null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:28:06 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-mrncs/2pgc-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.ins Phases from ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.phi Native data from ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.hkl Listing output to ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.lst Phases output to ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.phs Poly-Ala trace output to ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 36493 Reflections read from file ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.phi 36493 Reflections read from file ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.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 = 0.411, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2419 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 777 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 16.341 1.776 0.665 0.584 0.938 0.688 CB 1.359 B: 12 13.548 1.596 1.005 0.591 0.909 0.636 CB 1.287 C: 19 13.612 1.727 0.695 0.499 0.833 0.667 CB 1.317 D: 21 11.564 1.714 0.604 0.494 0.850 0.550 CB 1.113 18 residues pruned to eliminate duplicates E: 14 10.100 1.785 0.446 0.421 0.923 0.385 CB 1.276 F: 23 10.878 1.541 0.715 0.489 0.864 0.591 CB 1.027 G: 13 17.434 1.821 0.855 0.641 0.917 0.833 CB 1.425 H: 19 18.277 1.743 1.011 0.525 0.889 0.722 CB 1.350 I: 15 6.371 1.532 0.464 0.364 0.786 0.429 CB 1.118 J: 17 17.106 1.725 1.004 0.518 0.875 0.688 N 1.389 K: 21 12.467 1.688 0.532 0.555 0.950 0.700 CB 1.076 L: 12 16.259 1.845 0.889 0.655 0.909 0.727 CB 1.340 M: 8 7.018 1.705 0.941 0.408 0.857 0.429 CB 1.030 N: 13 18.663 1.797 0.682 0.812 1.000 0.667 CB 1.359 O: 10 13.477 1.743 1.043 0.583 0.778 0.667 CA 1.497 P: 18 14.932 1.730 0.848 0.634 0.824 0.647 CB 1.213 Q: 15 12.598 1.742 0.703 0.478 0.857 0.571 CB 1.355 R: 9 10.021 1.802 0.590 0.542 1.000 0.625 CB 1.186 S: 27 19.114 1.752 0.764 0.589 0.962 0.808 CB 1.158 T: 13 20.303 1.767 0.821 0.881 1.000 0.917 CB 1.319 13 residues pruned to eliminate duplicates U: 16 14.153 1.687 1.134 0.417 0.800 0.533 CB 1.383 V: 8 15.716 1.832 1.145 0.776 0.857 0.857 CB 1.382 W: 12 16.010 1.731 0.890 0.674 0.909 0.727 CB 1.383 X: 7 3.152 1.543 0.536 0.403 0.500 0.333 N 1.203 Y: 7 4.944 1.829 0.831 0.438 0.667 0.333 CB 0.964 Z: 18 12.352 1.789 0.568 0.526 0.882 0.765 CB 1.180 Z: 10 11.112 1.696 0.575 0.636 1.000 0.667 CB 1.221 Z: 13 13.242 1.654 0.973 0.586 0.917 0.750 CB 1.177 Z: 12 6.269 1.708 0.238 0.402 0.818 0.364 CB 1.211 Z: 18 16.914 1.764 0.678 0.621 0.941 0.588 CB 1.313 17 residues pruned to eliminate duplicates Z: 10 10.150 1.770 0.842 0.440 0.778 0.444 CB 1.419 Z: 10 14.729 1.839 1.055 0.640 0.778 0.778 CB 1.466 10 residues pruned to eliminate duplicates Z: 34 17.683 1.750 0.512 0.547 0.939 0.606 CB 1.183 33 residues pruned to eliminate duplicates Z: 17 21.957 1.850 0.859 0.637 0.938 0.812 CB 1.498 18 residues pruned to eliminate duplicates Z: 11 14.384 1.538 1.126 0.685 0.900 0.700 N 1.304 11 residues pruned to eliminate duplicates Z: 12 14.262 1.622 0.995 0.586 0.909 0.727 N 1.346 Z: 12 14.666 1.698 0.844 0.640 0.909 0.727 CB 1.362 Z: 16 16.441 1.821 0.541 0.633 0.933 0.800 CB 1.431 16 residues pruned to eliminate duplicates Z: 13 16.937 1.821 0.961 0.682 0.917 0.750 CB 1.263 18 residues pruned to eliminate duplicates Z: 13 21.425 1.808 0.773 0.898 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 11 8.592 1.472 0.876 0.904 0.900 0.800 CB 0.779 Z: 12 17.882 1.883 0.785 0.662 1.000 0.727 CB 1.380 13 residues pruned to eliminate duplicates Z: 11 11.878 1.622 1.088 0.579 0.800 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 24 23.407 1.757 1.015 0.644 0.957 0.739 CB 1.260 26 residues pruned to eliminate duplicates Z: 18 21.829 1.707 0.932 0.726 1.000 0.706 CB 1.309 20 residues pruned to eliminate duplicates Z: 19 12.779 1.742 0.530 0.589 0.944 0.667 CB 1.099 19 residues pruned to eliminate duplicates Z: 24 10.499 1.653 0.444 0.550 0.913 0.696 CB 0.957 24 residues pruned to eliminate duplicates Z: 13 22.356 1.784 1.137 0.660 1.000 0.750 CB 1.459 18 residues pruned to eliminate duplicates Z: 9 2.698 1.266 0.545 0.550 0.750 0.625 CB 0.619 Z: 22 12.015 1.706 0.477 0.474 0.857 0.619 CB 1.247 19 residues pruned to eliminate duplicates Z: 8 7.484 1.676 0.595 0.642 0.714 0.571 CB 1.297 Z: 14 13.837 1.732 0.979 0.526 1.000 0.769 CB 1.091 12 residues pruned to eliminate duplicates Z: 9 12.444 1.811 1.088 0.783 0.750 0.750 CB 1.209 10 residues pruned to eliminate duplicates Z: 23 12.966 1.717 0.738 0.504 0.909 0.682 CB 1.015 21 residues pruned to eliminate duplicates Z: 12 10.527 1.802 0.502 0.599 0.909 0.727 CB 1.173 12 residues pruned to eliminate duplicates Z: 13 7.590 1.644 0.676 0.362 0.750 0.417 N 1.230 Z: 27 11.633 1.689 0.526 0.402 0.885 0.538 CB 1.109 20 residues pruned to eliminate duplicates Z: 15 7.951 1.745 0.741 0.494 0.857 0.714 CB 0.821 Z: 14 12.404 1.782 0.844 0.563 0.923 0.692 CB 1.067 15 residues pruned to eliminate duplicates Z: 9 12.555 1.639 1.045 0.736 0.875 0.750 N 1.224 Z: 10 9.841 1.709 0.534 0.633 0.778 0.556 CB 1.419 10 residues pruned to eliminate duplicates Z: 21 21.612 1.703 0.915 0.674 1.000 0.600 CB 1.262 16 residues pruned to eliminate duplicates Z: 13 10.787 1.735 0.293 0.536 1.000 0.583 CB 1.340 Z: 16 7.956 1.748 0.842 0.236 0.800 0.467 CB 1.083 19 residues pruned to eliminate duplicates Z: 33 10.990 1.580 0.332 0.546 0.875 0.719 CB 1.009 24 residues pruned to eliminate duplicates Z: 8 6.116 1.810 0.696 0.468 1.000 0.714 CB 0.777 7 residues pruned to eliminate duplicates Z: 14 11.470 1.770 0.552 0.351 1.000 0.769 CB 1.360 14 residues pruned to eliminate duplicates Z: 8 7.806 1.714 0.578 0.380 0.857 0.286 CB 1.446 Z: 33 17.381 1.688 0.631 0.620 0.875 0.531 CB 1.138 Z: 12 14.043 1.671 0.800 0.671 0.909 0.727 CB 1.322 12 residues pruned to eliminate duplicates Z: 7 3.579 1.613 0.279 0.397 0.667 0.667 CB 1.184 Z: 14 15.051 1.666 0.837 0.605 0.923 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 19 17.403 1.702 0.982 0.612 0.833 0.667 CB 1.311 19 residues pruned to eliminate duplicates Z: 12 4.447 1.533 0.451 0.279 0.818 0.273 CB 0.946 Z: 19 18.045 1.731 0.880 0.595 0.889 0.667 CB 1.343 19 residues pruned to eliminate duplicates Z: 16 7.698 1.723 0.584 0.400 0.867 0.600 CB 0.934 17 residues pruned to eliminate duplicates Z: 6 4.688 1.600 0.452 0.761 0.800 0.800 CB 0.895 7 residues pruned to eliminate duplicates Z: 12 20.037 1.800 0.683 0.886 1.000 1.000 CB 1.439 12 residues pruned to eliminate duplicates Z: 7 2.961 1.439 0.243 0.668 0.833 0.833 CB 0.694 Z: 9 8.554 1.584 0.957 0.574 0.750 0.625 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 10.375 1.769 1.042 0.398 0.857 0.571 N 1.411 Z: 23 12.010 1.687 0.732 0.531 0.909 0.636 CB 0.934 Z: 9 12.669 1.708 0.954 0.657 0.875 0.875 CB 1.326 Z: 13 15.625 1.738 1.031 0.553 0.833 0.750 CB 1.457 13 residues pruned to eliminate duplicates Z: 21 11.472 1.698 0.638 0.388 0.800 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 12 17.479 1.734 1.045 0.728 0.909 0.818 N 1.331 12 residues pruned to eliminate duplicates Z: 7 2.542 1.703 0.165 0.570 0.833 0.833 CB 0.587 Z: 10 5.807 1.798 0.705 0.234 0.667 0.333 CB 1.290 Z: 9 14.122 1.744 0.988 0.579 1.000 0.750 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 7.857 1.708 0.329 0.558 0.857 0.714 O 1.443 8 residues pruned to eliminate duplicates Z: 16 15.470 1.757 0.776 0.556 0.867 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 8 2.365 1.540 0.386 0.214 0.571 0.571 N 1.026 Z: 6 3.703 1.528 0.375 0.340 0.800 0.400 N 1.173 Z: 9 11.472 1.723 1.031 0.448 0.875 0.625 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 6.256 1.589 0.335 0.689 1.000 0.833 CB 1.013 Z: 12 12.615 1.730 0.554 0.541 1.000 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 5.011 1.556 0.737 0.347 0.900 0.400 CB 0.769 7 residues pruned to eliminate duplicates Z: 7 2.999 1.522 0.506 0.226 0.667 0.667 CB 1.104 5 residues pruned to eliminate duplicates Z: 13 16.628 1.728 0.743 0.693 1.000 0.750 CB 1.336 12 residues pruned to eliminate duplicates Z: 35 22.056 1.638 0.787 0.615 0.941 0.647 CB 1.232 36 residues pruned to eliminate duplicates Z: 7 6.344 1.684 0.670 0.378 0.833 0.667 N 1.259 7 residues pruned to eliminate duplicates Z: 17 8.903 1.557 0.534 0.527 0.812 0.562 CB 1.117 17 residues pruned to eliminate duplicates Z: 30 15.457 1.676 0.603 0.493 0.897 0.655 CB 1.199 30 residues pruned to eliminate duplicates Z: 9 7.837 1.593 0.530 0.845 1.000 0.625 CB 0.845 Z: 14 9.565 1.761 0.746 0.489 0.846 0.692 CB 1.031 Z: 9 18.923 1.851 1.278 0.795 0.875 0.875 CB 1.401 10 residues pruned to eliminate duplicates Z: 19 13.482 1.599 0.637 0.546 0.944 0.667 CB 1.229 15 residues pruned to eliminate duplicates Z: 23 18.332 1.707 0.638 0.655 0.955 0.727 CB 1.268 14 residues pruned to eliminate duplicates Z: 20 15.834 1.730 1.000 0.588 0.895 0.632 CB 1.078 20 residues pruned to eliminate duplicates Z: 22 22.113 1.721 0.741 0.863 0.952 0.571 CB 1.241 7 residues pruned to eliminate duplicates Z: 49 28.821 1.776 0.817 0.626 0.958 0.688 CB 1.195 34 residues pruned to eliminate duplicates Z: 13 14.619 1.640 0.704 0.899 1.000 0.917 CB 1.080 Z: 10 21.078 1.793 1.086 0.733 1.000 0.889 CB 1.523 10 residues pruned to eliminate duplicates Z: 20 9.914 1.719 0.934 0.424 0.842 0.684 CB 0.879 19 residues pruned to eliminate duplicates Z: 16 17.366 1.713 0.712 0.795 0.933 0.800 CB 1.265 16 residues pruned to eliminate duplicates Z: 9 9.652 1.724 0.453 0.894 1.000 1.000 CB 0.977 9 residues pruned to eliminate duplicates Z: 22 13.242 1.678 0.646 0.561 0.905 0.667 CB 1.090 23 residues pruned to eliminate duplicates Z: 19 20.242 1.764 0.981 0.589 0.889 0.722 CB 1.410 Z: 14 13.918 1.841 0.970 0.523 0.846 0.692 CB 1.230 14 residues pruned to eliminate duplicates Z: 8 6.106 1.557 0.644 0.376 0.857 0.429 O 1.200 Z: 13 19.128 1.729 0.720 0.877 1.000 0.917 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 12.120 1.648 0.982 0.642 0.818 0.636 N 1.198 Z: 6 5.229 1.760 0.362 0.443 0.800 0.400 CB 1.293 Z: 8 5.969 1.662 0.474 0.574 0.857 0.571 CB 1.000 Z: 42 20.174 1.637 0.719 0.631 0.951 0.805 CB 1.040 25 residues pruned to eliminate duplicates Z: 15 12.770 1.584 0.881 0.469 0.929 0.500 CB 1.273 14 residues pruned to eliminate duplicates Z: 10 15.765 1.908 0.657 0.737 1.000 0.889 CB 1.343 10 residues pruned to eliminate duplicates Z: 11 15.560 1.726 0.618 0.927 1.000 1.000 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 10.584 1.725 0.614 0.652 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 12 12.594 1.672 0.521 0.887 1.000 0.909 CB 1.076 12 residues pruned to eliminate duplicates Z: 6 4.353 1.501 0.639 0.574 1.000 0.600 N 0.737 Z: 7 5.300 1.708 0.187 0.819 1.000 0.667 CB 0.809 3 residues pruned to eliminate duplicates Z: 10 18.076 1.705 0.906 0.858 1.000 1.000 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 15.063 1.777 0.462 0.900 1.000 0.909 CB 1.248 12 residues pruned to eliminate duplicates Z: 14 9.451 1.808 0.435 0.434 0.923 0.462 CB 1.171 14 residues pruned to eliminate duplicates Z: 9 10.817 1.646 0.713 0.848 0.875 0.750 CB 1.150 9 residues pruned to eliminate duplicates Z: 20 14.395 1.556 0.632 0.812 0.895 0.684 CB 1.108 Z: 13 10.598 1.646 0.727 0.566 0.833 0.583 CB 1.212 12 residues pruned to eliminate duplicates Z: 6 2.858 1.691 -0.262 0.347 1.000 0.400 N 1.209 6 residues pruned to eliminate duplicates Z: 19 13.351 1.753 0.499 0.738 0.889 0.778 CB 1.089 19 residues pruned to eliminate duplicates Z: 6 4.319 1.474 0.347 0.355 1.000 0.400 CA 1.138 6 residues pruned to eliminate duplicates Z: 18 10.686 1.659 0.380 0.540 0.882 0.353 CB 1.234 13 residues pruned to eliminate duplicates Z: 8 7.357 1.553 0.542 0.464 0.857 0.714 CA 1.404 8 residues pruned to eliminate duplicates Z: 22 11.113 1.794 0.604 0.358 0.905 0.429 CB 1.085 25 residues pruned to eliminate duplicates Z: 20 11.614 1.736 0.895 0.444 0.737 0.368 CB 1.164 14 residues pruned to eliminate duplicates Z: 8 4.299 1.647 0.244 0.446 0.714 0.571 CB 1.174 Z: 20 16.876 1.675 0.785 0.589 0.947 0.632 CB 1.255 20 residues pruned to eliminate duplicates Z: 24 10.816 1.743 0.460 0.430 0.870 0.609 CB 1.096 24 residues pruned to eliminate duplicates Z: 21 7.436 1.703 0.564 0.245 0.800 0.400 CB 1.047 Z: 14 6.571 1.688 0.636 0.517 0.769 0.615 CB 0.844 Z: 28 16.020 1.717 0.648 0.477 0.852 0.630 CB 1.309 28 residues pruned to eliminate duplicates Z: 11 16.407 1.711 1.011 0.735 0.900 0.800 CB 1.356 11 residues pruned to eliminate duplicates Z: 11 11.835 1.666 0.815 0.677 0.900 0.800 CB 1.168 12 residues pruned to eliminate duplicates Z: 9 14.350 1.675 0.910 0.717 0.875 0.750 N 1.489 9 residues pruned to eliminate duplicates Z: 13 9.188 1.736 0.406 0.344 0.917 0.500 CB 1.403 Z: 9 11.016 1.644 1.261 0.699 0.750 0.750 N 1.165 9 residues pruned to eliminate duplicates Z: 27 21.537 1.781 0.744 0.594 0.962 0.769 CB 1.293 27 residues pruned to eliminate duplicates Z: 21 15.725 1.549 0.777 0.858 0.900 0.700 CB 1.045 Z: 27 15.279 1.627 0.610 0.567 0.885 0.577 CB 1.212 15 residues pruned to eliminate duplicates Z: 15 10.726 1.661 0.617 0.423 0.857 0.429 N 1.350 15 residues pruned to eliminate duplicates Z: 18 11.469 1.601 0.782 0.550 0.824 0.529 CB 1.127 12 residues pruned to eliminate duplicates Z: 14 5.129 1.617 0.324 0.263 0.769 0.231 CB 1.132 17 residues pruned to eliminate duplicates Z: 23 11.949 1.670 0.624 0.463 0.864 0.591 CB 1.130 15 residues pruned to eliminate duplicates Z: 35 14.531 1.635 0.521 0.569 0.912 0.588 CB 1.028 13 residues pruned to eliminate duplicates Z: 23 12.058 1.641 0.809 0.479 0.818 0.636 CB 1.081 23 residues pruned to eliminate duplicates Z: 12 15.400 1.745 0.713 0.752 1.000 0.818 CB 1.241 12 residues pruned to eliminate duplicates Z: 13 12.946 1.691 0.788 0.522 0.917 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 25 10.030 1.656 0.633 0.401 0.833 0.500 CB 1.008 32 residues pruned to eliminate duplicates Z: 19 9.159 1.754 0.744 0.515 0.833 0.611 CB 0.835 19 residues pruned to eliminate duplicates Z: 6 3.104 1.685 -0.325 0.687 1.000 0.800 CB 1.028 Z: 13 6.891 1.496 0.716 0.641 0.917 0.667 CB 0.741 13 residues pruned to eliminate duplicates Z: 13 7.921 1.575 0.722 0.293 0.750 0.333 CB 1.419 13 residues pruned to eliminate duplicates Z: 17 10.310 1.682 0.606 0.454 0.812 0.625 CB 1.232 17 residues pruned to eliminate duplicates Z: 11 16.608 1.687 0.661 0.873 1.000 0.800 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 4.543 1.427 0.830 0.498 0.714 0.571 CB 0.922 Z: 35 12.487 1.656 0.464 0.524 0.853 0.618 CB 1.011 35 residues pruned to eliminate duplicates Z: 14 14.859 1.548 0.726 0.856 1.000 0.769 CB 1.137 13 residues pruned to eliminate duplicates Z: 23 19.064 1.684 0.897 0.625 0.909 0.682 CB 1.244 27 residues pruned to eliminate duplicates Z: 18 14.817 1.754 0.737 0.487 0.941 0.529 CB 1.270 17 residues pruned to eliminate duplicates Z: 21 23.177 1.741 0.662 0.902 1.000 0.850 CB 1.277 22 residues pruned to eliminate duplicates Z: 15 12.634 1.519 0.571 0.884 1.000 0.857 CB 1.023 15 residues pruned to eliminate duplicates Z: 6 4.830 1.694 0.482 0.507 0.800 0.400 CB 1.068 Z: 6 3.793 1.480 0.631 0.412 0.800 0.400 N 0.963 Z: 9 5.501 1.660 0.740 0.373 0.750 0.375 CB 1.028 9 residues pruned to eliminate duplicates Z: 53 29.006 1.718 0.808 0.554 0.981 0.654 CB 1.253 51 residues pruned to eliminate duplicates Z: 9 7.643 1.539 0.725 0.416 0.875 0.625 CB 1.271 Z: 19 14.568 1.556 0.568 0.796 0.944 0.778 CB 1.150 20 residues pruned to eliminate duplicates Z: 17 20.022 1.829 0.754 0.719 0.938 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 21 16.639 1.651 0.738 0.543 0.950 0.600 CB 1.309 21 residues pruned to eliminate duplicates Z: 11 15.023 1.681 1.039 0.685 0.900 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 10 12.144 1.678 0.527 0.910 1.000 1.000 CB 1.120 10 residues pruned to eliminate duplicates Z: 12 8.840 1.601 0.795 0.524 0.818 0.636 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 14.790 1.659 0.647 0.842 0.900 0.700 O 1.417 11 residues pruned to eliminate duplicates Z: 15 12.997 1.798 0.374 0.645 1.000 0.929 CB 1.228 15 residues pruned to eliminate duplicates Z: 8 5.463 1.482 0.360 0.755 0.857 0.429 CB 0.953 8 residues pruned to eliminate duplicates Z: 23 17.570 1.615 0.514 0.864 1.000 0.727 CB 1.123 Z: 20 11.563 1.708 0.447 0.607 0.947 0.789 CB 1.024 20 residues pruned to eliminate duplicates Z: 8 3.075 1.501 0.261 0.612 0.857 0.714 CB 0.645 Z: 13 13.723 1.714 0.971 0.625 0.750 0.750 N 1.390 13 residues pruned to eliminate duplicates Z: 14 10.423 1.747 0.701 0.429 0.769 0.462 CB 1.362 15 residues pruned to eliminate duplicates Z: 7 7.081 1.586 0.502 0.594 1.000 0.500 N 1.109 Z: 21 11.202 1.535 0.826 0.387 0.800 0.550 N 1.259 21 residues pruned to eliminate duplicates Z: 17 13.082 1.625 0.976 0.467 0.812 0.562 CB 1.297 17 residues pruned to eliminate duplicates Z: 7 4.563 1.418 0.589 0.549 0.667 0.500 O 1.183 7 residues pruned to eliminate duplicates Z: 16 12.674 1.738 0.583 0.524 0.933 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 20 14.575 1.658 0.595 0.899 1.000 0.842 CB 0.904 7 residues pruned to eliminate duplicates Z: 17 10.405 1.560 0.752 0.664 0.812 0.438 CB 1.007 17 residues pruned to eliminate duplicates Z: 10 10.921 1.520 0.595 0.895 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 21 15.280 1.629 0.637 0.761 0.900 0.550 CB 1.128 29 residues pruned to eliminate duplicates Z: 21 15.486 1.636 0.470 0.911 1.000 0.700 CB 1.021 20 residues pruned to eliminate duplicates Z: 14 6.170 1.665 0.740 0.512 0.846 0.692 CB 0.690 14 residues pruned to eliminate duplicates