliminate duplicates Z: 14 15.003 1.859 0.718 0.605 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 32 11.036 1.741 0.459 0.401 0.871 0.484 CB 0.994 32 residues pruned to eliminate duplicates Z: 14 6.383 1.798 0.355 0.322 0.846 0.538 CB 1.045 13 residues pruned to eliminate duplicates Z: 27 12.399 1.833 0.574 0.445 0.885 0.731 CB 1.008 27 residues pruned to eliminate duplicates Z: 12 7.885 1.786 0.660 0.454 0.818 0.727 CB 1.028 12 residues pruned to eliminate duplicates Z: 23 12.708 1.823 0.890 0.476 0.818 0.636 CB 0.985 23 residues pruned to eliminate duplicates Z: 12 6.300 1.861 0.681 0.336 0.818 0.545 CB 0.888 12 residues pruned to eliminate duplicates Z: 6 4.264 1.967 0.924 0.210 0.800 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 14 5.162 1.736 0.576 0.300 0.769 0.231 CB 0.850 14 residues pruned to eliminate duplicates Z: 13 6.212 1.792 0.820 0.320 0.833 0.583 CB 0.805 13 residues pruned to eliminate duplicates Z: 29 12.381 1.811 0.671 0.359 0.893 0.536 CB 1.008 29 residues pruned to eliminate duplicates Z: 13 10.358 1.917 1.020 0.361 0.833 0.583 CB 1.076 13 residues pruned to eliminate duplicates Z: 23 11.612 1.862 0.581 0.365 0.864 0.682 CB 1.126 23 residues pruned to eliminate duplicates Z: 32 15.180 1.794 0.623 0.454 0.871 0.645 CB 1.126 32 residues pruned to eliminate duplicates Z: 26 11.930 1.810 0.588 0.440 0.840 0.680 CB 1.051 26 residues pruned to eliminate duplicates Z: 18 8.615 1.850 0.575 0.307 0.765 0.353 CB 1.162 18 residues pruned to eliminate duplicates Z: 23 12.246 1.815 0.818 0.405 0.864 0.545 CB 1.013 23 residues pruned to eliminate duplicates Z: 29 12.921 1.809 0.811 0.407 0.857 0.643 CB 0.959 29 residues pruned to eliminate duplicates Z: 22 14.606 1.770 0.668 0.608 0.857 0.619 CB 1.136 22 residues pruned to eliminate duplicates Z: 30 15.593 1.810 0.662 0.509 0.862 0.655 CB 1.107 30 residues pruned to eliminate duplicates Z: 22 12.505 1.733 0.775 0.388 0.905 0.667 CB 1.104 22 residues pruned to eliminate duplicates Z: 21 15.834 1.830 0.663 0.560 0.900 0.550 CB 1.220 21 residues pruned to eliminate duplicates Z: 26 13.340 1.820 0.778 0.386 0.880 0.520 CB 1.058 26 residues pruned to eliminate duplicates Z: 15 11.401 1.826 0.778 0.523 0.929 0.571 CB 0.987 15 residues pruned to eliminate duplicates Z: 28 17.097 1.778 0.735 0.474 0.926 0.519 CB 1.182 34 residues pruned to eliminate duplicates Z: 11 9.436 1.676 0.624 0.778 1.000 0.700 CB 0.857 9 residues pruned to eliminate duplicates Z: 11 13.792 1.731 0.879 0.867 1.000 0.800 CB 0.981 11 residues pruned to eliminate duplicates Z: 11 5.796 1.573 0.384 0.529 0.800 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 25 12.296 1.748 0.477 0.541 0.875 0.667 CB 1.067 25 residues pruned to eliminate duplicates Z: 35 17.141 1.752 0.695 0.508 0.882 0.618 CB 1.113 35 residues pruned to eliminate duplicates Z: 33 16.296 1.822 0.646 0.421 0.875 0.562 CB 1.193 33 residues pruned to eliminate duplicates Z: 6 6.064 1.501 0.961 0.777 0.800 0.800 CB 0.902 6 residues pruned to eliminate duplicates Z: 14 11.214 1.598 0.826 0.767 0.846 0.615 CB 0.994 14 residues pruned to eliminate duplicates Z: 22 16.161 1.778 0.699 0.660 0.952 0.810 CB 1.056 22 residues pruned to eliminate duplicates Z: 14 9.145 1.570 0.448 0.786 0.846 0.769 CB 1.025 14 residues pruned to eliminate duplicates Z: 24 16.601 1.674 0.709 0.667 1.000 0.696 CB 1.037 41 residues pruned to eliminate duplicates Z: 21 12.621 1.672 0.834 0.541 0.850 0.650 CB 1.040 21 residues pruned to eliminate duplicates Z: 22 14.110 1.698 0.724 0.571 0.905 0.619 CB 1.085 22 residues pruned to eliminate duplicates Z: 9 3.917 1.355 0.516 0.370 0.750 0.125 N 1.033 Z: 9 7.538 1.565 0.384 0.699 0.875 0.500 N 1.173 7 residues pruned to eliminate duplicates Z: 7 4.859 1.590 0.747 0.646 0.500 0.167 N 1.246 7 residues pruned to eliminate duplicates Z: 10 6.391 1.573 0.518 0.442 0.778 0.222 CB 1.218 11 residues pruned to eliminate duplicates Z: 10 4.538 1.467 0.231 0.624 0.778 0.333 CB 0.958 12 residues pruned to eliminate duplicates Z: 20 11.055 1.535 0.864 0.815 0.737 0.263 CB 0.915 8 residues pruned to eliminate duplicates Z: 10 10.853 1.469 0.544 0.828 1.000 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 12 10.185 1.648 0.862 0.481 0.818 0.545 CB 1.247 7 residues pruned to eliminate duplicates Z: 40 17.638 1.649 0.657 0.522 0.897 0.538 CB 1.127 65 residues pruned to eliminate duplicates Z: 13 12.355 1.789 0.708 0.508 0.917 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 9 7.277 1.846 0.648 0.260 0.875 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 6.786 1.631 0.814 0.346 1.000 0.857 N 1.024 8 residues pruned to eliminate duplicates Z: 11 10.320 1.661 0.739 0.373 1.000 0.700 N 1.294 11 residues pruned to eliminate duplicates Z: 10 6.011 1.743 0.523 0.251 0.778 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 13 6.138 1.714 0.308 0.340 0.833 0.500 N 1.129 13 residues pruned to eliminate duplicates Z: 17 8.516 1.733 0.513 0.306 0.812 0.438 N 1.240 17 residues pruned to eliminate duplicates Z: 20 8.732 1.653 0.683 0.228 0.737 0.316 N 1.342 20 residues pruned to eliminate duplicates Z: 34 16.257 1.743 0.600 0.487 0.879 0.545 CB 1.170 33 residues pruned to eliminate duplicates Z: 7 6.824 1.518 0.548 0.422 1.000 0.667 CA 1.287 7 residues pruned to eliminate duplicates Z: 16 12.869 1.679 0.585 0.593 0.933 0.733 CB 1.224 17 residues pruned to eliminate duplicates Z: 6 2.095 1.460 0.161 0.600 1.000 0.800 CB 0.503 6 residues pruned to eliminate duplicates Z: 19 11.813 1.773 0.431 0.462 0.833 0.667 CB 1.369 19 residues pruned to eliminate duplicates Z: 18 13.166 1.788 0.449 0.478 0.941 0.588 CB 1.338 18 residues pruned to eliminate duplicates Z: 6 2.220 1.358 0.104 0.466 0.800 0.400 O 0.857 Z: 7 2.639 1.187 0.513 0.335 0.833 0.333 CB 0.863 7 residues pruned to eliminate duplicates Z: 12 12.609 1.824 0.862 0.436 0.818 0.727 CB 1.462 14 residues pruned to eliminate duplicates Z: 7 3.398 1.365 0.519 0.283 0.833 0.333 CB 1.025 7 residues pruned to eliminate duplicates Z: 14 7.521 1.815 0.554 0.284 0.846 0.385 CB 1.114 14 residues pruned to eliminate duplicates Z: 6 3.067 2.030 0.123 0.100 0.800 0.200 CB 1.253 4 residues pruned to eliminate duplicates Z: 7 3.049 1.170 0.770 0.485 0.833 0.500 N 0.733 7 residues pruned to eliminate duplicates Z: 23 15.887 1.712 0.590 0.653 1.000 0.727 CB 1.079 24 residues pruned to eliminate duplicates Z: 12 11.832 1.733 0.382 0.710 1.000 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 19 13.624 1.787 0.524 0.622 1.000 0.778 CB 1.051 19 residues pruned to eliminate duplicates Z: 8 12.761 1.721 0.589 0.851 1.000 0.857 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 7.161 1.733 0.352 0.704 0.833 0.500 CB 1.244 7 residues pruned to eliminate duplicates Z: 27 9.873 1.623 0.564 0.465 0.923 0.577 CB 0.856 27 residues pruned to eliminate duplicates Z: 15 10.971 1.717 0.583 0.611 0.929 0.714 CB 1.046 15 residues pruned to eliminate duplicates Z: 24 13.434 1.673 0.762 0.632 0.957 0.652 CB 0.877 24 residues pruned to eliminate duplicates Z: 29 12.922 1.614 0.885 0.511 0.893 0.571 CB 0.889 25 residues pruned to eliminate duplicates Z: 10 12.682 1.627 0.711 0.849 0.889 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 12 11.091 1.616 0.634 0.681 0.909 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 12 13.719 1.660 0.724 0.761 1.000 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 11 5.910 1.472 0.327 0.444 0.900 0.400 N 1.126 6 1.834 1.231 0.903 0.227 0.800 0.400 N 0.603 ? Z: 6 3.214 1.305 0.510 0.386 0.800 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 8 11.152 1.702 0.817 0.673 0.857 0.857 CB 1.355 8 residues pruned to eliminate duplicates Z: 23 18.764 1.742 0.747 0.557 0.909 0.591 CB 1.368 19 residues pruned to eliminate duplicates Z: 7 6.399 1.432 0.868 0.460 1.000 0.667 CA 1.017 7 residues pruned to eliminate duplicates Z: 21 16.708 1.752 0.772 0.593 0.900 0.550 CB 1.223 21 residues pruned to eliminate duplicates Z: 21 22.142 1.849 0.767 0.589 0.950 0.750 N 1.465 21 residues pruned to eliminate duplicates Z: 29 17.828 1.731 0.688 0.553 0.857 0.500 CB 1.278 41 residues pruned to eliminate duplicates Z: 6 3.168 1.523 0.491 0.383 0.600 0.200 O 1.178 6 residues pruned to eliminate duplicates Z: 23 17.635 1.756 0.584 0.681 0.955 0.727 CB 1.200 23 residues pruned to eliminate duplicates Z: 23 19.988 1.782 0.633 0.533 1.000 0.636 N 1.418 23 residues pruned to eliminate duplicates Z: 24 14.919 1.725 0.742 0.447 0.826 0.522 CB 1.324 24 residues pruned to eliminate duplicates Z: 21 20.147 1.843 0.653 0.589 0.950 0.750 CB 1.430 21 residues pruned to eliminate duplicates Z: 22 14.083 1.681 0.630 0.473 0.857 0.619 N 1.346 22 residues pruned to eliminate duplicates Z: 22 16.714 1.791 0.436 0.565 0.952 0.619 CB 1.399 22 residues pruned to eliminate duplicates Z: 14 17.825 1.899 0.667 0.664 0.923 0.846 N 1.454 14 residues pruned to eliminate duplicates Z: 18 19.760 1.738 0.845 0.673 0.941 0.647 N 1.354 18 residues pruned to eliminate duplicates Z: 24 19.334 1.807 0.674 0.706 0.913 0.739 CB 1.211 24 residues pruned to eliminate duplicates Z: 26 21.246 1.849 0.750 0.642 0.920 0.800 CB 1.250 26 residues pruned to eliminate duplicates Z: 22 20.716 1.870 0.515 0.709 1.000 0.762 CB 1.319 22 residues pruned to eliminate duplicates Z: 31 16.725 1.698 0.736 0.511 0.867 0.567 CB 1.182 31 residues pruned to eliminate duplicates Z: 23 21.314 1.824 0.785 0.634 0.955 0.773 CB 1.290 23 residues pruned to eliminate duplicates Z: 9 4.506 1.612 0.379 0.542 0.875 0.375 CB 0.786 Z: 19 12.776 1.709 0.603 0.898 0.778 0.500 CB 1.011 28 residues pruned to eliminate duplicates Z: 30 22.931 1.827 0.835 0.644 0.897 0.655 CB 1.238 30 residues pruned to eliminate duplicates Z: 19 15.138 1.761 0.495 0.876 0.833 0.722 CB 1.182 15 residues pruned to eliminate duplicates Z: 10 7.676 1.689 0.496 0.722 0.778 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 19 6.917 1.598 0.797 0.539 0.667 0.389 CB 0.819 19 residues pruned to eliminate duplicates Z: 36 26.359 1.754 0.725 0.743 0.886 0.686 CB 1.338 36 residues pruned to eliminate duplicates Z: 12 10.642 1.631 0.571 0.813 0.909 0.636 N 1.049 11 residues pruned to eliminate duplicates Z: 18 20.702 1.716 0.765 0.844 0.941 0.529 CB 1.311 17 residues pruned to eliminate duplicates Z: 13 15.125 1.660 0.590 0.836 0.917 0.583 N 1.350 13 residues pruned to eliminate duplicates Z: 14 8.055 1.542 0.754 0.492 0.769 0.308 CB 1.082 14 residues pruned to eliminate duplicates Z: 11 8.122 1.711 0.345 0.770 0.700 0.500 N 1.256 11 residues pruned to eliminate duplicates Z: 10 8.385 1.747 0.488 0.739 0.667 0.444 N 1.302 10 residues pruned to eliminate duplicates Z: 12 11.110 1.513 0.575 0.752 0.909 0.545 N 1.235 12 residues pruned to eliminate duplicates Z: 8 5.084 1.744 0.179 0.655 0.857 0.429 CB 0.944 Z: 6 3.383 1.364 0.325 0.408 0.800 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 9 4.523 1.661 0.362 0.612 0.750 0.500 CB 0.848 9 residues pruned to eliminate duplicates Z: 6 4.656 1.442 1.090 0.398 0.800 0.000 CB 0.961 6 residues pruned to eliminate duplicates Z: 16 11.617 1.875 0.689 0.486 0.933 0.733 CB 1.029 16 residues pruned to eliminate duplicates Z: 22 10.120 1.797 0.687 0.436 0.810 0.476 CB 0.962 22 residues pruned to eliminate duplicates Z: 24 10.075 1.861 0.658 0.377 0.870 0.522 CB 0.893 24 residues pruned to eliminate duplicates Z: 15 8.615 1.737 0.761 0.464 0.857 0.643 CB 0.911 15 residues pruned to eliminate duplicates Z: 15 8.919 1.870 0.606 0.457 0.857 0.571 CB 0.968 15 residues pruned to eliminate duplicates Z: 19 9.851 1.774 0.393 0.503 0.889 0.500 CB 1.054 19 residues pruned to eliminate duplicates Z: 15 9.672 1.809 0.584 0.564 0.929 0.786 CB 0.913 15 residues pruned to eliminate duplicates Z: 20 10.140 1.874 0.547 0.394 0.789 0.474 CB 1.137 20 residues pruned to eliminate duplicates Z: 23 10.767 1.782 0.657 0.411 0.773 0.545 CB 1.105 23 residues pruned to eliminate duplicates Z: 22 15.115 1.840 0.665 0.557 0.952 0.667 CB 1.070 22 residues pruned to eliminate duplicates Z: 10 6.672 1.840 0.485 0.450 0.889 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 33 16.220 1.794 0.499 0.546 0.875 0.688 CB 1.164 33 residues pruned to eliminate duplicates Z: 14 14.239 1.831 0.554 0.749 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 16 15.142 1.800 0.494 0.620 1.000 0.733 CB 1.298 16 residues pruned to eliminate duplicates Z: 22 16.768 1.753 0.525 0.707 0.905 0.571 CB 1.253 22 residues pruned to eliminate duplicates Z: 14 16.410 1.868 0.592 0.714 1.000 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 18 17.976 1.837 0.596 0.700 0.941 0.706 CB 1.317 18 residues pruned to eliminate duplicates Z: 18 18.381 1.856 0.623 0.781 0.941 0.882 CB 1.228 18 residues pruned to eliminate duplicates Z: 18 17.564 1.817 0.530 0.724 1.000 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 23 19.105 1.777 0.691 0.592 0.864 0.545 N 1.437 23 residues pruned to eliminate duplicates Z: 14 21.778 1.922 0.820 0.772 0.923 0.615 CB 1.471 14 residues pruned to eliminate duplicates Z: 18 20.151 1.806 0.671 0.727 0.941 0.706 CB 1.403 18 residues pruned to eliminate duplicates Z: 18 20.052 1.807 0.694 0.713 1.000 0.647 CB 1.309 18 residues pruned to eliminate duplicates Z: 33 20.609 1.805 0.575 0.567 0.906 0.656 CB 1.325 33 residues pruned to eliminate duplicates Z: 26 17.362 1.735 0.607 0.674 0.920 0.760 CB 1.153 26 residues pruned to eliminate duplicates Z: 35 24.114 1.811 0.644 0.685 0.971 0.647 CB 1.208 35 residues pruned to eliminate duplicates Z: 34 24.704 1.858 0.587 0.697 0.939 0.667 CB 1.297 34 residues pruned to eliminate duplicates Z: 36 22.146 1.787 0.712 0.652 0.943 0.629 CB 1.126 36 residues pruned to eliminate duplicates Z: 37 22.511 1.815 0.686 0.650 0.944 0.639 CB 1.129 37 residues pruned to eliminate duplicates Z: 38 23.797 1.797 0.803 0.637 0.892 0.622 CB 1.191 38 residues pruned to eliminate duplicates Z: 35 25.581 1.838 0.724 0.683 0.941 0.676 CB 1.244 35 residues pruned to eliminate duplicates Z: 12 8.771 1.771 0.749 0.479 0.818 0.364 CB 1.066 31 residues pruned to eliminate duplicates Z: 10 7.416 1.626 0.648 0.703 0.889 0.444 CB 0.863 10 residues pruned to eliminate duplicates Z: 16 9.107 1.780 0.351 0.451 0.933 0.600 CB 1.102 16 residues pruned to eliminate duplicates Z: 34 22.733 1.811 0.773 0.647 0.909 0.788 CB 1.182 34 residues pruned to eliminate duplicates Z: 19 10.039 1.739 0.594 0.453 0.833 0.556 CB 1.074 19 residues pruned to eliminate duplicates Z: 34 28.752 1.864 0.787 0.695 0.970 0.667 CB 1.297 34 residues pruned to eliminate duplicates Z: 16 10.187 1.812 0.565 0.493 0.867 0.467 CB 1.078 16 residues pruned to eliminate duplicates Z: 14 11.193 1.836 0.920 0.456 0.846 0.385 CB 1.089 14 residues pruned to eliminate duplicates Z: 9 12.225 1.954 1.172 0.673 0.750 0.500 CB 1.157 Z: 6 3.505 1.461 0.593 0.366 0.800 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 14 12.828 1.841 0.812 0.520 0.846 0.615 CB 1.236 23 residues pruned to eliminate duplicates Z: 15 7.116 1.547 0.227 0.578 0.857 0.357 CB 1.085 15 residues pruned to eliminate duplicates Z: 15 6.559 1.579 0.256 0.489 0.786 0.286 CB 1.138 15 residues pruned to eliminate duplicates Z: 11 6.714 1.634 0.564 0.622 0.800 0.400 CB 0.926 11 residues pruned to eliminate duplicates Z: 15 8.546 1.454 0.723 0.763 0.786 0.429 CB 0.919 15 residues pruned to eliminate duplicates Z: 12 7.552 1.436 0.625 0.827 0.818 0.455 CB 0.899 12 residues pruned to eliminate duplicates Z: 30 17.343 1.683 0.598 0.680 0.862 0.690 CB 1.177 30 residues pruned to eliminate duplicates Z: 12 9.316 1.593 0.584 0.793 0.909 0.636 CB 0.947 12 residues pruned to eliminate duplicates Z: 16 9.085 1.543 0.540 0.690 0.867 0.533 CB 0.958 16 residues pruned to eliminate duplicates Z: 13 8.877 1.598 0.582 0.824 0.833 0.667 CB 0.918 13 residues pruned to eliminate duplicates Z: 16 9.151 1.502 0.586 0.652 0.867 0.600 CB 0.994 16 residues pruned to eliminate duplicates Z: 17 7.955 1.487 0.653 0.706 0.875 0.750 CB 0.767 17 residues pruned to eliminate duplicates Z: 18 8.719 1.520 0.699 0.693 0.824 0.588 CB 0.833 17 residues pruned to eliminate duplicates Z: 13 13.599 1.568 0.670 0.902 1.000 0.833 CB 1.069 14 residues pruned to eliminate duplicates Z: 20 15.487 1.571 0.599 0.860 1.000 0.789 CB 1.040 20 residues pruned to eliminate duplicates Z: 16 10.839 1.560 0.579 0.703 0.933 0.600 CB 1.013 16 residues pruned to eliminate duplicates Z: 13 8.277 1.524 0.669 0.778 0.917 0.750 CB 0.802 13 residues pruned to eliminate duplicates Z: 17 6.346 1.650 0.399 0.365 0.750 0.562 CB 1.060 Z: 6 4.191 1.506 1.035 0.279 0.800 0.400 N 0.981 6 residues pruned to eliminate duplicates Z: 17 11.089 1.753 0.317 0.607 0.938 0.750 CB 1.157 47 residues pruned to eliminate duplicates Z: 13 10.742 1.897 0.314 0.572 0.917 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 14 6.925 1.788 0.194 0.451 0.769 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 14 10.091 1.841 0.271 0.522 0.923 0.462 CB 1.268 14 residues pruned to eliminate duplicates Z: 17 8.122 1.756 0.367 0.449 0.688 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 13 8.859 1.888 0.295 0.516 0.833 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 14 7.950 1.853 0.366 0.463 0.769 0.538 CB 1.175 14 residues pruned to eliminate duplicates Z: 21 14.448 1.757 0.395 0.649 1.000 0.750 CB 1.147 21 residues pruned to eliminate duplicates Z: 27 14.147 1.641 0.580 0.593 0.885 0.577 CB 1.107 27 residues pruned to eliminate duplicates Z: 13 6.585 1.408 0.725 0.503 0.833 0.583 CB 0.937 Z: 12 7.412 1.357 0.566 0.825 0.909 0.636 CB 0.873 14 residues pruned to eliminate duplicates Z: 9 10.175 1.431 0.693 0.850 1.000 0.875 CB 1.100 9 residues pruned to eliminate duplicates Z: 10 8.905 1.530 0.617 0.639 1.000 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 11 8.730 1.498 0.598 0.620 0.900 0.600 N 1.145 11 residues pruned to eliminate duplicates Z: 10 7.690 1.542 0.472 0.632 0.889 0.556 N 1.122 10 residues pruned to eliminate duplicates Z: 31 12.912 1.562 0.591 0.689 0.933 0.700 CB 0.855 38 residues pruned to eliminate duplicates Z: 8 5.957 1.495 0.461 0.789 0.857 0.571 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 4.405 1.502 0.291 0.795 0.833 0.667 CB 0.859 7 residues pruned to eliminate duplicates Z: 17 10.310 1.663 0.457 0.493 0.875 0.562 CB 1.224 19 residues pruned to eliminate duplicates Z: 9 6.967 1.318 0.599 0.828 1.000 0.625 CB 0.880 9 residues pruned to eliminate duplicates Z: 20 10.241 1.557 0.642 0.493 0.842 0.632 CB 1.099 20 residues pruned to eliminate duplicates Z: 17 11.637 1.638 0.517 0.515 0.938 0.562 CB 1.230 17 residues pruned to eliminate duplicates Z: 13 7.577 1.676 0.279 0.488 0.917 0.417 CB 1.127 13 residues pruned to eliminate duplicates Z: 13 8.253 1.683 0.348 0.472 0.917 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 14 8.107 1.665 0.323 0.482 0.846 0.462 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 6.477 1.580 0.291 0.395 0.857 0.500 CB 1.106 15 residues pruned to eliminate duplicates Z: 10 7.009 1.522 0.754 0.401 1.000 0.667 CB 0.972 10 residues pruned to eliminate duplicates Z: 18 9.235 1.581 0.617 0.440 0.824 0.294 CB 1.131 18 residues pruned to eliminate duplicates Z: 11 11.352 1.748 0.512 0.583 1.000 0.600 CB 1.253 11 residues pruned to eliminate duplicates Z: 12 6.005 1.666 0.217 0.474 0.909 0.364 CB 1.009 12 residues pruned to eliminate duplicates Z: 11 11.380 1.796 0.598 0.493 1.000 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 6.385 1.645 0.287 0.421 0.909 0.545 CB 1.086 12 residues pruned to eliminate duplicates Z: 17 6.964 1.637 0.453 0.354 0.750 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 24 8.792 1.572 0.497 0.489 0.783 0.478 CB 1.007 36 residues pruned to eliminate duplicates Z: 20 12.359 1.607 0.383 0.780 0.895 0.579 CB 1.114 20 residues pruned to eliminate duplicates Z: 8 2.603 1.433 0.306 0.262 0.714 0.286 CB 0.966 8 residues pruned to eliminate duplicates Z: 11 7.126 1.559 0.384 0.679 0.800 0.300 CB 1.108 11 residues pruned to eliminate duplicates Z: 15 10.109 1.659 0.261 0.672 0.857 0.357 CB 1.286 15 residues pruned to eliminate duplicates Z: 14 5.263 1.564 0.497 0.454 0.615 0.385 CB 1.062 14 residues pruned to eliminate duplicates Z: 24 6.002 1.586 0.234 0.325 0.826 0.348 CB 0.939 24 residues pruned to eliminate duplicates Z: 17 15.942 1.674 0.570 0.796 1.000 0.688 CB 1.170 17 residues pruned to eliminate duplicates Z: 17 14.216 1.629 0.431 0.862 0.938 0.562 CB 1.194 17 residues pruned to eliminate duplicates Z: 16 14.873 1.692 0.531 0.783 0.933 0.533 CB 1.238 16 residues pruned to eliminate duplicates Z: 14 14.149 1.713 0.575 0.878 1.000 0.615 CB 1.055 14 residues pruned to eliminate duplicates Z: 18 14.500 1.653 0.536 0.844 0.941 0.647 CB 1.095 18 residues pruned to eliminate duplicates Z: 16 9.274 1.669 0.399 0.779 0.733 0.400 CB 1.094 16 residues pruned to eliminate duplicates Z: 10 11.452 1.756 0.553 0.736 0.778 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 16 17.303 1.711 0.649 0.850 1.000 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 18 11.326 1.668 0.618 0.682 0.941 0.353 CB 0.915 18 residues pruned to eliminate duplicates Z: 16 16.788 1.667 0.660 0.820 1.000 0.267 CB 1.186 16 residues pruned to eliminate duplicates Z: 17 11.637 1.631 0.804 0.791 0.750 0.375 CB 1.021 17 residues pruned to eliminate duplicates Z: 14 14.646 1.718 0.720 0.860 0.923 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 16 13.916 1.831 0.740 0.490 0.867 0.533 N 1.315 23 residues pruned to eliminate duplicates Z: 16 13.573 1.874 0.582 0.456 0.933 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 16 17.195 1.836 0.813 0.529 0.933 0.667 N 1.389 16 residues pruned to eliminate duplicates Z: 6 5.080 1.413 0.911 0.371 0.800 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 16 12.208 1.785 0.639 0.446 0.800 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 16 11.520 1.840 0.610 0.352 0.867 0.533 CB 1.359 16 residues pruned to eliminate duplicates Z: 16 12.925 1.844 0.818 0.357 0.867 0.533 N 1.340 16 residues pruned to eliminate duplicates Z: 15 12.028 1.807 0.735 0.433 0.929 0.500 CB 1.184 15 residues pruned to eliminate duplicates Z: 15 12.708 1.809 0.853 0.499 1.000 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 30 12.946 1.706 0.454 0.511 0.862 0.517 CB 1.112 30 residues pruned to eliminate duplicates Z: 16 12.169 1.819 0.747 0.509 0.800 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 22 8.469 1.492 0.386 