Z: 11 9.718 1.756 0.835 0.442 0.800 0.700 CB 1.266 14 residues pruned to eliminate duplicates Z: 12 13.575 1.675 0.877 0.610 0.909 0.636 CB 1.290 12 residues pruned to eliminate duplicates Z: 23 16.938 1.607 0.865 0.560 0.864 0.682 CB 1.316 24 residues pruned to eliminate duplicates Z: 21 15.103 1.667 0.699 0.560 1.000 0.600 CB 1.125 18 residues pruned to eliminate duplicates Z: 11 13.017 1.685 0.829 0.660 0.900 0.900 N 1.280 12 residues pruned to eliminate duplicates Z: 27 14.855 1.684 0.677 0.496 0.808 0.615 CB 1.282 42 residues pruned to eliminate duplicates Z: 13 12.260 1.549 0.629 0.865 0.917 0.750 CB 1.121 13 residues pruned to eliminate duplicates Z: 9 2.548 1.393 0.805 0.271 0.625 0.250 CB 0.743 Z: 22 19.835 1.708 0.618 0.843 0.952 0.667 CB 1.224 22 residues pruned to eliminate duplicates Z: 10 7.089 1.644 0.316 0.823 1.000 1.000 CB 0.825 10 residues pruned to eliminate duplicates Z: 19 13.222 1.559 0.572 0.872 1.000 0.778 CB 0.927 18 residues pruned to eliminate duplicates Z: 42 22.089 1.693 0.777 0.629 0.927 0.610 CB 1.096 54 residues pruned to eliminate duplicates Z: 24 20.698 1.637 0.664 0.851 0.913 0.652 CB 1.284 23 residues pruned to eliminate duplicates Z: 13 14.822 1.654 0.847 0.911 1.000 1.000 CB 0.993 13 residues pruned to eliminate duplicates Z: 11 8.779 1.600 0.382 0.832 0.900 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 7 4.508 1.594 0.124 0.624 0.833 0.667 CB 1.097 Z: 6 3.088 1.637 0.329 0.369 0.600 0.400 CB 1.217 Z: 15 12.819 1.772 0.562 0.496 0.929 0.643 CB 1.338 15 residues pruned to eliminate duplicates Z: 14 10.639 1.544 0.336 0.825 1.000 0.846 CB 1.079 14 residues pruned to eliminate duplicates Z: 22 22.311 1.666 0.649 0.899 1.000 0.810 CB 1.267 22 residues pruned to eliminate duplicates Z: 13 16.959 1.648 0.800 0.906 1.000 1.000 CB 1.174 14 residues pruned to eliminate duplicates Z: 22 14.308 1.607 0.807 0.604 0.905 0.714 CB 1.077 22 residues pruned to eliminate duplicates Z: 9 3.720 1.340 0.392 0.368 0.875 0.375 CB 0.928 Z: 6 2.266 1.542 0.227 0.299 0.600 0.600 O 1.118 Z: 12 5.665 1.385 0.346 0.663 0.818 0.636 CB 0.963 Z: 15 6.071 1.616 -0.025 0.443 0.857 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 18 10.059 1.651 0.474 0.520 0.882 0.529 CB 1.114 18 residues pruned to eliminate duplicates Z: 8 8.594 1.620 0.443 0.912 1.000 1.000 CB 0.984 8 residues pruned to eliminate duplicates Z: 8 7.633 1.637 0.618 0.462 0.857 0.429 O 1.321 8 residues pruned to eliminate duplicates Z: 8 4.568 1.364 1.096 0.609 0.714 0.571 CB 0.762 Z: 21 18.267 1.584 0.744 0.867 1.000 0.800 CB 1.081 19 residues pruned to eliminate duplicates Z: 10 12.955 1.592 0.643 0.877 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 9.841 1.512 0.863 0.869 1.000 0.700 CB 0.807 Z: 9 5.437 1.719 0.091 0.499 0.875 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 13 13.992 1.532 0.589 0.860 0.917 0.917 O 1.330 12 residues pruned to eliminate duplicates Z: 13 3.536 1.542 0.194 0.436 0.833 0.333 CB 0.711 Z: 10 14.098 1.522 1.034 0.855 1.000 0.778 CB 1.120 10 residues pruned to eliminate duplicates Z: 31 17.487 1.709 0.705 0.511 0.933 0.500 CB 1.161 31 residues pruned to eliminate duplicates Z: 9 3.775 1.417 0.502 0.275 0.750 0.375 N 1.078 Z: 21 18.465 1.636 0.761 0.907 1.000 0.600 CB 1.018 22 residues pruned to eliminate duplicates Z: 19 13.056 1.713 0.637 0.513 0.833 0.722 CB 1.300 19 residues pruned to eliminate duplicates Z: 7 4.451 1.644 0.238 0.480 0.833 0.667 CB 1.094 Z: 6 4.613 1.616 0.270 0.536 1.000 0.800 CB 0.971 Z: 21 13.986 1.603 0.379 0.840 0.950 0.850 CB 1.111 21 residues pruned to eliminate duplicates Z: 7 2.500 1.472 0.525 0.451 0.500 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 10 3.998 1.601 0.189 0.461 0.778 0.556 CB 0.937 10 residues pruned to eliminate duplicates Z: 8 9.580 1.539 0.658 0.727 0.857 0.714 O 1.349 Z: 12 7.686 1.692 0.532 0.649 0.909 0.636 CB 0.856 10 residues pruned to eliminate duplicates Z: 12 13.868 1.666 0.974 0.615 0.909 0.727 N 1.255 12 residues pruned to eliminate duplicates Z: 18 14.134 1.589 0.818 0.859 0.941 0.765 CB 0.928 18 residues pruned to eliminate duplicates Z: 12 15.371 1.574 0.792 0.911 1.000 0.818 CB 1.164 12 residues pruned to eliminate duplicates Z: 15 14.907 1.679 0.884 0.586 0.929 0.714 N 1.250 16 residues pruned to eliminate duplicates Z: 19 16.062 1.724 1.012 0.480 0.833 0.500 CB 1.336 19 residues pruned to eliminate duplicates Z: 14 12.361 1.465 0.708 0.868 1.000 0.769 CB 1.001 13 residues pruned to eliminate duplicates Z: 21 11.961 1.589 0.354 0.862 1.000 0.750 CB 0.913 21 residues pruned to eliminate duplicates Z: 7 5.359 1.532 0.800 0.514 0.833 0.667 CB 0.938 Z: 12 10.699 1.520 0.733 0.906 0.909 0.636 CB 0.958 12 residues pruned to eliminate duplicates Z: 12 14.479 1.633 0.789 0.860 1.000 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 13 8.424 1.629 0.376 0.836 0.917 0.833 CB 0.886 13 residues pruned to eliminate duplicates Z: 14 15.356 1.768 0.657 0.671 1.000 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 9 8.749 1.465 0.633 0.756 0.875 0.875 N 1.177 8 residues pruned to eliminate duplicates Z: 10 11.989 1.792 0.543 0.628 1.000 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 6 4.306 1.571 0.381 0.363 0.800 0.400 O 1.286 Z: 7 2.431 1.617 0.370 0.848 1.000 0.667 CB 0.332 Z: 10 8.224 1.663 0.300 0.828 1.000 0.667 CB 0.955 10 residues pruned to eliminate duplicates Z: 20 16.589 1.665 0.876 0.600 0.895 0.632 N 1.239 20 residues pruned to eliminate duplicates Z: 6 2.267 1.466 -0.025 0.241 0.800 0.200 N 1.197 Z: 21 10.805 1.659 0.422 0.483 0.950 0.750 CB 1.096 15 residues pruned to eliminate duplicates Z: 18 6.816 1.619 0.537 0.400 0.765 0.647 CB 0.965 18 residues pruned to eliminate duplicates Z: 22 13.513 1.702 0.564 0.593 0.905 0.667 CB 1.120 22 residues pruned to eliminate duplicates Z: 17 9.673 1.650 0.648 0.446 0.812 0.688 CB 1.158 17 residues pruned to eliminate duplicates Z: 11 5.742 1.595 0.541 0.353 0.800 0.400 N 1.083 11 residues pruned to eliminate duplicates Z: 14 16.137 1.749 0.574 0.860 0.923 0.846 CB 1.295 14 residues pruned to eliminate duplicates Z: 13 18.633 1.737 0.991 0.809 1.000 0.500 CB 1.188 13 residues pruned to eliminate duplicates Z: 9 14.452 1.716 0.858 0.897 1.000 0.750 CB 1.147 9 residues pruned to eliminate duplicates 7 1.425 1.334 0.411 0.253 0.500 0.500 CB 0.821 ? Z: 6 2.502 1.611 -0.153 0.715 0.800 0.800 N 0.843 Z: 9 12.683 1.629 0.704 0.888 1.000 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 12 3.672 1.665 0.104 0.325 0.909 0.364 CB 0.803 12 residues pruned to eliminate duplicates Z: 55 26.046 1.703 0.796 0.552 0.944 0.611 CB 1.167 55 residues pruned to eliminate duplicates Z: 15 9.922 1.618 0.408 0.852 0.929 0.857 CB 0.927 15 residues pruned to eliminate duplicates Z: 12 7.525 1.545 0.081 0.756 0.909 0.636 CB 1.189 Z: 9 6.951 1.664 1.025 0.528 0.750 0.750 CB 0.946 Z: 9 9.071 1.577 0.800 0.543 0.875 0.500 N 1.238 Z: 8 7.868 1.722 0.329 0.631 1.000 0.857 CB 1.149 Z: 10 8.656 1.494 0.455 0.751 0.889 0.667 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 3.282 1.356 0.451 0.261 0.600 0.200 CB 1.155 Z: 14 5.526 1.640 0.152 0.400 0.846 0.538 CB 1.064 14 residues pruned to eliminate duplicates Z: 6 2.102 1.393 0.318 0.645 0.800 0.400 N 0.559 Z: 22 20.176 1.691 0.541 0.881 1.000 0.667 CB 1.224 22 residues pruned to eliminate duplicates Z: 14 13.793 1.653 0.847 0.604 0.923 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 13 18.943 1.728 0.819 0.863 1.000 0.750 CB 1.277 13 residues pruned to eliminate duplicates Z: 15 7.303 1.507 0.541 0.488 0.786 0.571 N 1.083 15 residues pruned to eliminate duplicates Z: 10 10.424 1.613 0.322 0.919 1.000 0.889 CB 1.149 10 residues pruned to eliminate duplicates Z: 17 13.334 1.683 0.979 0.516 0.938 0.875 CB 1.050 17 residues pruned to eliminate duplicates Z: 13 10.137 1.837 0.546 0.476 0.917 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 11 10.173 1.571 0.562 0.798 1.000 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 25 10.657 1.601 0.478 0.505 0.792 0.583 CB 1.156 25 residues pruned to eliminate duplicates Z: 6 3.719 1.326 0.313 0.554 0.800 0.600 N 1.134 Z: 6 3.132 1.461 0.373 0.431 0.800 0.400 CB 0.938 Z: 9 4.858 1.601 0.109 0.402 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 9 7.199 1.666 0.201 0.818 1.000 0.750 CB 0.966 21 residues pruned to eliminate duplicates Z: 19 14.651 1.714 0.769 0.516 1.000 0.611 CB 1.121 13 residues pruned to eliminate duplicates Z: 17 8.221 1.720 0.640 0.328 0.750 0.500 CB 1.174 17 residues pruned to eliminate duplicates Z: 13 10.741 1.471 0.729 0.886 1.000 0.583 CB 0.880 11 residues pruned to eliminate duplicates Z: 12 9.372 1.544 0.736 0.840 0.818 0.636 CB 0.961 Z: 11 11.159 1.436 0.773 0.772 1.000 0.600 O 1.090 11 residues pruned to eliminate duplicates Z: 14 7.850 1.523 0.362 0.873 0.846 0.615 CB 0.903 14 residues pruned to eliminate duplicates Z: 13 13.852 1.540 0.511 0.864 1.000 0.833 O 1.260 12 residues pruned to eliminate duplicates Z: 14 11.074 1.573 0.819 0.901 1.000 0.846 CB 0.766 14 residues pruned to eliminate duplicates Z: 16 17.064 1.533 0.804 0.878 1.000 0.600 CB 1.157 13 residues pruned to eliminate duplicates Z: 7 4.949 1.610 0.102 0.858 1.000 0.833 CB 0.839 7 residues pruned to eliminate duplicates Z: 18 16.294 1.745 0.776 0.614 0.882 0.706 CB 1.298 18 residues pruned to eliminate duplicates Z: 13 10.134 1.628 1.007 0.402 0.750 0.583 N 1.323 13 residues pruned to eliminate duplicates Z: 6 4.085 1.724 -0.115 0.806 1.000 1.000 CB 0.917 Z: 8 8.917 1.615 0.495 0.540 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 25 17.430 1.609 0.918 0.618 0.875 0.625 CB 1.179 31 residues pruned to eliminate duplicates Z: 8 5.856 1.655 0.502 0.597 0.714 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 22 10.627 1.430 0.608 0.778 0.857 0.619 CB 0.921 11 residues pruned to eliminate duplicates Z: 9 9.659 1.707 0.548 0.518 1.000 0.375 CB 1.270 9 residues pruned to eliminate duplicates Z: 13 9.751 1.775 0.319 0.564 0.917 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 8 4.920 1.451 0.221 0.523 0.857 0.429 N 1.198 Z: 14 11.060 1.581 0.454 0.805 0.923 0.769 CB 1.108 14 residues pruned to eliminate duplicates Z: 6 2.710 1.280 0.330 0.566 0.800 0.400 CB 0.834 Z: 7 4.070 1.474 0.090 0.684 0.833 0.500 O 1.048 7 residues pruned to eliminate duplicates Z: 7 5.291 1.699 0.211 0.527 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 23 23.918 1.689 0.734 0.889 1.000 0.591 CB 1.253 23 residues pruned to eliminate duplicates Z: 22 18.540 1.627 0.579 0.888 0.952 0.810 CB 1.192 22 residues pruned to eliminate duplicates Z: 10 12.263 1.818 0.838 0.572 0.778 0.556 CB 1.466 21 residues pruned to eliminate duplicates Z: 8 7.595 1.646 0.283 0.870 0.857 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 13 12.445 1.524 0.486 0.777 1.000 0.583 CB 1.242 13 residues pruned to eliminate duplicates Z: 23 21.511 1.720 0.627 0.895 1.000 0.864 CB 1.175 23 residues pruned to eliminate duplicates Z: 9 2.461 1.217 0.403 0.316 0.875 0.500 CB 0.714 Z: 21 13.816 1.598 0.502 0.817 0.900 0.600 CB 1.086 21 residues pruned to eliminate duplicates Z: 15 7.454 1.670 0.564 0.325 0.857 0.286 CB 1.079 11 residues pruned to eliminate duplicates Z: 13 4.763 1.520 -0.089 0.517 0.917 0.583 CB 1.065 Z: 21 13.166 1.526 0.510 0.880 0.950 0.750 CB 0.974 21 residues pruned to eliminate duplicates Z: 31 13.365 1.690 0.485 0.455 0.800 0.567 CB 1.273 59 residues pruned to eliminate duplicates Z: 23 14.863 1.585 0.497 0.808 0.955 0.682 CB 1.070 23 residues pruned to eliminate duplicates Z: 9 3.913 1.627 0.646 0.464 0.875 0.625 CB 0.612 Z: 9 9.363 1.768 0.541 0.587 0.875 0.750 CB 1.277 Z: 17 13.742 1.705 0.885 0.484 0.938 0.875 CB 1.159 17 residues pruned to eliminate duplicates Z: 13 13.792 1.480 0.683 0.857 1.000 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 19 12.952 1.569 0.627 0.878 0.944 0.611 CB 0.919 19 residues pruned to eliminate duplicates Z: 7 4.239 1.441 0.014 0.590 1.000 0.500 CB 1.086 Z: 11 6.304 1.523 0.428 0.589 0.800 0.600 CB 1.052 11 residues pruned to eliminate duplicates 7 1.881 1.549 0.592 0.190 0.500 0.167 N 0.902 ? Z: 18 11.675 1.742 0.369 0.545 0.941 0.765 CB 1.207 18 residues pruned to eliminate duplicates Z: 21 16.987 1.641 0.685 0.887 0.950 0.450 CB 1.043 21 residues pruned to eliminate duplicates Z: 22 22.858 1.674 0.647 0.888 1.000 0.714 CB 1.303 22 residues pruned to eliminate duplicates Z: 14 10.947 1.512 0.761 0.776 0.846 0.615 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 3.814 1.557 0.500 0.367 0.600 0.400 N 1.404 13 residues pruned to eliminate duplicates Z: 13 7.303 1.729 0.316 0.461 0.750 0.500 CB 1.286 Z: 12 15.256 1.600 0.919 0.828 1.000 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 7 5.997 1.708 0.045 0.836 1.000 0.833 CB 1.026 5 residues pruned to eliminate duplicates Z: 15 5.655 1.533 0.140 0.413 0.857 0.357 N 1.105 9 residues pruned to eliminate duplicates Z: 8 11.024 1.718 0.657 0.837 0.857 0.857 CB 1.277 7 residues pruned to eliminate duplicates Z: 9 4.064 1.746 0.285 0.594 1.000 0.625 CB 0.585 9 residues pruned to eliminate duplicates Z: 19 10.552 1.686 0.655 0.414 0.833 0.500 CB 1.171 20 residues pruned to eliminate duplicates Z: 11 2.777 1.666 0.540 0.094 0.500 0.400 CB 1.152 Z: 18 10.223 1.644 0.630 0.437 0.824 0.529 CB 1.199 18 residues pruned to eliminate duplicates Z: 19 14.550 1.578 0.465 0.878 1.000 0.944 CB 1.076 19 residues pruned to eliminate duplicates Z: 17 11.833 1.762 0.490 0.595 0.938 0.625 CB 1.097 17 residues pruned to eliminate duplicates Z: 15 10.254 1.564 0.564 0.771 0.929 0.786 CB 0.949 15 residues pruned to eliminate duplicates Z: 13 10.168 1.469 0.650 0.849 0.917 0.583 CB 0.980 21 residues pruned to eliminate duplicates Z: 16 9.706 1.445 0.826 0.507 0.867 0.733 CB 1.088 16 residues pruned to eliminate duplicates Z: 7 5.963 1.351 0.728 0.490 1.000 0.833 N 1.053 Z: 12 9.144 1.641 1.012 0.606 0.909 0.818 CB 0.830 12 residues pruned to eliminate duplicates Z: 17 7.885 1.632 0.539 0.447 0.875 0.500 CB 0.947 17 residues pruned to eliminate duplicates Z: 48 27.789 1.737 0.857 0.623 0.915 0.660 CB 1.223 48 residues pruned to eliminate duplicates Z: 18 10.351 1.652 0.633 0.495 0.824 0.647 CB 1.135 18 residues pruned to eliminate duplicates Z: 21 15.150 1.607 0.602 0.811 0.950 0.550 CB 1.057 21 residues pruned to eliminate duplicates Z: 14 9.123 1.680 0.633 0.762 0.769 0.385 CB 0.950 14 residues pruned to eliminate duplicates Z: 10 7.454 1.597 0.443 0.666 0.889 0.556 CB 1.040 10 residues pruned to eliminate duplicates Z: 12 19.342 1.774 1.055 0.758 1.000 0.818 CB 1.271 12 residues pruned to eliminate duplicates Z: 8 5.636 1.600 0.146 0.824 0.857 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 3.649 1.357 0.276 0.612 0.800 0.400 CB 1.059 9 1.612 1.429 0.083 0.224 0.750 0.250 CB 0.678 ? Z: 13 12.597 1.758 0.445 0.693 1.000 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 14 9.489 1.507 0.822 0.776 0.846 0.538 CB 0.887 14 residues pruned to eliminate duplicates Z: 21 11.967 1.503 0.461 0.853 0.900 0.600 CB 1.001 21 residues pruned to eliminate duplicates Z: 6 2.012 1.429 0.081 0.457 0.600 0.600 N 1.015 6 0.852 1.337 0.242 0.291 0.600 0.400 CB 0.483 ? Z: 11 10.759 1.527 0.439 0.890 1.000 0.800 CB 1.114 11 residues pruned to eliminate duplicates Z: 20 11.512 1.667 0.549 0.580 0.789 0.474 CB 1.200 20 residues pruned to eliminate duplicates Z: 21 11.860 1.538 0.665 0.843 0.850 0.550 CB 0.907 21 residues pruned to eliminate duplicates Z: 22 17.882 1.633 0.767 0.822 0.952 0.524 CB 1.074 22 residues pruned to eliminate duplicates 6 1.982 1.386 0.469 0.294 0.600 0.400 CB 0.913 ? Z: 13 9.734 1.513 0.707 0.736 1.000 0.750 CB 0.880 Z: 6 2.868 1.262 0.539 0.413 0.800 0.400 CB 0.904 Z: 10 6.507 1.681 0.235 0.798 0.889 0.778 CB 0.906 Z: 9 10.436 1.576 0.609 0.894 1.000 0.875 CB 1.044 9 residues pruned to eliminate duplicates Z: 10 5.179 1.664 0.673 0.287 0.778 0.222 CB 1.013 Z: 7 4.998 1.548 0.093 0.804 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 12 16.239 1.626 1.198 0.693 0.909 0.909 N 1.264 12 residues pruned to eliminate duplicates Z: 11 23.595 1.854 1.119 0.800 1.000 0.900 CB 1.461 15 residues pruned to eliminate duplicates Z: 9 7.793 1.618 0.357 0.809 0.875 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 3.270 1.135 0.215 0.454 1.000 0.833 CA 1.015 Z: 8 3.422 1.332 0.536 0.319 0.714 0.429 CA 1.080 Z: 22 18.556 1.551 0.868 0.861 0.952 0.810 CB 1.079 21 residues pruned to eliminate duplicates Z: 25 12.661 1.621 0.567 0.614 0.958 0.667 CB 0.953 25 residues pruned to eliminate duplicates Z: 14 6.446 1.672 0.258 0.338 0.769 0.538 CB 1.318 14 residues pruned to eliminate duplicates Z: 10 12.926 1.743 0.859 0.781 0.889 0.889 CB 1.168 10 residues pruned to eliminate duplicates Z: 34 17.825 1.678 0.741 0.502 0.939 0.667 CB 1.129 34 residues pruned to eliminate duplicates Z: 11 8.285 1.554 0.691 0.810 0.900 0.800 CB 0.846 10 residues pruned to eliminate duplicates Z: 15 12.043 1.574 0.636 0.759 0.857 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 7 3.272 1.249 0.841 0.303 0.833 0.500 CB 0.869 Z: 11 7.315 1.567 0.909 0.466 0.800 0.500 CB 1.001 Z: 6 2.621 1.381 0.660 0.291 0.600 0.400 CB 1.078 Z: 8 4.139 1.499 0.437 0.768 0.714 0.286 CB 0.802 8 residues pruned to eliminate duplicates 8 1.599 1.487 0.207 0.170 0.571 0.286 CB 0.880 ? Z: 13 17.725 1.731 0.661 0.838 1.000 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 29 11.947 1.625 0.557 0.456 0.821 0.500 CB 1.137 29 residues pruned to eliminate duplicates Z: 6 2.080 1.393 0.386 0.300 0.600 0.400 N 1.004 Z: 7 4.382 1.355 0.356 0.463 1.000 0.667 CB 1.011 Z: 12 8.447 1.419 0.681 0.884 0.818 0.455 CB 0.943 12 residues pruned to eliminate duplicates Z: 12 9.103 1.584 0.568 0.501 0.818 0.727 CB 1.349 8 residues pruned to eliminate duplicates Z: 24 13.281 1.633 0.700 0.468 0.870 0.565 CB 1.185 24 residues pruned to eliminate duplicates Z: 14 7.729 1.815 0.504 0.446 0.846 0.615 CB 0.981 14 residues pruned to eliminate duplicates Z: 11 7.324 1.389 0.779 0.714 0.800 0.600 CB 0.965 Z: 10 10.229 1.603 0.569 0.903 1.000 0.667 CB 0.966 10 residues pruned to eliminate duplicates Z: 21 12.401 1.675 0.842 0.461 0.900 0.600 CB 1.040 19 residues pruned to eliminate duplicates Z: 8 4.121 1.335 0.077 0.661 0.857 0.571 CA 1.088 Z: 20 13.746 1.561 0.534 0.839 0.895 0.579 CB 1.099 41 residues pruned to eliminate duplicates Z: 14 11.101 1.460 0.767 0.792 1.000 0.615 CB 0.924 14 residues pruned to eliminate duplicates Z: 9 10.806 1.499 0.644 0.847 0.875 0.625 CA 1.316 9 residues pruned to eliminate duplicates Z: 7 5.157 1.375 0.821 0.744 0.667 0.667 O 1.014 8 residues pruned to eliminate duplicates Z: 11 9.773 1.409 0.773 0.732 0.900 0.400 CB 1.116 Z: 10 3.428 1.567 0.354 0.250 0.889 0.778 CB 0.807 Z: 9 7.594 1.603 0.486 0.878 1.000 0.875 CB 0.818 9 residues pruned to eliminate duplicates Z: 6 2.966 1.663 0.523 0.295 0.800 0.400 CB 0.824 Z: 7 7.923 1.487 0.870 0.796 1.000 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 7 2.762 1.302 0.092 0.451 0.833 0.667 CB 1.000 Z: 8 3.292 1.481 0.661 0.367 0.714 0.429 CB 0.818 8 residues pruned to eliminate duplicates Z: 20 14.231 1.637 0.616 0.582 0.947 0.632 CB 1.204 20 residues pruned to eliminate duplicates Z: 14 4.170 1.370 0.414 0.297 0.769 0.385 O 0.973 14 residues pruned to eliminate duplicates Z: 17 8.469 1.510 0.748 0.431 0.875 0.500 CB 0.984 16 residues pruned to eliminate duplicates Z: 8 10.489 1.658 0.845 0.614 0.857 0.857 CA 1.357 7 residues pruned to eliminate duplicates Z: 23 14.512 1.675 0.461 0.659 0.909 0.773 CB 1.200 23 residues pruned to eliminate duplicates Z: 17 10.889 1.539 0.584 0.522 0.938 0.500 CB 1.165 16 residues pruned to eliminate duplicates Z: 26 11.017 1.728 0.576 0.413 0.760 0.480 CB 1.166 26 residues pruned to eliminate duplicates Z: 14 9.949 1.526 0.730 0.836 0.769 0.385 CB 1.017 14 residues pruned to eliminate duplicates Z: 22 24.001 1.740 0.708 0.889 1.000 0.714 CB 1.269 22 residues pruned to eliminate duplicates Z: 23 11.701 1.610 0.714 0.464 0.864 0.636 CB 1.086 23 residues pruned to eliminate duplicates 6 1.698 1.447 -0.101 0.322 1.000 0.400 CB 0.710 ? Z: 6 2.077 1.304 0.372 0.295 0.600 0.400 CB 1.088 Z: 8 4.645 1.468 1.064 0.365 0.714 0.286 CB 0.938 8 residues pruned to eliminate duplicates Z: 21 16.118 1.564 0.822 0.882 0.900 0.550 CB 1.017 22 residues pruned to eliminate duplicates Z: 15 9.703 1.509 0.377 0.879 0.929 0.857 CB 0.975 28 residues pruned to eliminate duplicates Z: 9 3.694 1.561 0.529 0.307 0.625 0.500 CB 1.086 Z: 13 13.909 1.753 0.667 0.632 0.917 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 9.782 1.492 0.753 0.866 1.000 0.818 CB 0.826 12 residues pruned to eliminate duplicates Z: 10 3.830 1.505 0.728 0.744 0.889 0.444 CB 0.444 Z: 11 8.794 1.558 0.689 0.728 0.700 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 6 3.263 1.355 0.742 0.642 0.800 0.600 CB 0.676 Z: 36 19.987 1.662 0.577 0.626 0.943 0.800 CB 1.214 40 residues pruned to eliminate duplicates Z: 21 10.534 1.511 0.593 0.464 0.800 0.550 CB 1.269 21 residues pruned to eliminate duplicates Z: 11 4.431 1.421 1.081 0.246 0.600 0.400 CB 1.059 Z: 12 13.292 1.557 0.802 0.872 1.000 0.818 CB 1.041 12 residues pruned to eliminate duplicates Z: 10 12.092 1.524 1.102 0.872 1.000 0.222 CB 0.917 10 residues pruned to eliminate duplicates Z: 27 16.970 1.742 0.644 0.512 0.885 0.538 CB 1.298 27 residues pruned to eliminate duplicates Z: 20 7.718 1.697 0.162 0.372 0.947 0.579 CB 1.087 20 residues pruned to eliminate duplicates Z: 13 3.288 1.314 0.298 0.222 0.750 0.250 CB 1.028 Z: 7 7.351 1.647 1.027 0.408 0.833 0.333 CB 1.188 7 residues pruned to eliminate duplicates 8 1.960 1.228 0.543 0.357 0.714 0.429 CB 0.639 ? Z: 12 11.080 1.584 0.424 0.853 1.000 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 23 21.037 1.689 0.724 0.854 0.909 0.682 CB 1.251 23 residues pruned to eliminate duplicates Z: 11 6.724 1.519 0.857 0.423 0.800 0.400 CB 1.021 Z: 10 7.009 1.592 0.195 0.829 1.000 0.889 CB 0.924 Z: 14 10.290 1.746 0.566 0.399 0.846 0.308 CB 1.373 15 residues pruned to eliminate duplicates Z: 10 12.823 1.739 0.983 0.896 0.889 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 14 14.742 1.830 0.733 0.499 0.923 0.692 CB 1.397 13 residues pruned to eliminate duplicates Z: 13 7.024 1.392 0.677 0.478 0.833 0.583 CB 1.065 Z: 13 3.183 1.491 0.414 0.336 0.667 0.333 CB 0.783 Z: 7 2.179 1.462 -0.121 0.419 1.000 0.500 CB 0.753 7 residues pruned to eliminate duplicates Z: 30 12.394 1.641 0.498 0.464 0.828 0.379 CB 1.173 30 residues pruned to eliminate duplicates Z: 10 13.839 1.718 0.645 0.867 1.000 0.778 CB 1.194 10 residues pruned to eliminate duplicates Z: 9 9.577 1.494 0.524 0.897 1.000 0.750 CB 1.065 9 residues pruned to eliminate duplicates Z: 21 12.497 1.504 0.596 0.871 0.950 0.750 CB 0.894 21 residues pruned to eliminate duplicates 783 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 50 D: 24 E: 33 F: 35 G: 43 H: 12 I: 25 J: 12 K: 13 L: 12 M: 20 N: 9 O: 15 P: 31 Q: 22 R: 22 S: 11 T: 7 U: 42 V: 54 W: 72 X: 10 Y: 22 Z: 16 Z: 31 Z: 57 Z: 25 Z: 13 Z: 22 CC for partial structure against native data = 37.23 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2653 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 760 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 14.235 1.686 0.828 0.540 0.882 0.647 CB 1.221 B: 9 8.258 1.655 0.721 0.592 0.875 0.875 CB 1.073 C: 10 12.308 1.797 0.430 0.904 1.000 0.778 CB 1.137 D: 10 11.005 1.757 0.651 0.812 0.889 0.667 CB 1.084 E: 17 11.106 1.643 0.550 0.532 0.938 0.562 CB 1.127 17 residues pruned to eliminate duplicates F: 16 14.857 1.887 0.658 0.571 0.867 0.667 CB 1.321 G: 8 15.669 1.938 1.165 0.690 0.857 0.714 CB 1.384 H: 17 18.630 1.879 0.630 0.536 1.000 0.750 CB 1.468 I: 17 13.499 1.776 0.588 0.465 0.875 0.625 CB 1.418 17 residues pruned to eliminate duplicates J: 18 12.782 1.854 0.578 0.436 0.882 0.647 CB 1.283 18 residues pruned to eliminate duplicates K: 19 12.877 1.838 0.396 0.533 0.944 0.667 CB 1.213 L: 13 11.164 1.839 0.522 0.623 0.917 0.667 CB 1.118 13 residues pruned to eliminate duplicates M: 12 11.906 1.919 0.511 0.435 0.909 0.636 CB 1.457 N: 10 11.325 1.852 0.419 0.699 0.889 0.667 CB 1.348 O: 11 12.054 1.737 0.825 0.543 0.900 0.600 CB 1.281 P: 9 9.406 1.901 0.276 0.667 0.875 0.875 CB 1.342 9 residues pruned to eliminate duplicates Q: 14 20.266 1.876 0.856 0.901 1.000 0.692 CB 1.152 10 residues pruned to eliminate duplicates R: 11 11.141 1.552 0.846 0.589 0.800 0.500 N 1.412 S: 18 20.300 1.841 0.708 0.629 1.000 0.706 CB 1.388 16 residues pruned to eliminate duplicates T: 13 17.596 1.744 1.070 0.644 1.000 0.750 CB 1.230 U: 12 13.662 1.739 0.543 0.927 1.000 0.909 CB 1.075 10 residues pruned to eliminate duplicates V: 15 20.201 1.834 0.710 0.919 1.000 0.929 CB 1.214 14 residues pruned to eliminate duplicates W: 22 12.801 1.783 0.518 0.431 0.952 0.667 CB 1.164 X: 14 9.714 1.666 0.985 0.457 0.692 0.462 N 1.230 Y: 12 16.019 1.753 1.199 0.637 0.909 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 35 30.220 1.849 0.848 0.696 0.941 0.794 CB 1.347 22 residues pruned to eliminate duplicates Z: 12 15.652 1.800 0.971 0.594 1.000 0.909 CB 1.216 Z: 13 7.289 1.777 0.484 0.492 0.750 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 13 12.971 1.597 0.619 0.899 1.000 0.833 CB 1.035 13 residues pruned to eliminate duplicates Z: 13 14.470 1.818 0.514 0.896 1.000 0.833 CB 1.088 13 residues pruned to eliminate duplicates Z: 22 11.982 1.783 0.554 0.415 0.952 0.524 CB 1.083 22 residues pruned to eliminate duplicates Z: 11 9.992 1.862 0.781 0.482 0.800 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 12 13.599 1.728 0.716 0.657 1.000 1.000 CB 1.196 Z: 18 9.973 1.606 0.894 0.493 0.765 0.471 CB 1.046 11 residues pruned to eliminate duplicates Z: 15 12.633 1.777 0.781 0.458 0.857 0.500 N 1.299 Z: 21 14.556 1.735 0.633 0.579 0.900 0.800 CB 1.183 15 residues pruned to eliminate duplicates Z: 9 13.088 1.892 0.915 0.654 1.000 0.375 CB 1.107 9 residues pruned to eliminate duplicates Z: 9 6.826 1.791 0.449 0.398 0.750 0.375 CB 1.381 9 residues pruned to eliminate duplicates Z: 24 13.567 1.821 0.514 0.405 0.870 0.565 CB 1.303 Z: 26 15.113 1.790 0.636 0.524 0.880 0.600 CB 1.145 24 residues pruned to eliminate duplicates Z: 20 19.242 1.788 0.645 0.843 1.000 0.737 CB 1.117 Z: 12 12.111 1.863 0.499 0.713 1.000 0.818 CB 1.078 12 residues pruned to eliminate duplicates Z: 18 14.076 1.838 0.673 0.479 0.882 0.765 CB 1.284 18 residues pruned to eliminate duplicates Z: 6 4.562 1.659 0.548 0.525 0.800 0.600 CB 0.969 Z: 16 21.465 1.819 0.908 0.875 0.933 0.800 CB 1.244 16 residues pruned to eliminate duplicates Z: 9 4.526 1.709 0.635 0.316 0.750 0.375 CB 0.936 Z: 16 12.874 1.852 0.641 0.472 0.933 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 34 30.253 1.839 0.892 0.692 0.970 0.727 CB 1.309 34 residues pruned to eliminate duplicates Z: 9 8.259 1.789 0.322 0.608 0.875 0.875 CB 1.274 Z: 13 10.462 1.796 0.532 0.595 0.833 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 6 5.231 1.640 0.441 0.514 0.800 0.600 CB 1.220 Z: 7 6.803 1.659 0.399 0.505 0.833 0.500 N 1.429 Z: 14 15.271 1.726 0.696 0.605 1.000 0.769 CB 1.309 12 residues pruned to eliminate duplicates Z: 10 11.039 1.673 0.597 0.579 0.889 0.778 CB 1.435 12 residues pruned to eliminate duplicates Z: 14 20.696 1.929 0.759 0.882 1.000 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 21 12.691 1.697 0.521 0.509 0.850 0.600 CB 1.282 15 residues pruned to eliminate duplicates Z: 10 19.077 1.817 0.997 0.722 1.000 0.778 CB 1.435 13 residues pruned to eliminate duplicates Z: 8 16.651 1.883 1.068 0.732 0.857 0.857 CB 1.531 Z: 15 11.500 1.663 0.734 0.536 0.929 0.714 CB 1.107 15 residues pruned to eliminate duplicates Z: 10 10.050 1.728 0.782 0.552 0.778 0.556 CB 1.330 Z: 13 10.365 1.726 0.629 0.462 0.917 0.417 CB 1.206 Z: 10 12.647 1.791 0.481 0.718 1.000 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 27 13.848 1.788 0.496 0.515 0.846 0.577 CB 1.183 33 residues pruned to eliminate duplicates Z: 25 15.250 1.767 0.698 0.474 0.875 0.458 CB 1.218 25 residues pruned to eliminate duplicates Z: 8 10.117 1.655 0.747 0.573 0.857 0.714 CB 1.438 Z: 15 13.954 1.869 0.697 0.551 0.929 0.571 CB 1.205 Z: 22 19.909 1.711 0.735 0.891 0.905 0.762 CB 1.163 Z: 21 11.599 1.780 0.427 0.510 0.950 0.700 CB 1.064 21 residues pruned to eliminate duplicates Z: 12 11.285 1.746 0.323 0.883 1.000 0.818 CB 1.065 10 residues pruned to eliminate duplicates Z: 15 9.935 1.627 0.497 0.504 0.857 0.643 CB 1.267 6 residues pruned to eliminate duplicates Z: 12 8.028 1.729 0.344 0.462 0.818 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 10 18.626 1.828 1.182 0.718 0.889 0.889 N 1.438 14 residues pruned to eliminate duplicates Z: 9 4.333 1.528 0.239 0.274 0.875 0.250 CB 1.195 9 residues pruned to eliminate duplicates Z: 20 13.060 1.745 0.474 0.617 0.947 0.842 CB 1.101 2 residues pruned to eliminate duplicates Z: 13 14.004 1.688 0.735 0.877 1.000 0.750 CB 1.003 Z: 10 9.487 1.851 0.851 0.517 0.889 0.556 CB 1.021 9 residues pruned to eliminate duplicates Z: 13 16.123 1.765 1.000 0.649 0.917 0.750 CB 1.251 13 residues pruned to eliminate duplicates Z: 13 14.480 1.887 0.833 0.503 0.917 0.500 CB 1.314 Z: 14 7.101 1.577 0.592 0.545 0.769 0.385 CB 0.976 Z: 9 9.839 1.744 0.682 0.755 0.875 0.750 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 10.987 1.774 0.638 0.578 0.889 0.667 N 1.315 Z: 7 3.883 1.492 0.704 0.227 0.833 0.500 N 1.029 Z: 12 15.024 1.766 0.948 0.902 1.000 0.818 CB 0.939 13 residues pruned to eliminate duplicates Z: 21 16.869 1.673 0.562 0.825 0.950 0.800 CB 1.147 20 residues pruned to eliminate duplicates Z: 32 14.600 1.693 0.652 0.514 0.774 0.452 CB 1.195 30 residues pruned to eliminate duplicates Z: 10 7.152 1.654 0.339 0.461 0.889 0.556 CB 1.260 Z: 23 18.363 1.660 0.656 0.901 1.000 0.864 CB 1.016 23 residues pruned to eliminate duplicates Z: 8 7.512 1.671 0.598 0.684 0.857 0.714 CB 1.048 Z: 6 8.942 1.741 0.403 0.656 1.000 1.000 CB 1.417 Z: 7 3.845 1.700 0.276 0.361 0.667 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 14 12.097 1.722 0.633 0.785 0.846 0.769 CB 1.097 Z: 13 7.272 1.547 0.241 0.462 1.000 0.667 CB 1.136 Z: 7 8.121 1.691 0.541 0.655 0.833 0.667 CB 1.322 Z: 6 5.374 1.037 1.521 0.784 1.000 0.600 N 0.716 Z: 8 2.607 1.605 0.055 0.232 0.714 0.286 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 3.250 1.673 0.301 0.419 0.800 0.400 CB 0.908 Z: 20 17.763 1.718 0.441 0.876 1.000 0.895 CB 1.196 34 residues pruned to eliminate duplicates Z: 12 13.380 1.936 0.577 0.681 0.909 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 19 9.829 1.538 0.426 0.840 0.944 0.778 CB 0.835 Z: 9 10.858 1.757 0.790 0.628 0.875 0.625 N 1.237 9 residues pruned to eliminate duplicates Z: 10 6.653 1.694 0.739 0.514 0.667 0.556 CB 1.114 Z: 19 13.256 1.771 0.628 0.613 0.944 0.778 CB 1.032 7 residues pruned to eliminate duplicates Z: 15 19.155 1.755 0.704 0.814 1.000 0.929 CB 1.303 15 residues pruned to eliminate duplicates 6 1.433 1.454 0.466 0.468 0.600 0.600 N 0.518 ? Z: 14 8.656 1.716 0.652 0.362 0.923 0.462 CB 1.064 Z: 11 12.530 1.659 0.486 0.860 0.900 0.600 CB 1.313 Z: 8 9.157 1.722 0.456 0.886 1.000 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 12 6.813 1.505 0.441 0.713 0.818 0.455 CB 0.955 Z: 20 11.514 1.606 0.432 0.811 0.895 0.632 CB 0.979 12 residues pruned to eliminate duplicates Z: 6 2.861 1.492 0.093 0.491 0.800 0.600 CB 0.989 Z: 10 11.769 1.847 1.018 0.627 0.778 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 25 9.759 1.643 0.317 0.555 0.833 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 11 13.802 1.683 0.565 0.846 1.000 0.800 CB 1.230 Z: 10 4.965 1.724 0.537 0.266 0.778 0.667 CB 1.048 8 residues pruned to eliminate duplicates Z: 16 13.479 1.851 0.579 0.529 0.933 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 30 13.285 1.668 0.447 0.433 0.862 0.621 CB 1.271 Z: 21 14.315 1.781 0.698 0.483 0.950 0.550 CB 1.132 21 residues pruned to eliminate duplicates Z: 27 17.167 1.705 0.660 0.522 0.962 0.654 CB 1.210 24 residues pruned to eliminate duplicates Z: 23 10.024 1.687 0.346 0.465 0.818 0.455 CB 1.192 21 residues pruned to eliminate duplicates Z: 11 8.421 1.703 0.701 0.510 0.900 0.600 CB 1.011 11 residues pruned to eliminate duplicates Z: 11 12.646 1.705 0.984 0.803 0.900 0.600 CB 1.008 11 residues pruned to eliminate duplicates Z: 11 7.186 1.538 0.542 0.555 0.800 0.700 N 1.134 11 residues pruned to eliminate duplicates Z: 22 15.643 1.697 0.398 0.672 0.952 0.762 CB 1.289 22 residues pruned to eliminate duplicates Z: 9 11.153 1.802 0.819 0.753 0.875 0.625 CB 1.097 8 residues pruned to eliminate duplicates Z: 14 17.098 1.754 0.992 0.598 0.846 0.692 CB 1.460 16 residues pruned to eliminate duplicates Z: 9 13.525 1.665 0.672 0.871 1.000 1.000 CB 1.253 9 residues pruned to eliminate duplicates Z: 14 17.811 1.858 0.864 0.637 0.923 0.692 CB 1.360 14 residues pruned to eliminate duplicates Z: 23 7.680 1.650 0.243 0.419 0.818 0.591 CB 1.062 2 residues pruned to eliminate duplicates Z: 6 4.846 1.781 0.024 0.784 1.000 1.000 CB 0.926 Z: 16 4.991 1.591 0.183 0.407 0.867 0.600 CB 0.871 16 residues pruned to eliminate duplicates Z: 15 9.112 1.436 0.531 0.889 1.000 0.857 CB 0.797 Z: 11 9.953 1.666 0.347 0.856 0.900 0.600 CB 1.149 7 residues pruned to eliminate duplicates Z: 9 11.296 1.812 0.734 0.865 0.875 0.875 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 4.838 1.775 0.093 0.695 0.800 0.600 CB 1.166 Z: 6 4.034 1.405 0.191 0.748 1.000 0.800 CB 0.864 Z: 9 2.341 1.565 0.120 0.184 0.625 0.375 CB 1.104 Z: 14 8.666 1.855 0.291 0.466 0.846 0.538 CB 1.227 14 residues pruned to eliminate duplicates Z: 11 8.933 1.654 0.870 0.523 0.800 0.500 CB 1.116 14 residues pruned to eliminate duplicates Z: 9 6.183 1.622 0.281 0.840 1.000 0.875 CB 0.785 Z: 11 12.139 1.623 0.855 0.873 0.900 0.700 CB 1.033 Z: 19 12.386 1.864 0.440 0.556 0.944 0.778 CB 1.090 19 residues pruned to eliminate duplicates Z: 10 9.313 1.651 0.646 0.811 0.778 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 8.521 1.829 0.564 0.392 0.857 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 19 9.214 1.723 0.184 0.509 0.944 0.722 CB 1.117 19 residues pruned to eliminate duplicates Z: 11 6.993 1.706 0.377 0.451 0.900 0.700 CB 1.100 Z: 15 15.510 1.724 0.718 0.783 0.857 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 13 19.867 1.911 1.053 0.555 0.917 0.750 CB 1.511 19 residues pruned to eliminate duplicates Z: 10 12.519 1.680 0.549 0.871 1.000 0.667 CB 1.170 11 residues pruned to eliminate duplicates Z: 18 12.492 1.646 0.728 0.846 0.941 0.529 CB 0.840 18 residues pruned to eliminate duplicates Z: 12 11.415 1.835 0.413 0.661 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 21 20.338 1.791 0.537 0.889 1.000 0.600 CB 1.190 21 residues pruned to eliminate duplicates Z: 8 9.806 1.739 0.834 0.580 1.000 0.857 CB 1.076 9 residues pruned to eliminate duplicates Z: 31 12.856 1.726 0.395 0.513 0.900 0.500 CB 1.069 31 residues pruned to eliminate duplicates Z: 16 11.729 1.801 0.547 0.559 0.867 0.867 CB 1.185 16 residues pruned to eliminate duplicates Z: 11 15.584 1.635 0.622 0.877 1.000 0.800 CB 1.350 11 residues pruned to eliminate duplicates Z: 13 10.579 1.725 0.379 0.777 0.917 0.833 CB 1.097 13 residues pruned to eliminate duplicates 6 1.538 1.446 0.129 0.406 0.600 0.400 CB 0.774 ? 