0.552 0.762 0.333 CB 1.115 22 residues pruned to eliminate duplicates Z: 24 17.757 1.781 0.622 0.665 0.870 0.783 CB 1.265 25 residues pruned to eliminate duplicates Z: 8 6.426 1.494 0.651 0.637 0.857 0.571 N 1.011 8 residues pruned to eliminate duplicates Z: 29 14.817 1.713 0.514 0.475 0.893 0.679 CB 1.240 29 residues pruned to eliminate duplicates Z: 9 3.961 1.700 -0.154 0.519 0.875 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 15 5.749 1.470 0.391 0.408 0.714 0.357 N 1.159 15 residues pruned to eliminate duplicates Z: 24 11.030 1.733 0.413 0.402 0.826 0.565 CB 1.260 24 residues pruned to eliminate duplicates Z: 29 16.094 1.755 0.452 0.568 0.929 0.571 CB 1.203 29 residues pruned to eliminate duplicates Z: 16 8.329 1.637 0.448 0.700 0.800 0.667 CB 0.945 16 residues pruned to eliminate duplicates Z: 28 19.477 1.773 0.649 0.649 0.963 0.741 CB 1.158 27 residues pruned to eliminate duplicates Z: 23 10.302 1.563 0.355 0.775 0.864 0.682 CB 0.942 23 residues pruned to eliminate duplicates Z: 28 18.357 1.776 0.589 0.629 0.963 0.741 CB 1.151 28 residues pruned to eliminate duplicates Z: 22 11.659 1.629 0.463 0.795 0.857 0.619 CB 0.963 22 residues pruned to eliminate duplicates Z: 15 6.348 1.585 0.237 0.516 0.786 0.429 N 1.084 15 residues pruned to eliminate duplicates Z: 32 14.506 1.655 0.467 0.585 0.871 0.548 CB 1.135 32 residues pruned to eliminate duplicates Z: 14 6.539 1.616 0.599 0.391 0.692 0.385 CB 1.138 14 residues pruned to eliminate duplicates Z: 25 11.315 1.633 0.602 0.423 0.833 0.500 CB 1.149 25 residues pruned to eliminate duplicates Z: 18 9.137 1.685 0.618 0.431 0.765 0.647 CB 1.143 18 residues pruned to eliminate duplicates Z: 9 7.962 1.484 0.394 0.831 1.000 0.750 CB 1.023 9 residues pruned to eliminate duplicates Z: 35 14.610 1.679 0.518 0.496 0.853 0.559 CB 1.157 35 residues pruned to eliminate duplicates Z: 20 8.801 1.694 0.558 0.410 0.737 0.579 CB 1.141 20 residues pruned to eliminate duplicates Z: 32 12.888 1.666 0.453 0.564 0.806 0.645 CB 1.114 32 residues pruned to eliminate duplicates Z: 9 7.051 1.701 0.358 0.514 0.750 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 22 8.031 1.640 0.455 0.308 0.810 0.429 CB 1.122 22 residues pruned to eliminate duplicates Z: 15 5.084 1.676 0.292 0.331 0.714 0.357 CB 1.056 15 residues pruned to eliminate duplicates Z: 29 11.960 1.675 0.365 0.502 0.857 0.643 CB 1.151 29 residues pruned to eliminate duplicates Z: 32 12.875 1.657 0.563 0.557 0.839 0.484 CB 1.007 32 residues pruned to eliminate duplicates Z: 12 9.392 1.733 0.607 0.412 0.909 0.636 CB 1.226 12 residues pruned to eliminate duplicates Z: 24 11.453 1.650 0.571 0.498 0.870 0.565 CB 1.061 24 residues pruned to eliminate duplicates Z: 21 13.612 1.726 0.679 0.517 0.850 0.600 CB 1.215 21 residues pruned to eliminate duplicates Z: 14 9.854 1.724 0.600 0.518 0.923 0.692 CB 1.054 13 residues pruned to eliminate duplicates Z: 6 3.606 1.365 0.791 0.417 0.800 0.800 CB 0.899 6 residues pruned to eliminate duplicates Z: 12 9.226 1.752 0.605 0.697 0.727 0.636 CB 1.136 12 residues pruned to eliminate duplicates Z: 13 10.500 1.776 0.716 0.577 0.750 0.583 CB 1.232 13 residues pruned to eliminate duplicates Z: 14 10.763 1.746 0.702 0.577 0.846 0.538 CB 1.102 14 residues pruned to eliminate duplicates Z: 15 9.091 1.709 0.721 0.478 0.714 0.571 CB 1.182 15 residues pruned to eliminate duplicates Z: 14 11.658 1.675 0.742 0.568 0.923 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 3.584 1.453 0.696 0.285 0.800 0.600 CA 1.035 Z: 14 11.466 1.880 0.522 0.648 0.923 0.923 CB 1.049 20 residues pruned to eliminate duplicates Z: 14 13.994 1.920 0.643 0.665 1.000 0.846 CB 1.056 14 residues pruned to eliminate duplicates Z: 16 15.021 1.866 0.603 0.631 1.000 0.800 CB 1.146 16 residues pruned to eliminate duplicates Z: 17 14.099 1.882 0.495 0.646 1.000 0.875 CB 1.094 17 residues pruned to eliminate duplicates Z: 15 10.541 1.874 0.422 0.550 1.000 0.929 CB 1.007 15 residues pruned to eliminate duplicates Z: 17 8.722 1.807 0.204 0.496 1.000 0.750 CB 1.006 17 residues pruned to eliminate duplicates Z: 10 11.043 1.739 0.722 0.547 0.778 0.667 CB 1.510 10 residues pruned to eliminate duplicates Z: 11 9.545 1.703 0.838 0.577 0.700 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 9 13.272 1.731 0.948 0.739 0.875 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 12.234 1.739 0.783 0.654 0.778 0.667 CB 1.465 10 residues pruned to eliminate duplicates Z: 9 17.497 1.834 1.002 0.782 1.000 0.875 CB 1.314 10 residues pruned to eliminate duplicates Z: 15 13.790 1.669 0.904 0.555 0.857 0.571 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 17.614 1.626 1.154 0.828 1.000 0.889 CB 1.262 15 residues pruned to eliminate duplicates Z: 13 7.935 1.497 0.384 0.865 0.917 0.750 CB 0.883 13 residues pruned to eliminate duplicates Z: 8 5.619 1.541 0.138 0.721 0.857 0.857 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 7.110 1.469 0.486 0.690 0.875 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 10 8.929 1.466 0.604 0.621 1.000 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 16 7.834 1.707 0.408 0.370 0.867 0.467 CB 1.116 16 residues pruned to eliminate duplicates Z: 11 12.283 1.860 0.481 0.550 0.900 0.800 CB 1.493 11 residues pruned to eliminate duplicates Z: 10 10.665 1.874 0.367 0.574 1.000 0.778 CB 1.292 10 residues pruned to eliminate duplicates Z: 15 8.600 1.708 0.320 0.460 0.786 0.714 CB 1.351 15 residues pruned to eliminate duplicates Z: 12 8.562 1.782 0.338 0.441 0.818 0.727 CB 1.406 12 residues pruned to eliminate duplicates Z: 14 11.868 1.715 0.417 0.567 0.923 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 12 7.755 1.778 0.229 0.446 0.818 0.818 CB 1.382 12 residues pruned to eliminate duplicates Z: 19 9.599 1.635 0.478 0.382 0.889 0.611 CB 1.194 19 residues pruned to eliminate duplicates Z: 20 10.357 1.748 0.473 0.472 0.895 0.632 CB 1.061 19 residues pruned to eliminate duplicates Z: 8 10.038 1.816 0.511 0.800 1.000 0.429 CB 1.063 8 residues pruned to eliminate duplicates Z: 19 12.169 1.771 0.443 0.478 0.944 0.500 CB 1.215 19 residues pruned to eliminate duplicates Z: 9 10.283 1.860 0.543 0.769 0.875 0.875 CB 1.141 9 residues pruned to eliminate duplicates Z: 19 10.846 1.705 0.632 0.549 0.833 0.389 CB 1.051 19 residues pruned to eliminate duplicates Z: 16 12.219 1.818 0.661 0.601 0.867 0.600 CB 1.095 16 residues pruned to eliminate duplicates Z: 22 11.918 1.699 0.556 0.424 0.905 0.571 CB 1.177 22 residues pruned to eliminate duplicates Z: 15 12.202 1.804 0.553 0.577 1.000 0.571 CB 1.081 15 residues pruned to eliminate duplicates Z: 28 19.437 1.787 0.681 0.536 0.926 0.556 CB 1.299 29 residues pruned to eliminate duplicates Z: 6 6.472 1.617 0.863 0.375 1.000 0.600 CA 1.098 6 residues pruned to eliminate duplicates Z: 9 12.614 1.788 0.851 0.611 0.875 0.875 CA 1.385 9 residues pruned to eliminate duplicates Z: 13 11.899 1.713 0.905 0.601 0.833 0.500 CB 1.147 13 residues pruned to eliminate duplicates Z: 13 12.483 1.731 0.627 0.566 1.000 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 14 8.794 1.380 0.471 0.720 0.923 0.692 CB 1.067 18 residues pruned to eliminate duplicates Z: 13 9.749 1.501 0.694 0.737 0.833 0.583 CB 1.074 14 residues pruned to eliminate duplicates Z: 13 10.456 1.505 0.709 0.706 0.917 0.583 CB 1.061 13 residues pruned to eliminate duplicates Z: 13 8.872 1.396 0.527 0.681 1.000 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 13 7.664 1.390 0.429 0.635 0.917 0.667 CB 1.071 13 residues pruned to eliminate duplicates Z: 12 7.671 1.379 0.612 0.761 1.000 0.364 CB 0.825 12 residues pruned to eliminate duplicates Z: 26 13.867 1.595 0.504 0.637 0.880 0.680 CB 1.156 25 residues pruned to eliminate duplicates Z: 7 6.092 1.221 0.801 0.792 0.833 0.833 CB 1.051 Z: 6 2.683 1.367 0.255 0.627 0.800 0.400 O 0.775 6 residues pruned to eliminate duplicates Z: 9 6.112 1.534 0.495 0.595 0.750 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 14 4.897 1.438 0.286 0.355 0.846 0.615 CB 1.016 14 residues pruned to eliminate duplicates Z: 14 8.178 1.388 0.656 0.567 0.846 0.615 CB 1.093 12 residues pruned to eliminate duplicates Z: 9 4.407 1.463 0.637 0.711 0.750 0.375 CB 0.716 9 residues pruned to eliminate duplicates Z: 14 5.391 1.431 0.639 0.436 0.692 0.385 CB 0.983 14 residues pruned to eliminate duplicates Z: 10 6.164 1.518 0.542 0.622 0.778 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 7 2.027 1.217 0.326 0.340 0.667 0.333 CB 0.916 Z: 15 8.337 1.362 0.512 0.756 0.857 0.714 CB 1.006 22 residues pruned to eliminate duplicates Z: 11 2.825 1.355 0.502 0.310 0.500 0.300 N 1.084 Z: 7 4.397 1.393 1.136 0.248 0.833 0.500 N 0.968 7 residues pruned to eliminate duplicates Z: 18 14.116 1.697 0.835 0.475 0.824 0.588 CB 1.368 18 residues pruned to eliminate duplicates Z: 15 15.866 1.791 0.906 0.634 0.786 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 10 19.267 1.872 0.920 0.632 1.000 0.556 N 1.579 10 residues pruned to eliminate duplicates Z: 11 10.186 1.874 0.125 0.566 1.000 0.500 N 1.433 11 residues pruned to eliminate duplicates Z: 13 9.184 1.777 0.248 0.476 0.917 0.417 N 1.337 13 residues pruned to eliminate duplicates Z: 13 8.796 1.769 0.083 0.493 0.917 0.500 N 1.456 13 residues pruned to eliminate duplicates Z: 14 11.126 1.751 0.389 0.531 0.846 0.462 CB 1.454 14 residues pruned to eliminate duplicates 686 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 8 D: 7 E: 34 F: 13 G: 23 H: 16 I: 11 J: 7 K: 37 L: 47 M: 8 N: 26 O: 104 P: 7 Q: 38 R: 42 S: 11 T: 14 U: 32 V: 16 W: 17 X: 46 Y: 31 Z: 24 Z: 16 Z: 36 CC for partial structure against native data = 32.40 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2798 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 751 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 11.786 1.859 0.393 0.582 0.933 0.800 CB 1.164 B: 10 6.922 1.809 0.748 0.239 0.778 0.556 CB 1.269 C: 12 10.588 1.942 0.482 0.613 0.818 0.545 CB 1.218 9 residues pruned to eliminate duplicates D: 16 14.777 1.751 0.697 0.633 0.867 0.600 CB 1.307 E: 8 9.476 1.903 0.585 0.728 0.857 0.857 CB 1.127 F: 17 17.998 1.924 0.694 0.490 0.938 0.750 CB 1.488 G: 18 13.211 1.828 0.366 0.553 0.941 0.647 CB 1.295 H: 10 5.731 1.719 0.711 0.398 0.778 0.444 CB 0.930 I: 17 17.192 1.885 0.602 0.629 0.938 0.875 CB 1.344 17 residues pruned to eliminate duplicates J: 14 20.951 1.766 0.975 0.764 1.000 0.769 CB 1.319 16 residues pruned to eliminate duplicates K: 21 17.286 1.932 0.555 0.568 0.900 0.650 CB 1.338 21 residues pruned to eliminate duplicates L: 13 11.090 1.898 0.525 0.641 0.750 0.583 CB 1.292 13 residues pruned to eliminate duplicates M: 13 7.227 1.690 0.490 0.468 0.667 0.583 CB 1.284 N: 15 8.590 1.762 0.360 0.441 0.857 0.786 CB 1.188 O: 14 15.110 1.814 0.631 0.718 0.923 0.769 CB 1.260 14 residues pruned to eliminate duplicates P: 6 6.717 1.640 0.625 0.417 0.800 0.400 CB 1.537 Q: 13 11.831 1.736 0.758 0.626 0.917 0.583 CB 1.085 R: 12 15.773 1.819 0.663 0.875 0.818 0.545 CB 1.398 S: 6 13.544 1.910 0.652 0.795 1.000 1.000 CB 1.482 T: 9 12.038 1.660 0.441 0.896 1.000 0.750 CB 1.275 U: 9 15.467 1.855 0.442 0.894 1.000 0.875 CB 1.466 V: 11 16.547 1.928 0.897 0.646 1.000 0.500 CB 1.248 W: 12 16.759 1.813 0.465 0.882 1.000 0.818 CB 1.377 11 residues pruned to eliminate duplicates X: 13 15.219 1.689 0.510 0.825 1.000 0.750 CB 1.300 Y: 8 13.235 1.844 0.730 0.692 1.000 0.857 CB 1.316 8 residues pruned to eliminate duplicates Z: 11 7.212 1.736 0.888 0.447 0.900 0.600 CB 0.816 Z: 9 6.238 1.678 0.364 0.543 1.000 0.375 CB 0.925 Z: 7 4.979 1.690 0.502 0.408 0.667 0.667 CB 1.323 Z: 8 4.574 1.751 0.288 0.375 0.857 0.714 CB 1.023 7 residues pruned to eliminate duplicates Z: 14 5.154 1.608 0.587 0.213 0.692 0.385 N 1.135 Z: 20 14.313 1.662 0.762 0.599 0.842 0.737 CB 1.212 14 residues pruned to eliminate duplicates Z: 9 5.209 1.393 0.414 0.625 0.750 0.625 CB 1.108 Z: 9 14.159 1.725 1.036 0.705 0.875 0.750 N 1.352 Z: 10 9.225 1.812 0.238 0.821 1.000 0.778 CB 1.038 Z: 19 10.350 1.665 0.457 0.575 0.889 0.722 CB 1.052 8 residues pruned to eliminate duplicates Z: 14 14.864 1.881 0.812 0.519 0.923 0.538 CB 1.286 Z: 18 11.372 1.634 0.404 0.810 0.941 0.824 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 14.745 1.866 0.900 0.754 0.857 0.857 N 1.462 10 residues pruned to eliminate duplicates Z: 9 2.874 1.840 -0.290 0.691 1.000 0.875 CB 0.653 Z: 13 16.782 1.837 0.601 0.807 1.000 0.917 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 12.561 1.792 0.636 0.724 1.000 0.571 CB 1.323 Z: 19 11.605 1.755 0.577 0.543 0.944 0.833 CB 1.004 19 residues pruned to eliminate duplicates Z: 10 7.479 1.590 0.764 0.493 0.778 0.444 N 1.152 8 residues pruned to eliminate duplicates Z: 18 10.933 1.665 0.496 0.832 0.824 0.529 CB 0.971 Z: 10 12.047 1.706 0.433 0.868 1.000 0.889 CB 1.201 Z: 7 7.906 1.770 0.234 0.575 1.000 0.833 CB 1.375 Z: 9 10.803 1.797 0.477 0.497 1.000 0.625 N 1.444 Z: 16 20.839 1.862 0.797 0.708 1.000 0.733 N 1.331 15 residues pruned to eliminate duplicates Z: 8 12.623 2.012 0.397 0.806 0.857 0.571 CB 1.516 10 residues pruned to eliminate duplicates Z: 12 8.902 1.696 0.516 0.538 0.818 0.636 CB 1.229 6 residues pruned to eliminate duplicates Z: 17 12.873 1.850 0.582 0.495 0.875 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 29 12.235 1.884 0.497 0.403 0.786 0.571 CB 1.156 12 residues pruned to eliminate duplicates Z: 6 3.295 1.656 0.470 0.297 0.800 0.400 CB 0.950 Z: 30 12.943 1.813 0.665 0.409 0.862 0.655 CB 1.016 31 residues pruned to eliminate duplicates Z: 20 10.918 1.655 0.389 0.485 0.895 0.632 CB 1.237 15 residues pruned to eliminate duplicates Z: 10 14.440 2.017 0.556 0.761 0.889 0.778 CB 1.368 13 residues pruned to eliminate duplicates Z: 15 17.892 1.890 0.641 0.616 1.000 0.714 N 1.383 15 residues pruned to eliminate duplicates Z: 12 17.524 1.728 0.526 0.892 1.000 0.818 CB 1.440 13 residues pruned to eliminate duplicates Z: 15 16.082 1.672 0.577 0.868 0.929 0.571 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 8.966 1.949 0.306 0.601 0.857 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 11 6.618 1.600 0.493 0.299 0.800 0.300 O 1.370 Z: 12 12.486 1.611 0.549 0.896 0.909 0.818 CB 1.189 Z: 16 13.903 1.855 0.730 0.512 0.800 0.667 CB 1.382 16 residues pruned to eliminate duplicates Z: 10 9.941 1.615 0.705 0.853 0.889 0.778 CB 1.000 9 residues pruned to eliminate duplicates Z: 12 12.213 1.697 0.489 0.827 0.818 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 22 16.943 1.815 0.524 0.603 0.905 0.667 CB 1.339 9 residues pruned to eliminate duplicates Z: 14 11.489 1.840 0.442 0.559 0.923 0.538 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 5.451 1.723 0.236 0.713 0.800 0.800 O 1.180 Z: 8 3.501 1.661 0.312 0.207 0.857 0.429 CB 1.002 Z: 15 6.838 1.737 0.292 0.316 0.786 0.357 CB 1.270 14 residues pruned to eliminate duplicates Z: 6 5.120 1.665 0.231 0.515 1.000 0.400 CB 1.100 Z: 9 4.689 1.808 0.061 0.407 0.750 0.500 CB 1.271 Z: 14 12.328 1.696 0.513 0.856 0.923 0.692 CB 1.065 14 residues pruned to eliminate duplicates Z: 9 11.912 1.711 0.612 0.901 1.000 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 3.752 1.672 -0.030 0.297 1.000 1.000 CB 1.298 Z: 20 16.355 1.733 0.515 0.839 1.000 0.842 CB 1.067 15 residues pruned to eliminate duplicates Z: 16 11.499 1.539 0.390 0.853 0.933 0.800 CB 1.099 Z: 12 8.795 1.762 0.553 0.514 0.727 0.636 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 10.586 1.813 1.000 0.771 0.875 0.875 CB 0.928 Z: 17 12.511 1.775 0.182 0.855 1.000 0.938 CB 1.101 17 residues pruned to eliminate duplicates Z: 6 4.444 1.551 0.560 0.613 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 10 10.453 1.760 0.406 0.755 1.000 0.444 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 8.994 1.668 0.145 0.904 1.000 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 3.002 1.190 0.667 0.697 0.667 0.333 CB 0.774 Z: 12 8.030 1.800 0.105 0.512 0.909 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 11 14.297 1.838 0.560 0.613 1.000 0.800 N 1.417 Z: 8 4.882 1.622 0.434 0.304 0.714 0.571 CB 1.383 Z: 15 11.631 1.772 0.562 0.711 0.857 0.571 CB 1.083 Z: 13 4.468 1.730 0.109 0.423 0.667 0.500 CB 1.092 13 residues pruned to eliminate duplicates Z: 11 7.582 1.632 0.821 0.361 0.900 0.400 CB 1.040 Z: 9 7.661 1.741 0.641 0.324 0.875 0.500 CB 1.314 Z: 13 12.342 1.418 0.523 0.848 1.000 0.667 N 1.224 12 residues pruned to eliminate duplicates Z: 14 10.126 1.791 0.606 0.483 0.846 0.692 CB 1.174 16 residues pruned to eliminate duplicates Z: 8 8.134 1.850 0.574 0.510 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 14 8.955 1.610 0.696 0.382 0.923 0.538 N 1.117 9 residues pruned to eliminate duplicates Z: 15 5.340 1.585 0.477 0.156 0.786 0.571 CB 1.183 13 residues pruned to eliminate duplicates Z: 10 10.188 1.609 0.349 0.913 1.000 1.000 CB 1.107 Z: 25 6.639 1.682 0.595 0.234 0.625 0.333 CB 1.102 11 residues pruned to eliminate duplicates Z: 11 9.106 1.909 0.297 0.599 0.900 0.700 CB 1.176 11 residues pruned to eliminate duplicates Z: 11 10.877 1.724 0.657 0.608 0.800 0.600 CB 1.359 8 residues pruned to eliminate duplicates Z: 15 13.258 1.796 0.682 0.643 1.000 0.857 CB 1.026 13 residues pruned to eliminate duplicates Z: 10 2.727 1.550 -0.055 0.349 0.667 0.444 N 1.097 10 residues pruned to eliminate duplicates Z: 11 11.079 1.657 0.277 0.877 0.900 0.900 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 14.984 1.745 0.881 0.905 1.000 1.000 CB 1.149 Z: 23 15.533 1.721 0.743 0.495 0.864 0.682 CB 1.285 22 residues pruned to eliminate duplicates Z: 9 13.498 1.960 0.654 0.570 1.000 0.625 N 1.377 10 residues pruned to eliminate duplicates Z: 18 11.821 1.793 0.359 0.506 0.941 0.647 CB 1.243 Z: 6 5.371 1.277 0.660 0.733 1.000 0.600 CA 0.919 Z: 11 15.360 1.808 0.698 0.711 1.000 0.900 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 5.745 1.659 0.273 0.460 0.800 0.700 CB 1.120 Z: 6 2.804 1.566 0.472 0.812 1.000 0.800 CB 0.415 Z: 11 12.051 1.924 0.421 0.574 1.000 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 6 3.347 1.498 0.367 0.567 0.600 0.600 CB 1.142 Z: 14 13.108 1.744 0.672 0.669 0.923 0.615 CB 1.155 12 residues pruned to eliminate duplicates Z: 7 3.542 1.616 0.721 0.350 0.500 0.333 O 1.224 Z: 9 7.082 1.497 0.239 0.775 0.875 0.500 N 1.211 Z: 13 5.862 1.786 0.278 0.354 0.667 0.583 CB 1.302 13 residues pruned to eliminate duplicates Z: 23 12.625 1.818 0.712 0.413 0.909 0.682 CB 1.042 23 residues pruned to eliminate duplicates Z: 7 12.295 1.805 0.869 0.880 0.833 0.667 CB 1.293 Z: 8 5.280 1.804 0.317 0.457 0.714 0.571 CB 1.229 Z: 15 15.975 1.782 0.600 0.584 0.929 0.786 CB 1.489 11 residues pruned to eliminate duplicates Z: 9 2.548 1.607 0.089 0.378 0.750 0.375 CB 0.781 7 residues pruned to eliminate duplicates Z: 12 12.243 1.726 0.589 0.672 1.000 0.909 CB 1.148 9 residues pruned to eliminate duplicates Z: 15 18.260 1.895 0.746 0.560 1.000 0.857 CB 1.391 15 residues pruned to eliminate duplicates Z: 12 11.088 1.583 0.389 0.834 1.000 0.909 CB 1.140 12 residues pruned to eliminate duplicates Z: 7 2.273 1.394 -0.032 0.322 1.000 0.667 CB 0.836 7 residues pruned to eliminate duplicates Z: 6 3.407 1.218 0.312 0.836 0.800 0.800 O 0.892 6 residues pruned to eliminate duplicates Z: 17 9.966 1.701 0.447 0.441 0.812 0.500 CB 1.324 4 residues pruned to eliminate duplicates Z: 12 9.282 1.707 0.598 0.586 0.818 0.727 CB 1.155 Z: 16 13.514 1.836 0.542 0.604 0.933 0.800 CB 1.196 18 residues pruned to eliminate duplicates Z: 15 11.091 1.772 0.507 0.581 0.929 0.571 CB 1.106 9 residues pruned to eliminate duplicates Z: 18 11.299 1.734 0.572 0.450 0.882 0.588 CB 1.200 18 residues pruned to eliminate duplicates Z: 24 9.953 1.669 0.521 0.424 0.826 0.478 CB 1.071 18 residues pruned to eliminate duplicates Z: 18 11.833 1.695 0.684 0.593 0.941 0.529 CB 0.978 Z: 22 22.182 1.755 0.650 0.879 0.952 0.667 CB 1.273 17 residues pruned to eliminate duplicates Z: 9 4.264 1.616 0.488 0.407 0.625 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 9 6.744 1.573 0.192 0.718 1.000 0.875 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 9.986 1.700 0.501 0.838 0.875 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 15 6.722 1.636 0.424 0.401 0.714 0.500 CB 1.198 14 residues pruned to eliminate duplicates Z: 10 11.239 1.619 0.248 0.927 1.000 1.000 CB 1.299 10 residues pruned to eliminate duplicates Z: 6 4.441 1.705 0.351 0.537 0.800 0.400 CB 1.039 6 residues pruned to eliminate duplicates Z: 10 6.934 1.552 0.464 0.782 0.778 0.667 CB 1.020 11 residues pruned to eliminate duplicates Z: 15 7.782 1.785 0.343 0.405 0.857 0.429 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 9.014 1.698 0.513 0.483 1.000 0.556 CB 1.190 Z: 11 10.912 1.529 0.399 0.896 1.000 0.900 CB 1.156 11 residues pruned to eliminate duplicates Z: 18 13.702 1.726 0.465 0.557 0.941 0.706 N 1.321 15 residues pruned to eliminate duplicates Z: 9 6.762 1.658 0.504 0.593 0.750 0.375 CB 1.169 9 residues pruned to eliminate duplicates Z: 11 11.513 1.627 0.322 0.826 0.900 0.700 CB 1.418 11 residues pruned to eliminate duplicates Z: 12 8.961 1.586 0.685 0.623 0.818 0.364 CB 1.100 5 residues pruned to eliminate duplicates Z: 16 12.931 1.431 0.480 0.843 0.933 0.800 CB 1.257 16 residues pruned to eliminate duplicates Z: 7 6.646 1.895 -0.006 0.798 1.000 0.833 CB 1.111 Z: 12 3.852 1.500 0.151 0.300 0.818 0.364 N 1.028 11 residues pruned to eliminate duplicates Z: 13 16.127 1.866 0.652 0.773 0.917 0.667 CB 1.294 15 residues pruned to eliminate duplicates Z: 11 15.668 1.852 0.406 0.851 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 14 5.598 1.634 0.602 0.382 0.692 0.615 CB 0.972 11 residues pruned to eliminate duplicates Z: 10 8.182 1.509 0.560 0.859 0.889 0.778 CB 0.959 8 residues pruned to eliminate duplicates Z: 12 9.829 1.636 0.849 0.479 0.818 0.636 N 1.223 12 residues pruned to eliminate duplicates Z: 10 8.236 1.680 0.430 0.488 0.889 0.556 CB 1.301 Z: 16 12.551 1.773 0.563 0.525 0.867 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 9 12.942 1.698 0.466 0.855 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 16 13.618 1.769 0.768 0.533 0.867 0.667 CB 1.255 15 residues pruned to eliminate duplicates Z: 11 3.109 1.651 0.210 0.254 0.700 0.300 CB 0.933 11 residues pruned to eliminate duplicates Z: 11 10.069 1.630 0.497 0.789 0.900 0.700 CB 1.125 11 residues pruned to eliminate duplicates Z: 17 11.932 1.837 0.442 0.599 0.938 0.688 CB 1.093 17 residues pruned to eliminate duplicates Z: 19 11.520 1.578 0.476 0.802 0.889 0.500 CB 1.008 12 residues pruned to eliminate duplicates