6 0.565 1.656 0.558 0.874 1.000 1.000 CB 0.071 ? Z: 6 3.044 1.297 0.214 0.651 0.800 0.600 C 0.939 Z: 10 4.145 1.641 0.220 0.347 0.667 0.444 N 1.222 11 residues pruned to eliminate duplicates Z: 8 4.887 1.753 0.468 0.906 1.000 1.000 CB 0.510 8 residues pruned to eliminate duplicates Z: 20 8.956 1.793 0.566 0.399 0.842 0.421 CB 0.966 Z: 24 12.690 1.775 0.456 0.501 0.913 0.652 CB 1.121 24 residues pruned to eliminate duplicates Z: 21 24.247 1.795 0.803 0.834 1.000 0.550 CB 1.256 22 residues pruned to eliminate duplicates Z: 13 11.905 1.914 0.562 0.484 0.917 0.833 CB 1.274 13 residues pruned to eliminate duplicates Z: 10 6.875 1.637 0.465 0.872 1.000 0.556 CB 0.696 9 residues pruned to eliminate duplicates Z: 25 10.829 1.680 0.567 0.446 0.917 0.583 CB 0.968 25 residues pruned to eliminate duplicates Z: 10 12.349 1.698 0.597 0.868 1.000 0.778 CB 1.109 3 residues pruned to eliminate duplicates Z: 6 5.001 1.658 0.706 0.564 1.000 0.600 CB 0.743 Z: 10 11.095 1.770 0.708 0.601 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 15.318 1.793 0.397 0.908 1.000 0.889 CB 1.447 9 residues pruned to eliminate duplicates Z: 7 4.248 1.359 0.631 0.615 0.833 0.667 CB 0.842 Z: 11 7.935 1.767 0.483 0.281 0.900 0.400 CB 1.363 11 residues pruned to eliminate duplicates Z: 18 18.768 1.695 0.718 0.901 1.000 0.706 CB 1.116 18 residues pruned to eliminate duplicates Z: 16 9.208 1.696 0.534 0.498 0.800 0.600 CB 1.144 16 residues pruned to eliminate duplicates Z: 10 11.511 1.779 0.700 0.823 0.889 0.444 CB 1.079 10 residues pruned to eliminate duplicates Z: 20 19.296 1.761 0.586 0.876 1.000 0.895 CB 1.152 20 residues pruned to eliminate duplicates Z: 14 11.414 1.633 0.579 0.846 1.000 0.846 CB 0.912 12 residues pruned to eliminate duplicates Z: 6 2.502 1.617 0.450 0.562 0.600 0.600 CB 0.750 Z: 7 3.166 1.254 0.872 0.395 0.833 0.500 N 0.738 Z: 9 7.241 1.838 0.424 0.635 0.875 0.750 CB 0.984 Z: 16 20.756 1.918 0.642 0.623 1.000 0.733 CB 1.514 16 residues pruned to eliminate duplicates Z: 15 11.458 1.746 0.924 0.489 0.714 0.429 CB 1.290 13 residues pruned to eliminate duplicates Z: 24 12.118 1.630 0.605 0.484 0.870 0.565 CB 1.129 24 residues pruned to eliminate duplicates Z: 19 11.563 1.701 0.934 0.314 0.722 0.500 CB 1.410 Z: 12 9.855 1.807 0.433 0.474 0.909 0.545 CB 1.295 12 residues pruned to eliminate duplicates Z: 15 12.686 1.612 1.017 0.424 0.857 0.643 CB 1.316 11 residues pruned to eliminate duplicates Z: 12 5.159 1.673 0.368 0.294 0.818 0.273 N 1.046 12 residues pruned to eliminate duplicates Z: 8 4.871 1.688 0.006 0.521 1.000 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 6 10.505 1.766 0.550 0.651 1.000 0.800 CA 1.491 Z: 12 15.697 1.770 0.735 0.925 1.000 1.000 CB 1.081 13 residues pruned to eliminate duplicates Z: 13 10.924 1.718 0.491 0.525 0.833 0.250 O 1.441 Z: 18 11.010 1.738 0.548 0.414 0.882 0.353 CB 1.230 18 residues pruned to eliminate duplicates Z: 16 7.951 1.731 0.473 0.325 0.733 0.467 N 1.330 11 residues pruned to eliminate duplicates Z: 11 15.774 1.780 0.521 0.905 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 12.613 1.784 0.836 0.616 1.000 1.000 CB 1.091 11 residues pruned to eliminate duplicates Z: 11 11.389 1.691 0.714 0.665 0.900 0.700 CB 1.185 Z: 23 13.511 1.664 0.544 0.581 0.955 0.773 CB 1.087 25 residues pruned to eliminate duplicates Z: 7 4.294 1.294 0.339 0.707 0.833 0.500 CB 1.005 Z: 12 10.887 1.496 0.433 0.875 0.909 0.818 CB 1.225 9 residues pruned to eliminate duplicates Z: 24 20.101 1.844 0.612 0.609 0.957 0.652 CB 1.329 24 residues pruned to eliminate duplicates Z: 7 8.892 1.693 0.685 0.787 1.000 0.667 CB 0.989 8 residues pruned to eliminate duplicates Z: 18 7.130 1.833 0.695 0.412 0.824 0.588 CB 0.741 10 residues pruned to eliminate duplicates Z: 16 9.085 1.788 0.303 0.381 0.933 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 9 3.847 1.675 0.320 0.357 0.875 0.500 CB 0.821 Z: 9 11.888 1.714 0.770 0.873 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 12 15.090 1.698 0.988 0.889 1.000 0.636 CB 0.971 11 residues pruned to eliminate duplicates Z: 7 6.638 1.583 0.296 0.770 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 4.596 1.601 0.673 0.517 0.600 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 14 10.127 1.435 0.563 0.897 0.923 0.846 CB 0.971 15 residues pruned to eliminate duplicates Z: 18 16.725 1.740 0.360 0.930 1.000 0.941 CB 1.199 18 residues pruned to eliminate duplicates Z: 10 9.369 1.670 0.313 0.901 1.000 1.000 CB 1.016 10 residues pruned to eliminate duplicates Z: 11 3.380 1.475 0.643 0.223 0.600 0.300 N 1.016 Z: 6 3.476 1.664 0.710 0.855 1.000 0.800 CB 0.403 Z: 21 14.724 1.571 0.569 0.835 0.950 0.600 CB 1.053 20 residues pruned to eliminate duplicates Z: 13 8.454 1.641 0.502 0.807 0.833 0.750 CB 0.909 11 residues pruned to eliminate duplicates 8 1.971 1.642 0.204 0.224 0.571 0.429 CB 0.911 ? Z: 12 13.937 1.749 0.873 0.676 0.909 0.818 CB 1.200 15 residues pruned to eliminate duplicates Z: 8 3.027 1.573 0.211 0.379 0.714 0.286 CB 0.957 Z: 11 12.047 1.565 0.920 0.905 0.900 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 10 10.038 1.654 0.850 0.589 0.778 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 13.382 1.691 0.831 0.735 0.875 0.750 CB 1.413 Z: 17 19.904 1.824 0.889 0.634 0.938 0.812 CB 1.359 17 residues pruned to eliminate duplicates Z: 10 3.789 1.722 -0.223 0.637 1.000 0.667 CB 0.830 Z: 16 13.552 1.717 0.646 0.536 1.000 0.600 CB 1.195 16 residues pruned to eliminate duplicates Z: 14 10.389 1.463 0.325 0.861 1.000 0.769 O 1.092 14 residues pruned to eliminate duplicates Z: 20 15.722 1.633 0.736 0.662 0.947 0.421 CB 1.156 18 residues pruned to eliminate duplicates Z: 22 12.558 1.671 0.435 0.544 0.905 0.619 CB 1.210 22 residues pruned to eliminate duplicates Z: 37 18.236 1.727 0.684 0.536 0.944 0.611 CB 1.068 29 residues pruned to eliminate duplicates Z: 14 21.754 1.902 0.784 0.878 1.000 0.846 CB 1.291 14 residues pruned to eliminate duplicates Z: 20 12.595 1.652 0.455 0.563 1.000 0.684 CB 1.131 17 residues pruned to eliminate duplicates Z: 9 11.083 1.872 0.876 0.779 0.875 0.875 CB 0.997 Z: 15 13.600 1.746 0.463 0.820 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates Z: 11 5.943 1.547 0.297 0.363 0.900 0.400 N 1.206 10 residues pruned to eliminate duplicates Z: 12 14.728 1.776 0.705 0.939 1.000 0.909 CB 1.019 12 residues pruned to eliminate duplicates Z: 6 5.982 1.751 0.945 0.579 0.800 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 17 4.862 1.650 0.081 0.339 0.812 0.312 CB 1.001 14 residues pruned to eliminate duplicates Z: 9 11.846 1.826 0.890 0.612 0.750 0.500 CB 1.455 11 residues pruned to eliminate duplicates Z: 9 5.803 1.552 0.735 0.475 1.000 0.625 CB 0.782 9 residues pruned to eliminate duplicates Z: 10 3.752 1.695 0.604 0.324 0.667 0.444 CB 0.837 Z: 9 11.746 1.674 0.641 0.859 0.875 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 7 6.054 1.684 0.150 0.544 1.000 0.500 N 1.221 5 residues pruned to eliminate duplicates Z: 20 14.398 1.653 0.675 0.795 0.895 0.632 CB 1.030 20 residues pruned to eliminate duplicates Z: 13 11.296 1.691 0.946 0.491 0.833 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 3.245 1.448 0.435 0.329 0.571 0.429 CA 1.246 Z: 7 3.214 1.551 0.375 0.510 0.667 0.667 N 0.914 Z: 22 10.830 1.690 0.525 0.421 0.857 0.381 CB 1.162 19 residues pruned to eliminate duplicates Z: 21 20.148 1.764 0.545 0.857 0.950 0.700 CB 1.282 21 residues pruned to eliminate duplicates Z: 10 7.728 1.771 0.631 0.516 0.889 0.667 CB 0.988 Z: 10 6.019 1.745 0.575 0.469 1.000 0.333 CB 0.753 10 residues pruned to eliminate duplicates Z: 13 10.956 1.798 0.624 0.467 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 21 20.260 1.752 0.800 0.865 0.950 0.650 CB 1.108 21 residues pruned to eliminate duplicates Z: 13 6.062 1.656 0.923 0.265 0.750 0.333 CB 0.958 11 residues pruned to eliminate duplicates Z: 11 3.519 1.303 0.356 0.365 0.900 0.500 CB 0.809 Z: 11 6.630 1.552 0.514 0.675 0.800 0.700 CB 0.949 11 residues pruned to eliminate duplicates Z: 6 3.511 1.610 0.403 0.236 0.800 0.800 CB 1.181 Z: 30 15.438 1.745 0.506 0.545 0.862 0.552 CB 1.210 30 residues pruned to eliminate duplicates Z: 23 11.713 1.667 0.382 0.548 0.955 0.727 CB 1.084 23 residues pruned to eliminate duplicates Z: 7 2.616 1.444 0.453 0.284 0.667 0.500 N 0.973 Z: 12 8.445 1.671 0.697 0.430 0.818 0.455 N 1.181 15 residues pruned to eliminate duplicates Z: 9 13.930 1.742 0.514 0.847 1.000 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 4.190 1.483 0.702 0.181 0.875 0.250 N 0.985 Z: 11 9.417 1.614 0.380 0.892 1.000 1.000 CB 0.961 11 residues pruned to eliminate duplicates Z: 10 9.474 1.603 0.445 0.830 0.889 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 22 15.134 1.748 0.510 0.611 1.000 0.571 CB 1.126 31 residues pruned to eliminate duplicates Z: 22 19.216 1.744 0.559 0.864 0.952 0.810 CB 1.187 22 residues pruned to eliminate duplicates Z: 11 12.156 1.679 0.615 0.861 1.000 0.800 CB 1.041 11 residues pruned to eliminate duplicates Z: 13 15.711 1.823 1.196 0.681 0.833 0.750 CB 1.152 16 residues pruned to eliminate duplicates Z: 23 17.538 1.790 0.847 0.515 0.909 0.591 CB 1.226 11 residues pruned to eliminate duplicates Z: 7 7.217 1.578 0.594 0.779 0.833 0.833 CB 1.100 8 residues pruned to eliminate duplicates Z: 9 6.691 1.449 0.764 0.571 0.750 0.625 CB 1.153 Z: 8 6.730 1.586 0.315 0.647 1.000 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 20 9.888 1.471 0.331 0.827 0.895 0.737 CB 0.976 6 residues pruned to eliminate duplicates Z: 11 16.690 1.712 0.484 0.899 1.000 0.900 CB 1.485 11 residues pruned to eliminate duplicates Z: 8 3.751 1.561 0.418 0.509 0.857 0.857 CB 0.741 Z: 9 4.080 1.413 0.430 0.478 0.750 0.375 CB 0.973 9 residues pruned to eliminate duplicates Z: 12 10.276 1.572 0.392 0.770 1.000 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 22 22.495 1.782 0.672 0.895 0.952 0.810 CB 1.240 22 residues pruned to eliminate duplicates Z: 22 8.689 1.692 0.088 0.634 0.952 0.667 CB 0.954 22 residues pruned to eliminate duplicates Z: 31 18.857 1.757 0.689 0.555 0.933 0.700 CB 1.179 29 residues pruned to eliminate duplicates Z: 9 2.984 1.571 0.273 0.259 0.750 0.375 CB 0.927 3 residues pruned to eliminate duplicates Z: 29 15.641 1.658 0.650 0.526 0.893 0.679 CB 1.180 29 residues pruned to eliminate duplicates Z: 10 3.969 1.556 0.529 0.210 0.667 0.444 N 1.175 Z: 6 8.287 1.652 0.518 0.579 1.000 0.800 N 1.370 Z: 10 15.815 1.643 1.213 0.685 0.889 0.889 CB 1.377 10 residues pruned to eliminate duplicates Z: 13 5.801 1.445 0.351 0.880 0.833 0.833 CB 0.746 13 residues pruned to eliminate duplicates Z: 18 11.963 1.628 0.793 0.905 0.824 0.235 CB 0.859 18 residues pruned to eliminate duplicates Z: 22 22.277 1.730 0.959 0.848 0.952 0.571 CB 1.117 22 residues pruned to eliminate duplicates Z: 8 3.797 1.729 0.099 0.468 0.857 0.571 CB 0.910 Z: 21 19.772 1.610 0.723 0.853 1.000 0.750 CB 1.177 21 residues pruned to eliminate duplicates Z: 19 16.406 1.798 0.575 0.571 0.944 0.667 CB 1.350 20 residues pruned to eliminate duplicates Z: 6 2.117 1.109 0.703 0.616 0.600 0.600 N 0.749 Z: 17 13.219 1.833 0.758 0.399 0.938 0.812 CB 1.216 17 residues pruned to eliminate duplicates Z: 17 8.639 1.772 0.583 0.394 0.875 0.625 CB 0.983 17 residues pruned to eliminate duplicates Z: 7 4.325 1.654 0.449 0.363 0.833 0.500 CB 1.024 Z: 16 7.754 1.702 0.737 0.359 0.867 0.667 CB 0.909 14 residues pruned to eliminate duplicates Z: 35 19.697 1.760 0.629 0.644 0.941 0.676 CB 1.093 35 residues pruned to eliminate duplicates Z: 12 19.370 1.836 0.886 0.740 1.000 0.818 CB 1.361 13 residues pruned to eliminate duplicates Z: 6 5.275 1.550 0.025 0.795 1.000 0.400 CB 1.146 Z: 11 13.920 1.654 0.836 0.697 1.000 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 8.810 1.754 0.509 0.616 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 3.188 1.352 0.303 0.529 0.800 0.600 CB 0.983 Z: 24 12.152 1.773 0.615 0.428 0.870 0.435 CB 1.097 24 residues pruned to eliminate duplicates Z: 8 3.283 1.478 0.137 0.556 0.857 0.429 CB 0.815 Z: 6 9.111 1.640 0.448 0.687 1.000 0.600 N 1.445 Z: 6 7.561 1.853 0.763 0.667 1.000 0.800 CB 0.887 Z: 25 20.358 1.656 0.737 0.797 0.958 0.583 CB 1.162 25 residues pruned to eliminate duplicates Z: 16 5.051 1.555 0.240 0.483 0.800 0.533 CB 0.860 6 residues pruned to eliminate duplicates Z: 10 3.833 1.309 0.305 0.648 0.667 0.556 CB 0.977 Z: 8 3.646 1.436 0.495 0.437 0.571 0.429 N 1.199 Z: 20 10.491 1.720 0.520 0.522 0.789 0.579 CB 1.141 20 residues pruned to eliminate duplicates Z: 7 8.850 2.007 0.189 0.734 1.000 0.667 CB 1.228 6 1.746 1.356 0.480 0.299 0.800 0.600 CB 0.609 ? Z: 13 6.304 1.526 0.427 0.518 0.833 0.500 CB 0.985 13 residues pruned to eliminate duplicates Z: 7 2.811 1.253 0.549 0.426 0.833 0.333 CB 0.766 Z: 7 3.109 1.592 0.530 0.319 0.667 0.500 CB 0.954 Z: 35 16.345 1.767 0.531 0.582 0.824 0.559 CB 1.163 26 residues pruned to eliminate duplicates 7 1.070 1.439 0.485 0.246 0.333 0.333 CB 0.822 ? Z: 10 4.157 1.364 0.724 0.258 0.778 0.444 CB 1.000 11 residues pruned to eliminate duplicates 7 1.665 1.313 0.432 0.335 0.833 0.500 CB 0.519 ? Z: 7 2.865 1.434 0.593 0.372 0.833 0.333 C 0.705 Z: 11 10.054 1.610 0.590 0.884 0.900 0.500 CB 0.996 11 residues pruned to eliminate duplicates Z: 9 4.944 1.688 0.560 0.866 1.000 0.875 CB 0.486 Z: 9 4.273 1.537 0.763 0.239 0.625 0.500 O 1.207 5 residues pruned to eliminate duplicates 6 1.812 1.458 -0.027 0.289 0.600 0.600 N 1.206 ? Z: 12 10.827 1.757 0.868 0.854 0.909 0.455 CB 0.808 12 residues pruned to eliminate duplicates Z: 7 5.315 1.578 0.587 0.704 0.833 0.667 CB 0.863 7 residues pruned to eliminate duplicates Z: 22 16.644 1.684 0.519 0.860 0.952 0.762 CB 1.096 22 residues pruned to eliminate duplicates Z: 13 12.968 1.648 0.757 0.776 0.833 0.667 N 1.216 13 residues pruned to eliminate duplicates Z: 18 8.059 1.572 0.535 0.390 0.824 0.588 N 1.105 18 residues pruned to eliminate duplicates Z: 6 4.615 1.472 1.063 0.451 0.600 0.600 CB 1.191 Z: 6 3.537 1.720 0.281 0.458 1.000 0.800 CB 0.749 6 residues pruned to eliminate duplicates Z: 6 2.244 1.266 0.145 0.523 1.000 0.600 CB 0.677 6 residues pruned to eliminate duplicates Z: 16 12.564 1.856 0.625 0.370 0.933 0.600 CB 1.325 16 residues pruned to eliminate duplicates Z: 7 10.576 1.737 0.471 0.747 1.000 0.833 CB 1.355 6 residues pruned to eliminate duplicates Z: 13 12.160 1.646 0.877 0.574 0.833 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 19 12.173 1.744 0.471 0.608 0.944 0.833 CB 1.068 19 residues pruned to eliminate duplicates Z: 6 2.223 1.388 0.341 0.377 0.800 0.600 CB 0.761 Z: 15 8.410 1.624 0.789 0.554 0.714 0.714 CB 1.028 11 residues pruned to eliminate duplicates Z: 6 2.020 1.340 0.349 0.288 0.800 0.600 CB 0.792 Z: 14 3.468 1.589 0.096 0.320 0.692 0.538 CB 0.973 Z: 9 4.233 1.383 0.436 0.217 0.875 0.500 CB 1.202 6 residues pruned to eliminate duplicates Z: 13 11.317 1.759 0.678 0.506 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 11 13.364 1.696 0.557 0.626 1.000 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 10 10.637 1.793 0.948 0.745 0.889 0.889 CB 0.917 10 residues pruned to eliminate duplicates Z: 9 5.564 1.741 0.612 0.618 0.875 0.625 CB 0.717 Z: 22 14.211 1.726 0.527 0.565 0.905 0.619 CB 1.222 22 residues pruned to eliminate duplicates Z: 22 14.115 1.704 0.814 0.486 0.857 0.524 CB 1.179 22 residues pruned to eliminate duplicates Z: 10 10.188 1.600 0.582 0.847 1.000 0.778 CB 0.996 10 residues pruned to eliminate duplicates Z: 11 10.713 1.541 0.567 0.912 1.000 1.000 CB 0.994 10 residues pruned to eliminate duplicates Z: 7 3.940 1.533 0.490 0.256 0.833 0.333 CB 1.117 Z: 11 2.865 1.754 -0.077 0.272 0.600 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 11 7.262 1.782 0.477 0.339 0.800 0.600 CB 1.300 11 residues pruned to eliminate duplicates Z: 8 3.595 1.652 0.506 0.332 0.571 0.429 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 5.532 1.662 0.323 0.323 0.778 0.333 N 1.310 10 residues pruned to eliminate duplicates Z: 7 5.920 1.574 0.683 0.724 0.833 0.833 CB 0.894 Z: 6 2.597 1.316 0.822 0.409 0.600 0.400 CA 0.888 5 residues pruned to eliminate duplicates Z: 23 16.851 1.732 0.554 0.780 0.955 0.682 CB 1.093 23 residues pruned to eliminate duplicates Z: 7 2.729 1.635 0.750 0.255 0.667 0.333 CB 0.773 Z: 21 16.117 1.601 0.553 0.863 0.950 0.600 CB 1.120 21 residues pruned to eliminate duplicates Z: 18 8.798 1.758 0.820 0.358 0.765 0.471 CB 1.016 20 residues pruned to eliminate duplicates Z: 7 3.157 1.533 0.061 0.291 0.833 0.500 CB 1.202 Z: 9 2.923 1.530 0.244 0.325 0.875 0.250 CB 0.753 Z: 20 16.511 1.609 0.764 0.881 0.947 0.895 CB 1.021 20 residues pruned to eliminate duplicates Z: 17 12.040 1.769 0.457 0.543 0.938 0.812 CB 1.194 17 residues pruned to eliminate duplicates Z: 9 3.854 1.436 0.779 0.365 0.625 0.375 CB 0.987 Z: 8 3.219 1.783 -0.179 0.335 0.857 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 24 13.717 1.709 0.522 0.568 0.826 0.522 CB 1.247 39 residues pruned to eliminate duplicates Z: 9 8.587 1.632 0.329 0.843 0.875 0.750 CB 1.192 9 residues pruned to eliminate duplicates Z: 13 9.962 1.811 0.251 0.492 1.000 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 19 12.022 1.598 0.614 0.800 0.944 0.722 CB 0.895 19 residues pruned to eliminate duplicates Z: 7 3.147 1.529 0.539 0.400 0.500 0.333 N 1.213 Z: 49 24.758 1.823 0.770 0.542 0.896 0.604 CB 1.186 53 residues pruned to eliminate duplicates Z: 10 11.542 1.634 0.832 0.852 0.889 0.778 CB 1.070 10 residues pruned to eliminate duplicates Z: 13 12.097 1.720 0.764 0.595 0.833 0.667 CB 1.262 11 residues pruned to eliminate duplicates Z: 12 4.611 1.626 0.336 0.412 0.636 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 7.233 1.626 0.697 0.882 0.900 0.700 CB 0.666 11 residues pruned to eliminate duplicates Z: 6 3.377 1.508 -0.049 0.697 0.800 0.600 O 1.100 6 residues pruned to eliminate duplicates Z: 12 8.936 1.705 0.702 0.498 0.818 0.727 CB 1.138 12 residues pruned to eliminate duplicates Z: 7 2.555 1.298 0.731 0.263 0.667 0.500 CA 0.913 Z: 11 15.387 1.922 0.602 0.695 1.000 1.000 CB 1.322 13 residues pruned to eliminate duplicates Z: 17 10.592 1.679 0.546 0.523 0.812 0.438 CB 1.228 17 residues pruned to eliminate duplicates Z: 8 5.191 1.722 0.143 0.517 1.000 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 19 14.375 1.738 0.745 0.445 0.889 0.611 CB 1.330 27 residues pruned to eliminate duplicates Z: 18 12.225 1.783 0.432 0.618 0.941 0.882 CB 1.103 20 residues pruned to eliminate duplicates Z: 20 14.474 1.659 0.377 0.875 0.947 0.895 CB 1.116 20 residues pruned to eliminate duplicates Z: 8 9.022 1.655 0.842 0.873 1.000 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 13 10.650 1.667 0.426 0.784 0.917 0.750 CB 1.099 16 residues pruned to eliminate duplicates Z: 12 5.778 1.500 0.299 0.712 0.818 0.636 CB 0.902 12 residues pruned to eliminate duplicates Z: 50 21.818 1.783 0.461 0.575 0.918 0.571 CB 1.213 50 residues pruned to eliminate duplicates Z: 20 8.765 1.758 0.549 0.400 0.895 0.579 CB 0.916 20 residues pruned to eliminate duplicates Z: 8 3.879 1.706 0.511 0.238 0.857 0.429 CB 0.898 5 residues pruned to eliminate duplicates Z: 12 6.386 1.461 0.405 0.915 1.000 1.000 CB 0.663 12 residues pruned to eliminate duplicates Z: 9 4.759 1.629 0.194 0.551 1.000 0.750 CB 0.823 Z: 12 7.534 1.408 0.460 0.718 0.909 0.545 CB 0.999 Z: 18 8.419 1.740 0.447 0.436 0.824 0.529 CB 1.052 18 residues pruned to eliminate duplicates Z: 8 3.372 1.346 0.421 0.614 0.714 0.429 CB 0.838 Z: 11 4.879 1.530 0.216 0.248 0.900 0.400 CB 1.232 7 residues pruned to eliminate duplicates Z: 22 13.703 1.738 0.503 0.538 0.905 0.619 CB 1.218 22 residues pruned to eliminate duplicates Z: 10 5.834 1.582 0.256 0.811 1.000 0.556 CB 0.746 10 residues pruned to eliminate duplicates Z: 9 8.311 1.805 0.654 0.593 0.750 0.750 CB 1.200 Z: 6 4.913 1.414 0.451 0.577 1.000 0.200 N 0.995 6 1.005 1.535 -0.338 0.823 1.000 0.800 CB 0.334 ? Z: 6 5.728 1.643 0.244 0.620 1.000 0.600 CB 1.119 Z: 37 16.839 1.645 0.537 0.530 0.917 0.722 CB 1.175 37 residues pruned to eliminate duplicates Z: 21 19.731 1.795 0.613 0.863 0.950 0.600 CB 1.177 21 residues pruned to eliminate duplicates Z: 35 13.538 1.609 0.676 0.546 0.853 0.618 CB 0.965 35 residues pruned to eliminate duplicates Z: 13 5.325 1.457 0.321 0.770 0.917 0.583 CB 0.686 13 residues pruned to eliminate duplicates Z: 11 12.881 1.611 0.640 0.849 0.900 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 13 3.314 1.390 0.208 0.325 0.667 0.333 CB 1.036 Z: 6 2.253 1.322 0.274 0.351 0.800 0.600 CB 0.878 Z: 12 5.145 1.403 0.604 0.632 0.909 0.727 CB 0.670 Z: 9 4.268 1.244 0.580 0.687 0.750 0.750 CB 0.862 5 residues pruned to eliminate duplicates Z: 6 2.173 1.393 0.278 0.604 0.800 0.600 N 0.618 Z: 6 2.119 1.643 0.053 0.344 0.800 0.400 CB 0.811 Z: 11 4.513 1.584 0.441 0.528 0.700 0.500 CB 0.869 11 residues pruned to eliminate duplicates Z: 6 3.256 1.329 0.416 0.519 0.800 0.600 CB 0.949 Z: 11 8.517 1.730 0.415 0.694 0.900 0.800 CB 1.024 11 residues pruned to eliminate duplicates Z: 6 3.752 1.592 0.252 0.411 1.000 0.200 CB 0.924 Z: 14 12.486 1.741 0.629 0.574 0.923 0.615 CB 1.231 14 residues pruned to eliminate duplicates Z: 9 2.468 1.525 0.032 0.288 1.000 0.500 CB 0.703 Z: 9 6.408 1.901 0.181 0.520 1.000 0.500 CB 0.988 Z: 7 2.190 1.440 0.097 0.740 0.667 0.500 CB 0.684 7 residues pruned to eliminate duplicates Z: 9 2.876 1.394 0.298 0.350 0.750 0.500 CB 0.882 Z: 20 8.399 1.815 0.213 0.421 0.842 0.526 CB 1.128 20 residues pruned to eliminate duplicates Z: 9 13.603 1.826 1.034 0.566 0.875 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 15 5.091 1.552 0.625 0.140 0.786 0.214 N 1.073 15 residues pruned to eliminate duplicates Z: 7 3.462 1.495 0.121 0.410 0.833 0.667 CB 1.113 Z: 10 7.171 1.434 0.397 0.773 0.889 0.889 O 1.055 10 residues pruned to eliminate duplicates Z: 42 21.394 1.773 0.672 0.535 0.927 0.683 CB 1.175 45 residues pruned to eliminate duplicates Z: 6 3.543 1.439 0.207 0.559 1.000 0.600 CB 0.862 Z: 7 2.280 1.209 0.455 0.338 0.667 0.333 CB 0.947 Z: 9 4.978 1.599 0.936 0.904 1.000 0.875 CB 0.405 Z: 12 9.406 1.679 0.515 0.494 0.909 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 14 7.157 1.493 0.651 0.344 0.923 0.462 N 1.034 14 residues pruned to eliminate duplicates Z: 10 7.355 1.718 0.399 0.528 0.889 0.667 CB 1.116 10 residues pruned to eliminate duplicates Z: 10 9.962 1.827 0.713 0.589 0.889 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 12 5.684 1.608 0.673 0.366 0.727 0.455 CB 1.011 12 residues pruned to eliminate duplicates Z: 14 10.468 1.582 0.668 0.843 0.769 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 6 2.687 1.444 0.470 0.309 0.800 0.800 CB 0.874 4 residues pruned to eliminate duplicates Z: 11 10.450 1.638 0.360 0.838 0.800 0.700 CB 1.385 11 residues pruned to eliminate duplicates Z: 13 13.292 1.748 0.728 0.844 0.917 0.750 CB 1.031 13 residues pruned to eliminate duplicates Z: 20 10.433 1.739 0.448 0.566 0.895 0.632 CB 0.997 20 residues pruned to eliminate duplicates Z: 24 12.659 1.668 0.452 0.605 0.957 0.696 CB 1.032 14 residues pruned to eliminate duplicates Z: 10 4.428 1.644 0.152 0.473 0.889 0.333 CB 0.902 Z: 10 5.511 1.667 0.277 0.400 0.889 0.444 CB 1.078 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.769 1.590 0.670 0.283 0.800 0.600 CA 1.283 Z: 8 4.440 1.470 0.420 0.527 0.857 0.857 CB 0.913 8 residues pruned to eliminate duplicates Z: 7 3.253 1.255 0.839 0.492 0.833 0.333 N 0.696 7 residues pruned to eliminate duplicates Z: 14 14.346 1.665 0.757 0.704 0.923 0.769 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 5.047 1.519 0.709 0.379 0.833 0.500 N 1.083 7 residues pruned to eliminate duplicates Z: 23 17.429 1.758 0.569 0.601 0.909 0.682 CB 1.346 25 residues pruned to eliminate duplicates Z: 6 2.778 1.189 0.673 0.400 0.800 0.600 O 0.868 6 residues pruned to eliminate duplicates Z: 14 12.442 1.827 0.545 0.480 0.846 0.615 CB 1.473 14 residues pruned to eliminate duplicates Z: 23 16.125 1.778 0.478 0.560 0.955 0.682 CB 1.293 23 residues pruned to eliminate duplicates Z: 15 11.513 1.839 0.463 0.445 0.929 0.643 CB 1.304 15 residues pruned to eliminate duplicates Z: 18 13.873 1.818 0.440 0.552 0.941 0.647 CB 1.297 18 residues pruned to eliminate duplicates Z: 35 17.806 1.754 0.531 0.573 0.912 0.618 CB 1.163 35 residues pruned to eliminate duplicates Z: 30 17.492 1.758 0.522 0.530 0.931 0.552 CB 1.266 30 residues pruned to eliminate duplicates Z: 10 11.399 1.609 0.659 0.788 1.000 0.333 CB 1.105 10 residues pruned to eliminate duplicates Z: 35 19.229 1.751 0.590 0.564 0.882 0.706 CB 1.262 35 residues pruned to eliminate duplicates Z: 31 18.848 1.728 0.661 0.578 0.900 0.600 CB 1.236 31 residues pruned to eliminate duplicates Z: 32 21.037 1.777 0.645 0.617 0.871 0.548 CB 1.328 32 residues pruned to eliminate duplicates Z: 32 20.066 1.709 0.762 0.550 0.871 0.516 N 1.309 32 residues pruned to eliminate duplicates Z: 33 18.849 1.747 0.607 0.515 0.906 0.469 CB 1.290 33 residues pruned to eliminate duplicates Z: 12 10.955 1.622 0.583 0.746 0.909 0.364 CB 1.136 12 residues pruned to eliminate duplicates Z: 34 20.999 1.768 0.541 0.595 0.909 0.667 CB 1.348 34 residues pruned to eliminate duplicates Z: 14 11.002 1.673 0.697 0.626 0.846 0.692 CB 1.128 14 residues pruned to eliminate duplicates Z: 34 19.404 1.724 0.565 0.499 0.939 0.485 CB 1.334 34 residues pruned to eliminate duplicates Z: 26 12.283 1.719 0.387 0.489 0.880 0.520 CB 1.183 26 residues pruned to eliminate duplicates Z: 35 20.562 1.730 0.617 0.609 0.853 0.588 CB 1.332 35 residues pruned to eliminate duplicates Z: 44 21.422 1.748 0.628 0.510 0.884 0.535 CB 1.286 52 residues pruned to eliminate duplicates Z: 10 13.123 1.786 0.649 0.790 0.889 0.889 CB 1.295 10 residues pruned to eliminate duplicates Z: 14 14.180 1.785 0.618 0.633 0.923 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 17 15.668 1.743 0.575 0.753 0.938 0.750 CB 1.215 17 residues pruned to eliminate duplicates Z: 21 12.314 1.722 0.729 0.534 0.900 0.700 CB 0.994 21 residues pruned to eliminate duplicates Z: 29 20.989 1.812 0.688 0.573 0.964 0.679 CB 1.254 29 residues pruned to eliminate duplicates 6 0.933 1.385 -0.270 0.385 0.800 0.400 CB 0.583 ? Z: 6 3.646 1.587 0.542 0.134 0.800 0.600 N 1.313 6 residues pruned to eliminate duplicates Z: 13 15.666 1.884 0.718 0.513 1.000 0.583 CB 1.380 12 residues pruned to eliminate duplicates Z: 6 4.169 1.495 0.886 0.335 0.800 0.400 CA 0.990 6 residues pruned to eliminate duplicates Z: 28 17.692 1.803 0.796 0.480 0.926 0.519 CB 1.159 28 residues pruned to eliminate duplicates Z: 9 5.281 1.465 0.974 0.300 0.750 0.125 N 1.076 9 residues pruned to eliminate duplicates Z: 13 11.419 1.909 0.385 0.496 1.000 0.333 CB 1.252 13 residues pruned to eliminate duplicates Z: 29 18.571 1.803 0.637 0.573 0.929 0.607 CB 1.193 29 residues pruned to eliminate duplicates Z: 13 14.232 1.836 0.698 0.579 0.833 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 28 14.516 1.798 0.536 0.491 0.852 0.407 CB 1.198 28 residues pruned to eliminate duplicates Z: 14 14.137 1.871 0.648 0.550 0.923 0.769 CB 1.312 14 residues pruned to eliminate duplicates Z: 31 18.585 1.762 0.671 0.522 0.933 0.767 CB 1.208 31 residues pruned to eliminate duplicates Z: 14 13.947 1.795 0.836 0.551 0.923 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 16 7.927 1.729 0.364 0.373 0.800 0.400 CB 1.243 16 residues pruned to eliminate duplicates Z: 62 28.648 1.780 0.681 0.594 0.902 0.656 CB 1.242 99 residues pruned to eliminate duplicates Z: 6 2.376 1.325 0.332 0.356 0.800 0.800 N 0.879 6 residues pruned to eliminate duplicates Z: 25 12.610 1.714 0.423 0.485 0.833 0.667 CB 1.287 25 residues pruned to eliminate duplicates Z: 21 13.130 1.676 0.393 0.578 0.900 0.500 CB 1.296 21 residues pruned to eliminate duplicates Z: 18 15.646 1.771 0.668 0.513 0.941 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 47 26.330 1.770 0.572 0.628 0.891 0.652 CB 1.388 47 residues pruned to eliminate duplicates Z: 16 10.121 1.743 0.578 0.396 0.800 0.467 CB 1.325 16 residues pruned to eliminate duplicates Z: 17 10.065 1.671 0.490 0.451 0.812 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 12 10.084 1.764 0.501 0.561 0.818 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 17 14.586 1.751 0.667 0.565 0.875 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 13 9.936 1.646 0.695 0.614 0.917 0.750 CB 1.007 Z: 8 3.008 1.322 0.636 0.360 0.714 0.429 N 0.857 6 residues pruned to eliminate duplicates Z: 6 2.150 1.273 0.552 0.275 0.800 0.400 CB 0.785 6 residues pruned to eliminate duplicates Z: 22 14.478 1.681 0.558 0.544 0.905 0.571 CB 1.278 37 residues pruned to eliminate duplicates Z: 7 5.719 1.524 0.550 0.469 0.833 0.500 CB 1.224 Z: 6 2.532 1.247 1.067 0.288 0.800 0.600 CA 0.697 6 residues pruned to eliminate duplicates Z: 12 15.834 1.768 1.134 0.770 0.818 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 17 14.894 1.829 0.700 0.614 0.812 0.625 CB 1.322 17 residues pruned to eliminate duplicates Z: 28 14.859 1.735 0.559 0.588 0.815 0.593 CB 1.193 32 residues pruned to eliminate duplicates Z: 16 8.157 1.679 0.361 0.667 0.733 0.400 CB 1.077 16 residues pruned to eliminate duplicates Z: 25 13.846 1.758 0.647 0.489 0.875 0.583 CB 1.128 25 residues pruned to eliminate duplicates Z: 32 17.746 1.751 0.653 0.537 0.903 0.581 CB 1.176 32 residues pruned to eliminate duplicates Z: 21 21.447 1.804 0.629 0.875 1.000 0.750 CB 1.186 21 residues pruned to eliminate duplicates Z: 26 23.777 1.837 0.925 0.750 0.960 0.760 CB 1.121 26 residues pruned to eliminate duplicates Z: 21 13.886 1.726 0.370 0.845 0.950 0.700 CB 1.028 21 residues pruned to eliminate duplicates Z: 20 15.135 1.717 0.494 0.636 0.947 0.526 CB 1.258 20 residues pruned to eliminate duplicates Z: 34 24.637 1.774 0.733 0.723 0.970 0.788 CB 1.176 34 residues pruned to eliminate duplicates Z: 26 23.678 1.803 0.729 0.701 0.960 0.760 CB 1.317 26 residues pruned to eliminate duplicates Z: 22 19.807 1.747 0.616 0.863 0.952 0.667 CB 1.179 22 residues pruned to eliminate duplicates Z: 23 21.995 1.808 0.668 0.783 1.000 0.727 CB 1.212 23 residues pruned to eliminate duplicates Z: 32 26.683 1.789 0.768 0.773 1.000 0.806 CB 1.190 32 residues pruned to eliminate duplicates Z: 34 24.792 1.794 0.720 0.731 0.939 0.606 CB 1.210 34 residues pruned to eliminate duplicates Z: 32 28.945 1.824 0.935 0.759 0.968 0.774 CB 1.208 32 residues pruned to eliminate duplicates Z: 24 22.432 1.759 0.819 0.813 0.957 0.609 CB 1.163 24 residues pruned to eliminate duplicates Z: 32 29.708 1.813 0.839 0.785 1.000 0.710 CB 1.246 33 residues pruned to eliminate duplicates Z: 23 21.206 1.746 0.602 0.863 1.000 0.636 CB 1.186 23 residues pruned to eliminate duplicates Z: 26 19.197 1.732 0.649 0.729 0.920 0.520 CB 1.189 26 residues pruned to eliminate duplicates Z: 10 8.296 1.455 0.894 0.737 0.889 0.556 CB 0.913 10 residues pruned to eliminate duplicates Z: 24 24.326 1.753 0.781 0.813 1.000 0.783 CB 1.237 24 residues pruned to eliminate duplicates Z: 18 20.264 1.893 0.773 0.641 0.941 0.706 CB 1.364 18 residues pruned to eliminate duplicates Z: 7 8.398 1.517 0.957 0.501 1.000 0.833 N 1.154 7 residues pruned to eliminate duplicates Z: 20 19.101 1.830 0.674 0.634 1.000 0.737 CB 1.261 29 residues pruned to eliminate duplicates Z: 18 19.635 1.787 0.768 0.681 0.941 0.647 CB 1.355 18 residues pruned to eliminate duplicates Z: 19 20.583 1.871 0.725 0.591 0.944 0.611 N 1.458 20 residues pruned to eliminate duplicates Z: 6 2.062 1.290 0.481 0.391 0.800 0.400 N 0.678 6 residues pruned to eliminate duplicates Z: 24 20.592 1.851 0.587 0.637 0.957 0.696 CB 1.345 24 residues pruned to eliminate duplicates Z: 16 20.948 1.930 0.749 0.641 0.933 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 17 23.126 1.848 0.834 0.663 1.000 0.812 CB 1.467 17 residues pruned to eliminate duplicates Z: 7 6.344 1.794 0.473 0.597 1.000 0.667 CB 0.893 7 residues pruned to eliminate duplicates Z: 22 24.246 1.919 0.789 0.718 0.952 0.857 CB 1.329 22 residues pruned to eliminate duplicates Z: 32 23.965 1.853 0.567 0.721 0.935 0.774 CB 1.299 32 residues pruned to eliminate duplicates Z: 22 15.442 1.715 0.300 0.873 1.000 0.810 CB 1.101 18 residues pruned to eliminate duplicates Z: 21 14.963 1.707 0.458 0.852 1.000 0.700 CB 0.994 21 residues pruned to eliminate duplicates Z: 20 14.758 1.686 0.628 0.824 0.895 0.474 CB 1.042 20 residues pruned to eliminate duplicates Z: 26 19.412 1.771 0.718 0.569 0.960 0.640 CB 1.243 26 residues pruned to eliminate duplicates Z: 15 12.002 1.813 0.534 0.799 0.857 0.500 CB 1.035 15 residues pruned to eliminate duplicates Z: 36 27.848 1.807 0.712 0.765 0.971 0.686 CB 1.239 36 residues pruned to eliminate duplicates Z: 22 20.198 1.702 0.648 0.872 1.000 0.857 CB 1.146 22 residues pruned to eliminate duplicates Z: 20 19.746 1.702 0.661 0.903 1.000 0.632 CB 1.143 21 residues pruned to eliminate duplicates Z: 21 18.383 1.710 0.721 0.837 0.950 0.550 CB 1.100 21 residues pruned to eliminate duplicates Z: 15 11.169 1.774 0.474 0.759 0.857 0.571 CB 1.058 15 residues pruned to eliminate duplicates Z: 38 28.431 1.800 0.734 0.769 0.973 0.811 CB 1.212 37 residues pruned to eliminate duplicates Z: 20 19.678 1.716 0.712 0.890 1.000 0.789 CB 1.106 20 residues pruned to eliminate duplicates Z: 22 21.672 1.708 0.832 0.843 1.000 0.762 CB 1.125 20 residues pruned to eliminate duplicates Z: 20 20.103 1.759 0.602 0.849 1.000 0.895 CB 1.213 20 residues pruned to eliminate duplicates Z: 10 6.006 1.534 0.315 0.581 0.778 0.556 O 1.181 10 residues pruned to eliminate duplicates Z: 22 19.351 1.732 0.598 0.849 0.952 0.762 CB 1.187 22 residues pruned to eliminate duplicates Z: 25 15.808 1.668 0.610 0.735 0.917 0.583 CB 1.061 25 residues pruned to eliminate duplicates Z: 18 16.296 1.636 0.718 0.762 1.000 0.647 CB 1.115 18 residues pruned to eliminate duplicates Z: 6 7.437 1.919 0.400 0.588 0.800 0.600 CB 1.423 16 residues pruned to eliminate duplicates Z: 6 2.256 1.383 0.114 0.348 1.000 0.200 CB 0.772 6 residues pruned to eliminate duplicates Z: 10 5.451 1.697 0.506 0.401 0.778 0.556 CB 1.015 9 residues pruned to eliminate duplicates 6 1.413 1.078 0.718 0.100 0.800 0.400 N 0.711 ? Z: 13 12.081 1.783 0.314 0.740 1.000 0.750 CB 1.200 17 residues pruned to eliminate duplicates Z: 12 10.351 1.825 0.305 0.742 0.909 0.818 CB 1.160 12 residues pruned to eliminate duplicates Z: 20 10.459 1.701 0.332 0.592 0.947 0.789 CB 1.023 19 residues pruned to eliminate duplicates Z: 16 9.506 1.632 0.593 0.648 0.800 0.533 CB 1.027 16 residues pruned to eliminate duplicates Z: 11 9.786 1.772 0.597 0.532 1.000 0.700 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 10.731 1.685 0.603 0.859 1.000 0.800 CB 0.925 11 residues pruned to eliminate duplicates Z: 19 11.505 1.627 0.748 0.569 0.889 0.556 CB 1.003 18 residues pruned to eliminate duplicates Z: 12 14.397 1.669 0.757 0.881 1.000 0.818 CB 1.072 14 residues pruned to eliminate duplicates Z: 10 12.083 1.705 0.799 0.894 0.889 0.889 CB 1.060 10 residues pruned to eliminate duplicates Z: 23 13.492 1.634 0.517 0.603 0.955 0.727 CB 1.102 16 residues pruned to eliminate duplicates Z: 10 11.251 1.734 0.717 0.808 1.000 0.556 CB 0.963 10 residues pruned to eliminate duplicates Z: 20 12.824 1.686 0.516 0.590 0.947 0.684 CB 1.114 19 residues pruned to eliminate duplicates Z: 9 7.752 1.419 0.581 0.727 1.000 0.625 O 0.995 7 residues pruned to eliminate duplicates