Z: 8 10.637 1.748 0.222 0.860 1.000 0.857 O 1.384 7 residues pruned to eliminate duplicates Z: 20 15.903 1.612 0.721 0.886 1.000 0.789 CB 0.949 Z: 6 4.262 1.665 0.129 0.547 0.800 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 17 12.806 1.707 0.427 0.856 0.938 0.812 CB 1.034 18 residues pruned to eliminate duplicates Z: 13 14.379 1.818 0.535 0.653 1.000 0.833 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 5.445 1.386 0.448 0.778 0.700 0.700 CB 0.959 11 residues pruned to eliminate duplicates Z: 10 4.426 1.643 0.310 0.438 0.889 0.556 CB 0.822 8 residues pruned to eliminate duplicates Z: 8 7.421 1.684 0.630 0.486 0.857 0.571 CB 1.209 Z: 15 10.068 1.696 0.637 0.450 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 7 4.219 1.690 0.422 0.313 0.833 0.333 N 1.058 Z: 11 10.851 1.622 0.480 0.784 0.800 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 8 4.755 1.502 0.654 0.544 0.714 0.143 CB 0.970 Z: 8 5.330 1.610 0.614 0.283 0.857 0.429 CB 1.156 Z: 8 5.375 1.634 0.135 0.846 0.857 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 5.154 1.661 0.339 0.836 1.000 1.000 CB 0.775 6 residues pruned to eliminate duplicates Z: 12 9.009 1.560 0.261 0.804 1.000 0.545 CB 1.060 10 residues pruned to eliminate duplicates Z: 11 6.852 1.489 0.606 0.629 0.700 0.400 CB 1.146 Z: 6 2.318 1.606 0.071 0.370 0.600 0.400 CB 1.155 Z: 6 5.456 1.464 0.797 0.686 1.000 0.400 CB 0.782 Z: 7 5.376 1.597 0.413 0.578 0.833 0.667 CB 1.082 Z: 11 12.862 1.589 0.975 0.796 1.000 0.700 CB 1.000 9 residues pruned to eliminate duplicates Z: 7 12.021 1.967 0.705 0.744 0.833 0.833 CB 1.411 7 residues pruned to eliminate duplicates Z: 8 4.498 1.382 0.421 0.636 0.714 0.571 N 1.067 Z: 26 14.659 1.787 0.566 0.553 0.880 0.480 CB 1.131 24 residues pruned to eliminate duplicates Z: 8 4.210 1.583 0.180 0.354 0.857 0.714 CB 1.163 Z: 17 13.607 1.711 0.394 0.783 1.000 0.625 CB 1.112 18 residues pruned to eliminate duplicates Z: 10 14.112 1.697 1.140 0.627 0.889 0.889 CB 1.293 10 residues pruned to eliminate duplicates Z: 23 11.038 1.622 0.660 0.540 0.727 0.455 CB 1.155 33 residues pruned to eliminate duplicates Z: 6 5.238 1.760 0.193 0.701 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 11 10.499 1.526 0.317 0.921 1.000 1.000 CB 1.162 11 residues pruned to eliminate duplicates Z: 9 10.093 1.715 0.429 0.843 1.000 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 15 10.368 1.856 0.329 0.505 0.857 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 6 7.806 1.729 0.388 0.768 1.000 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 14 10.888 1.752 0.355 0.617 0.923 0.923 N 1.234 14 residues pruned to eliminate duplicates Z: 10 5.120 1.676 0.599 0.642 0.778 0.556 CB 0.717 Z: 15 12.334 1.727 0.461 0.810 1.000 0.571 CB 0.997 14 residues pruned to eliminate duplicates Z: 7 2.288 1.482 0.115 0.526 0.833 0.667 CB 0.661 7 residues pruned to eliminate duplicates Z: 9 3.251 1.444 0.633 0.260 0.625 0.250 N 1.027 Z: 6 5.948 1.526 0.722 0.677 0.800 0.600 CB 1.075 Z: 19 10.333 1.681 0.308 0.499 0.944 0.278 CB 1.174 19 residues pruned to eliminate duplicates Z: 10 4.789 1.644 0.632 0.325 0.667 0.556 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 6.679 1.617 0.914 0.392 0.833 0.667 N 1.185 5 residues pruned to eliminate duplicates Z: 9 10.929 1.871 0.767 0.643 0.750 0.750 CB 1.363 10 residues pruned to eliminate duplicates Z: 7 2.470 1.387 0.206 0.259 0.833 0.667 CB 0.954 Z: 27 10.098 1.610 0.600 0.459 0.846 0.423 CB 0.948 Z: 14 3.958 1.591 0.867 0.139 0.615 0.231 CB 0.939 14 residues pruned to eliminate duplicates 6 1.897 1.253 0.496 0.636 0.800 0.800 CB 0.498 ? Z: 6 6.027 1.619 0.806 0.463 0.800 0.600 O 1.198 Z: 13 10.065 1.847 0.487 0.443 0.833 0.500 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 12.287 1.644 0.567 0.823 0.909 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 21 22.157 1.785 0.654 0.880 1.000 0.650 CB 1.216 21 residues pruned to eliminate duplicates Z: 7 2.252 1.459 0.193 0.364 0.667 0.500 CB 0.916 Z: 10 15.774 1.690 1.344 0.755 1.000 0.889 CB 1.057 9 residues pruned to eliminate duplicates Z: 9 5.069 1.509 0.415 0.402 0.875 0.250 O 1.063 8 residues pruned to eliminate duplicates Z: 19 5.165 1.535 0.769 0.192 0.667 0.333 N 0.972 Z: 7 8.957 1.832 0.950 0.610 0.833 0.667 CB 1.107 39 residues pruned to eliminate duplicates Z: 9 2.309 1.458 0.422 0.188 0.500 0.500 N 1.144 Z: 12 14.090 1.802 0.532 0.725 1.000 1.000 CB 1.256 12 residues pruned to eliminate duplicates Z: 8 6.096 1.682 0.674 0.783 1.000 0.857 CB 0.638 Z: 8 2.412 1.693 0.344 0.364 0.571 0.429 CB 0.812 8 residues pruned to eliminate duplicates Z: 22 17.087 1.741 0.505 0.788 0.952 0.619 CB 1.159 22 residues pruned to eliminate duplicates Z: 9 2.234 1.440 0.621 0.185 0.500 0.375 N 0.989 Z: 12 7.027 1.716 0.759 0.290 0.636 0.273 N 1.396 5 residues pruned to eliminate duplicates Z: 8 8.022 1.706 0.651 0.554 0.714 0.286 N 1.431 8 residues pruned to eliminate duplicates Z: 6 4.730 1.503 0.871 0.299 0.800 0.600 CB 1.177 Z: 9 4.343 1.683 0.189 0.400 0.750 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 14 8.335 1.623 0.520 0.773 0.923 0.462 CB 0.797 14 residues pruned to eliminate duplicates Z: 11 12.942 1.844 0.539 0.705 1.000 1.000 CB 1.197 11 residues pruned to eliminate duplicates Z: 15 9.961 1.730 0.459 0.487 0.857 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 14 4.689 1.424 0.554 0.217 0.692 0.308 O 1.185 Z: 11 7.141 1.728 0.076 0.471 0.900 0.400 N 1.389 Z: 7 4.201 1.703 0.283 0.476 0.667 0.500 CB 1.206 Z: 9 5.259 1.649 0.471 0.416 0.750 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 11 6.804 1.331 0.524 0.801 0.900 0.700 CB 0.906 8 residues pruned to eliminate duplicates Z: 10 4.825 1.608 0.302 0.346 0.778 0.333 CA 1.167 10 residues pruned to eliminate duplicates Z: 16 10.375 1.456 0.369 0.857 0.933 0.667 CB 1.062 16 residues pruned to eliminate duplicates Z: 21 22.065 1.728 0.729 0.892 1.000 0.700 CB 1.186 21 residues pruned to eliminate duplicates Z: 16 11.692 1.679 0.393 0.755 0.933 0.733 CB 1.101 16 residues pruned to eliminate duplicates Z: 18 12.521 1.823 0.732 0.513 0.882 0.647 CB 1.077 18 residues pruned to eliminate duplicates Z: 6 7.752 1.724 0.305 0.832 0.800 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 8 8.389 1.578 0.471 0.681 1.000 0.857 N 1.157 Z: 12 3.610 1.560 0.160 0.819 0.909 0.818 CB 0.502 Z: 16 6.641 1.499 0.814 0.448 0.800 0.400 CB 0.831 16 residues pruned to eliminate duplicates Z: 19 14.738 1.598 0.515 0.853 1.000 0.722 CB 1.061 19 residues pruned to eliminate duplicates Z: 9 8.294 1.345 0.378 0.824 1.000 0.625 CB 1.195 8 residues pruned to eliminate duplicates Z: 10 6.257 1.562 0.332 0.767 0.889 0.444 CB 0.890 10 residues pruned to eliminate duplicates Z: 15 6.061 1.654 0.396 0.332 0.857 0.500 CB 0.984 15 residues pruned to eliminate duplicates Z: 6 4.741 1.477 0.090 0.506 1.000 0.400 CA 1.308 Z: 10 6.802 1.497 0.541 0.492 0.889 0.667 N 1.114 Z: 15 11.474 1.710 0.696 0.901 0.857 0.500 CB 0.880 15 residues pruned to eliminate duplicates Z: 9 7.965 1.568 0.759 0.588 0.750 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 16 11.484 1.608 0.343 0.896 1.000 0.867 CB 0.984 14 residues pruned to eliminate duplicates Z: 22 11.133 1.768 0.715 0.370 0.857 0.619 CB 1.074 22 residues pruned to eliminate duplicates Z: 15 9.371 1.821 0.587 0.357 0.857 0.786 CB 1.180 11 residues pruned to eliminate duplicates Z: 6 4.291 1.772 0.188 0.325 0.800 0.600 CB 1.381 Z: 13 6.890 1.591 0.406 0.418 0.833 0.583 CB 1.163 17 residues pruned to eliminate duplicates Z: 20 7.171 1.578 0.379 0.432 0.737 0.526 CB 1.102 20 residues pruned to eliminate duplicates Z: 10 6.045 1.575 0.531 0.819 0.889 0.778 CB 0.713 6 residues pruned to eliminate duplicates Z: 7 3.146 1.689 0.153 0.633 0.833 0.667 CB 0.699 Z: 10 10.527 1.623 1.024 0.555 0.778 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 6 4.298 1.402 0.460 0.589 1.000 0.800 CB 0.863 Z: 9 6.666 1.498 0.868 0.428 0.875 0.500 CB 1.037 9 residues pruned to eliminate duplicates Z: 7 2.672 1.498 0.256 0.420 0.500 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 19 9.557 1.476 0.419 0.785 0.833 0.722 CB 1.005 18 residues pruned to eliminate duplicates Z: 10 7.173 1.546 0.590 0.855 0.889 0.778 CB 0.808 10 residues pruned to eliminate duplicates Z: 9 10.572 1.719 0.655 0.899 1.000 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 13 11.916 1.656 0.563 0.841 0.917 0.833 CB 1.081 13 residues pruned to eliminate duplicates Z: 6 3.948 1.562 0.049 0.439 1.000 0.400 CB 1.148 Z: 10 9.666 1.837 0.370 0.555 0.889 0.556 CB 1.365 9 residues pruned to eliminate duplicates Z: 15 6.996 1.559 0.226 0.550 0.857 0.429 N 1.088 14 residues pruned to eliminate duplicates Z: 9 5.769 1.480 0.468 0.770 1.000 0.500 CB 0.739 9 residues pruned to eliminate duplicates Z: 19 11.821 1.653 0.582 0.844 0.944 0.722 CB 0.840 19 residues pruned to eliminate duplicates Z: 12 5.862 1.617 0.198 0.825 1.000 0.636 CB 0.689 9 1.037 1.548 0.414 0.658 0.750 0.500 CB 0.193 ? Z: 6 2.208 1.331 0.209 0.293 0.800 0.800 CB 0.967 Z: 16 14.659 1.703 0.559 0.693 0.867 0.600 CB 1.379 12 residues pruned to eliminate duplicates Z: 9 7.023 1.359 0.732 0.824 0.875 0.750 CB 0.911 25 residues pruned to eliminate duplicates Z: 8 6.827 1.790 1.020 0.424 0.571 0.429 CB 1.351 6 residues pruned to eliminate duplicates Z: 12 6.211 1.627 0.482 0.345 0.727 0.182 O 1.263 11 residues pruned to eliminate duplicates Z: 23 16.243 1.852 0.535 0.584 0.909 0.591 CB 1.237 23 residues pruned to eliminate duplicates Z: 9 15.161 1.861 0.622 0.859 1.000 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 14 5.335 1.698 0.656 0.245 0.615 0.462 CB 1.149 Z: 10 9.522 1.504 0.723 0.831 0.889 0.556 CB 1.036 10 residues pruned to eliminate duplicates 6 1.357 1.425 0.397 0.277 0.600 0.600 N 0.654 ? Z: 18 13.291 1.783 0.465 0.608 1.000 0.765 CB 1.113 18 residues pruned to eliminate duplicates Z: 7 3.489 1.476 0.604 0.865 1.000 0.833 CB 0.441 7 residues pruned to eliminate duplicates Z: 13 7.252 1.600 0.275 0.457 0.833 0.583 N 1.286 13 residues pruned to eliminate duplicates Z: 12 6.170 1.546 0.475 0.773 0.727 0.455 CB 0.881 12 residues pruned to eliminate duplicates Z: 8 6.984 1.721 1.086 0.224 1.000 0.714 CB 1.015 8 residues pruned to eliminate duplicates 6 1.951 1.573 0.171 0.305 0.600 0.600 CB 0.980 ? Z: 8 5.103 1.664 0.535 0.598 0.571 0.286 CB 1.203 8 residues pruned to eliminate duplicates Z: 15 3.420 1.577 0.255 0.372 0.786 0.357 CB 0.674 15 residues pruned to eliminate duplicates Z: 6 3.589 1.502 0.301 0.444 0.800 0.400 O 1.088 Z: 6 2.723 1.859 -0.416 0.751 1.000 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 3.286 1.745 -0.095 0.386 0.800 0.600 CB 1.312 Z: 9 9.095 1.598 0.486 0.886 0.875 0.875 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 9.227 1.719 0.724 0.416 0.875 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 10.231 1.711 0.377 0.919 1.000 1.000 CB 1.082 9 residues pruned to eliminate duplicates Z: 10 11.827 1.659 0.973 0.732 0.889 0.778 CB 1.100 8 residues pruned to eliminate duplicates Z: 12 13.063 1.732 0.707 0.748 0.818 0.636 N 1.304 12 residues pruned to eliminate duplicates Z: 21 10.444 1.695 0.669 0.334 0.800 0.550 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 5.248 1.359 0.789 0.464 1.000 0.667 CB 0.914 Z: 6 3.185 1.292 0.621 0.827 1.000 0.600 CB 0.513 Z: 33 13.290 1.789 0.479 0.436 0.844 0.531 CB 1.124 33 residues pruned to eliminate duplicates Z: 12 5.342 1.548 0.575 0.215 0.727 0.182 CB 1.270 Z: 11 10.116 1.554 0.388 0.802 1.000 0.800 CB 1.140 Z: 10 5.944 1.791 0.169 0.459 0.889 0.667 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 5.267 1.777 0.576 0.509 0.833 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 10.581 1.736 0.726 0.581 0.857 0.714 O 1.440 9 residues pruned to eliminate duplicates Z: 6 3.693 1.477 0.536 0.326 0.800 0.600 CB 1.102 Z: 8 4.204 1.554 0.221 0.462 0.714 0.286 CB 1.219 Z: 19 6.513 1.634 0.442 0.377 0.722 0.389 CB 1.028 19 residues pruned to eliminate duplicates Z: 8 5.598 1.754 0.914 0.894 1.000 0.857 CB 0.452 8 residues pruned to eliminate duplicates Z: 7 3.764 1.617 0.307 0.663 1.000 0.667 CB 0.625 7 residues pruned to eliminate duplicates Z: 14 13.660 1.561 0.449 0.886 1.000 0.692 CB 1.209 Z: 20 14.581 1.614 0.536 0.622 0.947 0.632 CB 1.268 25 residues pruned to eliminate duplicates Z: 10 13.262 1.799 0.424 0.776 1.000 0.889 N 1.352 10 residues pruned to eliminate duplicates Z: 22 18.219 1.718 0.603 0.864 0.952 0.667 CB 1.111 22 residues pruned to eliminate duplicates Z: 6 3.625 1.635 0.294 0.543 0.800 0.800 CB 0.919 Z: 13 6.736 1.397 0.627 0.411 0.833 0.583 CB 1.127 Z: 26 14.272 1.834 0.575 0.450 0.880 0.440 CB 1.182 23 residues pruned to eliminate duplicates Z: 10 2.952 1.297 0.384 0.446 0.556 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 6 8.841 1.581 0.625 0.835 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 11 7.641 1.632 0.156 0.802 0.900 0.900 O 1.093 11 residues pruned to eliminate duplicates Z: 10 4.505 1.614 0.179 0.333 0.889 0.556 CB 1.065 8 residues pruned to eliminate duplicates Z: 12 10.331 1.384 0.665 0.858 1.000 0.727 CB 0.996 12 residues pruned to eliminate duplicates Z: 9 3.394 1.418 0.396 0.672 0.750 0.625 CB 0.690 9 residues pruned to eliminate duplicates Z: 6 3.507 1.244 0.751 0.485 0.800 0.600 CB 0.913 Z: 15 8.028 1.692 0.576 0.558 0.857 0.643 CB 0.887 15 residues pruned to eliminate duplicates Z: 13 8.637 1.555 0.858 0.549 0.917 0.667 CB 0.898 15 residues pruned to eliminate duplicates Z: 7 3.402 1.484 0.412 0.350 0.667 0.500 CB 1.169 Z: 7 5.732 1.828 0.103 0.568 0.833 0.667 CA 1.303 Z: 11 14.098 1.531 0.668 0.884 1.000 0.800 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 8.063 1.670 0.712 0.766 1.000 0.875 CB 0.788 9 residues pruned to eliminate duplicates Z: 9 4.113 1.720 0.173 0.308 0.750 0.125 CB 1.190 Z: 16 12.417 1.691 0.775 0.471 0.933 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 6 8.626 1.462 1.004 0.703 1.000 0.600 O 1.094 Z: 8 9.960 1.996 0.250 0.692 0.857 0.571 CB 1.477 8 residues pruned to eliminate duplicates Z: 22 20.567 1.685 0.618 0.888 0.952 0.857 CB 1.245 22 residues pruned to eliminate duplicates Z: 6 4.318 1.384 0.445 0.434 1.000 0.400 CB 1.034 Z: 6 3.985 1.376 0.597 0.668 0.800 0.800 CB 0.868 6 residues pruned to eliminate duplicates Z: 8 5.784 1.829 0.167 0.587 0.857 0.429 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 3.340 1.659 0.092 0.455 0.800 0.400 N 1.079 Z: 8 4.685 1.513 0.531 0.565 1.000 0.571 CB 0.718 Z: 12 14.427 1.837 0.860 0.694 0.909 0.818 CB 1.172 19 residues pruned to eliminate duplicates Z: 9 5.095 1.511 0.783 0.721 0.750 0.625 CB 0.730 Z: 7 2.574 1.397 0.910 0.274 0.500 0.333 N 1.017 7 residues pruned to eliminate duplicates Z: 9 7.612 1.700 0.678 0.548 0.750 0.750 CB 1.201 14 residues pruned to eliminate duplicates Z: 10 3.507 1.424 0.228 0.262 0.778 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 11 5.448 1.403 0.721 0.432 0.900 0.500 CB 0.850 Z: 9 12.658 1.681 0.989 0.566 1.000 1.000 CB 1.255 7 residues pruned to eliminate duplicates Z: 15 11.229 1.818 0.519 0.585 1.000 0.929 CB 1.002 15 residues pruned to eliminate duplicates Z: 20 9.424 1.831 0.361 0.474 0.895 0.632 CB 0.995 21 residues pruned to eliminate duplicates Z: 8 8.661 1.635 0.375 0.622 1.000 0.571 N 1.297 8 residues pruned to eliminate duplicates Z: 9 6.918 1.452 0.390 0.745 0.875 0.375 CB 1.113 Z: 14 5.960 1.640 0.180 0.399 0.846 0.462 N 1.122 9 residues pruned to eliminate duplicates Z: 8 6.679 1.593 0.454 0.876 1.000 0.857 CB 0.792 6 residues pruned to eliminate duplicates Z: 12 10.037 1.586 0.694 0.753 0.909 0.727 CB 0.989 12 residues pruned to eliminate duplicates Z: 23 14.887 1.873 0.732 0.520 0.773 0.455 CB 1.241 23 residues pruned to eliminate duplicates Z: 21 18.908 1.769 0.439 0.842 1.000 0.700 CB 1.238 21 residues pruned to eliminate duplicates Z: 7 7.179 1.552 0.873 0.894 1.000 0.833 CB 0.723 Z: 11 11.931 1.742 0.707 0.718 0.900 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 5.279 1.378 0.934 0.401 0.750 0.375 O 1.036 Z: 6 3.907 1.618 0.182 0.686 0.800 0.800 CB 0.963 Z: 6 2.171 1.297 0.342 0.427 0.600 0.400 CB 1.003 6 1.966 1.176 0.252 0.326 1.000 0.400 CB 0.724 ? Z: 14 10.346 1.605 0.594 0.820 0.923 0.692 CB 0.921 14 residues pruned to eliminate duplicates Z: 11 7.849 1.493 0.595 0.567 0.800 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 15 6.749 1.559 0.273 0.573 0.857 0.643 CB 0.988 15 residues pruned to eliminate duplicates Z: 11 2.985 1.422 0.099 0.531 0.800 0.400 CB 0.733 Z: 16 6.506 1.629 0.271 0.390 0.800 0.733 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 8.591 1.575 0.638 0.689 1.000 0.700 CB 0.886 11 residues pruned to eliminate duplicates Z: 9 5.773 1.522 0.514 0.815 0.875 0.625 CB 0.770 9 residues pruned to eliminate duplicates Z: 13 11.067 1.610 0.876 0.587 0.917 0.500 CB 1.061 13 residues pruned to eliminate duplicates Z: 8 4.680 1.384 0.683 0.824 0.857 0.714 CB 0.669 Z: 11 5.152 1.491 0.371 0.493 0.800 0.400 N 1.003 11 residues pruned to eliminate duplicates Z: 8 4.439 1.812 -0.003 0.498 0.857 0.571 CB 1.086 Z: 6 3.945 1.184 0.524 0.606 1.000 0.400 O 0.884 Z: 6 7.226 1.752 0.560 0.597 0.800 0.600 N 1.347 6 residues pruned to eliminate duplicates Z: 21 10.795 1.784 0.380 0.445 0.900 0.550 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 5.901 1.877 0.286 0.327 0.778 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 3.345 1.329 0.440 0.630 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Z: 7 9.272 1.412 0.814 0.818 1.000 0.833 O 1.122 6 residues pruned to eliminate duplicates Z: 6 2.066 1.288 0.434 0.342 0.600 0.400 N 0.991 Z: 13 20.522 1.806 0.778 0.858 0.917 0.667 CB 1.481 18 residues pruned to eliminate duplicates Z: 8 2.031 1.323 0.085 0.396 0.714 0.571 CB 0.835 Z: 14 13.952 1.933 0.703 0.576 0.923 0.769 CB 1.184 14 residues pruned to eliminate duplicates Z: 19 14.708 1.717 0.657 0.562 0.944 0.611 CB 1.215 19 residues pruned to eliminate duplicates 10 1.877 1.384 0.723 0.830 0.889 0.778 CB 0.222 ? Z: 6 4.903 1.579 0.722 0.661 0.800 0.800 CB 0.868 Z: 8 3.672 1.630 0.794 0.170 0.857 0.429 CB 0.827 Z: 9 8.927 1.469 0.927 0.552 0.875 0.500 O 1.211 7 residues pruned to eliminate duplicates Z: 9 12.724 1.717 0.613 0.891 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 9 10.076 1.672 0.353 0.893 1.000 1.000 CB 1.130 9 residues pruned to eliminate duplicates 7 1.976 1.378 -0.021 0.753 0.833 0.833 CB 0.572 ? Z: 6 2.947 1.469 0.590 0.324 0.800 0.800 CB 0.856 Z: 20 15.453 1.699 0.499 0.805 0.947 0.789 CB 1.127 24 residues pruned to eliminate duplicates Z: 6 3.953 1.254 0.689 0.805 1.000 0.800 CB 0.640 6 residues pruned to eliminate duplicates Z: 14 5.600 1.436 0.236 0.379 0.923 0.615 N 1.079 14 residues pruned to eliminate duplicates Z: 13 17.616 1.837 0.666 0.774 1.000 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 8 3.402 1.495 0.526 0.842 1.000 0.857 CB 0.420 8 residues pruned to eliminate duplicates Z: 8 4.331 1.700 0.134 0.239 0.857 0.714 CB 1.340 Z: 6 3.243 1.556 0.552 0.432 0.800 0.400 CB 0.805 Z: 8 8.813 1.641 0.661 0.399 1.000 0.429 CB 1.359 11 residues pruned to eliminate duplicates Z: 9 5.102 1.590 0.444 0.427 0.750 0.375 CB 1.130 Z: 6 3.000 1.311 0.514 0.577 0.800 0.400 CB 0.784 Z: 6 3.687 1.456 0.704 0.188 0.800 0.600 CB 1.207 5 residues pruned to eliminate duplicates Z: 11 6.969 1.574 0.526 0.727 0.800 0.700 CB 0.935 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.804 1.421 0.890 0.423 1.000 0.667 N 0.791 5 residues pruned to eliminate duplicates Z: 6 2.984 1.266 0.155 0.459 1.000 0.600 CB 0.952 Z: 6 4.858 1.372 0.690 0.452 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 7 3.783 1.235 0.491 0.353 1.000 0.667 N 0.983 4 residues pruned to eliminate duplicates Z: 9 2.469 1.343 0.597 0.439 0.750 0.500 CB 0.578 9 residues pruned to eliminate duplicates Z: 14 18.253 1.931 0.650 0.701 1.000 0.769 CB 1.323 17 residues pruned to eliminate duplicates Z: 6 2.791 1.371 0.363 0.524 0.800 0.400 CA 0.815 6 residues pruned to eliminate duplicates Z: 13 16.047 1.864 0.828 0.675 1.000 0.833 CB 1.157 13 residues pruned to eliminate duplicates Z: 14 12.753 1.830 0.559 0.695 0.923 0.769 CB 1.123 14 residues pruned to eliminate duplicates Z: 18 12.259 1.728 0.589 0.541 0.941 0.588 CB 1.105 18 residues pruned to eliminate duplicates Z: 31 14.164 1.703 0.668 0.633 0.800 0.633 CB 1.004 31 residues pruned to eliminate duplicates Z: 25 20.565 1.798 0.507 0.633 1.000 0.667 CB 1.367 25 residues pruned to eliminate duplicates Z: 14 13.745 1.816 0.637 0.687 1.000 0.769 CB 1.080 14 residues pruned to eliminate duplicates Z: 20 17.117 1.803 0.453 0.768 1.000 0.684 CB 1.182 20 residues pruned to eliminate duplicates Z: 30 11.614 1.696 0.562 0.444 0.793 0.483 CB 1.088 30 residues pruned to eliminate duplicates Z: 22 18.039 1.837 0.494 0.729 1.000 0.762 CB 1.167 22 residues pruned to eliminate duplicates Z: 17 13.306 1.800 0.272 0.863 1.000 0.750 CB 1.066 17 residues pruned to eliminate duplicates Z: 25 20.878 1.792 0.631 0.677 0.958 0.708 CB 1.293 25 residues pruned to eliminate duplicates Z: 20 14.485 1.734 0.386 0.866 1.000 0.842 CB 1.012 20 residues pruned to eliminate duplicates Z: 28 19.970 1.799 0.615 0.718 0.926 0.667 CB 1.173 28 residues pruned to eliminate duplicates Z: 43 22.636 1.744 0.682 0.568 0.952 0.690 CB 1.171 49 residues pruned to eliminate duplicates Z: 16 16.799 1.792 0.690 0.858 0.933 0.667 CB 1.130 16 residues pruned to eliminate duplicates Z: 31 24.290 1.801 0.794 0.776 0.933 0.767 CB 1.153 31 residues pruned to eliminate duplicates Z: 18 13.404 1.678 0.594 0.688 0.941 0.529 CB 1.088 18 residues pruned to eliminate duplicates Z: 29 23.418 1.808 0.756 0.705 0.964 0.714 CB 1.200 29 residues pruned to eliminate duplicates Z: 14 17.621 1.809 0.842 0.858 0.923 0.769 CB 1.170 15 residues pruned to eliminate duplicates Z: 14 16.394 1.783 0.899 0.836 0.846 0.846 CB 1.188 14 residues pruned to eliminate duplicates Z: 16 16.914 1.691 0.802 0.853 0.933 0.467 CB 1.134 16 residues pruned to eliminate duplicates Z: 30 25.042 1.799 0.693 0.695 1.000 0.690 CB 1.278 30 residues pruned to eliminate duplicates Z: 30 22.871 1.789 0.669 0.755 1.000 0.690 CB 1.133 30 residues pruned to eliminate duplicates Z: 30 19.049 1.737 0.653 0.603 0.897 0.655 N 1.246 30 residues pruned to eliminate duplicates Z: 33 25.110 1.781 0.691 0.724 0.938 0.656 CB 1.284 31 residues pruned to eliminate duplicates Z: 23 20.254 1.687 0.746 0.812 0.909 0.727 CB 1.229 23 residues pruned to eliminate duplicates Z: 31 18.903 1.773 0.615 0.616 0.867 0.567 CB 1.247 31 residues pruned to eliminate duplicates Z: 9 12.265 1.975 0.814 0.539 0.875 0.750 N 1.331 9 residues pruned to eliminate duplicates Z: 16 15.887 1.836 0.695 0.584 0.867 0.600 CB 1.404 14 residues pruned to eliminate duplicates Z: 7 4.534 1.538 0.986 0.491 0.833 0.500 N 0.734 7 residues pruned to eliminate duplicates Z: 14 17.016 1.926 0.652 0.497 1.000 1.000 CB 1.488 14 residues pruned to eliminate duplicates Z: 15 12.235 1.851 0.476 0.456 0.929 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 17 14.729 1.841 0.731 0.488 0.875 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 19 11.139 1.763 0.663 0.384 0.778 0.444 CB 1.303 19 residues pruned to eliminate duplicates Z: 14 15.080 1.872 0.659 0.479 1.000 0.462 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 16.634 1.932 0.675 0.489 1.000 0.615 CB 1.440 14 residues pruned to eliminate duplicates Z: 18 11.436 1.759 0.733 0.405 0.765 0.529 CB 1.315 18 residues pruned to eliminate duplicates Z: 22 10.896 1.736 0.542 0.445 0.857 0.476 CB 1.096 22 residues pruned to eliminate duplicates Z: 25 10.652 1.660 0.417 0.485 0.833 0.542 CB 1.126 25 residues pruned to eliminate duplicates Z: 21 9.238 1.773 0.430 0.438 0.800 0.500 CB 1.086 21 residues pruned to eliminate duplicates Z: 9 3.287 1.469 0.331 0.465 0.750 0.625 CB 0.821 7 residues pruned to eliminate duplicates Z: 8 4.314 1.464 0.274 0.801 0.857 0.714 CB 0.784 9 residues pruned to eliminate duplicates Z: 13 7.575 1.537 0.253 0.855 0.917 0.667 CB 0.915 12 residues pruned to eliminate duplicates Z: 12 8.399 1.572 0.384 0.822 1.000 0.364 CB 0.880 12 residues pruned to eliminate duplicates Z: 25 9.503 1.720 0.331 0.364 0.792 0.333 CB 1.239 25 residues pruned to eliminate duplicates Z: 12 7.467 1.614 0.737 0.388 0.818 0.545 CB 1.105 14 residues pruned to eliminate duplicates Z: 11 8.305 1.603 0.596 0.861 0.900 0.700 CB 0.838 13 residues pruned to eliminate duplicates Z: 6 5.517 1.558 0.225 0.809 1.000 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 12 8.017 1.624 0.747 0.359 0.818 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 7.070 1.709 0.609 0.380 1.000 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 21 10.769 1.685 0.552 0.527 0.850 0.650 CB 1.055 21 residues pruned to eliminate duplicates Z: 10 9.598 1.736 0.364 0.655 1.000 0.778 CB 1.170 10 residues pruned to eliminate duplicates Z: 12 7.766 1.568 0.633 0.564 0.818 0.545 CB 1.051 12 residues pruned to eliminate duplicates Z: 10 10.504 1.713 0.466 0.687 1.000 0.889 CB 1.175 10 residues pruned to eliminate duplicates Z: 18 9.309 1.653 0.469 0.554 0.882 0.706 CB 0.999 18 residues pruned to eliminate duplicates Z: 17 10.524 1.680 0.472 0.676 0.875 0.812 CB 1.034 17 residues pruned to eliminate duplicates Z: 11 10.574 1.504 0.446 0.734 1.000 0.600 O 1.246 11 residues pruned to eliminate duplicates Z: 26 8.292 1.629 0.551 0.354 0.760 0.400 CB 1.011 26 residues pruned to eliminate duplicates Z: 14 10.120 1.716 0.649 0.586 0.923 0.692 CB 0.989 14 residues pruned to eliminate duplicates Z: 6 7.497 1.657 0.592 0.573 1.000 0.400 CB 1.184 Z: 6 4.445 1.421 0.599 0.647 0.800 0.400 CB 0.954 5 residues pruned to eliminate duplicates Z: 13 6.983 1.549 0.479 0.814 0.917 0.667 CB 0.731 6 residues pruned to eliminate duplicates Z: 6 5.796 1.578 0.752 0.831 1.000 0.600 CB 0.704 6 residues pruned to eliminate duplicates Z: 10 4.079 1.424 0.727 0.375 1.000 0.444 CB 0.632 10 residues pruned to eliminate duplicates Z: 11 4.718 1.427 0.837 0.398 1.000 0.600 CB 0.634 11 residues pruned to eliminate duplicates Z: 7 6.339 1.667 0.591 0.558 1.000 0.833 CB 0.922 7 residues pruned to eliminate duplicates Z: 6 2.277 1.609 0.989 0.494 0.600 0.400 CB 0.533 Z: 9 4.154 1.557 0.572 0.506 0.750 0.125 CB 0.795 15 residues pruned to eliminate duplicates Z: 13 4.736 1.433 0.514 0.397 0.917 0.417 CB 0.766 13 residues pruned to eliminate duplicates Z: 9 3.745 1.293 0.570 0.472 0.750 0.500 N 0.895 Z: 6 3.917 1.381 0.766 0.288 0.800 0.600 O 1.139 Z: 6 2.945 1.269 0.264 0.404 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 11 3.463 1.617 0.260 0.220 0.700 0.400 CB 1.066 11 residues pruned to eliminate duplicates Z: 12 6.759 1.701 0.292 0.450 0.909 0.455 CB 1.074 12 residues pruned to eliminate duplicates Z: 23 7.869 1.509 0.297 0.420 0.864 0.455 CB 1.080 23 residues pruned to eliminate duplicates Z: 34 13.670 1.639 0.383 0.523 0.909 0.636 CB 1.129 36 residues pruned to eliminate duplicates Z: 12 12.298 1.497 0.531 0.879 1.000 1.000 CB 1.173 12 residues pruned to eliminate duplicates Z: 16 9.411 1.558 0.403 0.589 0.933 0.667 CB 1.094 16 residues pruned to eliminate duplicates Z: 11 8.651 1.559 0.341 0.767 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 12 6.659 1.670 0.370 0.449 0.909 0.364 CB 1.016 12 residues pruned to eliminate duplicates Z: 14 5.378 1.665 0.171 0.393 0.769 0.692 CB 1.113 14 residues pruned to eliminate duplicates Z: 9 4.610 1.590 0.279 0.616 0.750 0.625 CB 0.957 9 residues pruned to eliminate duplicates Z: 11 6.487 1.573 0.277 0.589 0.900 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 45 15.985 1.709 0.494 0.416 0.818 0.477 CB 1.260 38 residues pruned to eliminate duplicates Z: 10 13.122 1.705 0.534 0.888 0.889 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 21 16.768 1.718 0.524 0.592 1.000 0.650 CB 1.311 21 residues pruned to eliminate duplicates Z: 22 11.900 1.604 0.470 0.571 0.905 0.571 CB 1.137 22 residues pruned to eliminate duplicates Z: 19 16.528 1.857 0.547 0.619 0.889 0.722 CB 1.364 19 residues pruned to eliminate duplicates Z: 20 17.506 1.785 0.548 0.588 1.000 0.684 CB 1.335 20 residues pruned to eliminate duplicates Z: 19 14.310 1.811 0.479 0.594 0.833 0.778 CB 1.381 19 residues pruned to eliminate duplicates Z: 21 13.422 1.753 0.473 0.563 0.900 0.600 CB 1.216 21 residues pruned to eliminate duplicates Z: 19 14.831 1.841 0.457 0.543 0.889 0.611 CB 1.405 19 residues pruned to eliminate duplicates Z: 21 15.435 1.732 0.495 0.562 1.000 0.550 CB 1.255 21 residues pruned to eliminate duplicates Z: 20 17.017 1.757 0.498 0.615 1.000 0.737 CB 1.330 20 residues pruned to eliminate duplicates Z: 18 18.083 1.862 0.531 0.629 1.000 0.706 CB 1.362 18 residues pruned to eliminate duplicates Z: 18 13.425 1.777 0.505 0.573 0.941 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 34 17.060 1.741 0.471 0.582 0.909 0.576 CB 1.179 50 residues pruned to eliminate duplicates Z: 6 5.515 1.476 0.958 0.469 0.800 0.400 O 1.101 6 residues pruned to eliminate duplicates Z: 21 13.232 1.784 0.614 0.479 0.950 0.650 CB 1.105 21 residues pruned to eliminate duplicates Z: 18 10.548 1.778 0.448 0.501 0.882 0.471 CB 1.126 18 residues pruned to eliminate duplicates Z: 26 9.994 1.782 0.637 0.326 0.840 0.520 CB 0.988 26 residues pruned to eliminate duplicates Z: 19 13.364 1.828 0.744 0.426 0.889 0.611 CB 1.201 19 residues pruned to eliminate duplicates Z: 14 9.463 1.875 0.585 0.551 0.769 0.538 CB 1.092 14 residues pruned to eliminate duplicates Z: 18 10.031 1.813 0.737 0.403 0.824 0.588 CB 1.039 18 residues pruned to eliminate duplicates Z: 20 8.954 1.793 0.687 0.386 0.737 0.421 CB 1.040 20 residues pruned to eliminate duplicates Z: 30 14.712 1.771 0.689 0.459 0.862 0.517 CB 1.104 26 residues pruned to eliminate duplicates 6 1.912 1.078 0.557 0.397 0.800 0.400 N 0.710 ? 7 1.866 1.409 0.329 0.471 0.833 0.667 CB 0.503 ? 6 0.935 1.263 0.456 0.326 0.800 0.400 N 0.344 ? Z: 6 2.641 1.486 0.695 0.293 0.600 0.400 CB 0.985 Z: 6 6.298 1.545 0.622 0.442 1.000 1.000 CB 1.193 6 residues pruned to eliminate duplicates Z: 9 7.499 1.378 0.624 0.698 1.000 0.875 N 0.988 Z: 15 12.997 1.834 0.618 0.500 0.929 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 16 14.018 1.799 0.623 0.458 1.000 0.800 CB 1.295 16 residues pruned to eliminate duplicates Z: 18 10.818 1.727 0.412 0.430 0.941 0.588 CB 1.229 18 residues pruned to eliminate duplicates Z: 16 13.746 1.781 0.555 0.510 1.000 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 16 13.767 1.799 0.634 0.435 1.000 0.600 CB 1.293 16 residues pruned to eliminate duplicates Z: 8 7.070 1.772 0.605 0.412 0.714 0.286 CB 1.442 8 residues pruned to eliminate duplicates Z: 12 6.624 1.701 0.840 0.352 0.636 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 8 7.826 1.847 0.609 0.439 0.714 0.571 CB 1.484 8 residues pruned to eliminate duplicates Z: 9 9.401 1.832 0.769 0.392 0.750 0.625 N 1.533 9 residues pruned to eliminate duplicates Z: 11 7.220 1.658 0.713 0.319 0.700 0.500 N 1.402 11 residues pruned to eliminate duplicates Z: 14 7.637 1.761 0.573 0.358 0.846 0.462 CB 1.053 9 residues pruned to eliminate duplicates Z: 8 3.529 1.568 0.680 0.370 0.571 0.143 N 1.018 Z: 11 5.060 1.596 0.583 0.297 0.700 0.400 CB 1.136 19 residues pruned to eliminate duplicates Z: 17 8.816 1.852 0.687 0.484 0.812 0.375 CB 0.882 17 residues pruned to eliminate duplicates Z: 13 11.284 1.886 0.860 0.495 0.833 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 19 8.646 1.815 0.444 0.445 0.778 0.389 CB 1.057 19 residues pruned to eliminate duplicates Z: 15 11.140 1.844 0.821 0.436 0.929 0.643 CB 1.020 15 residues pruned to eliminate duplicates Z: 14 10.291 1.851 0.661 0.440 0.923 0.462 CB 1.070 14 residues pruned to eliminate duplicates Z: 10 13.619 1.890 1.253 0.539 0.889 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 9 7.424 1.791 0.089 0.737 1.000 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 19 11.013 1.841 0.538 0.476 0.944 0.667 CB 0.995 19 residues pruned to eliminate duplicates Z: 8 7.560 1.731 0.375 0.827 0.857 0.857 CB 1.055 8 residues pruned to eliminate duplicates Z: 22 15.456 1.818 0.701 0.620 0.905 0.714 CB 1.075 22 residues pruned to eliminate duplicates Z: 11 8.829 1.673 0.488 0.824 0.800 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 25 9.913 1.717 0.382 0.534 0.958 0.583 CB 0.861 25 residues pruned to eliminate duplicates Z: 22 15.674 1.816 0.657 0.655 0.952 0.714 CB 1.033 22 residues pruned to eliminate duplicates Z: 10 12.092 1.684 0.703 0.846 1.000 0.889 CB 1.045 10 residues pruned to eliminate duplicates Z: 26 12.791 1.793 0.618 0.574 0.880 0.680 CB 0.933 25 residues pruned to eliminate duplicates Z: 11 13.129 1.661 0.793 0.873 0.900 0.800 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 3.057 1.455 0.315 0.388 1.000 0.667 CB 0.734 Z: 6 2.375 1.714 0.476 0.293 0.600 0.400 CB 0.883 Z: 6 5.719 1.698 0.848 0.337 0.800 0.600 CA 1.217 13 residues pruned to eliminate duplicates Z: 8 7.683 1.470 0.707 0.613 1.000 1.000 CA 1.040 8 residues pruned to eliminate duplicates Z: 12 15.974 1.857 0.589 0.676 1.000 0.727 CB 1.388 9 residues pruned to eliminate duplicates Z: 13 11.608 1.601 0.539 0.865 0.917 0.750 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 9.298 1.659 0.406 0.817 0.900 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 28 15.711 1.721 0.443 0.630 0.926 0.741 CB 1.163 29 residues pruned to eliminate duplicates Z: 13 6.912 1.553 0.697 0.772 0.750 0.667 CB 0.794 13 residues pruned to eliminate duplicates Z: 10 9.944 1.710 0.606 0.753 1.000 0.778 CB 0.964 10 residues pruned to eliminate duplicates Z: 8 10.179 1.606 0.511 0.873 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 12 10.719 1.682 0.726 0.647 0.818 0.545 CB 1.186 12 residues pruned to eliminate duplicates Z: 16 6.816 1.591 0.546 0.533 0.800 0.333 CB 0.866 16 residues pruned to eliminate duplicates Z: 9 10.430 1.721 0.476 0.723 1.000 0.375 CB 1.187 9 residues pruned to eliminate duplicates Z: 12 8.523 1.730 0.409 0.743 0.909 0.455 CB 0.933 12 residues pruned to eliminate duplicates Z: 12 8.673 1.621 0.696 0.721 0.727 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 18 12.315 1.634 0.782 0.890 0.882 0.588 CB 0.836 18 residues pruned to eliminate duplicates Z: 11 10.887 1.645 0.953 0.726 0.800 0.200 CB 1.092 11 residues pruned to eliminate duplicates Z: 19 9.966 1.609 0.841 0.618 0.833 0.500 CB 0.851 19 residues pruned to eliminate duplicates Z: 15 11.056 1.617 0.821 0.776 0.857 0.571 CB 0.918 15 residues pruned to eliminate duplicates 7 1.939 1.457 0.790 0.447 0.667 0.500 N 0.481 ? Z: 35 13.207 1.752 0.407 0.475 0.882 0.471 CB 1.068 35 residues pruned to eliminate duplicates Z: 9 3.333 1.826 0.452 0.287 0.500 0.375 CB 1.129 9 residues pruned to eliminate duplicates Z: 11 7.323 1.710 0.396 0.531 0.800 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 8 3.698 1.422 0.700 0.379 0.857 0.429 CB 0.768 8 residues pruned to eliminate duplicates Z: 18 12.779 1.691 0.884 0.551 0.824 0.412 CB 1.123 18 residues pruned to eliminate duplicates Z: 9 6.485 1.677 0.755 0.464 0.875 0.500 CB 0.924 8 residues pruned to eliminate duplicates Z: 10 7.445 1.447 1.100 0.469 0.778 0.444 N 1.084 Z: 16 8.552 1.829 0.475 0.453 0.867 0.800 CB 0.992 17 residues pruned to eliminate duplicates Z: 14 18.395 1.789 0.482 0.918 1.000 0.846 CB 1.357 13 residues pruned to eliminate duplicates Z: 8 8.346 1.761 0.656 0.726 0.714 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 14 15.962 1.694 0.596 0.777 1.000 0.692 CB 1.282 14 residues pruned to eliminate duplicates Z: 11 16.925 1.837 0.675 0.837 1.000 0.900 CB 1.301 11 residues pruned to eliminate duplicates Z: 13 16.804 1.777 0.524 0.851 0.917 0.917 CB 1.447 13 residues pruned to eliminate duplicates Z: 13 14.405 1.767 0.461 0.742 0.917 0.583 CB 1.415 13 residues pruned to eliminate duplicates Z: 23 16.549 1.673 0.433 0.763 0.955 0.727 CB 1.221 22 residues pruned to eliminate duplicates Z: 12 18.898 1.844 0.526 0.873 1.000 0.909 CB 1.475 12 residues pruned to eliminate duplicates Z: 29 15.567 1.699 0.350 0.647 0.929 0.500 CB 1.204 29 residues pruned to eliminate duplicates Z: 32 21.982 1.831 0.636 0.604 0.935 0.645 CB 1.276 82 residues pruned to eliminate duplicates Z: 16 13.801 1.644 0.488 0.749 0.933 0.800 CB 1.249 16 residues pruned to eliminate duplicates Z: 24 19.773 1.763 0.639 0.613 0.957 0.696 CB 1.341 24 residues pruned to eliminate duplicates Z: 20 14.040 1.741 0.659 0.549 0.895 0.526 N 1.188 20 residues pruned to eliminate duplicates Z: 24 17.669 1.766 0.836 0.559 0.826 0.565 CB 1.299 24 residues pruned to eliminate duplicates Z: 15 19.428 1.913 0.760 0.670 1.000 0.786 N 1.319 15 residues pruned to eliminate duplicates Z: 15 18.263 1.894 0.750 0.596 1.000 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 19 20.863 1.927 0.647 0.589 0.944 0.556 CB 1.507 19 residues pruned to eliminate duplicates Z: 18 19.038 1.886 0.651 0.624 0.882 0.647 CB 1.495 18 residues pruned to eliminate duplicates Z: 22 17.558 1.762 0.727 0.563 0.952 0.667 N 1.244 22 residues pruned to eliminate duplicates Z: 18 17.995 1.942 0.549 0.572 0.941 0.706 N 1.438 18 residues pruned to eliminate duplicates Z: 16 18.623 1.934 0.645 0.585 1.000 0.733 N 1.393 16 residues pruned to eliminate duplicates Z: 20 17.258 1.876 0.579 0.563 1.000 0.579 CB 1.258 20 residues pruned to eliminate duplicates Z: 17 18.928 1.904 0.771 0.572 0.938 0.750 N 1.397 17 residues pruned to eliminate duplicates Z: 17 20.175 1.901 0.785 0.596 0.938 0.812 N 1.447 17 residues pruned to eliminate duplicates Z: 18 21.641 1.889 0.767 0.603 1.000 0.824 CB 1.426 18 residues pruned to eliminate duplicates Z: 19 16.173 1.884 0.590 0.545 0.889 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 23 14.396 1.871 0.433 0.576 0.955 0.727 CB 1.116 23 residues pruned to eliminate duplicates Z: 28 14.190 1.849 0.516 0.482 0.889 0.704 CB 1.116 28 residues pruned to eliminate duplicates Z: 28 15.076 1.847 0.516 0.504 0.889 0.593 CB 1.161 28 residues pruned to eliminate duplicates Z: 35 21.301 1.803 0.626 0.580 0.971 0.588 CB 1.189 35 residues pruned to eliminate duplicates Z: 26 17.761 1.867 0.535 0.600 0.920 0.640 CB 1.224 26 residues pruned to eliminate duplicates Z: 33 15.800 1.814 0.448 0.534 0.844 0.562 CB 1.219 33 residues pruned to eliminate duplicates Z: 30 20.396 1.808 0.732 0.632 0.931 0.552 CB 1.148 30 residues pruned to eliminate duplicates Z: 38 22.642 1.793 0.725 0.659 0.892 0.595 CB 1.165 39 residues pruned to eliminate duplicates Z: 11 9.603 1.807 0.682 0.751 0.800 0.400 CB 0.998 11 residues pruned to eliminate duplicates Z: 8 9.991 1.646 0.732 0.814 0.857 0.429 CB 1.176 8 residues pruned to eliminate duplicates Z: 29 21.069 1.802 0.728 0.623 0.929 0.607 CB 1.226 29 residues pruned to eliminate duplicates Z: 8 5.725 1.727 0.579 0.549 0.571 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 10.343 1.762 0.533 0.710 0.778 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 33 20.106 1.815 0.594 0.605 0.906 0.656 CB 1.227 33 residues pruned to eliminate duplicates Z: 42 22.158 1.726 0.699 0.609 0.854 0.585 CB 1.246 42 residues pruned to eliminate duplicates Z: 12 13.115 1.572 0.759 0.740 0.909 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 9.265 1.673 0.323 0.789 0.818 0.364 N 1.197 12 residues pruned to eliminate duplicates Z: 31 16.213 1.844 0.543 0.497 0.867 0.600 CB 1.205 31 residues pruned to eliminate duplicates Z: 8 6.196 1.561 0.340 0.657 0.857 0.286 CB 1.130 8 residues pruned to eliminate duplicates Z: 12 8.451 1.624 0.579 0.616 0.727 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 10 8.258 1.565 0.428 0.597 0.889 0.444 O 1.263 10 residues pruned to eliminate duplicates Z: 9 2.332 1.714 0.122 0.379 0.625 0.375 CB 0.780 9 residues pruned to eliminate duplicates Z: 7 2.818 1.803 -0.014 0.541 0.667 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 19 7.429 1.801 0.391 0.395 0.778 0.389 CB 1.005 19 residues pruned to eliminate duplicates Z: 9 4.693 1.716 0.607 0.448 0.750 0.625 CB 0.846 Z: 9 4.324 1.590 0.164 0.804 0.750 0.625 CB 0.845 Z: 9 6.340 1.578 0.258 0.841 1.000 0.500 CB 0.842 9 residues pruned to eliminate duplicates Z: 9 4.233 1.608 0.106 0.886 0.875 0.750 CB 0.694 9 residues pruned to eliminate duplicates Z: 21 18.612 1.750 0.404 0.805 1.000 0.800 CB 1.298 21 residues pruned to eliminate duplicates Z: 21 19.518 1.729 0.474 0.817 1.000 0.950 CB 1.300 21 residues pruned to eliminate duplicates Z: 25 10.895 1.705 0.228 0.592 0.833 0.625 CB 1.167 25 residues pruned to eliminate duplicates Z: 27 14.233 1.601 0.525 0.500 0.962 0.423 CB 1.190 36 residues pruned to eliminate duplicates Z: 11 7.722 1.473 0.404 0.809 0.900 0.700 CB 1.002 4 residues pruned to eliminate duplicates Z: 10 5.411 1.629 0.147 0.827 0.889 0.556 CB 0.818 10 residues pruned to eliminate duplicates Z: 29 17.519 1.706 0.550 0.666 0.893 0.643 CB 1.203 29 residues pruned to eliminate duplicates Z: 8 5.682 1.532 0.443 0.338 1.000 0.429 N 1.160 5 residues pruned to eliminate duplicates Z: 7 7.702 1.501 0.661 0.685 1.000 1.000 N 1.064 Z: 12 13.106 1.635 0.580 0.697 1.000 0.636 CB 1.278 9 residues pruned to eliminate duplicates Z: 10 12.483 1.664 0.399 0.806 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates Z: 19 17.944 1.804 0.600 0.625 1.000 0.833 CB 1.303 17 residues pruned to eliminate duplicates Z: 8 10.901 1.789 0.150 0.889 1.000 0.857 CB 1.442 8 residues pruned to eliminate duplicates Z: 21 12.592 1.803 0.329 0.507 0.900 0.650 CB 1.297 21 residues pruned to eliminate duplicates Z: 22 16.215 1.788 0.637 0.506 0.905 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 22 12.091 1.702 0.435 0.463 0.952 0.571 CB 1.177 22 residues pruned to eliminate duplicates Z: 22 15.526 1.803 0.349 0.518 1.000 0.667 CB 1.368 22 residues pruned to eliminate duplicates Z: 16 5.084 1.724 0.412 0.231 0.667 0.200 CB 1.107 16 residues pruned to eliminate duplicates Z: 12 7.483 1.816 0.454 0.404 0.727 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 18 8.844 1.767 0.444 0.403 0.941 0.471 CB 0.990 18 residues pruned to eliminate duplicates Z: 20 9.061 1.771 0.361 0.441 0.842 0.474 CB 1.088 31 residues pruned to eliminate duplicates Z: 12 5.294 1.751 0.430 0.410 0.909 0.636 CB 0.771 12 residues pruned to eliminate duplicates Z: 16 8.199 1.716 0.295 0.491 0.933 0.600 CB 1.030 16 residues pruned to eliminate duplicates Z: 19 10.719 1.657 0.475 0.528 0.833 0.722 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 6.861 1.654 1.111 0.298 0.800 0.600 CA 1.377 6 residues pruned to eliminate duplicates Z: 21 15.190 1.696 0.558 0.688 0.950 0.850 CB 1.138 21 residues pruned to eliminate duplicates Z: 12 20.448 1.855 0.899 0.838 1.000 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 21 12.108 1.697 0.657 0.453 0.850 0.750 CB 1.189 21 residues pruned to eliminate duplicates Z: 14 14.991 1.727 0.741 0.702 0.923 0.846 CB 1.247 13 residues pruned to eliminate duplicates Z: 7 2.702 1.179 0.677 0.415 0.833 0.667 N 0.731 7 residues pruned to eliminate duplicates Z: 16 15.731 1.759 0.630 0.657 0.933 0.800 CB 1.311 17 residues pruned to eliminate duplicates Z: 6 3.691 1.439 0.350 0.586 0.800 0.600 O 0.978 6 residues pruned to eliminate duplicates Z: 15 4.471 1.471 0.208 0.288 0.714 0.286 CB 1.195 15 residues pruned to eliminate duplicates Z: 8 4.582 1.392 0.560 0.459 0.714 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 12 11.012 1.555 0.509 0.704 1.000 0.727 N 1.175 12 residues pruned to eliminate duplicates Z: 11 8.302 1.576 0.400 0.797 0.900 0.700 CB 1.019 11 residues pruned to eliminate duplicates Z: 14 6.852 1.536 0.365 0.634 0.923 0.462 CB 0.866 14 residues pruned to eliminate duplicates Z: 14 11.102 1.591 0.574 0.827 0.923 0.692 CB 1.004 14 residues pruned to eliminate duplicates Z: 8 4.725 1.544 0.129 0.607 1.000 0.286 CB 0.925 8 residues pruned to eliminate duplicates Z: 17 8.962 1.510 0.440 0.720 0.938 0.625 CB 0.901 17 residues pruned to eliminate duplicates Z: 15 9.637 1.547 0.428 0.768 0.857 0.571 CB 1.073 15 residues pruned to eliminate duplicates Z: 14 10.640 1.560 0.461 0.829 0.923 0.769 CB 1.055 28 residues pruned to eliminate duplicates Z: 9 5.195 1.453 0.288 0.699 1.000 0.625 CB 0.819 8 residues pruned to eliminate duplicates Z: 17 11.323 1.432 0.630 0.817 1.000 0.375 CB 0.921 16 residues pruned to eliminate duplicates Z: 11 9.495 1.484 0.550 0.850 0.900 0.800 N 1.075 11 residues pruned to eliminate duplicates Z: 10 9.143 1.643 0.272 0.738 0.889 0.778 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 8.957 1.438 0.498 0.825 0.917 0.750 N 0.988 11 residues pruned to eliminate duplicates Z: 12 9.124 1.469 0.618 0.856 0.818 0.727 N 1.043 12 residues pruned to eliminate duplicates Z: 10 8.894 1.656 0.432 0.748 0.778 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 12 7.043 1.491 0.496 0.635 0.818 0.364 CB 1.026 12 residues pruned to eliminate duplicates Z: 12 11.609 1.527 0.600 0.765 1.000 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 