Z: 11 6.484 1.405 0.681 0.752 0.900 0.400 CB 0.771 9 residues pruned to eliminate duplicates Z: 11 7.627 1.367 0.618 0.889 0.900 0.800 O 0.872 11 residues pruned to eliminate duplicates Z: 8 5.930 1.423 0.336 0.630 1.000 0.857 CB 1.044 8 residues pruned to eliminate duplicates Z: 13 7.972 1.475 0.470 0.640 0.750 0.583 CB 1.241 11 residues pruned to eliminate duplicates Z: 25 13.660 1.646 0.488 0.612 0.958 0.750 CB 1.069 25 residues pruned to eliminate duplicates Z: 25 9.303 1.549 0.416 0.494 0.833 0.458 CB 1.045 31 residues pruned to eliminate duplicates Z: 7 5.077 1.483 0.622 0.775 1.000 1.000 CB 0.676 7 residues pruned to eliminate duplicates Z: 16 13.703 1.746 0.605 0.519 1.000 0.667 CB 1.239 17 residues pruned to eliminate duplicates Z: 8 7.279 1.459 0.779 0.716 0.857 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 17 12.820 1.690 0.686 0.493 1.000 0.500 CB 1.132 17 residues pruned to eliminate duplicates Z: 12 7.668 1.762 0.371 0.383 0.818 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 8.201 1.663 0.534 0.399 0.818 0.545 N 1.318 12 residues pruned to eliminate duplicates Z: 18 7.769 1.660 0.325 0.366 0.824 0.353 CB 1.201 18 residues pruned to eliminate duplicates Z: 11 10.330 1.866 0.453 0.462 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 13 7.820 1.719 0.245 0.377 0.917 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 15 8.455 1.653 0.353 0.362 0.929 0.429 CB 1.262 15 residues pruned to eliminate duplicates Z: 12 10.455 1.796 0.568 0.479 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 14 8.480 1.674 0.442 0.439 0.846 0.538 CB 1.226 14 residues pruned to eliminate duplicates Z: 14 7.195 1.647 0.361 0.464 0.846 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 14 4.551 1.633 0.739 0.296 0.692 0.538 CB 0.807 14 residues pruned to eliminate duplicates Z: 11 3.570 1.763 0.545 0.320 0.800 0.400 CB 0.632 7 residues pruned to eliminate duplicates Z: 7 3.844 1.441 0.766 0.501 0.833 0.833 CB 0.739 7 residues pruned to eliminate duplicates Z: 10 5.606 1.830 0.282 0.426 0.667 0.444 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 5.371 1.543 0.655 0.449 0.800 0.800 N 1.238 5 residues pruned to eliminate duplicates Z: 9 7.853 1.306 1.330 0.533 0.875 0.500 CB 1.009 8 residues pruned to eliminate duplicates Z: 15 12.378 1.717 0.308 0.768 0.929 0.857 CB 1.251 15 residues pruned to eliminate duplicates Z: 22 16.905 1.816 0.622 0.645 0.905 0.857 CB 1.209 22 residues pruned to eliminate duplicates Z: 23 18.634 1.815 0.622 0.664 0.955 0.818 CB 1.215 23 residues pruned to eliminate duplicates Z: 21 11.374 1.754 0.499 0.513 0.900 0.650 CB 1.061 21 residues pruned to eliminate duplicates Z: 21 14.355 1.796 0.655 0.478 0.900 0.750 CB 1.227 21 residues pruned to eliminate duplicates Z: 21 8.778 1.605 0.475 0.463 0.750 0.500 CB 1.148 21 residues pruned to eliminate duplicates Z: 17 11.404 1.696 0.495 0.506 0.938 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 16 8.521 1.658 0.457 0.516 0.867 0.667 CB 1.034 16 residues pruned to eliminate duplicates Z: 23 20.264 1.776 0.645 0.675 1.000 0.818 CB 1.258 23 residues pruned to eliminate duplicates Z: 23 17.731 1.805 0.639 0.674 0.955 0.818 CB 1.140 23 residues pruned to eliminate duplicates Z: 11 12.913 1.734 0.672 0.827 0.900 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 16 13.094 1.732 0.662 0.679 0.933 0.867 CB 1.068 16 residues pruned to eliminate duplicates Z: 25 21.905 1.747 0.816 0.702 1.000 0.917 CB 1.173 25 residues pruned to eliminate duplicates Z: 6 2.442 1.590 0.027 0.643 0.800 0.600 CB 0.732 Z: 6 2.388 1.173 0.833 0.177 0.800 0.200 N 0.917 6 residues pruned to eliminate duplicates Z: 14 9.524 1.796 0.617 0.364 0.846 0.538 CB 1.244 19 residues pruned to eliminate duplicates Z: 8 4.222 1.623 0.341 0.372 0.857 0.571 N 0.980 8 residues pruned to eliminate duplicates Z: 7 3.511 1.630 0.363 0.421 0.833 0.500 N 0.840 7 residues pruned to eliminate duplicates Z: 7 6.582 1.505 0.428 0.604 1.000 0.500 N 1.133 6 residues pruned to eliminate duplicates Z: 14 8.395 1.437 0.177 0.873 0.923 0.769 O 1.086 14 residues pruned to eliminate duplicates Z: 26 14.167 1.703 0.498 0.586 0.880 0.600 CB 1.162 26 residues pruned to eliminate duplicates Z: 59 29.300 1.800 0.637 0.613 0.931 0.672 CB 1.260 59 residues pruned to eliminate duplicates Z: 25 14.436 1.710 0.487 0.593 0.833 0.667 CB 1.272 34 residues pruned to eliminate duplicates Z: 13 9.572 1.488 0.186 0.893 1.000 0.833 CB 1.125 13 residues pruned to eliminate duplicates Z: 22 16.373 1.693 0.501 0.684 0.952 0.714 CB 1.247 22 residues pruned to eliminate duplicates Z: 13 8.245 1.569 0.091 0.762 1.000 0.750 CB 1.102 13 residues pruned to eliminate duplicates Z: 14 10.188 1.498 0.343 0.718 1.000 0.769 O 1.152 14 residues pruned to eliminate duplicates Z: 22 12.340 1.666 0.396 0.563 0.905 0.714 CB 1.203 22 residues pruned to eliminate duplicates Z: 12 5.620 1.483 0.157 0.542 0.818 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 20 12.925 1.801 0.524 0.565 0.947 0.632 CB 1.071 20 residues pruned to eliminate duplicates Z: 43 16.062 1.651 0.627 0.410 0.857 0.476 CB 1.183 45 residues pruned to eliminate duplicates Z: 10 13.141 1.778 0.879 0.848 1.000 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 44 16.643 1.694 0.601 0.563 0.907 0.535 CB 0.971 40 residues pruned to eliminate duplicates Z: 13 17.496 1.754 0.882 0.875 1.000 0.833 CB 1.113 13 residues pruned to eliminate duplicates Z: 25 13.566 1.797 0.546 0.574 0.875 0.542 CB 1.061 25 residues pruned to eliminate duplicates Z: 20 14.570 1.721 0.803 0.600 1.000 0.737 CB 0.980 20 residues pruned to eliminate duplicates Z: 27 13.227 1.648 0.664 0.607 0.885 0.692 CB 0.966 27 residues pruned to eliminate duplicates Z: 25 15.570 1.741 0.628 0.610 0.958 0.625 CB 1.054 25 residues pruned to eliminate duplicates Z: 28 16.918 1.748 0.844 0.613 0.889 0.667 CB 1.021 28 residues pruned to eliminate duplicates Z: 21 14.092 1.724 0.737 0.598 0.850 0.850 CB 1.127 21 residues pruned to eliminate duplicates Z: 21 10.046 1.704 0.408 0.427 0.850 0.650 CB 1.188 21 residues pruned to eliminate duplicates Z: 22 13.214 1.739 0.623 0.511 0.857 0.714 CB 1.179 22 residues pruned to eliminate duplicates Z: 27 12.950 1.698 0.509 0.520 0.846 0.615 CB 1.149 27 residues pruned to eliminate duplicates Z: 14 8.526 1.487 0.272 0.650 1.000 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 26 13.302 1.673 0.396 0.579 0.920 0.600 CB 1.148 26 residues pruned to eliminate duplicates Z: 14 5.539 1.443 0.288 0.511 0.769 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 24 14.324 1.631 0.560 0.674 0.957 0.696 CB 1.045 24 residues pruned to eliminate duplicates Z: 8 3.697 1.540 0.409 0.184 0.857 0.143 CB 1.098 8 residues pruned to eliminate duplicates Z: 11 5.055 1.510 0.491 0.738 0.700 0.500 CB 0.820 11 residues pruned to eliminate duplicates Z: 10 4.798 1.503 0.438 0.645 0.889 0.222 CB 0.727 10 residues pruned to eliminate duplicates Z: 8 3.897 1.500 0.480 0.476 0.571 0.143 CB 1.189 8 residues pruned to eliminate duplicates Z: 7 2.521 1.453 0.558 0.510 0.500 0.000 CB 0.900 7 residues pruned to eliminate duplicates Z: 9 5.344 1.499 0.483 0.562 1.000 0.625 CB 0.800 9 residues pruned to eliminate duplicates Z: 12 4.645 1.350 0.300 0.660 0.909 0.364 CB 0.757 12 residues pruned to eliminate duplicates Z: 11 22.949 1.819 1.170 0.771 1.000 0.800 CB 1.447 11 residues pruned to eliminate duplicates Z: 14 14.649 1.661 0.974 0.589 0.923 0.769 N 1.234 14 residues pruned to eliminate duplicates Z: 11 13.334 1.712 0.849 0.616 0.800 0.700 N 1.492 11 residues pruned to eliminate duplicates Z: 14 12.980 1.712 0.905 0.579 0.923 0.769 CB 1.109 14 residues pruned to eliminate duplicates Z: 25 21.670 1.778 0.800 0.541 0.958 0.583 CB 1.386 23 residues pruned to eliminate duplicates Z: 7 5.453 1.394 0.875 0.464 1.000 0.500 N 0.884 7 residues pruned to eliminate duplicates Z: 27 15.408 1.764 0.621 0.482 0.846 0.462 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 5.322 1.351 0.463 0.745 0.875 0.250 CB 0.874 9 residues pruned to eliminate duplicates Z: 8 5.969 1.406 0.290 0.761 1.000 0.429 CB 0.987 8 residues pruned to eliminate duplicates Z: 8 6.544 1.561 0.445 0.666 0.857 0.571 N 1.098 8 residues pruned to eliminate duplicates Z: 13 7.697 1.538 0.401 0.736 0.833 0.667 CB 1.001 11 residues pruned to eliminate duplicates Z: 16 11.596 1.440 0.754 0.836 0.933 0.667 CB 0.950 16 residues pruned to eliminate duplicates Z: 15 11.083 1.475 0.621 0.898 0.929 0.786 CB 0.954 15 residues pruned to eliminate duplicates Z: 11 11.004 1.576 0.616 0.786 0.900 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 12 11.491 1.573 0.491 0.814 1.000 0.818 CB 1.124 12 residues pruned to eliminate duplicates Z: 11 11.576 1.591 0.536 0.892 1.000 0.800 CB 1.076 11 residues pruned to eliminate duplicates Z: 16 15.507 1.861 0.722 0.494 1.000 0.800 CB 1.256 16 residues pruned to eliminate duplicates Z: 13 20.613 1.989 0.861 0.580 1.000 0.750 CB 1.488 13 residues pruned to eliminate duplicates Z: 19 13.360 1.784 0.600 0.440 0.944 0.667 CB 1.242 19 residues pruned to eliminate duplicates Z: 17 15.066 1.838 0.579 0.471 0.938 0.625 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 16.492 1.869 0.687 0.465 0.938 0.688 CB 1.445 17 residues pruned to eliminate duplicates Z: 24 13.378 1.808 0.535 0.361 0.870 0.565 CB 1.343 31 residues pruned to eliminate duplicates Z: 10 7.807 1.400 0.877 0.575 0.889 0.444 N 1.036 10 residues pruned to eliminate duplicates Z: 23 12.282 1.763 0.666 0.329 0.818 0.364 CB 1.314 23 residues pruned to eliminate duplicates Z: 18 13.598 1.821 0.616 0.439 0.941 0.706 CB 1.269 18 residues pruned to eliminate duplicates Z: 15 15.332 1.878 0.639 0.578 0.929 0.571 CB 1.331 14 residues pruned to eliminate duplicates 6 1.743 1.297 0.678 0.425 0.600 0.000 N 0.645 ? Z: 6 2.344 1.569 0.472 0.610 0.600 0.400 CB 0.681 6 residues pruned to eliminate duplicates Z: 9 4.891 1.667 0.353 0.465 0.625 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 22 14.230 1.815 0.439 0.515 0.857 0.667 CB 1.366 22 residues pruned to eliminate duplicates Z: 30 11.677 1.688 0.332 0.389 0.897 0.586 CB 1.209 30 residues pruned to eliminate duplicates Z: 37 12.988 1.695 0.498 0.371 0.833 0.528 CB 1.175 37 residues pruned to eliminate duplicates Z: 18 7.766 1.453 0.463 0.774 0.824 0.588 CB 0.845 18 residues pruned to eliminate duplicates Z: 14 5.968 1.657 0.395 0.394 0.769 0.308 CB 1.042 14 residues pruned to eliminate duplicates Z: 11 5.874 1.798 0.401 0.404 0.800 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 13 8.421 1.739 0.267 0.477 0.917 0.417 CB 1.232 13 residues pruned to eliminate duplicates Z: 16 8.533 1.759 0.605 0.327 0.800 0.467 CB 1.179 11 residues pruned to eliminate duplicates Z: 6 3.268 1.211 0.880 0.444 0.800 0.600 CB 0.850 Z: 10 7.749 1.828 0.157 0.613 0.889 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 21 14.932 1.765 0.706 0.615 0.950 0.550 CB 1.047 15 residues pruned to eliminate duplicates Z: 9 10.531 1.635 0.624 0.791 0.875 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 14 10.247 1.791 0.449 0.560 0.923 0.538 CB 1.119 14 residues pruned to eliminate duplicates Z: 14 10.389 1.787 0.430 0.585 0.923 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 20 12.143 1.763 0.571 0.611 0.895 0.737 CB 1.012 20 residues pruned to eliminate duplicates Z: 14 9.848 1.773 0.457 0.557 0.923 0.769 CB 1.084 14 residues pruned to eliminate duplicates Z: 16 10.173 1.691 0.563 0.572 0.867 0.600 CB 1.070 16 residues pruned to eliminate duplicates Z: 40 15.747 1.678 0.564 0.571 0.872 0.692 CB 1.029 73 residues pruned to eliminate duplicates Z: 12 13.457 1.612 0.565 0.885 0.909 0.909 N 1.277 Z: 12 12.498 1.598 0.496 0.832 1.000 0.545 CB 1.183 12 residues pruned to eliminate duplicates Z: 22 12.530 1.729 0.558 0.663 0.905 0.619 CB 0.965 12 residues pruned to eliminate duplicates Z: 10 16.677 1.824 0.597 0.851 1.000 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 20 16.591 1.824 0.724 0.582 0.895 0.632 CB 1.250 20 residues pruned to eliminate duplicates Z: 37 20.871 1.759 0.719 0.602 0.917 0.611 CB 1.138 37 residues pruned to eliminate duplicates Z: 24 17.058 1.695 0.587 0.709 0.913 0.565 CB 1.198 24 residues pruned to eliminate duplicates Z: 20 14.675 1.824 0.455 0.584 0.947 0.526 CB 1.235 20 residues pruned to eliminate duplicates Z: 33 23.077 1.768 0.743 0.653 0.938 0.625 CB 1.225 33 residues pruned to eliminate duplicates Z: 10 16.032 1.795 0.507 0.895 1.000 0.778 CB 1.416 10 residues pruned to eliminate duplicates Z: 22 14.141 1.717 0.535 0.614 0.905 0.714 CB 1.161 22 residues pruned to eliminate duplicates Z: 45 26.622 1.777 0.876 0.637 0.932 0.705 CB 1.136 43 residues pruned to eliminate duplicates Z: 7 3.805 1.534 0.552 0.316 0.833 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 21 17.527 1.802 0.509 0.636 0.950 0.700 CB 1.336 21 residues pruned to eliminate duplicates Z: 6 9.153 1.462 1.096 0.625 1.000 0.800 N 1.187 6 residues pruned to eliminate duplicates Z: 11 8.714 1.704 0.653 0.586 0.900 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 21 17.471 1.768 0.653 0.634 0.900 0.700 CB 1.309 21 residues pruned to eliminate duplicates Z: 21 17.599 1.811 0.596 0.619 0.950 0.550 CB 1.281 21 residues pruned to eliminate duplicates Z: 8 9.564 1.799 0.429 0.720 1.000 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 20.048 1.893 0.721 0.800 1.000 0.889 CA 1.579 10 residues pruned to eliminate duplicates Z: 15 14.031 1.829 0.588 0.577 0.929 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 14 13.102 1.826 0.645 0.584 0.923 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 15 10.993 1.785 0.613 0.555 0.786 0.643 CB 1.231 15 residues pruned to eliminate duplicates Z: 19 14.591 1.695 0.615 0.491 1.000 0.611 CB 1.267 25 residues pruned to eliminate duplicates Z: 7 6.554 1.462 1.126 0.547 0.667 0.500 CA 1.234 7 residues pruned to eliminate duplicates Z: 17 11.910 1.810 0.441 0.503 0.938 0.688 CB 1.214 17 residues pruned to eliminate duplicates Z: 12 9.892 1.876 0.562 0.545 0.818 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 18 13.993 1.778 0.733 0.618 0.941 0.588 CB 1.047 18 residues pruned to eliminate duplicates 7 1.952 1.247 0.358 0.203 0.667 0.333 CB 1.004 ? Z: 20 21.747 1.763 0.836 0.731 1.000 0.842 CB 1.252 23 residues pruned to eliminate duplicates Z: 10 10.763 1.719 0.569 0.872 1.000 0.778 CB 0.969 10 residues pruned to eliminate duplicates Z: 21 14.630 1.748 0.597 0.576 0.900 0.650 CB 1.210 18 residues pruned to eliminate duplicates Z: 10 10.145 1.645 0.917 0.796 0.778 0.556 CB 1.064 10 residues pruned to eliminate duplicates Z: 28 16.162 1.692 0.699 0.517 0.926 0.519 CB 1.148 28 residues pruned to eliminate duplicates Z: 13 11.329 1.618 0.737 0.729 0.833 0.500 CB 1.137 13 residues pruned to eliminate duplicates Z: 37 17.278 1.756 0.582 0.613 0.861 0.583 CB 1.082 36 residues pruned to eliminate duplicates Z: 13 11.462 1.540 0.865 0.904 0.917 0.750 CB 0.896 13 residues pruned to eliminate duplicates Z: 9 3.926 1.533 0.342 0.505 0.875 0.250 CB 0.768 Z: 11 11.730 1.659 1.041 0.881 0.900 0.400 CB 0.881 20 residues pruned to eliminate duplicates Z: 6 3.566 1.604 0.249 0.705 0.800 0.200 CB 0.826 Z: 21 10.023 1.680 0.397 0.722 0.800 0.600 CB 0.976 27 residues pruned to eliminate duplicates Z: 30 10.509 1.751 0.374 0.374 0.897 0.448 CB 1.035 30 residues pruned to eliminate duplicates Z: 26 14.195 1.702 0.545 0.587 0.920 0.560 CB 1.079 26 residues pruned to eliminate duplicates Z: 19 8.963 1.548 0.588 0.593 0.778 0.444 CB 1.011 19 residues pruned to eliminate duplicates Z: 33 14.463 1.740 0.433 0.485 0.938 0.656 CB 1.110 34 residues pruned to eliminate duplicates Z: 11 8.865 1.619 0.564 0.806 1.000 0.700 CB 0.848 11 residues pruned to eliminate duplicates Z: 13 8.057 1.653 0.423 0.618 0.833 0.667 CB 1.062 13 residues pruned to eliminate duplicates Z: 26 16.800 1.807 0.467 0.609 0.960 0.640 CB 1.190 26 residues pruned to eliminate duplicates Z: 9 9.400 1.757 0.554 0.771 1.000 0.500 CB 0.958 9 residues pruned to eliminate duplicates Z: 26 14.365 1.832 0.454 0.489 0.920 0.640 CB 1.186 26 residues pruned to eliminate duplicates Z: 34 14.684 1.757 0.535 0.545 0.879 0.576 CB 1.032 34 residues pruned to eliminate duplicates Z: 15 14.779 1.917 0.521 0.496 1.000 0.571 CB 1.361 15 residues pruned to eliminate duplicates Z: 8 5.026 1.667 1.034 0.162 0.857 0.286 N 0.988 8 residues pruned to eliminate duplicates Z: 16 12.397 1.886 0.393 0.473 1.000 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 26 14.811 1.846 0.378 0.505 0.960 0.560 CB 1.207 26 residues pruned to eliminate duplicates Z: 25 9.773 1.750 0.363 0.418 0.917 0.500 CB 0.994 25 residues pruned to eliminate duplicates Z: 26 15.058 1.838 0.380 0.531 0.960 0.600 CB 1.200 26 residues pruned to eliminate duplicates Z: 27 15.136 1.793 0.547 0.530 0.923 0.654 CB 1.126 27 residues pruned to eliminate duplicates Z: 14 17.103 1.914 0.648 0.565 1.000 0.538 CB 1.412 14 residues pruned to eliminate duplicates Z: 6 3.512 1.118 0.937 0.418 1.000 0.600 CA 0.790 6 residues pruned to eliminate duplicates Z: 27 18.944 1.835 0.589 0.610 0.923 0.731 CB 1.243 27 residues pruned to eliminate duplicates Z: 30 14.641 1.738 0.657 0.577 0.862 0.586 CB 1.017 30 residues pruned to eliminate duplicates Z: 27 17.507 1.827 0.477 0.559 0.962 0.577 CB 1.249 27 residues pruned to eliminate duplicates Z: 28 14.044 1.802 0.394 0.536 0.926 0.630 CB 1.122 28 residues pruned to eliminate duplicates 6 1.994 1.588 0.267 0.283 0.600 0.200 N 0.943 ? Z: 27 12.750 1.785 0.424 0.437 0.962 0.500 CB 1.092 27 residues pruned to eliminate duplicates Z: 29 17.728 1.793 0.607 0.536 1.000 0.536 CB 