11 11.113 1.506 0.631 0.765 0.900 0.600 N 1.256 11 residues pruned to eliminate duplicates Z: 11 12.245 1.587 0.729 0.855 0.900 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 6 2.243 1.669 0.097 0.145 0.600 0.400 CB 1.416 Z: 7 3.084 1.287 0.400 0.495 1.000 0.667 N 0.702 7 residues pruned to eliminate duplicates Z: 12 4.168 1.640 0.450 0.408 0.727 0.545 CB 0.800 10 residues pruned to eliminate duplicates Z: 11 12.818 1.582 0.583 0.876 0.900 0.800 CB 1.307 11 residues pruned to eliminate duplicates Z: 23 11.965 1.677 0.605 0.581 0.955 0.773 CB 0.919 24 residues pruned to eliminate duplicates Z: 11 13.978 1.748 0.482 0.870 1.000 1.000 CB 1.245 11 residues pruned to eliminate duplicates Z: 15 9.383 1.658 0.377 0.593 0.857 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 15 10.897 1.680 0.542 0.607 0.857 0.786 CB 1.184 15 residues pruned to eliminate duplicates Z: 9 7.808 1.685 0.448 0.479 0.875 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 10 13.022 1.703 0.607 0.839 1.000 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 16 10.491 1.627 0.446 0.600 0.933 0.667 CB 1.122 16 residues pruned to eliminate duplicates Z: 27 15.642 1.638 0.698 0.592 0.923 0.731 CB 1.094 27 residues pruned to eliminate duplicates Z: 11 14.783 1.690 0.671 0.800 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 23 14.795 1.673 0.542 0.654 0.955 0.864 CB 1.110 23 residues pruned to eliminate duplicates Z: 21 10.166 1.529 0.667 0.507 0.800 0.450 N 1.108 25 residues pruned to eliminate duplicates Z: 9 6.641 1.447 0.432 0.775 1.000 0.875 CB 0.889 9 residues pruned to eliminate duplicates Z: 16 10.493 1.519 0.805 0.527 0.800 0.533 CB 1.202 16 residues pruned to eliminate duplicates Z: 21 11.746 1.523 0.648 0.491 0.850 0.400 CB 1.243 18 residues pruned to eliminate duplicates Z: 9 7.421 1.342 0.762 0.791 1.000 0.750 O 0.859 9 residues pruned to eliminate duplicates Z: 18 9.813 1.627 0.635 0.475 0.882 0.647 CB 1.040 18 residues pruned to eliminate duplicates Z: 13 10.363 1.738 0.604 0.465 0.917 0.583 CB 1.213 13 residues pruned to eliminate duplicates Z: 14 10.388 1.708 0.469 0.448 0.923 0.692 N 1.313 14 residues pruned to eliminate duplicates Z: 10 8.483 1.795 0.456 0.390 0.889 0.333 CB 1.367 10 residues pruned to eliminate duplicates Z: 13 9.125 1.699 0.606 0.453 0.917 0.333 CB 1.106 13 residues pruned to eliminate duplicates Z: 15 8.953 1.682 0.688 0.375 0.857 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 16 8.665 1.657 0.617 0.375 0.933 0.467 CB 1.023 16 residues pruned to eliminate duplicates Z: 15 11.559 1.696 0.772 0.488 0.857 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 14 9.540 1.666 0.778 0.390 0.923 0.385 CB 1.087 14 residues pruned to eliminate duplicates Z: 12 8.646 1.745 0.563 0.378 0.909 0.455 CB 1.198 12 residues pruned to eliminate duplicates Z: 15 11.754 1.684 0.595 0.505 1.000 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 20 10.372 1.615 0.578 0.397 0.842 0.421 CB 1.235 23 residues pruned to eliminate duplicates Z: 6 2.621 1.582 0.086 0.299 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 14 9.747 1.832 0.080 0.486 0.923 0.615 N 1.501 12 residues pruned to eliminate duplicates Z: 6 3.913 1.431 0.363 0.452 0.800 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 9.899 1.841 0.210 0.543 1.000 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 8.186 1.834 0.095 0.515 0.909 0.545 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 6.925 1.901 -0.079 0.591 0.889 0.667 CB 1.360 10 residues pruned to eliminate duplicates Z: 10 9.945 1.877 0.205 0.611 1.000 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 19 14.415 1.829 0.576 0.636 0.833 0.556 CB 1.245 25 residues pruned to eliminate duplicates Z: 9 7.676 1.641 0.352 0.764 1.000 0.500 CB 0.968 9 residues pruned to eliminate duplicates Z: 17 6.697 1.665 0.046 0.587 0.812 0.312 CB 1.089 17 residues pruned to eliminate duplicates Z: 9 3.997 1.664 0.087 0.702 0.750 0.250 CB 0.867 9 residues pruned to eliminate duplicates Z: 10 7.896 1.682 0.449 0.829 1.000 0.444 CB 0.813 10 residues pruned to eliminate duplicates Z: 9 6.433 1.590 0.535 0.805 1.000 0.375 CB 0.714 9 residues pruned to eliminate duplicates Z: 17 12.743 1.721 0.438 0.781 0.938 0.500 CB 1.072 17 residues pruned to eliminate duplicates Z: 19 14.392 1.699 0.435 0.796 1.000 0.611 CB 1.074 19 residues pruned to eliminate duplicates Z: 7 7.491 1.800 0.512 0.784 0.833 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 13 11.849 1.797 0.403 0.754 0.917 0.750 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 13.120 1.802 0.593 0.794 0.909 0.818 CB 1.172 12 residues pruned to eliminate duplicates Z: 10 10.693 1.797 0.564 0.759 0.778 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 15 13.837 1.771 0.576 0.831 1.000 0.357 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 10.552 1.752 0.566 0.725 0.833 0.500 CB 1.088 13 residues pruned to eliminate duplicates Z: 12 15.718 1.784 0.720 0.858 1.000 0.727 CB 1.137 12 residues pruned to eliminate duplicates Z: 19 10.161 1.602 0.555 0.800 0.722 0.333 CB 1.024 19 residues pruned to eliminate duplicates Z: 16 10.141 1.789 0.587 0.426 0.800 0.467 CB 1.245 16 residues pruned to eliminate duplicates Z: 16 14.417 1.835 0.752 0.425 0.933 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 18 13.133 1.842 0.730 0.379 0.882 0.588 CB 1.289 18 residues pruned to eliminate duplicates Z: 16 13.569 1.887 0.783 0.480 0.867 0.533 CB 1.225 16 residues pruned to eliminate duplicates Z: 15 14.598 1.863 0.738 0.464 0.929 0.500 CB 1.345 15 residues pruned to eliminate duplicates Z: 16 12.485 1.832 0.890 0.421 0.933 0.533 CB 1.083 16 residues pruned to eliminate duplicates Z: 15 12.714 1.903 0.776 0.407 0.929 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 14 14.796 1.956 0.762 0.462 1.000 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 26 15.040 1.722 0.716 0.408 0.840 0.560 CB 1.335 26 residues pruned to eliminate duplicates Z: 17 11.465 1.801 0.791 0.377 0.750 0.500 CB 1.350 17 residues pruned to eliminate duplicates Z: 17 14.627 1.846 0.725 0.477 0.938 0.625 CB 1.253 17 residues pruned to eliminate duplicates Z: 29 15.015 1.792 0.494 0.503 0.929 0.571 CB 1.138 29 residues pruned to eliminate duplicates Z: 23 12.606 1.804 0.593 0.465 0.864 0.636 CB 1.123 23 residues pruned to eliminate duplicates Z: 29 13.700 1.722 0.567 0.446 0.929 0.571 CB 1.093 29 residues pruned to eliminate duplicates Z: 20 17.047 1.875 0.685 0.588 1.000 0.684 CB 1.138 20 residues pruned to eliminate duplicates Z: 10 7.940 1.682 0.467 0.674 0.778 0.444 N 1.175 10 residues pruned to eliminate duplicates Z: 18 6.586 1.554 0.237 0.531 0.824 0.471 CB 0.979 18 residues pruned to eliminate duplicates Z: 27 13.019 1.759 0.532 0.501 0.885 0.538 CB 1.069 27 residues pruned to eliminate duplicates Z: 30 10.900 1.751 0.395 0.423 0.793 0.517 CB 1.132 30 residues pruned to eliminate duplicates Z: 8 6.023 1.657 0.247 0.846 0.857 0.857 CB 0.955 8 residues pruned to eliminate duplicates Z: 15 10.279 1.595 0.436 0.753 0.857 0.714 CB 1.117 15 residues pruned to eliminate duplicates Z: 27 21.423 1.789 0.727 0.682 1.000 0.808 CB 1.151 27 residues pruned to eliminate duplicates Z: 15 4.522 1.434 0.560 0.398 0.571 0.286 N 1.053 15 residues pruned to eliminate duplicates Z: 19 11.438 1.641 0.383 0.562 0.944 0.556 CB 1.185 28 residues pruned to eliminate duplicates Z: 31 18.991 1.775 0.673 0.573 0.967 0.633 CB 1.126 31 residues pruned to eliminate duplicates Z: 8 3.302 1.601 0.225 0.490 0.571 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 19 6.448 1.642 0.309 0.305 0.778 0.389 CB 1.130 19 residues pruned to eliminate duplicates Z: 19 7.329 1.663 0.288 0.393 0.778 0.278 CB 1.160 19 residues pruned to eliminate duplicates Z: 17 6.753 1.634 0.401 0.489 0.688 0.438 CB 1.085 17 residues pruned to eliminate duplicates Z: 21 7.329 1.704 0.226 0.415 0.750 0.400 CB 1.143 21 residues pruned to eliminate duplicates Z: 19 8.560 1.740 0.427 0.354 0.833 0.333 CB 1.142 19 residues pruned to eliminate duplicates Z: 11 7.031 1.646 0.307 0.585 0.800 0.500 CB 1.191 11 residues pruned to eliminate duplicates Z: 15 6.047 1.784 0.237 0.273 0.714 0.571 CB 1.327 14 residues pruned to eliminate duplicates 6 1.437 1.334 0.289 0.100 0.600 0.200 O 1.038 ? Z: 7 3.722 1.338 1.105 0.290 0.833 0.333 CA 0.819 7 residues pruned to eliminate duplicates Z: 13 8.526 1.854 0.437 0.405 0.750 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 6 4.827 1.720 0.751 0.302 0.800 0.800 N 1.116 6 residues pruned to eliminate duplicates Z: 18 7.993 1.717 0.398 0.348 0.824 0.471 CB 1.157 17 residues pruned to eliminate duplicates Z: 11 10.226 1.867 0.331 0.651 0.900 0.600 CB 1.256 10 residues pruned to eliminate duplicates Z: 9 12.309 1.886 0.599 0.753 0.875 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 25 14.903 1.798 0.491 0.539 0.875 0.625 CB 1.248 25 residues pruned to eliminate duplicates Z: 24 15.929 1.827 0.542 0.579 0.913 0.565 CB 1.197 24 residues pruned to eliminate duplicates Z: 19 14.554 1.872 0.499 0.618 0.944 0.556 CB 1.158 19 residues pruned to eliminate duplicates Z: 20 11.862 1.901 0.425 0.535 0.842 0.526 CB 1.153 20 residues pruned to eliminate duplicates Z: 16 8.937 1.804 0.354 0.588 0.800 0.467 CB 1.085 16 residues pruned to eliminate duplicates Z: 26 15.644 1.831 0.645 0.512 0.880 0.600 CB 1.166 26 residues pruned to eliminate duplicates Z: 25 17.364 1.839 0.664 0.557 0.875 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 28 15.461 1.800 0.548 0.511 0.852 0.704 CB 1.241 28 residues pruned to eliminate duplicates Z: 25 16.570 1.840 0.505 0.600 0.917 0.500 CB 1.211 25 residues pruned to eliminate duplicates Z: 23 12.585 1.850 0.432 0.486 0.864 0.500 CB 1.190 23 residues pruned to eliminate duplicates Z: 15 12.620 1.994 0.624 0.489 0.786 0.429 CB 1.340 15 residues pruned to eliminate duplicates Z: 24 13.912 1.799 0.529 0.591 0.913 0.652 CB 1.059 24 residues pruned to eliminate duplicates Z: 25 15.104 1.823 0.569 0.544 0.875 0.417 CB 1.181 25 residues pruned to eliminate duplicates Z: 28 13.190 1.765 0.585 0.505 0.741 0.481 CB 1.219 28 residues pruned to eliminate duplicates Z: 25 16.016 1.829 0.548 0.575 0.917 0.583 CB 1.171 25 residues pruned to eliminate duplicates Z: 26 14.736 1.814 0.612 0.486 0.880 0.520 CB 1.162 26 residues pruned to eliminate duplicates Z: 17 13.829 1.802 0.735 0.514 0.938 0.688 CB 1.164 17 residues pruned to eliminate duplicates Z: 10 9.603 1.630 0.710 0.706 1.000 0.889 CB 0.952 10 residues pruned to eliminate duplicates Z: 25 17.225 1.822 0.606 0.599 0.917 0.500 CB 1.192 25 residues pruned to eliminate duplicates Z: 25 16.261 1.824 0.553 0.565 0.875 0.583 CB 1.257 25 residues pruned to eliminate duplicates Z: 26 15.685 1.785 0.586 0.541 0.840 0.560 CB 1.268 26 residues pruned to eliminate duplicates Z: 16 12.014 1.743 0.922 0.491 0.867 0.733 CB 1.078 16 residues pruned to eliminate duplicates Z: 29 15.013 1.767 0.473 0.514 0.929 0.643 CB 1.158 29 residues pruned to eliminate duplicates Z: 28 16.078 1.766 0.571 0.535 0.926 0.481 CB 1.164 28 residues pruned to eliminate duplicates Z: 31 13.101 1.720 0.459 0.528 0.867 0.567 CB 1.070 31 residues pruned to eliminate duplicates Z: 13 8.128 1.632 0.547 0.587 0.917 0.750 CB 0.933 13 residues pruned to eliminate duplicates Z: 27 17.002 1.827 0.626 0.537 0.962 0.500 CB 1.126 27 residues pruned to eliminate duplicates Z: 12 12.895 1.858 0.425 0.625 0.909 0.909 CB 1.436 12 residues pruned to eliminate duplicates Z: 15 12.735 1.732 0.335 0.563 1.000 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 14 12.116 1.798 0.379 0.624 0.923 0.846 CB 1.307 14 residues pruned to eliminate duplicates Z: 21 11.954 1.693 0.268 0.567 0.900 0.550 N 1.297 27 residues pruned to eliminate duplicates Z: 6 3.458 1.355 0.815 0.326 1.000 0.800 CA 0.761 Z: 6 3.724 1.493 0.886 0.294 0.800 0.400 CA 0.931 12 residues pruned to eliminate duplicates Z: 21 14.819 1.816 0.628 0.528 0.800 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 6 7.678 1.544 1.121 0.426 1.000 1.000 N 1.132 Z: 8 2.904 1.489 -0.023 0.592 0.571 0.143 CB 1.208 8 residues pruned to eliminate duplicates Z: 21 11.536 1.695 0.308 0.510 0.900 0.750 CB 1.281 27 residues pruned to eliminate duplicates Z: 17 12.067 1.691 0.425 0.538 0.875 0.625 CB 1.379 17 residues pruned to eliminate duplicates Z: 21 11.881 1.759 0.467 0.544 0.850 0.750 CB 1.160 21 residues pruned to eliminate duplicates Z: 19 13.784 1.775 0.564 0.552 0.889 0.556 CB 1.251 19 residues pruned to eliminate duplicates Z: 18 9.705 1.736 0.430 0.399 0.941 0.529 CB 1.120 18 residues pruned to eliminate duplicates Z: 21 13.219 1.712 0.455 0.565 0.900 0.750 CB 1.239 21 residues pruned to eliminate duplicates Z: 11 6.955 1.481 0.525 0.492 0.900 0.300 CB 1.091 11 residues pruned to eliminate duplicates Z: 28 13.079 1.654 0.570 0.554 0.778 0.630 CB 1.182 28 residues pruned to eliminate duplicates Z: 10 6.002 1.569 0.482 0.713 0.889 0.556 CB 0.798 10 residues pruned to eliminate duplicates Z: 25 16.435 1.584 0.633 0.594 1.000 0.625 CB 1.186 18 residues pruned to eliminate duplicates Z: 14 9.554 1.420 0.519 0.862 0.923 0.692 CB 0.977 19 residues pruned to eliminate duplicates Z: 14 7.958 1.413 0.411 0.751 0.846 0.462 CB 1.046 14 residues pruned to eliminate duplicates Z: 27 12.648 1.637 0.367 0.536 0.923 0.423 CB 1.160 27 residues pruned to eliminate duplicates Z: 9 5.607 1.443 0.497 0.517 0.875 0.500 N 1.031 9 residues pruned to eliminate duplicates Z: 7 4.440 1.405 0.650 0.538 0.833 0.833 N 0.904 7 residues pruned to eliminate duplicates Z: 10 4.236 1.514 0.303 0.394 0.778 0.444 CB 1.029 10 residues pruned to eliminate duplicates Z: 10 4.354 1.461 0.637 0.392 0.667 0.444 CB 1.020 10 residues pruned to eliminate duplicates Z: 13 5.148 1.453 0.546 0.326 0.833 0.417 CB 0.961 13 residues pruned to eliminate duplicates Z: 11 5.226 1.495 0.365 0.506 0.700 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 15 7.106 1.458 0.693 0.496 0.786 0.571 CB 0.983 11 residues pruned to eliminate duplicates Z: 13 9.547 1.407 0.577 0.759 0.917 0.750 CB 1.076 17 residues pruned to eliminate duplicates Z: 6 3.370 1.509 -0.037 0.561 1.000 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 14 16.317 1.820 0.594 0.688 1.000 0.692 CB 1.313 21 residues pruned to eliminate duplicates Z: 6 2.794 1.237 0.883 0.402 0.800 0.200 N 0.744 6 residues pruned to eliminate duplicates Z: 14 12.959 1.813 0.599 0.656 0.846 0.462 CB 1.267 14 residues pruned to eliminate duplicates Z: 12 13.871 1.831 0.739 0.700 1.000 0.636 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 3.943 1.403 0.365 0.430 1.000 0.429 N 0.837 8 residues pruned to eliminate duplicates Z: 14 11.908 1.800 0.632 0.667 0.846 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 6 4.286 1.218 1.099 0.439 1.000 0.600 CA 0.798 6 residues pruned to eliminate duplicates Z: 12 15.467 1.836 0.795 0.650 0.909 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 6 4.503 1.639 0.236 0.455 1.000 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 19 13.654 1.806 0.490 0.580 0.944 0.667 CB 1.172 18 residues pruned to eliminate duplicates Z: 6 5.817 1.423 0.752 0.449 1.000 0.800 N 1.101 6 residues pruned to eliminate duplicates Z: 16 14.161 1.883 0.669 0.646 0.933 0.867 CB 1.088 16 residues pruned to eliminate duplicates Z: 16 15.800 1.834 0.715 0.630 0.933 0.867 CB 1.230 19 residues pruned to eliminate duplicates Z: 6 6.364 1.513 0.678 0.466 1.000 1.000 CA 1.160 6 residues pruned to eliminate duplicates Z: 17 16.548 1.874 0.732 0.658 0.938 0.750 CB 1.174 14 residues pruned to eliminate duplicates 674 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 6 E: 9 F: 8 G: 8 H: 6 I: 6 J: 10 K: 47 L: 13 M: 22 N: 14 O: 10 P: 24 Q: 40 R: 20 S: 29 T: 25 U: 39 V: 17 W: 19 X: 84 Y: 29 Z: 24 Z: 47 Z: 46 Z: 7 Z: 19 Z: 24 CC for partial structure against native data = 31.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.457, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2843 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 763 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 13.993 1.872 0.701 0.520 0.867 0.733 CB 1.283 B: 11 11.582 1.850 0.406 0.581 1.000 0.900 CB 1.304 C: 31 14.889 1.854 0.512 0.470 0.800 0.600 CB 1.249 16 residues pruned to eliminate duplicates D: 12 13.488 2.007 0.271 0.671 1.000 0.727 CB 1.362 E: 13 10.986 1.908 0.466 0.519 0.833 0.500 CB 1.335 10 residues pruned to eliminate duplicates F: 13 20.813 1.897 0.863 0.747 1.000 0.750 CB 1.363 G: 14 21.454 1.885 1.064 0.758 0.923 0.769 CB 1.317 13 residues pruned to eliminate duplicates H: 6 3.492 2.008 -0.057 0.805 1.000 1.000 CB 0.632 I: 11 13.508 2.030 0.310 0.686 1.000 0.900 CB 1.354 10 residues pruned to eliminate duplicates J: 15 21.171 1.935 0.779 0.638 1.000 0.714 CB 1.445 K: 7 3.856 1.768 0.343 0.833 1.000 0.667 CB 0.498 L: 19 14.935 1.814 0.501 0.616 0.889 0.500 N 1.303 19 residues pruned to eliminate duplicates M: 8 10.605 1.840 0.436 0.529 1.000 0.714 N 1.474 8 residues pruned to eliminate duplicates N: 8 10.397 1.763 0.789 0.595 0.857 0.714 N 1.327 O: 16 16.521 1.789 0.827 0.631 0.867 0.533 CB 1.332 14 residues pruned to eliminate duplicates P: 9 13.272 1.627 0.643 0.923 1.000 1.000 CB 1.234 Q: 10 5.978 1.623 0.242 0.572 0.778 0.778 CB 1.186 R: 20 16.525 1.835 0.554 0.552 0.947 0.842 CB 1.335 8 residues pruned to eliminate duplicates S: 10 10.355 1.590 0.446 0.927 1.000 1.000 CB 1.052 9 residues pruned to eliminate duplicates T: 20 17.687 1.820 0.654 0.565 0.947 0.842 CB 1.336 20 residues pruned to eliminate duplicates U: 11 13.105 2.037 0.429 0.698 0.900 0.800 CB 1.320 11 residues pruned to eliminate duplicates V: 9 9.149 1.678 0.955 0.428 0.875 0.625 N 1.214 W: 6 2.636 1.646 0.802 0.302 0.400 0.400 N 1.240 X: 15 11.883 1.759 0.597 0.542 0.857 0.857 CB 1.266 Y: 17 18.351 1.897 0.745 0.574 0.938 0.812 N 1.376 17 residues pruned to eliminate duplicates Z: 12 8.641 1.566 0.159 0.928 1.000 1.000 CB 1.005 Z: 6 6.064 1.792 0.744 0.620 0.800 0.600 CB 0.968 Z: 13 10.408 1.902 0.288 0.561 1.000 0.750 CB 1.156 13 residues pruned to eliminate duplicates Z: 13 9.599 1.875 0.702 0.508 0.917 0.750 CB 0.939 Z: 8 2.695 1.590 0.405 0.318 0.714 0.429 CB 0.781 Z: 10 14.797 1.768 0.439 0.921 1.000 1.000 CB 1.365 Z: 28 17.344 1.673 0.635 0.530 0.926 0.667 CB 1.280 19 residues pruned to eliminate duplicates Z: 9 5.384 1.699 0.513 0.270 0.750 0.625 N 1.281 9 residues pruned to eliminate duplicates Z: 6 4.452 1.815 0.442 0.443 0.800 0.600 CB 1.008 Z: 14 17.348 1.732 0.416 0.885 1.000 0.846 CB 1.417 Z: 11 8.894 2.049 0.002 0.561 1.000 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 13.646 1.917 0.427 0.788 1.000 0.889 CB 1.291 Z: 6 7.442 1.808 0.475 0.543 0.800 0.400 CB 1.496 Z: 7 5.061 1.615 0.545 0.499 0.833 0.667 CB 0.994 Z: 22 25.235 1.787 0.758 0.868 1.000 0.714 CB 1.282 10 residues pruned to eliminate duplicates Z: 12 18.389 1.820 0.781 0.814 1.000 0.818 CB 1.302 12 residues pruned to eliminate duplicates Z: 16 19.203 1.891 0.643 0.606 1.000 0.667 CB 1.444 16 residues pruned to eliminate duplicates Z: 7 4.340 1.691 0.284 0.497 0.833 0.500 CB 0.982 Z: 12 10.136 1.876 0.594 0.446 0.818 0.455 CB 1.320 Z: 17 14.946 1.725 0.617 0.820 0.938 0.750 CB 1.082 Z: 9 17.696 1.793 1.009 0.826 1.000 0.875 CB 1.310 6 residues pruned to eliminate duplicates Z: 9 3.562 1.549 0.164 0.254 0.750 0.375 CB 1.235 Z: 9 4.725 1.605 0.176 0.414 0.750 0.625 O 1.290 Z: 10 8.634 1.652 0.423 0.613 0.889 0.778 CB 1.237 Z: 11 10.974 1.713 0.398 0.543 1.000 0.600 CB 1.390 Z: 6 3.157 1.660 0.587 0.523 0.600 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 10 10.370 1.787 0.771 0.544 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 6 3.740 1.746 0.411 0.415 0.800 0.400 CB 0.928 Z: 8 7.306 1.678 0.424 0.637 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 15 15.284 1.627 0.677 0.839 1.000 0.786 N 1.117 14 residues pruned to eliminate duplicates Z: 15 11.939 1.829 0.561 0.581 0.857 0.714 CB 1.206 Z: 6 3.013 1.642 0.530 0.383 0.800 0.400 CB 0.759 5 residues pruned to eliminate duplicates Z: 6 4.683 1.720 0.269 0.818 1.000 0.600 CB 0.728 Z: 16 15.011 1.709 0.592 0.903 0.933 0.667 CB 1.088 Z: 11 4.568 1.524 0.727 0.384 0.600 0.500 CB 1.035 6 residues pruned to eliminate duplicates Z: 12 15.622 1.827 0.524 0.841 1.000 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 19 14.368 1.770 0.422 0.573 0.944 0.778 CB 1.328 19 residues pruned to eliminate duplicates Z: 12 5.586 1.433 0.125 0.825 0.909 0.545 CB 0.867 Z: 10 10.946 1.711 0.554 0.893 0.889 0.889 CB 1.109 7 1.705 1.564 0.038 0.244 0.667 0.500 CB 0.864 ? Z: 16 7.262 1.548 0.494 0.432 0.733 0.533 CB 1.186 5 residues pruned to eliminate duplicates Z: 8 4.725 1.617 0.645 0.457 0.857 0.857 CB 0.819 Z: 9 9.321 1.617 0.820 0.875 1.000 0.750 CB 0.814 7 residues pruned to eliminate duplicates Z: 21 13.903 1.751 0.298 0.594 0.950 0.500 CB 1.315 21 residues pruned to eliminate duplicates Z: 12 14.510 1.802 0.242 0.861 1.000 0.909 CB 1.436 12 residues pruned to eliminate duplicates Z: 36 13.669 1.731 0.485 0.432 0.829 0.486 CB 1.165 Z: 8 11.260 1.944 0.742 0.573 1.000 0.714 CB 1.171 Z: 8 12.362 1.801 0.620 0.703 0.857 0.714 O 1.553 7 residues pruned to eliminate duplicates Z: 12 18.089 1.900 0.699 0.844 1.000 0.909 CB 1.258 12 residues pruned to eliminate duplicates Z: 10 9.448 1.603 0.552 0.744 0.889 0.556 CB 1.145 Z: 8 16.097 1.784 0.702 0.757 1.000 0.857 CB 1.595 8 residues pruned to eliminate duplicates Z: 18 15.617 1.743 0.354 0.907 1.000 0.706 CB 1.141 16 residues pruned to eliminate duplicates Z: 16 11.306 1.668 0.434 0.579 0.933 0.667 CB 1.212 15 residues pruned to eliminate duplicates Z: 21 6.519 1.573 0.473 0.307 0.800 0.450 CB 0.974 8 1.991 1.553 0.389 0.266 0.571 0.286 CB 0.797 ? Z: 11 8.083 1.523 0.455 0.715 0.900 0.800 CB 1.055 Z: 15 17.103 1.887 0.635 0.682 1.000 0.857 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 8.417 1.717 0.779 0.430 0.769 0.538 CB 1.067 Z: 11 11.157 1.623 0.531 0.857 1.000 0.700 CB 1.046 Z: 15 11.300 1.741 0.604 0.564 0.929 0.786 CB 1.095 7 residues pruned to eliminate duplicates Z: 9 9.966 1.691 0.308 0.883 1.000 1.000 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 4.842 1.594 0.502 0.367 0.667 0.333 CA 1.166 Z: 6 7.240 1.597 0.737 0.675 0.800 0.800 N 1.242 Z: 17 10.367 1.692 0.407 0.415 0.938 0.625 CB 1.270 15 residues pruned to eliminate duplicates Z: 13 7.980 1.702 0.783 0.438 0.750 0.417 CB 1.079 Z: 12 11.090 1.746 0.483 0.604 1.000 0.727 CB 1.169 21 residues pruned to eliminate duplicates Z: 7 5.256 1.705 0.564 0.416 1.000 0.833 CB 0.878 Z: 7 3.675 1.819 0.484 0.804 1.000 0.500 CB 0.426 Z: 10 15.621 1.946 0.560 0.583 1.000 0.667 CB 1.584 13 residues pruned to eliminate duplicates Z: 9 11.094 1.844 0.453 0.759 0.875 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 11 8.446 1.478 0.496 0.868 0.900 0.600 CB 0.981 12 residues pruned to eliminate duplicates Z: 13 12.088 1.847 0.796 0.526 0.833 0.833 CB 1.230 9 residues pruned to eliminate duplicates Z: 10 11.099 1.707 0.728 0.624 0.778 0.556 N 1.434 10 residues pruned to eliminate duplicates Z: 10 14.670 1.714 0.483 0.893 1.000 0.889 CB 1.381 Z: 7 3.339 1.608 0.723 0.510 0.833 0.833 CB 0.584 7 residues pruned to eliminate duplicates Z: 14 6.953 1.693 0.119 0.432 0.923 0.462 N 1.183 Z: 7 5.936 1.542 0.439 0.711 0.833 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 16 10.583 1.667 0.457 0.704 0.867 0.667 CB 1.078 16 residues pruned to eliminate duplicates Z: 12 13.037 1.914 0.630 0.470 1.000 0.818 CB 1.299 8 residues pruned to eliminate duplicates Z: 19 11.776 1.816 0.479 0.610 0.889 0.611 CB 1.047 13 residues pruned to eliminate duplicates Z: 11 15.821 1.697 0.962 0.790 0.900 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 2.934 1.561 0.149 0.375 0.750 0.625 CB 0.882 9 residues pruned to eliminate duplicates Z: 24 12.196 1.707 0.602 0.501 0.913 0.565 CB 1.017 Z: 15 19.395 1.759 1.171 0.706 0.929 0.643 CB 1.213 15 residues pruned to eliminate duplicates Z: 9 15.656 1.814 0.694 0.883 1.000 0.875 CB 1.303 9 residues pruned to eliminate duplicates Z: 20 16.202 1.829 0.643 0.500 0.947 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 21 13.850 1.658 0.520 0.825 0.900 0.400 CB 1.030 10 residues pruned to eliminate duplicates Z: 15 10.478 1.694 0.427 0.580 0.857 0.714 CB 1.251 15 residues pruned to eliminate duplicates Z: 11 10.840 1.494 0.460 0.916 1.000 0.800 CB 1.110 12 residues pruned to eliminate duplicates Z: 9 10.019 1.831 0.987 0.354 1.000 0.500 N 1.140 7 residues pruned to eliminate duplicates Z: 14 10.086 1.837 0.701 0.458 0.769 0.692 CB 1.215 14 residues pruned to eliminate duplicates Z: 14 18.061 1.771 1.070 0.878 0.923 0.615 CB 1.074 15 residues pruned to eliminate duplicates 6 1.427 1.643 -0.053 0.811 1.000 0.800 CB 0.313 ? Z: 15 11.589 1.614 0.741 0.677 0.857 0.643 CB 1.092 15 residues pruned to eliminate duplicates Z: 16 10.360 1.825 0.497 0.555 0.867 0.600 CB 1.070 16 residues pruned to eliminate duplicates Z: 12 12.652 1.782 0.498 0.652 1.000 0.909 CB 1.240 12 residues pruned to eliminate duplicates Z: 30 15.356 1.780 0.505 0.472 0.897 0.621 CB 1.222 30 residues pruned to eliminate duplicates Z: 21 18.369 1.756 0.531 0.852 1.000 0.750 CB 1.131 21 residues pruned to eliminate duplicates Z: 16 15.402 1.616 0.603 0.774 1.000 0.800 CB 1.205 16 residues pruned to eliminate duplicates Z: 21 14.912 1.738 0.545 0.568 0.900 0.750 CB 1.292 21 residues pruned to eliminate duplicates Z: 6 3.719 1.387 0.136 0.667 1.000 0.800 CB 0.904 Z: 8 2.438 1.742 0.306 0.339 0.714 0.571 CB 0.676 Z: 13 5.298 1.669 0.593 0.238 0.750 0.500 N 1.038 8 residues pruned to eliminate duplicates Z: 22 12.305 1.707 0.610 0.543 0.857 0.667 CB 1.092 22 residues pruned to eliminate duplicates Z: 13 7.202 1.406 0.218 0.789 0.917 0.667 CB 1.027 Z: 13 12.659 1.769 0.174 0.889 0.917 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 11 8.849 1.448 0.434 0.873 1.000 0.800 CB 0.982 12 residues pruned to eliminate duplicates Z: 10 8.519 1.729 0.700 0.563 1.000 0.444 CB 0.909 Z: 7 4.520 1.617 1.066 0.866 1.000 1.000 CB 0.404 Z: 10 4.528 1.496 0.580 0.495 0.778 0.333 CB 0.825 Z: 6 5.837 1.607 0.680 0.582 0.800 0.600 CB 1.118 Z: 9 6.360 1.605 0.442 0.822 0.875 0.750 CB 0.840 9 residues pruned to eliminate duplicates Z: 20 15.853 1.813 0.626 0.505 1.000 0.526 CB 1.228 20 residues pruned to eliminate duplicates Z: 21 22.412 1.805 0.628 0.879 1.000 0.900 CB 1.236 21 residues pruned to eliminate duplicates Z: 16 14.804 1.827 0.516 0.869 1.000 0.867 CB 1.008 16 residues pruned to eliminate duplicates Z: 12 8.728 1.449 0.306 0.846 1.000 0.636 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 10.001 1.611 0.269 0.909 1.000 0.750 CB 1.227 9 residues pruned to eliminate duplicates Z: 14 7.901 1.784 0.400 0.391 0.769 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 15 8.137 1.447 0.542 0.861 0.929 0.571 CB 0.771 11 residues pruned to eliminate duplicates Z: 8 4.185 1.670 0.126 0.806 0.857 0.857 CB 0.752 8 residues pruned to eliminate duplicates Z: 12 10.015 1.739 0.972 0.438 0.727 0.636 CB 1.290 10 residues pruned to eliminate duplicates Z: 15 11.910 1.771 0.662 0.585 0.857 0.714 CB 1.163 10 residues pruned to eliminate duplicates Z: 21 13.533 1.690 0.716 0.480 1.000 0.650 CB 1.065 21 residues pruned to eliminate duplicates Z: 7 8.354 1.781 0.627 0.500 0.833 0.833 CB 1.413 Z: 11 11.682 1.898 0.279 0.622 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 14 17.794 1.702 0.780 0.888 1.000 0.846 CB 1.174 15 residues pruned to eliminate duplicates Z: 8 3.027 1.403 0.304 0.338 0.857 0.429 CB 0.871 Z: 22 24.227 1.791 0.698 0.853 0.952 0.762 CB 1.349 22 residues pruned to eliminate duplicates Z: 11 10.372 1.871 0.267 0.562 0.900 0.600 N 1.448 11 residues pruned to eliminate duplicates Z: 11 6.849 1.789 0.616 0.323 0.900 0.600 CB 1.011 12 residues pruned to eliminate duplicates Z: 7 3.433 1.331 -0.001 0.669 1.000 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 12 5.639 1.659 0.776 0.290 0.636 0.545 CB 1.148 Z: 16 15.017 1.793 0.647 0.585 1.000 0.467 CB 1.211 14 residues pruned to eliminate duplicates Z: 10 5.637 1.783 0.133 0.478 0.889 0.444 CB 1.070 Z: 12 12.280 1.779 0.508 0.883 1.000 0.818 CB 0.998 12 residues pruned to eliminate duplicates Z: 10 12.975 1.799 0.752 0.857 0.889 0.889 CB 1.137 10 residues pruned to eliminate duplicates Z: 15 10.815 1.770 0.410 0.533 0.929 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 17 5.065 1.611 0.597 0.095 0.750 0.375 CB 1.103 7 residues pruned to eliminate duplicates Z: 10 9.715 1.595 0.989 0.582 0.889 0.556 CB 1.061 4 residues pruned to eliminate duplicates Z: 6 2.857 1.482 0.531 0.240 0.800 0.600 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 7.468 1.703 0.192 0.799 1.000 1.000 CB 1.267 4 residues pruned to eliminate duplicates Z: 13 9.001 1.636 0.834 0.518 0.917 0.667 CB 0.928 13 residues pruned to eliminate duplicates Z: 6 3.496 1.451 0.011 0.863 1.000 1.000 CB 0.781 Z: 11 8.594 1.674 0.533 0.515 0.800 0.700 CB 1.305 Z: 13 13.216 1.746 0.092 0.917 1.000 0.917 CB 1.413 13 residues pruned to eliminate duplicates Z: 14 10.733 1.668 0.547 0.491 0.923 0.462 N 1.262 14 residues pruned to eliminate duplicates Z: 11 14.957 1.899 0.579 0.779 1.000 0.800 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 3.486 1.524 0.563 0.093 0.833 0.667 CB 1.211 Z: 9 9.602 1.735 0.627 0.553 0.875 0.750 CB 1.305 Z: 9 4.817 1.649 0.600 0.419 0.750 0.250 CB 0.936 Z: 25 7.075 1.718 0.300 0.235 0.708 0.500 N 1.242 6 residues pruned to eliminate duplicates Z: 28 16.576 1.844 0.587 0.502 0.852 0.593 CB 1.277 28 residues pruned to eliminate duplicates Z: 8 13.404 1.990 0.507 0.731 1.000 0.714 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 4.167 1.856 0.203 0.349 0.889 0.667 CB 0.824 10 residues pruned to eliminate duplicates Z: 16 11.171 1.579 0.532 0.864 1.000 0.733 CB 0.874 10 residues pruned to eliminate duplicates Z: 12 8.302 1.773 0.281 0.516 0.818 0.727 CB 1.326 Z: 8 5.734 1.670 0.249 0.690 0.857 0.857 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 2.758 1.669 0.490 0.492 0.667 0.333 CB 0.685 Z: 20 11.053 1.565 0.473 0.856 0.947 0.421 CB 0.857 20 residues pruned to eliminate duplicates Z: 12 3.394 1.711 0.480 0.225 0.636 0.364 CB 0.876 Z: 8 6.164 1.546 0.584 0.423 0.857 0.429 CB 1.202 4 residues pruned to eliminate duplicates Z: 26 19.767 1.705 0.547 0.791 0.960 0.800 CB 1.209 26 residues pruned to eliminate duplicates Z: 11 3.900 1.701 0.384 0.311 0.700 0.700 CB 0.923 11 residues pruned to eliminate duplicates Z: 7 4.239 1.616 0.086 0.409 0.833 0.500 N 1.302 Z: 8 9.057 1.781 0.558 0.726 0.857 0.714 CB 1.174 13 residues pruned to eliminate duplicates Z: 8 3.807 1.554 0.499 0.459 0.714 0.714 CB 0.901 7 residues pruned to eliminate duplicates Z: 9 4.682 1.772 0.130 0.435 0.875 0.625 CB 1.011 Z: 21 15.433 1.732 0.566 0.847 1.000 0.750 CB 0.944 21 residues pruned to eliminate duplicates Z: 9 9.818 1.701 0.714 0.728 0.875 0.875 CB 1.107 Z: 18 15.368 1.719 0.446 0.905 0.941 0.765 CB 1.134 18 residues pruned to eliminate duplicates Z: 14 5.391 1.543 0.402 0.394 0.769 0.385 CB 1.005 14 residues pruned to eliminate duplicates Z: 22 16.058 1.701 0.810 0.571 0.905 0.571 CB 1.175 25 residues pruned to eliminate duplicates Z: 9 2.382 1.580 0.020 0.272 0.750 0.625 CB 0.902 9 residues pruned to eliminate duplicates Z: 20 11.050 1.814 0.511 0.463 0.947 0.474 CB 1.013 20 residues pruned to eliminate duplicates Z: 13 9.081 1.705 0.467 0.516 0.833 0.750 CB 1.237 13 residues pruned to eliminate duplicates 6 0.728 1.322 0.826 0.380 0.600 0.600 CB 0.255 ? Z: 15 10.225 1.787 0.415 0.536 0.929 0.786 CB 1.124 15 residues pruned to eliminate duplicates Z: 16 17.681 1.753 0.831 0.675 1.000 0.733 CB 1.210 23 residues pruned to eliminate duplicates Z: 9 4.335 1.647 0.434 0.475 0.625 0.375 CB 1.065 6 residues pruned to eliminate duplicates Z: 13 11.535 1.606 0.651 0.575 1.000 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 8 7.980 1.755 0.555 0.466 0.857 0.714 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 2.206 1.306 0.446 0.430 0.600 0.600 CB 0.936 Z: 8 14.011 1.721 0.809 0.887 1.000 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 11 15.772 1.918 0.581 0.726 1.000 0.800 CB 1.342 19 residues pruned to eliminate duplicates Z: 8 9.300 1.633 0.464 0.850 1.000 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 12 10.663 1.436 0.663 0.846 1.000 0.818 CB 1.000 11 residues pruned to eliminate duplicates Z: 10 13.236 1.818 0.770 0.631 1.000 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 12 8.573 1.692 0.151 0.540 1.000 0.636 CB 1.276 6 residues pruned to eliminate duplicates Z: 8 5.252 1.883 0.536 0.383 0.857 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 9.203 1.792 0.736 0.560 0.800 0.700 CB 1.103 11 residues pruned to eliminate duplicates Z: 7 5.339 1.673 0.249 0.734 0.833 0.333 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 9.400 1.741 0.817 0.595 0.875 0.625 CB 1.097 Z: 6 5.302 1.681 0.361 0.436 0.800 0.800 CB 1.383 6 residues pruned to eliminate duplicates Z: 19 11.030 1.801 0.481 0.416 0.944 0.722 CB 1.126 19 residues pruned to eliminate duplicates Z: 6 3.972 1.783 0.461 0.599 0.800 0.600 CB 0.776 Z: 19 15.026 1.802 0.488 0.604 0.944 0.778 N 1.267 18 residues pruned to eliminate duplicates Z: 15 11.148 1.636 0.541 0.875 1.000 0.857 CB 0.859 15 residues pruned to eliminate duplicates Z: 10 4.333 1.197 0.425 0.527 0.889 0.667 N 0.927 Z: 8 5.600 1.668 0.295 0.480 0.857 0.429 CB 1.166 Z: 10 12.969 1.595 0.722 0.916 1.000 0.889 CB 1.112 10 residues pruned to eliminate duplicates Z: 14 6.819 1.751 0.398 0.485 0.846 0.385 CB 0.927 7 residues pruned to eliminate duplicates Z: 16 10.382 1.725 0.646 0.499 0.733 0.533 CB 1.289 16 residues pruned to eliminate duplicates Z: 20 8.361 1.773 0.498 0.560 0.842 0.474 CB 0.810 7 residues pruned to eliminate duplicates Z: 6 4.399 1.495 0.374 0.751 0.600 0.400 CB 1.275 5 residues pruned to eliminate duplicates Z: 6 4.783 1.282 0.498 0.795 0.800 0.600 CB 1.075 Z: 8 3.222 1.552 0.355 0.374 0.571 0.429 N 1.159 Z: 6 4.686 1.860 0.418 0.618 0.800 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 19 12.071 1.807 0.624 0.428 0.944 0.278 CB 1.106 19 residues pruned to eliminate duplicates Z: 10 5.463 1.524 0.590 0.308 1.000 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 29 19.407 1.793 0.545 0.711 0.929 0.750 CB 1.176 37 residues pruned to eliminate duplicates Z: 15 5.969 1.618 0.263 0.536 0.929 0.500 CB 0.812 Z: 10 11.966 1.607 0.704 0.802 1.000 0.778 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 9.063 1.498 0.670 0.823 1.000 0.500 O 1.118 Z: 9 4.768 1.528 0.163 0.648 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates 7 1.381 1.362 0.862 0.317 0.667 0.333 CB 0.408 ? Z: 10 10.934 1.651 0.625 0.695 0.889 0.778 CB 1.279 Z: 6 3.576 1.499 -0.006 0.533 1.000 0.800 CB 1.039 Z: 6 3.876 1.739 0.409 0.477 0.800 0.400 CB 0.905 6 residues pruned to eliminate duplicates Z: 20 13.724 1.585 0.372 0.861 1.000 0.684 CB 1.064 20 residues pruned to eliminate duplicates Z: 27 19.148 1.811 0.714 0.562 0.923 0.654 CB 1.234 27 residues pruned to eliminate duplicates Z: 7 2.075 1.614 0.493 0.239 0.833 0.500 N 0.571 7 residues pruned to eliminate duplicates Z: 16 10.455 1.488 0.504 0.741 0.933 0.533 N 1.041 15 residues pruned to eliminate duplicates Z: 8 10.925 1.547 0.678 0.864 1.000 0.857 CB 1.166 8 residues pruned to eliminate duplicates Z: 33 11.896 1.584 0.323 0.568 0.844 0.625 CB 1.114 32 residues pruned to eliminate duplicates Z: 10 5.734 1.631 0.539 0.549 0.778 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 6 3.718 1.626 -0.043 0.669 1.000 0.600 CB 0.914 Z: 12 12.287 1.891 0.924 0.556 0.818 0.727 CB 1.179 14 residues pruned to eliminate duplicates Z: 16 8.740 1.555 0.378 0.845 1.000 0.867 CB 0.783 16 residues pruned to eliminate duplicates Z: 18 13.814 1.740 0.460 0.822 0.882 0.471 CB 1.131 18 residues pruned to eliminate duplicates Z: 12 10.261 1.458 0.726 0.750 0.909 0.545 CB 1.082 12 residues pruned to eliminate duplicates Z: 30 13.052 1.780 0.601 0.384 0.828 0.483 CB 1.162 30 residues pruned to eliminate duplicates Z: 7 4.164 1.516 0.422 0.573 1.000 0.833 CB 0.735 Z: 8 9.250 1.543 0.672 0.854 0.857 0.857 CB 1.168 Z: 9 8.077 1.633 0.817 0.593 0.875 0.625 CB 1.006 5 residues pruned to eliminate duplicates Z: 10 7.124 1.548 0.297 0.847 0.889 0.667 CB 0.988 9 residues pruned to eliminate duplicates Z: 9 7.161 1.742 0.631 0.375 0.875 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 11 2.121 1.612 0.249 0.215 0.500 0.400 CB 0.932 5 residues pruned to eliminate duplicates Z: 13 12.202 1.678 0.347 0.890 1.000 0.917 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 11.656 1.867 0.572 0.635 0.833 0.750 CB 1.212 25 residues pruned to eliminate duplicates 8 1.864 1.170 0.823 0.261 0.857 0.571 CB 0.506 ? Z: 6 8.777 1.629 0.662 0.653 1.000 0.800 N 1.258 8 residues pruned to eliminate duplicates Z: 22 13.518 1.560 0.452 0.846 0.952 0.810 CB 1.016 22 residues pruned to eliminate duplicates Z: 9 5.057 1.868 0.158 0.507 0.750 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 6.600 1.685 0.352 0.740 0.875 0.750 CB 0.944 Z: 11 3.146 1.429 0.141 0.336 0.900 0.500 CB 0.811 Z: 24 19.241 1.752 0.771 0.836 0.870 0.565 CB 1.114 38 residues pruned to eliminate duplicates Z: 12 6.100 1.881 0.204 0.537 1.000 0.545 CB 0.783 Z: 9 7.198 1.515 0.430 0.759 1.000 0.750 CB 0.932 Z: 9 4.569 1.742 0.552 0.353 0.875 0.500 CB 0.800 9 residues pruned to eliminate duplicates Z: 12 13.320 1.695 0.641 0.837 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 7 4.480 1.486 0.360 0.453 1.000 0.333 CB 0.950 7 residues pruned to eliminate duplicates Z: 25 12.187 1.641 0.476 0.580 0.792 0.542 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 9.693 1.657 0.368 0.887 1.000 0.800 CB 0.975 10 residues pruned to eliminate duplicates Z: 6 2.951 1.582 0.469 0.414 0.800 0.800 CB 0.777 Z: 18 13.446 1.689 0.568 0.778 0.882 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 7 3.371 1.613 0.256 0.448 0.833 0.667 CB 0.859 Z: 13 11.036 1.646 0.391 0.887 1.000 1.000 CB 1.004 13 residues pruned to eliminate duplicates Z: 8 7.014 1.706 0.451 0.815 1.000 0.857 CB 0.815 8 residues pruned to eliminate duplicates Z: 7 3.795 1.426 0.679 0.443 0.833 0.500 N 0.823 Z: 13 6.750 1.371 0.529 0.807 0.750 0.500 CB 0.948 13 residues pruned to eliminate duplicates Z: 9 2.437 1.425 0.438 0.161 0.750 0.375 CB 0.848 Z: 7 2.790 1.583 0.109 0.434 0.833 0.500 CB 0.834 Z: 11 6.569 1.520 0.627 0.937 1.000 1.000 CB 0.585 Z: 18 14.025 1.706 0.440 0.873 0.882 0.647 CB 1.143 18 residues pruned to eliminate duplicates 8 1.936 1.412 0.184 0.350 0.571 0.429 N 0.901 ? Z: 7 3.937 1.519 0.323 0.629 0.667 0.500 CB 1.063 Z: 7 2.795 1.701 0.074 0.382 1.000 0.667 CB 0.708 Z: 28 15.065 1.815 0.500 0.455 0.926 0.556 CB 1.204 28 residues pruned to eliminate duplicates Z: 28 16.783 1.836 0.607 0.531 0.889 0.519 CB 1.195 28 residues pruned to eliminate duplicates Z: 8 7.956 1.698 0.591 0.744 1.000 0.857 CB 0.895 Z: 10 4.887 1.556 0.323 0.562 0.889 0.667 CB 0.838 Z: 10 7.839 1.639 0.186 0.629 1.000 0.667 N 1.191 17 residues pruned to eliminate duplicates Z: 6 2.992 1.543 0.436 0.368 0.800 0.400 N 0.870 6 residues pruned to eliminate duplicates Z: 14 5.202 1.733 0.458 0.286 0.769 0.462 CB 0.944 19 residues pruned to eliminate duplicates Z: 6 5.658 1.629 0.285 0.576 1.000 0.600 CB 1.124 Z: 8 2.542 1.333 0.634 0.431 0.571 0.429 CB 0.829 Z: 11 3.645 1.526 0.312 0.344 0.800 0.500 CB 0.853 Z: 10 7.434 1.616 0.452 0.427 0.889 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 6 4.352 1.814 0.406 0.409 0.800 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 10 4.780 1.676 0.297 0.510 0.667 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 11 5.777 1.603 0.284 0.714 1.000 0.800 CB 0.731 Z: 10 7.345 1.516 0.824 0.524 0.778 0.667 CB 1.112 10 residues pruned to eliminate duplicates Z: 6 3.858 1.589 -0.123 0.394 1.000 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 10 14.921 1.700 0.833 0.658 1.000 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 18 9.227 1.829 0.445 0.517 0.824 0.471 CB 1.011 23 residues pruned to eliminate duplicates Z: 15 10.651 1.631 0.595 0.872 0.929 0.786 CB 0.859 15 residues pruned to eliminate duplicates Z: 9 3.066 1.580 0.249 0.391 0.625 0.500 CB 0.986 Z: 8 6.675 1.798 0.056 0.562 1.000 0.571 CB 1.251 Z: 7 3.863 1.497 0.556 0.419 0.833 0.333 CB 0.884 Z: 10 14.061 1.594 0.849 0.906 1.000 0.778 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 5.842 1.742 0.418 0.424 0.750 0.375 CB 1.207 Z: 18 12.596 1.700 0.224 0.859 1.000 0.765 CB 1.081 18 residues pruned to eliminate duplicates Z: 8 11.899 1.730 0.565 0.864 1.000 1.000 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 4.010 1.337 0.383 0.744 0.714 0.429 CB 0.923 7 residues pruned to eliminate duplicates 6 1.552 1.754 0.258 0.343 0.800 0.600 CB 0.466 ? Z: 10 12.876 1.605 0.707 0.879 1.000 0.889 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 7.946 1.736 0.336 0.649 0.833 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 6 3.051 1.554 0.403 0.280 1.000 0.800 CB 0.803 Z: 11 6.762 1.447 0.395 0.718 0.800 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 7 3.750 1.587 0.390 0.460 0.667 0.500 CB 1.084 Z: 12 9.885 1.677 0.429 0.563 0.909 0.545 N 1.288 14 residues pruned to eliminate duplicates 8 1.292 1.237 0.455 0.212 0.714 0.286 CB 0.534 ? Z: 9 3.823 1.514 0.955 0.774 0.875 0.750 CB 0.410 6 residues pruned to eliminate duplicates Z: 10 2.896 1.508 0.253 0.253 0.667 0.444 CB 1.017 Z: 7 3.699 1.595 0.255 0.530 0.833 0.333 CB 0.879 Z: 7 3.371 1.348 0.426 0.462 0.667 0.333 CB 1.116 Z: 7 5.443 1.450 0.666 0.711 0.833 0.667 O 0.912 Z: 6 3.836 1.421 0.271 0.303 1.000 0.600 N 1.182 Z: 8 9.528 1.711 0.567 0.830 1.000 0.857 CB 1.010 8 residues pruned to eliminate duplicates Z: 11 8.190 1.660 0.756 0.589 0.800 0.400 CB 1.019 19 residues pruned to eliminate duplicates Z: 8 3.351 1.647 0.086 0.415 1.000 0.429 CB 0.774 Z: 14 10.889 1.645 0.642 0.868 1.000 0.615 CB 0.817 12 residues pruned to eliminate duplicates Z: 19 9.362 1.602 0.767 0.824 0.833 0.556 CB 0.706 19 residues pruned to eliminate duplicates Z: 13 3.770 1.346 0.512 0.320 0.833 0.417 CB 0.783 7 1.647 1.347 0.333 0.398 0.500 0.333 CB 0.834 ? Z: 8 4.182 1.757 -0.083 0.733 1.000 0.857 CB 0.796 Z: 8 5.588 1.373 0.678 0.778 0.857 0.286 CB 0.837 8 residues pruned to eliminate duplicates Z: 11 8.563 1.819 0.239 0.590 0.800 0.700 N 1.378 11 residues pruned to eliminate duplicates Z: 11 12.921 1.601 0.575 0.899 0.900 0.800 O 1.287 10 residues pruned to eliminate duplicates Z: 6 5.358 1.801 -0.199 0.769 1.000 0.800 CB 1.309 Z: 12 6.085 1.657 0.739 0.527 0.818 0.545 CB 0.758 14 residues pruned to eliminate duplicates Z: 10 6.834 1.562 0.652 0.816 0.889 0.667 CB 0.755 10 residues pruned to eliminate duplicates Z: 11 11.123 1.857 0.517 0.678 0.900 0.800 CB 1.178 Z: 8 4.811 1.364 0.384 0.412 1.000 0.429 N 1.056 Z: 20 9.892 1.729 0.417 0.415 0.947 0.632 CB 1.069 22 residues pruned to eliminate duplicates Z: 8 5.429 1.778 0.503 0.654 0.714 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 11 10.999 1.989 0.555 0.589 1.000 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 9 5.713 1.719 0.878 0.366 0.625 0.625 CB 1.157 4 residues pruned to eliminate duplicates Z: 8 9.046 1.686 0.537 0.903 1.000 0.857 CB 0.941 10 residues pruned to eliminate duplicates Z: 8 4.841 1.718 0.422 0.608 0.714 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 21 21.057 1.818 0.701 0.856 0.900 0.650 CB 1.248 21 residues pruned to eliminate duplicates Z: 13 15.780 1.806 0.872 0.705 0.833 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 8 11.930 1.967 0.645 0.738 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 22 7.375 1.691 0.197 0.353 0.857 0.524 CB 1.088 22 residues pruned to eliminate duplicates Z: 6 2.173 1.373 1.205 0.339 0.600 0.400 CB 0.638 Z: 6 2.774 1.518 0.471 0.252 0.800 0.400 CB 0.924 Z: 8 2.099 1.560 0.096 0.199 0.571 0.571 CB 1.161 3 residues pruned to eliminate duplicates Z: 7 4.054 1.453 0.505 0.765 0.833 0.833 CB 0.718 Z: 8 5.326 1.683 0.313 0.858 0.857 0.857 CB 0.782 8 residues pruned to eliminate duplicates Z: 9 4.778 1.475 0.903 0.346 0.750 0.500 CB 0.948 Z: 6 5.133 1.675 0.423 0.807 1.000 1.000 CB 0.737 Z: 9 2.089 1.627 -0.021 0.178 0.625 0.375 CB 1.095 9 residues pruned to eliminate duplicates Z: 18 7.901 1.641 0.544 0.355 0.706 0.471 N 1.252 19 residues pruned to eliminate duplicates Z: 10 15.238 1.905 0.456 0.813 1.000 0.556 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 6.498 1.657 0.403 0.842 0.889 0.778 CB 0.781 10 residues pruned to eliminate duplicates Z: 13 5.537 1.645 0.262 0.493 0.750 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 38 13.467 1.723 0.405 0.415 0.838 0.324 CB 1.193 47 residues pruned to eliminate duplicates Z: 10 12.660 1.531 1.174 0.867 1.000 0.667 N 0.927 9 residues pruned to eliminate duplicates Z: 10 3.880 1.560 0.449 0.190 0.778 0.444 CB 1.067 10 residues