1.122 26 residues pruned to eliminate duplicates Z: 9 3.537 1.411 0.676 0.718 1.000 0.500 CB 0.434 Z: 7 4.369 1.417 0.170 0.509 1.000 0.667 CA 1.067 7 residues pruned to eliminate duplicates Z: 26 11.591 1.702 0.579 0.342 0.960 0.480 CB 1.066 35 residues pruned to eliminate duplicates Z: 21 14.910 1.797 0.675 0.498 0.950 0.650 CB 1.169 21 residues pruned to eliminate duplicates Z: 22 15.268 1.799 0.652 0.472 1.000 0.714 CB 1.153 22 residues pruned to eliminate duplicates Z: 21 13.707 1.793 0.635 0.544 0.900 0.600 CB 1.112 21 residues pruned to eliminate duplicates Z: 23 12.096 1.726 0.668 0.509 0.909 0.636 CB 0.976 23 residues pruned to eliminate duplicates Z: 24 15.263 1.760 0.786 0.521 0.913 0.696 CB 1.086 24 residues pruned to eliminate duplicates Z: 24 14.684 1.772 0.652 0.496 0.957 0.739 CB 1.098 24 residues pruned to eliminate duplicates Z: 14 15.170 1.857 0.803 0.608 1.000 0.692 CB 1.134 14 residues pruned to eliminate duplicates Z: 16 12.736 1.859 0.624 0.480 0.933 0.667 CB 1.191 16 residues pruned to eliminate duplicates Z: 47 18.365 1.673 0.554 0.534 0.957 0.652 CB 1.052 47 residues pruned to eliminate duplicates Z: 36 14.312 1.723 0.393 0.497 0.971 0.686 CB 1.041 36 residues pruned to eliminate duplicates Z: 17 11.556 1.748 0.640 0.547 0.938 0.688 CB 1.026 17 residues pruned to eliminate duplicates Z: 16 11.779 1.802 0.423 0.586 0.933 0.800 CB 1.170 16 residues pruned to eliminate duplicates Z: 16 12.591 1.801 0.500 0.590 0.933 0.733 CB 1.183 16 residues pruned to eliminate duplicates Z: 17 14.239 1.793 0.543 0.641 1.000 0.750 CB 1.127 17 residues pruned to eliminate duplicates Z: 24 12.980 1.701 0.429 0.516 1.000 0.652 CB 1.096 24 residues pruned to eliminate duplicates Z: 34 18.651 1.810 0.541 0.564 0.909 0.727 CB 1.204 34 residues pruned to eliminate duplicates Z: 42 17.364 1.723 0.652 0.541 0.902 0.707 CB 1.015 42 residues pruned to eliminate duplicates Z: 37 16.203 1.748 0.573 0.508 0.889 0.583 CB 1.096 37 residues pruned to eliminate duplicates Z: 17 12.718 1.768 0.594 0.610 0.875 0.750 CB 1.161 17 residues pruned to eliminate duplicates Z: 42 19.673 1.746 0.542 0.560 1.000 0.683 CB 1.076 42 residues pruned to eliminate duplicates Z: 42 20.523 1.766 0.584 0.549 1.000 0.683 CB 1.093 42 residues pruned to eliminate duplicates Z: 19 12.376 1.755 0.516 0.609 0.889 0.778 CB 1.113 19 residues pruned to eliminate duplicates Z: 42 16.426 1.727 0.500 0.487 0.951 0.659 CB 1.055 42 residues pruned to eliminate duplicates Z: 18 12.135 1.744 0.711 0.588 0.941 0.824 CB 0.963 18 residues pruned to eliminate duplicates Z: 23 11.770 1.716 0.511 0.493 0.955 0.682 CB 1.021 23 residues pruned to eliminate duplicates Z: 16 11.441 1.810 0.471 0.502 0.933 0.800 CB 1.187 16 residues pruned to eliminate duplicates Z: 27 8.432 1.605 0.302 0.383 0.885 0.577 CB 1.013 27 residues pruned to eliminate duplicates Z: 9 3.737 1.390 0.260 0.380 0.875 0.250 CB 0.980 9 residues pruned to eliminate duplicates Z: 12 2.868 1.487 0.104 0.340 0.727 0.455 CB 0.863 12 residues pruned to eliminate duplicates Z: 9 2.622 1.453 -0.092 0.526 0.625 0.250 N 1.096 9 residues pruned to eliminate duplicates Z: 28 11.395 1.633 0.400 0.501 0.889 0.667 CB 1.078 28 residues pruned to eliminate duplicates Z: 9 4.170 1.412 0.136 0.505 1.000 0.625 CB 0.915 Z: 7 3.819 1.461 0.337 0.512 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 33 12.453 1.743 0.586 0.440 0.844 0.438 CB 1.004 54 residues pruned to eliminate duplicates Z: 7 2.195 1.194 0.641 0.377 1.000 0.500 N 0.522 7 residues pruned to eliminate duplicates Z: 16 11.593 1.821 0.381 0.500 1.000 0.800 CB 1.190 16 residues pruned to eliminate duplicates Z: 23 13.591 1.737 0.546 0.538 0.909 0.545 CB 1.144 23 residues pruned to eliminate duplicates Z: 47 22.743 1.813 0.655 0.604 0.935 0.587 CB 1.083 47 residues pruned to eliminate duplicates Z: 28 15.901 1.807 0.517 0.637 0.963 0.667 CB 1.020 28 residues pruned to eliminate duplicates Z: 24 13.478 1.864 0.663 0.537 0.870 0.652 CB 1.006 24 residues pruned to eliminate duplicates Z: 41 17.787 1.757 0.543 0.551 0.850 0.700 CB 1.161 41 residues pruned to eliminate duplicates Z: 20 14.757 1.825 0.843 0.660 0.895 0.789 CB 0.970 20 residues pruned to eliminate duplicates Z: 8 12.135 1.921 0.591 0.750 0.857 0.714 CB 1.401 8 residues pruned to eliminate duplicates Z: 30 18.480 1.875 0.742 0.588 0.897 0.655 CB 1.077 30 residues pruned to eliminate duplicates Z: 34 19.719 1.794 0.608 0.653 0.909 0.545 CB 1.136 34 residues pruned to eliminate duplicates Z: 14 20.895 1.863 0.805 0.819 0.923 0.846 CB 1.416 14 residues pruned to eliminate duplicates Z: 27 18.729 1.836 0.693 0.665 0.962 0.731 CB 1.055 27 residues pruned to eliminate duplicates Z: 41 22.246 1.809 0.776 0.612 0.925 0.550 CB 1.064 41 residues pruned to eliminate duplicates Z: 16 20.134 1.851 0.694 0.745 1.000 0.800 CB 1.332 16 residues pruned to eliminate duplicates Z: 18 18.214 1.754 0.692 0.692 0.882 0.588 CB 1.416 18 residues pruned to eliminate duplicates Z: 47 22.748 1.784 0.615 0.556 0.870 0.717 CB 1.267 47 residues pruned to eliminate duplicates Z: 31 23.833 1.815 0.707 0.676 0.900 0.567 CB 1.326 31 residues pruned to eliminate duplicates Z: 36 22.264 1.807 0.730 0.660 0.943 0.714 CB 1.100 36 residues pruned to eliminate duplicates Z: 47 26.062 1.829 0.752 0.557 0.935 0.652 CB 1.213 47 residues pruned to eliminate duplicates Z: 47 25.205 1.828 0.749 0.636 0.891 0.652 CB 1.147 47 residues pruned to eliminate duplicates Z: 49 24.086 1.795 0.633 0.597 0.917 0.667 CB 1.179 49 residues pruned to eliminate duplicates Z: 30 25.268 1.829 0.742 0.667 0.931 0.690 CB 1.355 30 residues pruned to eliminate duplicates Z: 39 22.842 1.811 0.616 0.682 0.921 0.632 CB 1.163 39 residues pruned to eliminate duplicates Z: 41 26.881 1.843 0.819 0.640 0.950 0.775 CB 1.171 41 residues pruned to eliminate duplicates Z: 42 22.916 1.791 0.779 0.647 0.902 0.683 CB 1.085 42 residues pruned to eliminate duplicates Z: 52 27.535 1.836 0.760 0.591 0.941 0.608 CB 1.162 52 residues pruned to eliminate duplicates Z: 48 24.744 1.786 0.730 0.582 0.936 0.660 CB 1.154 48 residues pruned to eliminate duplicates Z: 30 22.725 1.828 0.715 0.654 0.897 0.690 CB 1.301 30 residues pruned to eliminate duplicates Z: 48 23.106 1.795 0.646 0.607 0.872 0.702 CB 1.182 48 residues pruned to eliminate duplicates Z: 47 25.629 1.805 0.722 0.649 0.935 0.717 CB 1.132 47 residues pruned to eliminate duplicates Z: 35 27.325 1.809 0.839 0.651 0.912 0.647 CB 1.342 35 residues pruned to eliminate duplicates Z: 11 8.585 1.733 0.758 0.552 0.800 0.600 CB 1.059 Z: 6 4.674 1.502 0.654 0.562 0.800 0.600 N 0.990 6 residues pruned to eliminate duplicates Z: 7 6.139 1.377 1.568 0.398 0.833 0.500 N 0.947 7 residues pruned to eliminate duplicates Z: 13 14.498 1.810 1.128 0.519 0.833 0.750 CB 1.280 24 residues pruned to eliminate duplicates Z: 9 12.448 1.947 0.840 0.687 0.875 0.625 CB 1.183 6 1.696 1.285 0.494 0.203 0.600 0.400 CB 0.937 ? Z: 6 3.926 1.344 1.057 0.365 0.800 0.600 N 0.918 6 residues pruned to eliminate duplicates Z: 10 11.041 1.888 0.485 0.565 0.889 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 11.388 1.945 0.227 0.655 1.000 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 25 9.257 1.601 0.335 0.572 0.917 0.500 CB 0.899 25 residues pruned to eliminate duplicates Z: 22 11.396 1.693 0.486 0.597 0.857 0.476 CB 1.051 22 residues pruned to eliminate duplicates Z: 8 6.250 1.578 0.230 0.717 1.000 0.714 CB 1.000 8 residues pruned to eliminate duplicates Z: 27 12.958 1.648 0.588 0.497 0.885 0.615 CB 1.101 22 residues pruned to eliminate duplicates Z: 8 5.121 1.501 0.362 0.853 1.000 0.714 CB 0.700 8 residues pruned to eliminate duplicates Z: 17 11.629 1.757 0.516 0.627 0.875 0.688 CB 1.107 22 residues pruned to eliminate duplicates Z: 9 4.759 1.444 0.258 0.832 0.875 0.875 CB 0.795 9 residues pruned to eliminate duplicates Z: 10 6.376 1.512 0.415 0.499 1.000 0.667 CB 0.995 9 residues pruned to eliminate duplicates Z: 11 5.447 1.534 0.257 0.665 0.900 0.600 CB 0.852 11 residues pruned to eliminate duplicates Z: 9 6.347 1.618 0.580 0.568 0.750 0.750 CB 1.095 9 residues pruned to eliminate duplicates Z: 6 5.896 1.662 0.422 0.638 0.800 0.800 CB 1.226 7 residues pruned to eliminate duplicates Z: 8 6.566 1.486 0.363 0.686 0.857 0.714 CB 1.205 7 residues pruned to eliminate duplicates Z: 10 7.524 1.396 0.671 0.830 1.000 0.556 CB 0.808 10 residues pruned to eliminate duplicates Z: 13 7.285 1.291 0.661 0.724 0.917 0.667 CB 0.875 12 residues pruned to eliminate duplicates Z: 7 2.234 1.347 0.709 0.588 0.667 0.500 CB 0.546 7 residues pruned to eliminate duplicates Z: 23 9.515 1.617 0.431 0.500 0.773 0.409 CB 1.134 22 residues pruned to eliminate duplicates Z: 10 7.683 1.362 0.730 0.836 0.778 0.444 CB 1.046 10 residues pruned to eliminate duplicates Z: 10 8.085 1.361 0.633 0.870 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 6 3.700 1.461 0.631 0.604 0.600 0.400 N 1.048 6 residues pruned to eliminate duplicates Z: 21 16.550 1.766 0.587 0.645 0.950 0.550 CB 1.214 32 residues pruned to eliminate duplicates Z: 35 15.128 1.681 0.543 0.643 0.882 0.706 CB 0.992 35 residues pruned to eliminate duplicates Z: 38 16.629 1.729 0.612 0.614 0.865 0.622 CB 1.018 38 residues pruned to eliminate duplicates Z: 18 10.096 1.675 0.473 0.493 0.941 0.294 CB 1.062 18 residues pruned to eliminate duplicates Z: 20 13.133 1.728 0.561 0.611 0.842 0.526 CB 1.194 20 residues pruned to eliminate duplicates Z: 20 14.032 1.760 0.584 0.610 0.895 0.579 CB 1.162 20 residues pruned to eliminate duplicates Z: 20 16.033 1.766 0.695 0.626 0.947 0.632 CB 1.152 20 residues pruned to eliminate duplicates Z: 20 15.136 1.756 0.603 0.637 0.947 0.684 CB 1.146 20 residues pruned to eliminate duplicates Z: 45 20.177 1.730 0.648 0.611 0.909 0.659 CB 1.056 45 residues pruned to eliminate duplicates Z: 15 10.522 1.719 0.649 0.441 0.857 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 16 9.291 1.642 0.747 0.345 0.800 0.533 N 1.237 Z: 6 3.108 1.310 1.167 0.377 0.600 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 12 11.158 1.767 0.771 0.454 0.818 0.455 CB 1.377 12 residues pruned to eliminate duplicates Z: 16 9.375 1.695 0.580 0.334 0.867 0.467 CB 1.251 16 residues pruned to eliminate duplicates Z: 6 3.767 1.354 1.251 0.294 0.800 0.400 N 0.870 6 residues pruned to eliminate duplicates Z: 11 10.777 1.773 0.603 0.514 0.900 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 12 14.719 1.760 1.066 0.541 0.909 0.636 CB 1.290 12 residues pruned to eliminate duplicates Z: 6 3.370 1.345 0.486 0.394 0.800 0.600 O 1.055 6 residues pruned to eliminate duplicates Z: 16 11.081 1.765 0.808 0.365 0.800 0.533 CB 1.296 16 residues pruned to eliminate duplicates Z: 6 4.177 1.524 0.619 0.419 0.800 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 10 6.669 1.843 0.578 0.468 0.778 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 9 12.261 1.918 0.906 0.635 0.875 0.750 CB 1.194 9 residues pruned to eliminate duplicates Z: 10 12.324 1.771 0.964 0.602 0.778 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 22 17.332 1.779 0.694 0.509 0.905 0.571 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 5.909 1.440 1.260 0.426 1.000 0.800 N 0.877 6 residues pruned to eliminate duplicates Z: 12 16.527 1.755 0.938 0.653 1.000 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 11 14.291 1.789 0.960 0.686 0.800 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 11 3.475 1.661 0.370 0.139 0.800 0.300 CB 0.945 11 residues pruned to eliminate duplicates Z: 8 4.203 1.702 0.503 0.212 0.714 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 15 11.003 1.611 0.864 0.475 0.857 0.643 N 1.172 15 residues pruned to eliminate duplicates Z: 20 11.268 1.692 0.486 0.581 0.842 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 17 6.297 1.557 0.445 0.554 0.750 0.500 CB 0.885 38 residues pruned to eliminate duplicates Z: 19 12.504 1.586 0.553 0.514 0.944 0.611 CB 1.250 19 residues pruned to eliminate duplicates Z: 12 5.481 1.623 0.458 0.572 0.727 0.364 CB 0.896 Z: 15 9.958 1.613 0.426 0.842 0.857 0.357 CB 1.006 12 residues pruned to eliminate duplicates Z: 20 12.414 1.597 0.518 0.743 0.842 0.421 CB 1.123 15 residues pruned to eliminate duplicates Z: 19 13.978 1.623 0.496 0.856 1.000 0.556 CB 1.001 19 residues pruned to eliminate duplicates Z: 18 13.159 1.626 0.436 0.865 1.000 0.647 CB 1.002 18 residues pruned to eliminate duplicates Z: 14 7.635 1.626 0.271 0.530 0.923 0.538 CB 1.078 14 residues pruned to eliminate duplicates Z: 15 8.257 1.554 0.401 0.640 0.786 0.357 CB 1.132 15 residues pruned to eliminate duplicates Z: 28 15.648 1.669 0.563 0.591 0.815 0.407 CB 1.299 48 residues pruned to eliminate duplicates Z: 24 12.658 1.668 0.315 0.665 0.913 0.522 CB 1.131 24 residues pruned to eliminate duplicates Z: 12 9.595 1.648 0.617 0.658 0.818 0.364 CB 1.146 Z: 16 10.305 1.644 0.894 0.833 0.667 0.267 CB 0.962 12 residues pruned to eliminate duplicates Z: 19 16.483 1.630 0.708 0.890 0.944 0.333 CB 1.063 16 residues pruned to eliminate duplicates Z: 11 11.743 1.672 0.990 0.818 0.800 0.500 CB 1.059 11 residues pruned to eliminate duplicates Z: 12 10.345 1.655 0.569 0.802 0.818 0.545 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 10.555 1.648 0.885 0.725 0.750 0.417 CB 1.068 13 residues pruned to eliminate duplicates Z: 29 13.332 1.668 0.580 0.670 0.786 0.357 CB 1.040 19 residues pruned to eliminate duplicates Z: 20 15.034 1.613 0.698 0.830 0.842 0.526 CB 1.124 20 residues pruned to eliminate duplicates Z: 13 14.901 1.876 0.703 0.510 1.000 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 13 13.462 1.755 0.796 0.439 0.917 0.417 N 1.433 14 residues pruned to eliminate duplicates Z: 12 6.155 1.123 0.615 0.577 1.000 0.636 O 0.950 12 residues pruned to eliminate duplicates Z: 12 14.524 1.962 0.641 0.639 1.000 0.818 CB 1.194 12 residues pruned to eliminate duplicates Z: 19 11.877 1.853 0.389 0.525 0.889 0.667 CB 1.194 19 residues pruned to eliminate duplicates Z: 19 9.945 1.808 0.368 0.462 0.889 0.722 CB 1.108 19 residues pruned to eliminate duplicates Z: 13 9.490 1.891 0.336 0.469 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 20 8.833 1.825 0.173 0.389 0.895 0.632 CB 1.189 19 residues pruned to eliminate duplicates Z: 8 2.544 1.292 0.189 0.444 0.857 0.714 CB 0.773 5 residues pruned to eliminate duplicates 6 1.029 1.418 -0.211 0.611 0.800 0.400 CB 0.463 ? Z: 14 7.031 1.607 0.280 0.768 0.923 0.692 CB 0.810 14 residues pruned to eliminate duplicates Z: 21 6.968 1.656 0.266 0.407 0.750 0.350 CB 1.092 24 residues pruned to eliminate duplicates Z: 23 15.099 1.578 0.566 0.835 0.955 0.773 CB 1.022 23 residues pruned to eliminate duplicates Z: 17 13.804 1.714 0.431 0.767 1.000 0.938 CB 1.111 17 residues pruned to eliminate duplicates Z: 11 10.261 1.717 0.419 0.703 1.000 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 38 13.429 1.767 0.300 0.540 0.838 0.622 CB 1.102 38 residues pruned to eliminate duplicates Z: 13 10.963 1.692 0.619 0.728 1.000 0.583 CB 0.941 13 residues pruned to eliminate duplicates Z: 12 8.155 1.625 0.660 0.626 0.909 0.636 CB 0.890 12 residues pruned to eliminate duplicates Z: 15 13.841 1.654 0.591 0.726 0.929 0.857 CB 1.235 15 residues pruned to eliminate duplicates Z: 31 15.301 1.653 0.787 0.528 0.867 0.633 CB 1.061 70 residues pruned to eliminate duplicates Z: 15 9.961 1.646 0.797 0.725 0.857 0.643 CB 0.857 Z: 22 13.602 1.592 0.705 0.813 0.810 0.762 CB 1.028 17 residues pruned to eliminate duplicates Z: 16 17.738 1.657 0.833 0.787 0.933 0.733 CB 1.255 20 residues pruned to eliminate duplicates Z: 22 15.068 1.599 0.725 0.836 0.857 0.667 CB 1.041 16 residues pruned to eliminate duplicates Z: 19 16.309 1.697 0.682 0.885 0.944 0.833 CB 1.030 20 residues pruned to eliminate duplicates Z: 18 18.580 1.666 0.709 0.884 0.941 0.824 CB 1.216 22 residues pruned to eliminate duplicates Z: 18 15.180 1.689 0.878 0.811 0.882 0.588 CB 1.004 18 residues pruned to eliminate duplicates Z: 18 15.373 1.718 0.816 0.834 0.882 0.647 CB 1.016 18 residues pruned to eliminate duplicates Z: 15 11.212 1.594 1.066 0.603 0.786 0.286 CB 1.050 15 residues pruned to eliminate duplicates Z: 7 3.347 1.413 0.478 0.190 0.833 0.167 CB 1.138 Z: 6 6.658 1.566 0.591 0.623 1.000 0.600 CB 1.064 7 residues pruned to eliminate duplicates Z: 17 10.277 1.803 0.621 0.360 0.938 0.625 CB 1.090 23 residues pruned to eliminate duplicates Z: 16 10.035 1.748 0.801 0.357 0.867 0.533 CB 1.108 21 residues pruned to eliminate duplicates Z: 8 3.439 1.107 0.533 0.525 0.857 0.714 CA 0.872 8 residues pruned to eliminate duplicates Z: 11 9.409 1.781 0.618 0.423 0.900 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 15 8.918 1.864 0.521 0.392 0.786 0.429 CB 1.199 15 residues pruned to eliminate duplicates Z: 6 6.596 1.581 0.610 0.441 1.000 0.200 O 1.232 6 residues pruned to eliminate duplicates Z: 16 6.825 1.811 0.749 0.313 0.800 0.267 CB 0.855 16 residues pruned to eliminate duplicates Z: 12 3.513 1.695 0.527 0.134 0.545 0.182 CB 1.183 12 residues pruned to eliminate duplicates Z: 10 5.013 1.965 0.321 0.177 0.778 0.556 CB 1.222 10 residues pruned to eliminate duplicates Z: 36 14.468 1.807 0.668 0.503 0.886 0.686 CB 0.914 36 residues pruned to eliminate duplicates Z: 21 7.314 1.798 0.735 0.313 0.750 0.500 CB 0.860 21 residues pruned to eliminate duplicates Z: 11 3.744 1.880 0.628 0.257 0.700 0.400 CB 0.730 11 residues pruned to eliminate duplicates Z: 17 9.480 1.861 0.644 0.476 0.875 0.688 CB 0.907 17 residues pruned to eliminate duplicates Z: 18 8.216 1.688 0.542 0.449 0.941 0.824 CB 0.857 18 residues pruned to eliminate duplicates Z: 22 12.063 1.729 0.632 0.565 0.857 0.762 CB 1.022 22 residues pruned to eliminate duplicates Z: 12 9.853 1.782 0.674 0.581 1.000 0.909 CB 0.921 12 residues pruned to eliminate duplicates Z: 21 11.133 1.701 0.407 0.615 0.950 0.800 CB 0.982 21 residues pruned to eliminate duplicates Z: 25 13.663 1.752 0.589 0.583 0.917 0.708 CB 1.009 25 residues pruned to eliminate duplicates Z: 22 15.337 1.758 0.685 0.659 0.905 0.714 CB 1.077 22 residues pruned to eliminate duplicates Z: 16 11.449 1.766 0.687 0.489 0.933 0.667 CB 1.074 16 residues pruned to eliminate duplicates Z: 13 12.342 1.711 0.647 0.561 0.833 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 6 2.828 1.168 0.639 0.345 1.000 0.200 N 0.782 6 residues pruned to eliminate duplicates Z: 11 10.343 1.749 0.513 0.501 0.800 0.300 CB 1.543 11 residues pruned to eliminate duplicates Z: 12 14.154 1.727 0.731 0.493 1.000 0.273 CB 1.438 12 residues pruned to eliminate duplicates Z: 6 6.766 1.531 1.150 0.437 1.000 0.800 CA 0.981 Z: 16 9.211 1.778 0.525 0.427 0.733 0.600 CB 1.290 22 residues pruned to eliminate duplicates Z: 17 12.418 1.856 0.426 0.566 0.875 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 21 11.180 1.836 0.432 0.602 0.800 0.700 CB 1.078 24 residues pruned to eliminate duplicates Z: 6 3.896 1.769 0.294 0.456 0.800 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 15 13.742 1.835 0.564 0.576 0.857 0.571 CB 1.388 15 residues pruned to eliminate duplicates Z: 18 16.872 1.881 0.588 0.730 1.000 0.941 CB 1.114 19 residues pruned to eliminate duplicates Z: 11 7.155 1.596 0.338 0.903 1.000 0.900 CB 0.755 11 residues pruned to eliminate duplicates Z: 27 13.711 1.730 0.609 0.521 0.846 0.654 CB 1.117 27 residues pruned to eliminate duplicates Z: 9 9.283 1.689 0.647 0.810 0.875 0.750 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 9.638 1.661 0.605 0.830 1.000 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 9.413 1.800 0.669 0.646 1.000 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 7.224 1.695 0.532 0.643 0.833 0.500 N 1.192 7 residues pruned to eliminate duplicates Z: 9 9.066 1.667 0.506 0.868 1.000 0.750 CB 0.933 9 residues pruned to eliminate duplicates 700 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 10 E: 31 F: 38 G: 7 H: 37 I: 7 J: 8 K: 10 L: 22 M: 22 N: 46 O: 33 P: 108 Q: 7 R: 23 S: 10 T: 12 U: 52 V: 21 W: 21 X: 17 Y: 101 Z: 13 Z: 21 CC for partial structure against native data = 34.