pruned to eliminate duplicates Z: 19 9.487 1.736 0.295 0.577 0.833 0.667 CB 1.108 19 residues pruned to eliminate duplicates Z: 12 8.261 1.616 0.238 0.607 0.909 0.545 CB 1.238 12 residues pruned to eliminate duplicates Z: 18 9.834 1.579 0.643 0.529 0.882 0.765 CB 1.012 18 residues pruned to eliminate duplicates Z: 34 12.466 1.726 0.445 0.454 0.818 0.424 CB 1.115 47 residues pruned to eliminate duplicates Z: 6 3.574 1.683 0.376 0.678 0.800 0.800 CB 0.732 Z: 10 3.350 1.448 0.214 0.262 0.778 0.333 CB 1.073 Z: 7 3.121 1.309 0.608 0.314 0.667 0.500 N 1.115 Z: 9 2.027 1.300 0.321 0.222 0.625 0.250 CB 0.925 Z: 6 2.651 1.459 0.563 0.298 0.600 0.600 O 1.086 6 residues pruned to eliminate duplicates Z: 12 6.953 1.648 0.408 0.622 0.818 0.727 CB 0.984 12 residues pruned to eliminate duplicates Z: 7 2.777 1.702 0.936 0.877 1.000 1.000 CB 0.250 7 residues pruned to eliminate duplicates Z: 10 6.239 1.791 0.103 0.310 1.000 0.333 CB 1.300 10 residues pruned to eliminate duplicates Z: 12 5.208 1.531 0.336 0.553 0.818 0.636 N 0.891 Z: 15 4.426 1.684 0.316 0.343 0.857 0.357 CB 0.739 16 residues pruned to eliminate duplicates Z: 10 15.873 2.048 0.439 0.759 1.000 0.778 CB 1.426 11 residues pruned to eliminate duplicates Z: 6 5.058 1.585 0.307 0.809 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 15 5.022 1.587 0.254 0.384 0.786 0.500 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 6.584 1.338 0.672 0.864 1.000 0.714 CB 0.815 Z: 7 9.795 1.761 0.625 0.711 1.000 1.000 CB 1.154 Z: 8 3.114 1.456 0.065 0.403 0.714 0.571 CB 1.177 Z: 7 2.621 1.639 0.280 0.255 0.500 0.333 CB 1.352 7 residues pruned to eliminate duplicates Z: 8 3.550 1.578 0.537 0.329 0.714 0.571 CB 0.934 Using tripeptides from previous cycle as seeds Z: 10 5.466 1.807 -0.009 0.488 1.000 0.222 CB 1.030 10 residues pruned to eliminate duplicates Z: 6 5.265 1.829 0.182 0.550 1.000 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 3.931 1.731 -0.026 0.481 0.833 0.333 CB 1.163 20 residues pruned to eliminate duplicates Z: 12 8.697 1.751 0.152 0.549 1.000 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 9.047 1.593 0.549 0.489 1.000 0.556 CB 1.236 Z: 8 5.491 1.524 0.624 0.472 0.857 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 9.620 1.678 0.659 0.508 1.000 0.714 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 3.778 1.246 0.961 0.494 1.000 0.500 CA 0.635 7 residues pruned to eliminate duplicates Z: 9 5.048 1.699 0.758 0.596 0.875 0.500 CB 0.623 9 residues pruned to eliminate duplicates Z: 10 10.702 1.711 0.990 0.685 0.889 0.778 CB 0.994 10 residues pruned to eliminate duplicates Z: 16 8.769 1.679 0.546 0.501 0.867 0.533 CB 1.005 23 residues pruned to eliminate duplicates Z: 7 9.543 1.503 0.719 0.813 1.000 0.667 O 1.148 7 residues pruned to eliminate duplicates Z: 6 6.642 1.587 0.531 0.754 0.800 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 10.456 1.659 0.502 0.859 1.000 0.600 N 1.381 6 residues pruned to eliminate duplicates Z: 10 7.729 1.490 0.527 0.763 0.778 0.556 O 1.153 7 residues pruned to eliminate duplicates Z: 8 7.678 1.602 0.412 0.703 0.857 0.571 O 1.245 8 residues pruned to eliminate duplicates Z: 8 8.257 1.585 0.538 0.717 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 6.943 1.645 0.617 0.481 0.727 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 8.661 1.629 0.493 0.630 0.800 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 14 9.256 1.626 0.779 0.553 0.769 0.462 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 9.004 1.708 0.613 0.606 0.778 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 6.416 1.705 0.581 0.451 0.778 0.444 CB 1.072 10 residues pruned to eliminate duplicates Z: 10 10.002 1.689 0.786 0.550 0.778 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 5.734 1.562 0.303 0.573 0.778 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 6.788 1.668 0.246 0.742 0.857 0.714 CB 1.160 8 residues pruned to eliminate duplicates Z: 9 5.296 1.683 0.129 0.613 0.875 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 7 6.551 1.705 0.433 0.785 0.833 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 8 6.443 1.694 0.282 0.857 0.857 0.857 CB 0.964 8 residues pruned to eliminate duplicates Z: 8 5.467 1.684 0.292 0.764 0.714 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 2.486 1.355 0.125 0.427 0.800 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 3.467 1.355 0.178 0.546 0.800 0.200 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 2.860 1.165 0.451 0.451 1.000 0.600 CB 0.796 4 residues pruned to eliminate duplicates Z: 8 4.402 1.341 0.609 0.512 0.857 0.714 N 0.889 4 residues pruned to eliminate duplicates Z: 7 5.786 1.239 0.643 0.598 1.000 0.667 N 1.057 7 residues pruned to eliminate duplicates Z: 10 6.133 1.567 0.526 0.547 0.889 0.556 CB 0.919 10 residues pruned to eliminate duplicates Z: 23 12.327 1.732 0.607 0.494 0.864 0.591 CB 1.100 26 residues pruned to eliminate duplicates Z: 10 8.273 1.721 0.427 0.563 1.000 0.889 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 8.593 1.727 0.595 0.575 0.889 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 15 11.214 1.816 0.586 0.392 0.857 0.571 CB 1.360 16 residues pruned to eliminate duplicates Z: 7 3.286 1.345 0.228 0.531 0.833 0.500 N 0.944 Z: 11 10.645 1.725 0.654 0.537 1.000 0.900 CB 1.138 18 residues pruned to eliminate duplicates Z: 17 6.961 1.650 0.454 0.350 0.812 0.438 N 1.051 17 residues pruned to eliminate duplicates Z: 30 14.225 1.630 0.621 0.492 0.897 0.655 CB 1.125 41 residues pruned to eliminate duplicates Z: 26 12.172 1.686 0.701 0.373 0.800 0.600 N 1.215 26 residues pruned to eliminate duplicates Z: 15 13.228 1.785 0.672 0.540 0.929 0.571 CB 1.226 15 residues pruned to eliminate duplicates Z: 11 9.650 1.851 0.797 0.503 0.900 0.700 CB 1.016 11 residues pruned to eliminate duplicates Z: 19 13.944 1.672 0.979 0.424 0.889 0.444 CB 1.209 19 residues pruned to eliminate duplicates Z: 11 9.721 1.802 0.700 0.637 0.800 0.700 CB 1.103 Z: 6 3.267 1.382 0.432 0.335 0.800 0.800 N 1.105 5 residues pruned to eliminate duplicates Z: 7 6.413 1.702 0.520 0.540 0.667 0.500 N 1.459 19 residues pruned to eliminate duplicates Z: 47 18.416 1.763 0.590 0.396 0.826 0.543 CB 1.308 47 residues pruned to eliminate duplicates Z: 20 13.023 1.774 0.690 0.419 0.789 0.421 CB 1.373 30 residues pruned to eliminate duplicates Z: 21 13.648 1.852 0.415 0.471 0.900 0.400 N 1.333 21 residues pruned to eliminate duplicates Z: 21 18.783 1.870 0.641 0.707 1.000 0.800 CB 1.134 21 residues pruned to eliminate duplicates Z: 29 22.241 1.801 0.725 0.681 0.857 0.571 CB 1.336 29 residues pruned to eliminate duplicates Z: 29 16.905 1.787 0.573 0.527 0.893 0.429 CB 1.239 29 residues pruned to eliminate duplicates Z: 22 14.268 1.827 0.423 0.518 0.857 0.429 N 1.373 22 residues pruned to eliminate duplicates Z: 24 20.505 1.821 0.766 0.717 0.957 0.826 CB 1.142 24 residues pruned to eliminate duplicates Z: 23 11.169 1.806 0.498 0.489 0.773 0.455 CB 1.152 23 residues pruned to eliminate duplicates Z: 34 16.722 1.779 0.635 0.503 0.818 0.515 CB 1.220 34 residues pruned to eliminate duplicates Z: 22 14.429 1.780 0.638 0.540 0.810 0.381 CB 1.283 22 residues pruned to eliminate duplicates Z: 22 19.923 1.794 0.666 0.663 0.952 0.667 CB 1.313 22 residues pruned to eliminate duplicates Z: 51 28.314 1.776 0.763 0.570 0.940 0.620 CB 1.272 49 residues pruned to eliminate duplicates Z: 22 25.435 1.819 0.806 0.833 1.000 0.476 CB 1.268 22 residues pruned to eliminate duplicates Z: 34 22.986 1.808 0.665 0.644 0.909 0.606 CB 1.277 34 residues pruned to eliminate duplicates Z: 32 15.960 1.729 0.565 0.573 0.871 0.645 CB 1.134 32 residues pruned to eliminate duplicates Z: 13 9.988 1.514 0.702 0.635 0.917 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 12 7.269 1.587 0.641 0.596 0.818 0.545 CB 0.939 12 residues pruned to eliminate duplicates Z: 12 6.520 1.588 0.460 0.630 0.727 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 26 17.885 1.813 0.533 0.591 0.880 0.600 CB 1.341 26 residues pruned to eliminate duplicates Z: 34 20.220 1.758 0.669 0.571 0.909 0.636 CB 1.232 34 residues pruned to eliminate duplicates Z: 32 22.972 1.822 0.697 0.634 0.903 0.452 CB 1.303 32 residues pruned to eliminate duplicates Z: 10 10.561 1.815 0.782 0.511 0.889 0.556 N 1.211 18 residues pruned to eliminate duplicates Z: 6 4.586 1.525 0.812 0.441 0.800 0.400 N 0.986 7 residues pruned to eliminate duplicates Z: 6 5.724 1.270 1.679 0.455 1.000 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 19 12.065 1.774 0.566 0.412 0.889 0.500 CB 1.263 19 residues pruned to eliminate duplicates Z: 23 10.167 1.653 0.689 0.373 0.818 0.636 CB 1.087 23 residues pruned to eliminate duplicates Z: 14 15.162 1.855 0.823 0.562 1.000 0.846 CB 1.171 14 residues pruned to eliminate duplicates Z: 14 11.719 1.880 0.582 0.496 0.923 0.769 CB 1.189 14 residues pruned to eliminate duplicates Z: 19 10.881 1.783 0.522 0.420 0.889 0.833 CB 1.155 19 residues pruned to eliminate duplicates Z: 15 8.407 1.852 0.290 0.344 0.857 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 5.117 1.647 0.652 0.625 1.000 0.714 CB 0.632 8 residues pruned to eliminate duplicates Z: 10 9.405 1.633 0.773 0.567 0.889 0.778 CB 1.142 7 residues pruned to eliminate duplicates Z: 15 7.424 1.600 0.610 0.818 0.929 0.786 CB 0.629 11 residues pruned to eliminate duplicates Z: 10 5.468 1.632 0.589 0.718 0.889 0.444 CB 0.649 10 residues pruned to eliminate duplicates Z: 10 8.822 1.625 0.372 0.782 1.000 0.778 CB 1.029 10 residues pruned to eliminate duplicates Z: 9 8.519 1.617 0.399 0.745 1.000 0.750 N 1.069 9 residues pruned to eliminate duplicates Z: 20 7.205 1.618 0.392 0.559 0.789 0.421 CB 0.878 24 residues pruned to eliminate duplicates Z: 11 8.916 1.636 0.584 0.907 1.000 0.900 CB 0.773 11 residues pruned to eliminate duplicates Z: 15 10.694 1.645 0.470 0.579 0.929 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 7 5.820 1.719 0.667 0.484 0.833 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 10 8.906 1.750 0.649 0.551 0.889 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 13 7.830 1.702 0.301 0.506 0.917 0.333 CB 1.106 13 residues pruned to eliminate duplicates Z: 16 11.955 1.652 0.688 0.610 0.933 0.600 CB 1.068 16 residues pruned to eliminate duplicates Z: 15 12.126 1.655 0.751 0.708 1.000 0.714 CB 0.926 15 residues pruned to eliminate duplicates Z: 14 10.609 1.695 0.652 0.594 0.923 0.615 CB 1.041 14 residues pruned to eliminate duplicates Z: 12 10.478 1.719 0.557 0.722 0.727 0.636 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 13.887 1.768 0.767 0.840 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 12 11.991 1.605 0.715 0.786 0.909 0.727 CB 1.123 11 residues pruned to eliminate duplicates Z: 11 12.795 1.650 0.740 0.776 1.000 0.700 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 7.993 1.538 0.451 0.851 1.000 0.800 CB 0.838 7 residues pruned to eliminate duplicates Z: 10 7.718 1.596 0.400 0.876 1.000 1.000 CB 0.837 10 residues pruned to eliminate duplicates Z: 10 5.130 1.568 0.354 0.900 1.000 0.889 CB 0.575 10 residues pruned to eliminate duplicates Z: 10 7.439 1.556 0.635 0.728 0.889 0.556 CB 0.893 10 residues pruned to eliminate duplicates Z: 6 6.395 1.678 0.838 0.663 1.000 0.800 CB 0.798 6 residues pruned to eliminate duplicates Z: 8 5.413 1.622 0.307 0.612 0.857 0.429 CB 1.013 8 residues pruned to eliminate duplicates Z: 8 3.156 1.493 0.567 0.387 0.571 0.286 N 1.006 Z: 10 5.680 1.450 1.011 0.750 0.889 0.556 CB 0.584 18 residues pruned to eliminate duplicates Z: 6 2.598 1.432 0.297 0.469 0.600 0.200 N 1.076 7 1.886 1.485 0.746 0.083 0.500 0.167 O 1.019 ? Z: 6 2.680 1.385 0.614 0.280 0.800 0.400 CB 0.859 6 residues pruned to eliminate duplicates Z: 7 6.186 1.724 0.795 0.321 0.833 0.333 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 4.686 1.524 0.632 0.337 1.000 0.600 CA 1.006 6 residues pruned to eliminate duplicates Z: 19 11.060 1.886 0.567 0.469 0.889 0.500 CB 1.024 19 residues pruned to eliminate duplicates Z: 24 8.357 1.797 0.595 0.348 0.826 0.565 CB 0.868 24 residues pruned to eliminate duplicates Z: 14 8.587 1.877 0.547 0.472 0.923 0.385 CB 0.914 14 residues pruned to eliminate duplicates Z: 10 6.750 1.922 0.585 0.491 0.889 0.667 CB 0.839 10 residues pruned to eliminate duplicates Z: 10 10.471 2.037 0.501 0.583 1.000 0.556 CB 1.054 10 residues pruned to eliminate duplicates Z: 18 8.935 1.850 0.367 0.494 0.882 0.471 CB 0.977 18 residues pruned to eliminate duplicates Z: 30 12.622 1.773 0.410 0.492 0.931 0.552 CB 1.015 30 residues pruned to eliminate duplicates Z: 21 9.605 1.836 0.426 0.468 0.900 0.550 CB 0.942 21 residues pruned to eliminate duplicates Z: 19 8.620 1.826 0.398 0.505 0.833 0.667 CB 0.950 19 residues pruned to eliminate duplicates Z: 23 13.323 1.790 0.531 0.572 1.000 0.727 CB 0.967 23 residues pruned to eliminate duplicates Z: 18 11.190 1.865 0.471 0.513 0.941 0.647 CB 1.037 18 residues pruned to eliminate duplicates Z: 6 4.930 1.794 0.631 0.703 0.800 0.400 CB 0.783 6 residues pruned to eliminate duplicates Z: 25 12.646 1.780 0.605 0.554 0.875 0.750 CB 0.979 25 residues pruned to eliminate duplicates Z: 12 9.340 1.593 0.745 0.687 0.909 0.364 CB 0.939 7 residues pruned to eliminate duplicates Z: 11 10.543 1.611 0.723 0.847 1.000 0.700 CB 0.892 12 residues pruned to eliminate duplicates Z: 11 10.130 1.609 0.637 0.814 0.900 0.600 CB 1.028 25 residues pruned to eliminate duplicates Z: 12 11.736 1.544 0.837 0.806 1.000 0.818 CB 0.956 12 residues pruned to eliminate duplicates Z: 12 8.296 1.592 0.848 0.817 1.000 0.818 CB 0.646 12 residues pruned to eliminate duplicates Z: 12 12.844 1.972 0.469 0.601 1.000 0.818 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 14.735 2.070 0.422 0.704 1.000 1.000 CB 1.386 9 residues pruned to eliminate duplicates Z: 9 5.511 1.430 0.621 0.497 0.750 0.625 N 1.124 9 residues pruned to eliminate duplicates Z: 13 11.090 1.942 0.388 0.583 0.833 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 4.057 1.640 -0.159 0.559 1.000 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 12 12.022 2.017 0.271 0.580 1.000 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 11 11.978 2.046 0.275 0.593 1.000 0.800 CB 1.328 11 residues pruned to eliminate duplicates Z: 14 7.461 1.868 0.157 0.433 0.846 0.462 CB 1.213 14 residues pruned to eliminate duplicates Z: 14 7.088 1.847 0.113 0.339 0.923 0.462 CB 1.234 14 residues pruned to eliminate duplicates Z: 26 10.455 1.758 0.251 0.503 0.920 0.600 CB 1.031 25 residues pruned to eliminate duplicates Z: 18 12.459 1.668 0.365 0.857 0.941 0.706 CB 1.039 18 residues pruned to eliminate duplicates Z: 14 11.310 1.734 0.411 0.743 1.000 0.692 CB 1.031 14 residues pruned to eliminate duplicates Z: 13 11.234 1.672 0.396 0.732 1.000 0.917 CB 1.127 13 residues pruned to eliminate duplicates Z: 13 13.628 1.784 0.619 0.746 0.917 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 9.987 1.765 0.357 0.806 1.000 1.000 CB 0.922 13 residues pruned to eliminate duplicates Z: 13 10.239 1.644 0.846 0.621 0.833 0.583 CB 1.043 13 residues pruned to eliminate duplicates Z: 15 11.215 1.654 0.625 0.700 0.857 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 12 14.020 1.739 0.655 0.791 1.000 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 36 13.901 1.729 0.578 0.491 0.829 0.400 CB 1.049 36 residues pruned to eliminate duplicates Z: 13 12.520 1.749 0.577 0.880 1.000 0.833 CB 0.950 13 residues pruned to eliminate duplicates Z: 16 13.919 1.763 0.534 0.805 0.933 0.733 CB 1.091 16 residues pruned to eliminate duplicates Z: 16 13.902 1.716 0.567 0.760 1.000 0.667 CB 1.060 16 residues pruned to eliminate duplicates Z: 20 12.395 1.700 0.647 0.634 0.895 0.421 CB 1.002 20 residues pruned to eliminate duplicates Z: 16 15.773 1.727 0.641 0.798 1.000 0.667 CB 1.108 16 residues pruned to eliminate duplicates Z: 12 8.422 1.816 0.890 0.495 0.818 0.545 CB 0.909 12 residues pruned to eliminate duplicates Z: 17 8.596 1.753 0.764 0.412 0.812 0.500 CB 0.938 17 residues pruned to eliminate duplicates Z: 23 15.046 1.794 0.826 0.602 0.864 0.682 CB 1.029 23 residues pruned to eliminate duplicates Z: 13 8.167 1.752 0.878 0.312 0.833 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 8 12.623 1.923 1.119 0.437 1.000 0.857 CB 1.249 8 residues pruned to eliminate duplicates Z: 21 11.006 1.787 0.894 0.509 0.800 0.700 CB 0.900 21 residues pruned to eliminate duplicates Z: 20 8.596 1.613 0.777 0.400 0.842 0.421 CB 0.909 20 residues pruned to eliminate duplicates Z: 10 7.538 1.795 0.758 0.262 0.889 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 11.391 1.943 1.159 0.422 1.000 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 24 12.845 1.730 0.430 0.467 0.957 0.652 CB 1.171 24 residues pruned to eliminate duplicates Z: 12 7.351 1.723 0.780 0.437 0.818 0.091 CB 0.943 12 residues pruned to eliminate duplicates Z: 22 14.800 1.787 0.413 0.513 0.952 0.714 CB 1.325 22 residues pruned to eliminate duplicates Z: 18 14.472 1.841 0.571 0.613 0.882 0.765 CB 1.235 18 residues pruned to eliminate duplicates Z: 19 12.256 1.832 0.461 0.504 0.889 0.778 CB 1.210 19 residues pruned to eliminate duplicates Z: 15 11.469 1.808 0.457 0.458 0.929 0.643 CB 1.308 15 residues pruned to eliminate duplicates Z: 20 14.556 1.820 0.492 0.566 1.000 0.579 CB 1.153 20 residues pruned to eliminate duplicates Z: 23 14.721 1.769 0.498 0.503 0.955 0.682 CB 1.237 23 residues pruned to eliminate duplicates Z: 19 11.965 1.788 0.569 0.515 0.889 0.556 CB 1.115 19 residues pruned to eliminate duplicates Z: 23 15.930 1.783 0.540 0.498 0.955 0.727 CB 1.299 23 residues pruned to eliminate duplicates Z: 18 13.231 1.877 0.577 0.481 0.941 0.529 CB 1.175 18 residues pruned to eliminate duplicates Z: 21 14.315 1.783 0.424 0.485 1.000 0.700 CB 1.280 21 residues pruned to eliminate duplicates Z: 20 17.076 1.853 0.511 0.591 1.000 0.842 CB 1.283 20 residues pruned to eliminate duplicates Z: 16 12.136 1.907 0.483 0.562 0.867 0.533 CB 1.204 16 residues pruned to eliminate duplicates Z: 21 14.813 1.829 0.510 0.515 0.900 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 34 17.160 1.837 0.460 0.474 0.909 0.667 CB 1.258 79 residues pruned to eliminate duplicates Z: 10 11.967 1.589 0.586 0.891 1.000 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 22 16.955 1.792 0.582 0.522 1.000 0.714 CB 1.277 22 residues pruned to eliminate duplicates Z: 21 16.446 1.832 0.535 0.542 1.000 0.700 CB 1.255 21 residues pruned to eliminate duplicates Z: 23 14.763 1.725 0.622 0.603 1.000 0.682 CB 1.020 23 residues pruned to eliminate duplicates 6 1.742 1.509 0.241 0.284 0.800 0.600 CB 0.663 ? Z: 6 2.679 1.467 0.712 0.286 0.600 0.400 CB 1.012 6 residues pruned to eliminate duplicates Z: 14 20.234 1.829 0.880 0.732 1.000 0.846 CB 1.325 14 residues pruned to eliminate duplicates Z: 18 15.698 1.698 0.796 0.594 0.882 0.529 CB 1.294 17 residues pruned to eliminate duplicates Z: 6 6.033 1.798 0.338 0.357 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 13 23.300 1.918 0.964 0.801 1.000 0.833 CB 1.373 13 residues pruned to eliminate duplicates Z: 15 18.795 1.828 0.944 0.678 0.929 0.643 CB 1.292 18 residues pruned to eliminate duplicates 7 1.986 1.161 0.698 0.241 0.667 0.167 N 0.832 ? Z: 11 6.605 1.451 0.503 0.757 1.000 0.700 CB 0.762 11 residues pruned to eliminate duplicates Z: 9 2.186 1.619 0.388 0.168 0.625 0.375 CB 0.823 Z: 7 5.584 1.526 0.378 0.510 1.000 0.667 CB 1.073 17 residues pruned to eliminate duplicates Z: 7 4.238 1.480 0.099 0.488 1.000 0.333 CB 1.076 7 residues pruned to eliminate duplicates Z: 9 2.535 1.545 0.458 0.171 0.625 0.375 CB 0.950 Z: 7 4.438 1.482 0.170 0.787 1.000 0.333 CB 0.812 16 residues pruned to eliminate duplicates Z: 8 5.125 1.516 0.248 0.606 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 18 10.144 1.371 0.687 0.789 0.882 0.529 CB 0.936 17 residues pruned to eliminate duplicates Z: 14 8.385 1.368 0.603 0.844 1.000 0.615 CB 0.789 14 residues pruned to eliminate duplicates Z: 11 8.991 1.898 0.747 0.409 0.700 0.300 CB 1.347 11 residues pruned to eliminate duplicates Z: 12 9.024 1.863 0.604 0.415 0.727 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 6 3.254 1.333 0.313 0.398 0.800 0.600 O 1.158 Z: 8 7.680 1.609 0.132 0.677 1.000 0.571 CB 1.353 Z: 10 11.009 1.556 0.473 0.859 1.000 0.778 CB 1.178 18 residues pruned to eliminate duplicates Z: 17 11.039 1.770 0.479 0.510 0.875 0.688 CB 1.193 25 residues pruned to eliminate duplicates Z: 9 8.093 1.591 0.278 0.849 0.875 0.750 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 7.174 1.617 0.324 0.521 0.800 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 25 10.845 1.721 0.474 0.465 0.750 0.417 CB 1.207 31 residues pruned to eliminate duplicates Z: 10 7.429 1.572 0.383 0.810 0.889 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 11 8.261 1.518 0.612 0.834 1.000 0.500 CB 0.800 11 residues pruned to eliminate duplicates Z: 8 3.817 1.430 0.585 0.288 1.000 0.714 CB 0.808 8 residues pruned to eliminate duplicates Z: 12 7.464 1.745 0.305 0.620 1.000 0.909 CB 0.882 12 residues pruned to eliminate duplicates Z: 21 10.661 1.736 0.468 0.478 0.900 0.700 CB 1.063 21 residues pruned to eliminate duplicates Z: 7 4.244 1.210 1.144 0.375 0.833 0.500 O 0.916 7 residues pruned to eliminate duplicates Z: 22 8.660 1.643 0.278 0.440 0.905 0.667 CB 1.059 33 residues pruned to eliminate duplicates Z: 14 11.113 1.788 0.487 0.584 1.000 0.846 CB 1.069 14 residues pruned to eliminate duplicates Z: 13 9.302 1.720 0.145 0.741 0.917 0.917 CB 1.198 13 residues pruned to eliminate duplicates Z: 13 6.709 1.746 0.362 0.361 1.000 0.750 CB 0.946 13 residues pruned to eliminate duplicates Z: 7 3.184 1.842 -0.044 0.253 0.833 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 16 9.708 1.691 0.524 0.575 0.933 0.733 CB 0.969 16 residues pruned to eliminate duplicates Z: 22 14.246 1.747 0.366 0.693 0.952 0.905 CB 1.146 22 residues pruned to eliminate duplicates Z: 22 14.418 1.731 0.369 0.615 1.000 0.810 CB 1.191 22 residues pruned to eliminate duplicates Z: 23 17.220 1.753 0.515 0.722 0.955 0.864 CB 1.185 23 residues pruned to eliminate duplicates Z: 11 11.175 1.672 0.351 0.889 0.900 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 11 10.503 1.649 0.353 0.880 0.900 0.800 CB 1.199 11 residues pruned to eliminate duplicates Z: 27 13.510 1.646 0.394 0.619 0.923 0.692 CB 1.118 27 residues pruned to eliminate duplicates Z: 7 4.293 1.731 0.304 0.398 0.833 0.333 CB 1.037 4 residues pruned to eliminate duplicates Z: 13 8.902 1.633 0.411 0.784 0.917 0.750 CB 0.947 13 residues pruned to eliminate duplicates 6 1.380 1.409 -0.267 0.441 0.800 0.400 N 0.793 ? Z: 12 6.548 1.560 0.597 0.492 0.727 0.545 CB 1.098 12 residues pruned to eliminate duplicates Z: 27 12.682 1.637 0.487 0.532 0.923 0.615 CB 1.073 27 residues pruned to eliminate duplicates Z: 6 4.043 1.440 0.755 0.422 0.800 0.600 CB 0.971 Z: 9 5.602 1.329 0.611 0.708 0.875 0.500 CB 0.875 12 residues pruned to eliminate duplicates Z: 9 4.044 1.293 0.382 0.484 0.875 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 12 5.493 1.745 0.204 0.368 0.818 0.364 CB 1.110 12 residues pruned to eliminate duplicates Z: 9 6.181 1.717 0.432 0.441 0.750 0.375 CB 1.259 9 residues pruned to eliminate duplicates Z: 16 6.847 1.675 0.355 0.395 0.800 0.333 CB 1.088 16 residues pruned to eliminate duplicates Z: 13 7.358 1.707 0.354 0.526 0.750 0.250 CB 1.194 28 residues pruned to eliminate duplicates Z: 18 8.350 1.708 0.343 0.398 0.824 0.412 CB 1.195 18 residues pruned to eliminate duplicates Z: 18 8.295 1.692 0.424 0.437 0.765 0.471 CB 1.164 18 residues pruned to eliminate duplicates Z: 19 9.417 1.698 0.456 0.465 0.778 0.389 CB 1.197 19 residues pruned to eliminate duplicates Z: 17 5.076 1.651 0.312 0.378 0.688 0.375 CB 0.971 Z: 6 3.482 1.546 0.419 0.303 1.000 0.600 CB 0.884 Z: 6 3.122 1.292 1.108 0.352 0.800 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 12 12.471 1.696 0.827 0.625 0.818 0.818 CB 1.319 10 residues pruned to eliminate duplicates Z: 12 8.118 1.622 0.229 0.743 1.000 0.727 CB 0.987 12 residues pruned to eliminate duplicates Z: 7 3.449 1.277 0.156 0.547 0.833 0.667 N 1.093 5 residues pruned to eliminate duplicates Z: 18 13.111 1.707 0.219 0.882 0.941 0.765 CB 1.175 18 residues pruned to eliminate duplicates Z: 15 9.446 1.567 0.305 0.792 0.929 0.786 CB 1.028 15 residues pruned to eliminate duplicates Z: 30 14.588 1.669 0.396 0.628 0.828 0.621 CB 1.245 30 residues pruned to eliminate duplicates Z: 18 13.693 1.743 0.211 0.897 1.000 0.824 CB 1.125 18 residues pruned to eliminate duplicates Z: 18 11.760 1.706 0.172 0.800 0.941 0.706 CB 1.166 18 residues pruned to eliminate duplicates Z: 12 12.333 1.834 0.353 0.782 0.909 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 12 12.260 1.839 0.242 0.790 1.000 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 13 10.933 1.809 0.306 0.745 0.917 0.667 CB 1.171 13 residues pruned to eliminate duplicates Z: 14 11.283 1.798 0.310 0.680 0.846 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 19 11.463 1.712 0.339 0.769 0.833 0.444 CB 1.115 19 residues pruned to eliminate duplicates Z: 14 12.957 1.767 0.465 0.719 0.846 0.692 CB 1.347 14 residues pruned to eliminate duplicates Z: 14 11.384 1.783 0.372 0.661 0.846 0.538 CB 1.313 14 residues pruned to eliminate duplicates Z: 12 14.118 1.859 0.613 0.788 0.909 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 18 12.099 1.667 0.473 0.623 0.882 0.353 CB 1.206 18 residues pruned to eliminate duplicates Z: 16 13.996 1.708 0.628 0.694 0.867 0.400 CB 1.255 16 residues pruned to eliminate duplicates Z: 9 4.522 1.339 0.797 0.447 0.875 0.500 N 0.802 5 residues pruned to eliminate duplicates Z: 6 4.718 1.471 0.704 0.336 1.000 0.600 O 1.007 6 residues pruned to eliminate duplicates Z: 12 13.198 1.745 0.863 0.492 0.818 0.636 CB 1.509 15 residues pruned to eliminate duplicates Z: 9 12.221 1.709 0.330 0.882 1.000 0.875 CB 1.375 10 residues pruned to eliminate duplicates Z: 10 12.424 1.600 0.537 0.843 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 12 4.113 1.612 0.237 0.504 0.909 0.818 CB 0.681 7 residues pruned to eliminate duplicates Z: 7 9.224 1.687 0.524 0.786 1.000 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 8 3.673 1.564 0.623 0.584 0.857 0.714 CB 0.589 8 residues pruned to eliminate duplicates Z: 11 8.781 1.537 0.447 0.703 0.900 0.600 N 1.153 11 residues pruned to eliminate duplicates Z: 12 6.488 1.477 0.329 0.593 0.818 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 9 9.625 1.736 0.311 0.790 1.000 1.000 CB 1.160 9 residues pruned to eliminate duplicates Z: 10 8.205 1.512 0.408 0.791 1.000 0.889 CB 0.995 10 residues pruned to eliminate duplicates Z: 30 11.652 1.616 0.478 0.508 0.828 0.517 CB 1.087 31 residues pruned to eliminate duplicates Z: 9 9.169 1.656 0.283 0.757 1.000 0.750 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 7.174 1.796 0.029 0.553 1.000 0.500 CB 1.303 9 residues pruned to eliminate duplicates Z: 14 7.024 1.604 0.189 0.464 0.846 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 16 8.080 1.811 0.004 0.517 0.933 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 10 7.892 1.775 0.294 0.525 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 10.601 1.804 0.335 0.538 1.000 0.300 CB 1.341 11 residues pruned to eliminate duplicates Z: 17 8.995 1.753 0.239 0.432 0.875 0.500 CB 1.270 17 residues pruned to eliminate duplicates Z: 9 9.969 1.827 0.373 0.604 1.000 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 18 9.909 1.730 0.416 0.463 0.882 0.412 CB 1.154 18 residues pruned to eliminate duplicates Z: 19 8.558 1.755 0.165 0.449 0.833 0.500 CB 1.248 19 residues pruned to eliminate duplicates Z: 20 6.623 1.690 0.160 0.450 0.842 0.526 CB 0.969 20 residues pruned to eliminate duplicates Z: 12 9.117 1.774 0.332 0.511 1.000 0.727 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 4.237 1.646 0.756 0.577 1.000 0.600 CB 0.609 6 residues pruned to eliminate duplicates Z: 8 4.439 1.720 0.039 0.418 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 17 10.631 1.789 0.380 0.520 0.938 0.562 CB 1.125 17 residues pruned to eliminate duplicates Z: 25 8.978 1.725 0.392 0.374 0.792 0.583 CB 1.103 25 residues pruned to eliminate duplicates Z: 18 8.593 1.766 0.279 0.474 0.882 0.529 CB 1.074 18 residues pruned to eliminate duplicates Z: 16 6.460 1.659 0.356 0.468 0.867 0.467 CB 0.883 14 residues pruned to eliminate duplicates 6 1.851 1.210 0.290 0.363 1.000 0.200 O 0.614 ? Z: 10 7.819 1.578 0.271 0.827 1.000 0.778 CB 0.979 10 residues pruned to eliminate duplicates Z: 33 10.031 1.681 0.409 0.385 0.844 0.469 CB 1.003 40 residues pruned to eliminate duplicates Z: 17 8.479 1.558 0.243 0.841 0.938 0.938 CB 0.870 17 residues pruned to eliminate duplicates Z: 8 3.370 1.734 0.075 0.475 0.714 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 4.363 1.726 0.093 0.578 0.833 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 18 8.553 1.716 0.305 0.532 0.882 0.588 CB 1.017 18 residues pruned to eliminate duplicates Z: 13 8.164 1.635 0.560 0.743 0.917 0.750 CB 0.811 13 residues pruned to eliminate duplicates Z: 12 8.054 1.689 0.382 0.818 1.000 0.818 CB 0.789 12 residues pruned to eliminate duplicates Z: 15 7.814 1.631 0.491 0.730 0.929 0.714 CB 0.752 15 residues pruned to eliminate duplicates Z: 17 7.069 1.543 0.369 0.590 0.812 0.625 CB 0.945 17 residues pruned to eliminate duplicates Z: 10 5.363 1.693 0.041 0.404 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 8 5.147 1.660 0.507 0.498 0.857 0.714 CB 0.908 8 residues pruned to eliminate duplicates Z: 10 4.654 1.628 0.494 0.433 0.667 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 9 6.228 1.667 0.679 0.490 0.750 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 9 3.447 1.577 0.249 0.479 0.750 0.250 CB 0.843 9 residues pruned to eliminate duplicates Z: 14 6.846 1.567 0.627 0.487 0.692 0.308 CB 1.091 14 residues pruned to eliminate duplicates Z: 13 6.608 1.590 0.282 0.628 0.833 0.417 CB 0.995 13 residues pruned to eliminate duplicates Z: 20 6.743 1.748 0.524 0.332 0.737 0.526 CB 0.947 20 residues pruned to eliminate duplicates Z: 14 7.772 1.603 0.479 0.717 0.923 0.538 CB 0.810 14 residues pruned to eliminate duplicates Z: 7 2.650 1.632 0.585 0.083 0.667 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 3.972 1.719 0.134 0.242 0.875 0.625 N 1.110 9 residues pruned to eliminate duplicates Z: 15 9.273 1.851 0.609 0.312 0.786 0.571 CB 1.305 15 residues pruned to eliminate duplicates Z: 22 9.200 1.716 0.481 0.407 0.714 0.476 CB 1.219 22 residues pruned to eliminate duplicates Z: 10 9.019 1.904 0.588 0.550 0.778 0.778 CB 1.219 10 residues pruned to eliminate duplicates Z: 15 6.794 1.844 0.421 0.362 0.643 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 19 7.197 1.736 0.695 0.280 0.611 0.389 CB 1.210 19 residues pruned to eliminate duplicates Z: 14 7.355 1.836 0.658 0.324 0.692 0.538 CB 1.176 14 residues pruned to eliminate duplicates Z: 16 7.759 1.802 0.696 0.332 0.667 0.467 CB 1.181 16 residues pruned to eliminate duplicates Z: 17 6.572 1.827 0.692 0.248 0.688 0.438 CB 1.034 17 residues pruned to eliminate duplicates Z: 22 8.419 1.686 0.539 0.337 0.667 0.333 CB 1.269 22 residues pruned to eliminate duplicates Z: 9 10.743 1.823 0.578 0.807 0.875 0.875 CB 1.154 9 residues pruned to eliminate duplicates Z: 18 11.421 1.836 0.417 0.517 0.882 0.529 CB 1.187 18 residues pruned to eliminate duplicates Z: 30 12.574 1.707 0.420 0.475 0.828 0.517 CB 1.193 30 residues pruned to eliminate duplicates Z: 8 17.450 2.039 0.632 0.797 1.000 0.571 CB 1.528 8 residues pruned to eliminate duplicates Z: 38 15.853 1.743 0.524 0.496 0.838 0.514 CB 1.176 37 residues pruned to eliminate duplicates Z: 8 12.086 2.002 0.548 0.721 0.857 0.714 CB 1.408 8 residues pruned to eliminate duplicates Z: 21 12.104 1.859 0.660 0.428 0.800 0.550 CB 1.181 21 residues pruned to eliminate duplicates Z: 39 16.310 1.818 0.560 0.413 0.895 0.605 CB 1.142 39 residues pruned to eliminate duplicates Z: 19 10.828 1.774 0.467 0.480 0.889 0.500 CB 1.126 19 residues pruned to eliminate duplicates Z: 25 15.030 1.839 0.567 0.464 0.875 0.458 CB 1.262 25 residues pruned to eliminate duplicates Z: 28 16.031 1.831 0.461 0.506 0.926 0.593 CB 1.239 28 residues pruned to eliminate duplicates Z: 20 13.322 1.743 0.539 0.453 0.895 0.526 CB 1.337 18 residues pruned to eliminate duplicates Z: 6 3.228 1.092 0.955 0.458 1.000 1.000 CA 0.706 6 residues pruned to eliminate duplicates Z: 10 12.697 1.765 0.649 0.628 1.000 0.667 CB 1.289 10 residues pruned to eliminate duplicates Z: 11 9.700 1.694 0.522 0.584 0.800 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 27 15.776 1.810 0.555 0.519 0.885 0.500 CB 1.219 27 residues pruned to eliminate duplicates Z: 11 10.912 1.801 0.462 0.545 0.900 0.500 CB 1.394 11 residues pruned to eliminate duplicates Z: 29 16.327 1.803 0.488 0.528 0.929 0.607 CB 1.205 29 residues pruned to eliminate duplicates Z: 17 11.035 1.684 0.476 0.519 0.938 0.750 CB 1.162 17 residues pruned to eliminate duplicates Z: 30 15.751 1.792 0.565 0.546 0.862 0.586 CB 1.157 32 residues pruned to eliminate duplicates Z: 6 5.439 1.629 0.498 0.444 1.000 0.600 CB 1.056 Z: 15 11.537 1.817 0.547 0.539 0.929 0.857 CB 1.137 21 residues pruned to eliminate duplicates Z: 11 14.819 1.893 0.657 0.724 1.000 1.000 CB 1.220 11 residues pruned to eliminate duplicates Z: 15 9.580 1.758 0.594 0.473 0.786 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 12 12.189 1.847 0.668 0.586 0.909 0.909 CB 1.208 12 residues pruned to eliminate duplicates Z: 14 14.190 1.794 0.507 0.577 1.000 0.846 CB 1.351 14 residues pruned to eliminate duplicates Z: 14 11.476 1.835 0.519 0.616 0.846 0.769 CB 1.209 14 residues pruned to eliminate duplicates Z: 14 11.342 1.811 0.656 0.589 0.923 0.769 CB 1.044 14 residues pruned to eliminate duplicates Z: 11 13.484 1.895 0.596 0.684 1.000 0.900 CB 1.190 11 residues pruned to eliminate duplicates Z: 16 11.209 1.801 0.480 0.582 0.867 0.733 CB 1.158 16 residues pruned to eliminate duplicates Z: 19 9.590 1.656 0.534 0.474 0.833 0.722 CB 1.096 42 residues pruned to eliminate duplicates Z: 8 6.986 1.546 0.451 0.678 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 19 10.883 1.752 0.323 0.520 0.889 0.667 CB 1.220 19 residues pruned to eliminate duplicates Z: 21 11.567 1.755 0.424 0.564 0.850 0.750 CB 1.144 21 residues pruned to eliminate duplicates Z: 24 11.309 1.640 0.535 0.527 0.870 0.652 CB 1.048 24 residues pruned to eliminate duplicates Z: 10 4.784 1.419 0.562 0.480 0.778 0.556 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 4.977 1.343 0.296 0.727 0.857 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 11 4.353 1.344 0.303 0.488 0.900 0.600 CB 0.883 10 residues pruned to eliminate duplicates Z: 6 6.496 1.453 0.655 0.867 1.000 1.000 CB 0.884 8 residues pruned to eliminate duplicates Z: 7 5.577 1.502 0.639 0.693 0.833 0.500 CB 0.931 7 residues pruned to eliminate duplicates Z: 16 17.560 1.683 0.565 0.768 1.000 0.733 N 1.357 17 residues pruned to eliminate duplicates Z: 13 19.456 1.764 0.566 0.885 1.000 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 14 12.412 1.711 0.361 0.749 0.923 0.538 CB 1.282 14 residues pruned to eliminate duplicates Z: 24 16.079 1.721 0.370 0.730 0.913 0.696 CB 1.266 24 residues pruned to eliminate duplicates Z: 12 14.513 1.842 0.390 0.811 1.000 0.818 CB 1.303 12 residues pruned to eliminate duplicates Z: 18 9.999 1.675 0.346 0.584 0.824 0.471 CB 1.204 18 residues pruned to eliminate duplicates Z: 25 23.855 1.841 0.718 0.685 0.917 0.667 N 1.418 25 residues pruned to eliminate duplicates Z: 31 20.271 1.808 0.499 0.608 0.933 0.600 CB 1.321 31 residues pruned to eliminate duplicates Z: 20 17.674 1.799 0.534 0.638 1.000 0.632 N 1.291 17 residues pruned to eliminate duplicates Z: 6 4.866 1.503 0.290 0.723 0.800 0.800 O 1.148 6 residues pruned to eliminate duplicates Z: 15 21.394 1.940 0.766 0.635 1.000 0.714 CB 1.470 16 residues pruned to eliminate duplicates Z: 6 7.721 1.700 0.572 0.432 1.000 0.400 N 1.387 6 residues pruned to eliminate duplicates Z: 15 22.422 1.957 0.831 0.667 1.000 0.643 N 1.433 15 residues pruned to eliminate duplicates Z: 6 4.085 1.208 1.289 0.351 0.800 0.400 CA 0.971 6 residues pruned to eliminate duplicates Z: 18 15.543 1.831 0.590 0.641 0.941 0.647 N 1.206 18 residues pruned to eliminate duplicates Z: 18 15.794 1.851 0.610 0.634 0.824 0.706 N 1.376 18 residues pruned to eliminate duplicates Z: 15 18.550 1.914 0.549 0.713 1.000 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 6 4.104 1.568 0.533 0.302 1.000 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 6 4.385 1.904 0.422 0.481 0.800 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 18 15.655 1.799 0.431 0.706 0.941 0.706 CB 1.298 18 residues pruned to eliminate duplicates Z: 24 7.742 1.711 0.223 0.427 0.870 0.696 CB 0.957 33 residues pruned to eliminate duplicates Z: 33 17.922 1.815 0.315 0.648 0.938 0.625 CB 1.232 35 residues pruned to eliminate duplicates Z: 11 14.476 1.875 0.425 0.886 1.000 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 9 4.065 1.718 0.283 0.358 0.750 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 12 6.448 1.800 0.360 0.492 0.727 0.364 CB 1.101 12 residues pruned to eliminate duplicates Z: 27 14.374 1.799 0.421 0.579 0.923 0.731 CB 1.107 27 residues pruned to eliminate duplicates Z: 13 9.247 1.839 0.581 0.681 0.917 0.583 CB 0.848 13 residues pruned to eliminate duplicates Z: 19 8.234 1.749 0.326 0.531 0.889 0.500 CB 0.913 19 residues pruned to eliminate duplicates Z: 14 10.380 1.773 0.609 0.742 1.000 0.462 CB 0.812 14 residues pruned to eliminate duplicates Z: 16 7.548 1.760 0.669 0.573 0.667 0.400 CB 0.927 16 residues pruned to eliminate duplicates Z: 12 11.377 1.905 0.708 0.755 0.909 0.545 CB 0.924 12 residues pruned to eliminate duplicates Z: 16 13.829 1.684 0.585 0.788 0.867 0.400 CB 1.198 16 residues pruned to eliminate duplicates Z: 13 9.424 1.611 0.598 0.656 0.833 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 16 14.235 1.687 0.666 0.816 0.867 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 20 14.675 1.741 0.604 0.734 0.947 0.579 CB 1.031 18 residues pruned to eliminate duplicates Z: 14 17.253 1.620 0.609 0.854 1.000 0.769 CB 1.355 14 residues pruned to eliminate duplicates Z: 12 15.184 1.646 0.573 0.857 1.000 0.727 N 1.303 12 residues pruned to eliminate duplicates Z: 22 17.523 1.723 0.613 0.862 1.000 0.714 CB 1.010 22 residues pruned to eliminate duplicates Z: 13 10.916 1.727 0.588 0.779 0.667 0.500 CB 1.348 13 residues pruned to eliminate duplicates Z: 16 5.177 1.806 0.277 0.175 0.733 0.267 CB 1.170 16 residues pruned to eliminate duplicates Z: 19 11.756 1.839 0.414 0.472 0.889 0.500 CB 1.234 19 residues pruned to eliminate duplicates Z: 19 14.010 1.824 0.513 0.451 0.944 0.444 CB 1.332 22 residues pruned to eliminate duplicates Z: 6 5.628 1.680 0.427 0.523 0.800 0.400 N 1.283 6 residues pruned to eliminate duplicates Z: 9 6.456 1.607 0.403 0.352 0.875 0.250 N 1.358 8 residues pruned to eliminate duplicates Z: 6 3.705 1.616 0.446 0.379 0.800 0.400 CB 1.009 6 1.810 1.356 1.019 0.404 0.600 0.400 N 0.545 ? 6 1.748 1.225 0.194 0.435 0.800 0.400 CB 0.715 ? Z: 6 2.979 1.318 0.531 0.428 0.800 0.000 N 0.890 Z: 18 11.731 1.780 0.570 0.497 0.824 0.353 CB 1.240 30 residues pruned to eliminate duplicates Z: 32 17.551 1.845 0.610 0.451 0.839 0.452 CB 1.329 31 residues pruned to eliminate duplicates Z: 6 5.266 1.511 0.975 0.384 0.800 0.400 CB 1.115 6 residues pruned to eliminate duplicates Z: 29 20.673 1.849 0.663 0.536 0.893 0.607 CB 1.372 30 residues pruned to eliminate duplicates Z: 6 7.264 1.596 0.801 0.375 1.000 0.600 N 1.292 6 residues pruned to eliminate duplicates Z: 28 16.415 1.879 0.691 0.461 0.852 0.519 CB 1.214 28 residues pruned to eliminate duplicates Z: 19 13.460 1.856 0.584 0.473 0.833 0.500 CB 1.331 18 residues pruned to eliminate duplicates Z: 7 5.710 1.499 0.655 0.443 1.000 1.000 N 0.997 7 residues pruned to eliminate duplicates Z: 32 18.715 1.840 0.623 0.476 0.903 0.548 CB 1.277 30 residues pruned to eliminate duplicates Z: 6 3.361 1.764 -0.202 0.415 0.800 0.200 N 1.458 12 residues pruned to eliminate duplicates Z: 6 4.009 1.460 0.168 0.683 0.800 0.200 N 1.111 4 residues pruned to eliminate duplicates Z: 10 5.265 1.292 0.480 0.802 0.889 0.778 CB 0.793 8 residues pruned to eliminate duplicates Z: 9 6.969 1.397 0.220 0.878 1.000 0.750 CB 1.048 8 residues pruned to eliminate duplicates Z: 16 7.489 1.282 0.382 0.856 0.933 0.800 CB 0.862 11 residues pruned to eliminate duplicates Z: 12 7.884 1.312 0.375 0.844 1.000 0.818 CB 0.980 12 residues pruned to eliminate duplicates Z: 7 3.310 1.200 0.285 0.600 1.000 0.667 CB 0.796 7 residues pruned to eliminate duplicates Z: 11 4.493 1.317 0.788 0.334 0.800 0.300 O 0.905 11 residues pruned to eliminate duplicates Z: 6 3.102 1.482 0.428 0.683 0.800 0.800 CB 0.693 6 residues pruned to eliminate duplicates Z: 49 13.658 1.715 0.408 0.371 0.812 0.479 CB 1.153 49 residues pruned to eliminate duplicates Z: 6 2.509 1.370 0.443 0.623 0.800 0.400 CB 0.632 Z: 7 3.386 1.210 0.538 0.575 0.667 0.500 C 1.036 Z: 9 3.430 1.371 0.585 0.328 0.750 0.250 CB 0.899 17 residues pruned to eliminate duplicates Z: 7 2.736 1.293 0.575 0.328 0.833 0.333 N 0.795 7 residues pruned to eliminate duplicates Z: 13 11.150 1.863 0.587 0.476 0.917 0.833 CB 1.216 13 residues pruned to eliminate duplicates Z: 13 13.812 1.847 0.757 0.495 0.917 0.750 CB 1.347 14 residues pruned to eliminate duplicates Z: 14 10.844 1.786 0.543 0.528 0.923 0.692 CB 1.151 14 residues pruned to eliminate duplicates Z: 18 11.362 1.706 0.736 0.511 0.882 0.765 CB 1.043 15 residues pruned to eliminate duplicates Z: 15 16.175 1.824 0.795 0.686 0.929 0.929 CB 1.199 20 residues pruned to eliminate duplicates Z: 6 3.301 1.409 0.712 0.478 0.800 0.400 CB 0.782 6 residues pruned to eliminate duplicates Z: 14 12.628 1.791 0.690 0.597 0.923 0.692 CB 1.143 14 residues pruned to eliminate duplicates Z: 14 13.970 1.853 0.744 0.686 0.923 0.923 CB 1.095 14 residues pruned to eliminate duplicates Z: 16 9.661 1.778 0.459 0.516 0.933 0.733 CB 1.014 16 residues pruned to eliminate duplicates Z: 15 13.992 1.798 0.657 0.676 0.929 0.857 CB 1.150 15 residues pruned to eliminate duplicates Z: 23 18.326 1.695 0.472 0.753 0.955 0.682 CB 1.310 23 residues pruned to eliminate duplicates Z: 10 5.599 1.538 0.284 0.733 0.778 0.667 CB 0.986 10 residues pruned to eliminate duplicates Z: 21 10.789 1.645 0.393 0.566 0.900 0.600 CB 1.098 21 residues pruned to eliminate duplicates Z: 8 7.452 1.531 0.487 0.826 0.857 0.857 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 6.259 1.670 0.280 0.845 1.000 0.714 CB 0.823 8 residues pruned to eliminate duplicates Z: 15 9.403 1.753 0.585 0.536 0.857 0.786 CB 1.019 15 residues pruned to eliminate duplicates Z: 7 6.921 1.732 0.393 0.840 1.000 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 23 12.331 1.655 0.701 0.500 0.864 0.545 CB 1.082 23 residues pruned to eliminate duplicates Z: 14 7.625 1.594 0.617 0.471 0.846 0.385 CB 0.999 14 residues pruned to eliminate duplicates Z: 18 14.113 1.723 0.671 0.608 0.882 0.647 CB 1.216 18 residues pruned to eliminate duplicates Z: 29 9.103 1.651 0.391 0.311 0.821 0.357 CB 1.125 29 residues pruned to eliminate duplicates Z: 12 11.212 1.740 0.562 0.448 1.000 0.545 N 1.311 12 residues pruned to eliminate duplicates Z: 13 10.689 1.735 0.788 0.360 0.917 0.417 N 1.262 13 residues pruned to eliminate duplicates Z: 9 5.809 1.783 0.645 0.362 0.875 0.750 N 0.928 9 residues pruned to eliminate duplicates Z: 16 8.172 1.634 0.428 0.488 0.933 0.533 CB 0.981 16 residues pruned to eliminate duplicates Z: 25 11.316 1.737 0.422 0.477 0.875 0.458 CB 1.094 32 residues pruned to eliminate duplicates Z: 9 3.596 1.735 0.091 0.280 0.875 0.250 CB 0.985 625 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 6 D: 8 E: 9 F: 8 G: 7 H: 9 I: 8 J: 8 K: 49 L: 35 M: 9 N: 29 O: 8 P: 23 Q: 14 R: 16 S: 23 T: 23 U: 31 V: 29 W: 40 X: 37 Y: 38 Z: 35 Z: 37 Z: 47 Z: 19 CC for partial structure against native data = 29.93 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.458, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.770 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.72 - 4.51 - 3.93 - 3.56 - 3.31 - 3.11 - 2.95 - 2.82 - 2.71 - 2.60 0.671 0.711 0.728 0.723 0.698 0.668 0.633 0.606 0.537 0.504 0.797 0.854 0.872 0.872 0.855 0.826 0.798 0.770 0.696 0.654 N 3654 3691 3655 3708 3541 3688 3672 3636 3651 3597 Estimated mean FOM = 0.648 Pseudo-free CC = 67.12 % Best trace (cycle 1 with CC 37.34%) was saved as ./2pgc-2.5-parrot-hancs/2pgc-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 5.4 - FFTs and peak-searches 18.9 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 581.0 - Tripeptide search 5339.0 - Chain tracing 0.0 - NCS analysis 43.6 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:28:34 Total time: 5989.30 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 100.37 Used memory is bytes: 15540528