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2801 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 762 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.303 1.879 0.669 0.753 0.917 0.750 CB 1.307 B: 18 10.917 1.815 0.539 0.588 0.882 0.706 CB 0.987 12 residues pruned to eliminate duplicates C: 17 11.599 1.764 0.612 0.524 0.875 0.625 CB 1.138 D: 6 10.137 1.977 0.449 0.539 1.000 0.600 CB 1.523 E: 10 11.143 1.828 0.730 0.622 0.889 0.667 CB 1.177 F: 8 17.395 1.862 0.939 0.802 1.000 1.000 CB 1.398 G: 10 6.407 1.809 0.059 0.553 1.000 0.556 CB 1.059 10 residues pruned to eliminate duplicates H: 18 11.401 1.748 0.886 0.482 0.824 0.529 CB 1.037 18 residues pruned to eliminate duplicates I: 11 10.648 1.863 0.637 0.686 0.900 0.800 CB 1.035 J: 9 8.332 1.856 0.995 0.390 0.750 0.500 CB 1.192 K: 6 5.906 1.735 0.074 0.617 1.000 0.600 CB 1.268 L: 23 12.775 1.790 0.628 0.494 0.727 0.500 CB 1.293 15 residues pruned to eliminate duplicates M: 12 12.148 1.760 0.864 0.590 0.909 0.818 CB 1.126 N: 10 7.755 1.898 0.056 0.601 0.889 0.778 CB 1.318 O: 15 18.851 1.728 0.648 0.877 0.929 0.857 N 1.383 P: 12 11.419 1.678 0.830 0.629 0.909 0.727 CB 1.092 Q: 14 16.087 1.755 0.470 0.922 1.000 1.000 CB 1.216 R: 17 10.527 1.802 0.243 0.595 0.875 0.625 CB 1.226 S: 9 8.921 1.912 0.176 0.634 0.875 0.625 N 1.414 10 residues pruned to eliminate duplicates T: 8 8.131 1.895 0.456 0.703 0.857 0.857 CB 1.080 U: 7 5.482 1.596 0.378 0.519 0.833 0.667 N 1.199 V: 17 16.237 1.879 0.604 0.584 1.000 0.750 CB 1.243 15 residues pruned to eliminate duplicates W: 10 12.141 1.775 0.824 0.553 0.889 0.667 CB 1.335 X: 14 19.045 1.900 0.909 0.745 0.923 0.769 CB 1.268 Y: 12 13.473 1.847 0.634 0.586 1.000 0.727 CB 1.239 14 residues pruned to eliminate duplicates Z: 12 8.494 1.720 0.774 0.443 0.818 0.636 CB 1.087 10 residues pruned to eliminate duplicates Z: 8 4.231 1.602 0.163 0.536 1.000 0.714 N 0.829 10 residues pruned to eliminate duplicates Z: 14 11.334 1.843 0.580 0.541 0.923 0.538 CB 1.123 Z: 21 10.544 1.642 0.447 0.383 0.900 0.450 CB 1.249 12 residues pruned to eliminate duplicates Z: 14 9.245 1.870 0.439 0.562 0.769 0.385 CB 1.167 Z: 13 12.808 1.703 0.494 0.772 0.917 0.667 CB 1.246 Z: 19 10.378 1.709 0.621 0.540 0.778 0.611 CB 1.091 Z: 6 2.127 1.484 0.303 0.825 0.800 0.600 CB 0.464 Z: 18 10.545 1.764 0.678 0.389 0.824 0.529 N 1.179 Z: 9 7.802 1.849 0.280 0.719 0.875 0.875 CB 1.093 Z: 15 13.968 1.767 0.836 0.527 0.857 0.643 CB 1.308 15 residues pruned to eliminate duplicates Z: 15 11.681 1.782 0.424 0.635 0.929 0.571 CB 1.167 10 residues pruned to eliminate duplicates Z: 15 7.556 1.733 0.556 0.357 0.786 0.500 CB 1.112 Z: 7 5.970 1.684 0.780 0.805 0.667 0.500 CB 0.935 Z: 10 8.437 1.477 0.387 0.884 1.000 0.889 CB 0.991 Z: 12 16.873 1.711 0.856 0.900 1.000 0.636 CB 1.144 Z: 14 16.078 1.829 0.455 0.895 1.000 0.846 CB 1.201 16 residues pruned to eliminate duplicates Z: 8 7.016 1.739 0.286 0.770 1.000 0.714 CB 0.933 Z: 20 10.837 1.804 0.467 0.583 1.000 0.684 CB 0.868 Z: 14 15.876 1.745 0.634 0.907 0.923 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 37 23.439 1.833 0.643 0.660 0.944 0.667 CB 1.185 16 residues pruned to eliminate duplicates Z: 11 8.292 1.721 0.731 0.375 0.800 0.400 CB 1.258 Z: 22 21.650 1.759 0.582 0.891 1.000 0.810 CB 1.220 7 residues pruned to eliminate duplicates Z: 10 7.087 1.617 0.623 0.742 0.889 0.556 CB 0.815 10 residues pruned to eliminate duplicates Z: 16 6.257 1.559 0.491 0.360 0.733 0.667 CB 1.103 Z: 14 12.319 1.825 0.402 0.575 1.000 0.769 CB 1.242 Z: 11 9.560 1.676 0.465 0.875 0.900 0.800 CB 0.995 11 residues pruned to eliminate duplicates Z: 26 12.890 1.682 0.663 0.495 0.920 0.640 CB 1.007 26 residues pruned to eliminate duplicates Z: 36 18.308 1.766 0.520 0.548 0.914 0.714 CB 1.203 19 residues pruned to eliminate duplicates Z: 8 11.198 1.793 0.548 0.891 1.000 0.857 CB 1.096 8 residues pruned to eliminate duplicates Z: 20 9.547 1.711 0.526 0.322 0.842 0.526 CB 1.212 Z: 12 15.297 1.743 0.785 0.893 1.000 0.727 CB 1.064 12 residues pruned to eliminate duplicates Z: 8 15.062 1.929 0.969 0.695 0.857 0.714 CA 1.464 8 residues pruned to eliminate duplicates Z: 13 18.657 1.865 0.574 0.899 1.000 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 8 5.734 1.507 0.742 0.587 0.714 0.286 CB 1.064 Z: 36 17.162 1.744 0.560 0.619 0.829 0.714 CB 1.149 36 residues pruned to eliminate duplicates Z: 12 10.569 1.723 0.562 0.530 0.909 0.455 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 14.590 1.801 0.658 0.868 0.900 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 17.063 1.761 0.649 0.912 1.000 0.900 CB 1.316 12 residues pruned to eliminate duplicates Z: 8 7.679 1.729 0.367 0.526 0.857 0.857 CA 1.396 8 residues pruned to eliminate duplicates Z: 12 10.260 1.667 0.765 0.527 0.909 0.545 CA 1.126 12 residues pruned to eliminate duplicates Z: 7 6.337 1.791 0.450 0.780 1.000 0.833 CB 0.778 Z: 8 10.449 1.850 0.411 0.692 1.000 1.000 CB 1.270 Z: 12 13.496 1.895 0.589 0.591 1.000 0.636 CB 1.238 14 residues pruned to eliminate duplicates Z: 10 10.049 1.676 0.572 0.858 0.778 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 18 15.003 1.704 0.855 0.546 0.882 0.647 CB 1.247 18 residues pruned to eliminate duplicates Z: 17 12.488 1.752 0.836 0.459 0.812 0.625 CB 1.246 17 residues pruned to eliminate duplicates Z: 9 8.229 1.661 0.414 0.790 0.875 0.875 CB 1.098 9 residues pruned to eliminate duplicates Z: 12 13.096 1.786 0.708 0.594 0.909 0.727 CB 1.302 19 residues pruned to eliminate duplicates Z: 6 3.445 1.692 0.695 0.282 0.800 0.600 CB 0.859 Z: 8 12.862 1.787 0.819 0.672 0.857 0.714 O 1.489 9 residues pruned to eliminate duplicates Z: 8 9.718 1.840 0.577 0.848 0.857 0.714 CB 1.096 6 residues pruned to eliminate duplicates Z: 10 12.190 1.631 0.718 0.856 0.889 0.667 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 9.477 1.797 0.655 0.675 0.909 0.727 CB 0.900 12 residues pruned to eliminate duplicates Z: 10 9.600 1.614 0.802 0.565 0.778 0.667 CB 1.329 Z: 14 11.777 1.815 0.493 0.532 0.846 0.615 CB 1.380 19 residues pruned to eliminate duplicates Z: 9 10.914 1.754 0.386 0.867 1.000 1.000 CB 1.161 9 residues pruned to eliminate duplicates Z: 6 7.829 1.710 0.486 0.534 1.000 0.800 CB 1.332 Z: 15 11.189 1.883 0.360 0.543 0.857 0.643 CB 1.306 16 residues pruned to eliminate duplicates Z: 13 14.527 1.676 0.694 0.888 1.000 0.667 CB 1.065 13 residues pruned to eliminate duplicates Z: 11 6.143 1.767 0.460 0.381 0.700 0.400 CB 1.220 5 residues pruned to eliminate duplicates Z: 17 14.284 1.679 0.250 0.879 1.000 0.750 CB 1.234 Z: 18 15.908 1.841 0.510 0.688 0.941 0.647 CB 1.241 18 residues pruned to eliminate duplicates Z: 8 8.070 1.768 0.496 0.907 1.000 1.000 CB 0.820 8 residues pruned to eliminate duplicates Z: 10 6.171 1.694 0.143 0.430 0.889 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 28 11.596 1.744 0.492 0.427 0.815 0.481 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 7.728 1.576 0.517 0.567 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 16 10.378 1.837 0.285 0.501 0.800 0.667 CB 1.417 Z: 7 2.826 1.547 0.312 0.407 0.667 0.667 CB 0.940 Z: 8 7.255 1.458 0.937 0.557 0.714 0.429 O 1.287 Z: 11 6.958 1.667 0.191 0.719 0.800 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 4.370 1.525 0.199 0.440 0.857 0.571 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 4.658 1.539 0.235 0.387 1.000 0.429 CB 1.044 Z: 11 9.219 1.577 0.339 0.792 1.000 0.900 CB 1.069 11 residues pruned to eliminate duplicates Z: 8 2.801 1.584 0.084 0.305 0.857 0.429 CB 0.893 Z: 14 18.478 1.669 0.848 0.884 1.000 0.846 CB 1.200 Z: 8 6.950 1.691 0.498 0.890 1.000 1.000 CB 0.746 Z: 20 4.888 1.656 0.699 0.351 0.632 0.421 CB 0.741 19 residues pruned to eliminate duplicates Z: 22 19.247 1.718 0.875 0.847 1.000 0.667 CB 0.968 18 residues pruned to eliminate duplicates Z: 6 3.724 1.610 0.290 0.282 0.800 0.600 N 1.282 Z: 35 12.033 1.668 0.559 0.422 0.735 0.412 CB 1.171 35 residues pruned to eliminate duplicates Z: 13 11.095 1.832 0.490 0.511 0.917 0.583 CB 1.267 13 residues pruned to eliminate duplicates Z: 8 4.109 1.438 0.517 0.365 0.857 0.429 CB 0.960 Z: 22 18.406 1.635 0.597 0.860 0.952 0.762 CB 1.188 22 residues pruned to eliminate duplicates Z: 16 20.414 1.685 0.773 0.868 1.000 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 9 11.090 1.654 0.847 0.651 0.875 0.625 N 1.274 10 residues pruned to eliminate duplicates Z: 9 5.203 1.860 0.413 0.261 0.625 0.500 CB 1.473 8 residues pruned to eliminate duplicates Z: 12 9.164 1.655 0.442 0.762 0.909 0.545 CB 1.009 Z: 10 2.927 1.751 0.101 0.559 0.778 0.444 CB 0.614 9 residues pruned to eliminate duplicates Z: 18 11.993 1.662 0.374 0.857 0.882 0.647 CB 1.064 18 residues pruned to eliminate duplicates Z: 10 15.225 1.793 0.790 0.717 1.000 0.889 CB 1.300 12 residues pruned to eliminate duplicates Z: 24 16.364 1.708 0.749 0.528 0.913 0.609 CB 1.217 23 residues pruned to eliminate duplicates Z: 6 2.682 1.580 0.532 0.310 0.800 0.600 CB 0.765 Z: 14 6.289 1.579 0.290 0.398 0.923 0.308 CB 1.033 8 residues pruned to eliminate duplicates Z: 10 15.918 1.822 1.061 0.693 0.889 0.778 CB 1.333 10 residues pruned to eliminate duplicates Z: 12 12.769 1.731 0.868 0.626 0.909 0.818 CB 1.163 7 residues pruned to eliminate duplicates Z: 11 4.094 1.653 0.121 0.300 0.800 0.500 CB 1.091 11 residues pruned to eliminate duplicates Z: 8 7.490 1.809 0.025 0.659 1.000 0.714 CB 1.317 Z: 6 10.549 1.646 0.548 0.837 1.000 1.000 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 4.159 1.715 -0.159 0.682 0.857 0.571 CB 1.076 Z: 14 11.736 1.797 0.527 0.621 0.923 0.769 CB 1.146 13 residues pruned to eliminate duplicates Z: 8 6.162 1.751 0.527 0.404 0.857 0.571 CB 1.124 Z: 7 2.601 1.595 0.030 0.541 0.667 0.500 CB 0.932 Z: 10 12.173 1.627 0.806 0.908 1.000 0.778 CB 0.981 Z: 20 15.936 1.672 0.593 0.878 0.947 0.579 CB 1.051 20 residues pruned to eliminate duplicates Z: 17 14.198 1.628 0.432 0.788 1.000 0.750 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 9.089 1.469 0.954 0.784 0.875 0.500 CB 0.996 8 residues pruned to eliminate duplicates Z: 25 13.027 1.746 0.617 0.446 0.750 0.542 CB 1.327 25 residues pruned to eliminate duplicates Z: 18 10.211 1.834 0.560 0.421 0.824 0.588 CB 1.141 19 residues pruned to eliminate duplicates Z: 10 15.873 1.759 0.777 0.741 1.000 0.889 CB 1.365 Z: 11 9.199 1.738 0.433 0.773 0.900 0.800 CB 1.020 10 residues pruned to eliminate duplicates Z: 20 13.195 1.729 0.407 0.558 0.895 0.632 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 6.011 1.262 0.947 0.766 1.000 0.600 O 0.864 Z: 14 10.046 1.759 0.219 0.829 1.000 0.923 CB 0.978 14 residues pruned to eliminate duplicates Z: 6 12.791 1.687 0.788 0.876 1.000 1.000 CB 1.378 6 residues pruned to eliminate duplicates Z: 21 10.461 1.670 0.443 0.432 0.800 0.450 N 1.301 21 residues pruned to eliminate duplicates Z: 15 8.622 1.731 0.426 0.470 0.786 0.571 CB 1.226 9 residues pruned to eliminate duplicates Z: 8 6.271 1.615 0.091 0.834 1.000 0.857 CB 1.008 Z: 41 15.914 1.708 0.546 0.473 0.825 0.550 CB 1.187 33 residues pruned to eliminate duplicates Z: 8 8.688 1.688 0.704 0.563 1.000 0.714 CB 1.074 7 residues pruned to eliminate duplicates Z: 17 12.382 1.861 0.372 0.570 0.938 0.750 CB 1.208 15 residues pruned to eliminate duplicates Z: 21 13.325 1.679 0.624 0.509 0.900 0.450 CB 1.203 10 residues pruned to eliminate duplicates Z: 16 7.144 1.562 0.353 0.463 0.933 0.467 CB 0.971 10 residues pruned to eliminate duplicates Z: 10 9.942 1.699 0.573 0.466 0.889 0.556 N 1.443 10 residues pruned to eliminate duplicates Z: 10 5.648 1.658 0.398 0.839 1.000 0.667 CB 0.606 10 residues pruned to eliminate duplicates Z: 11 16.246 1.728 0.705 0.893 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 2.501 1.438 0.726 0.489 0.800 0.600 CB 0.570 Z: 8 6.806 1.792 0.877 0.541 0.714 0.571 CB 1.028 Z: 15 9.340 1.731 0.261 0.814 1.000 0.857 CB 0.871 15 residues pruned to eliminate duplicates Z: 9 13.179 1.762 0.592 0.889 1.000 1.000 CB 1.196 9 residues pruned to eliminate duplicates Z: 13 18.387 1.687 1.064 0.781 0.917 0.917 CB 1.298 13 residues pruned to eliminate duplicates Z: 6 3.192 1.318 -0.049 0.814 1.000 0.400 CB 0.867 Z: 14 12.585 1.641 0.776 0.838 0.846 0.462 CB 1.058 13 residues pruned to eliminate duplicates Z: 16 13.732 1.827 0.446 0.600 1.000 0.800 CB 1.220 21 residues pruned to eliminate duplicates Z: 17 14.675 1.706 0.551 0.899 0.875 0.562 CB 1.132 17 residues pruned to eliminate duplicates Z: 18 14.248 1.660 0.469 0.836 0.941 0.471 CB 1.127 17 residues pruned to eliminate duplicates Z: 14 11.655 1.735 0.557 0.840 0.923 0.692 CB 0.968 14 residues pruned to eliminate duplicates Z: 28 12.065 1.755 0.425 0.407 0.852 0.556 CB 1.201 6 residues pruned to eliminate duplicates Z: 14 12.604 1.852 0.731 0.622 0.923 0.769 CB 1.052 14 residues pruned to eliminate duplicates Z: 25 18.901 1.757 0.803 0.637 0.917 0.792 CB 1.169 25 residues pruned to eliminate duplicates Z: 14 4.486 1.676 0.656 0.115 0.692 0.308 CB 1.053 Z: 12 12.001 1.708 0.745 0.858 0.727 0.455 CB 1.229 12 residues pruned to eliminate duplicates Z: 7 2.600 1.624 0.082 0.206 0.833 0.333 CB 1.027 Z: 6 4.342 1.653 0.669 0.869 1.000 1.000 CB 0.514 Z: 12 20.009 1.902 0.832 0.728 1.000 1.000 CB 1.410 12 residues pruned to eliminate duplicates Z: 14 20.861 1.841 0.856 0.746 1.000 0.846 CB 1.359 14 residues pruned to eliminate duplicates Z: 9 6.915 1.674 0.525 0.760 0.750 0.500 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 3.488 1.212 0.055 0.828 1.000 0.800 N 0.919 Z: 11 10.883 1.413 0.741 0.854 0.900 0.900 O 1.148 11 residues pruned to eliminate duplicates Z: 21 17.868 1.686 0.691 0.879 1.000 0.600 CB 1.016 21 residues pruned to eliminate duplicates Z: 8 6.652 1.619 0.758 0.426 0.857 0.714 CB 1.113 6 residues pruned to eliminate duplicates Z: 12 4.260 1.518 0.090 0.462 0.909 0.727 CB 0.888 Z: 21 10.455 1.691 0.668 0.558 0.750 0.650 CB 1.044 21 residues pruned to eliminate duplicates Z: 12 6.384 1.657 0.463 0.451 0.727 0.636 CB 1.149 Z: 8 7.426 1.504 0.406 0.785 0.857 0.857 CB 1.205 Z: 16 17.701 1.635 0.721 0.855 0.867 0.400 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 10.968 1.576 0.399 0.820 1.000 0.818 CB 1.137 12 residues pruned to eliminate duplicates Z: 18 10.429 1.838 0.338 0.365 0.882 0.412 CB 1.349 16 residues pruned to eliminate duplicates Z: 22 7.095 1.669 0.456 0.348 0.714 0.429 CB 1.052 22 residues pruned to eliminate duplicates Z: 22 6.833 1.565 0.245 0.417 0.810 0.476 CB 1.032 21 residues pruned to eliminate duplicates Z: 8 4.694 1.431 0.235 0.549 1.000 0.714 O 0.957 7 residues pruned to eliminate duplicates Z: 22 16.113 1.664 0.739 0.765 0.810 0.476 CB 1.186 20 residues pruned to eliminate duplicates Z: 10 5.326 1.808 0.012 0.495 0.889 0.444 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 4.791 1.967 -0.259 0.878 1.000 1.000 CB 0.973 Z: 9 4.770 1.696 0.299 0.471 0.875 0.625 CB 0.901 Z: 7 6.190 1.675 0.294 0.650 0.833 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 23 12.029 1.663 0.527 0.503 0.909 0.727 CB 1.107 21 residues pruned to eliminate duplicates Z: 33 17.644 1.739 0.638 0.497 0.844 0.594 CB 1.302 37 residues pruned to eliminate duplicates Z: 6 3.837 1.377 0.839 0.523 0.800 0.400 CB 0.828 Z: 7 4.060 1.681 0.198 0.374 0.667 0.500 CB 1.412 Z: 19 12.000 1.795 0.455 0.605 1.000 0.556 CB 0.980 19 residues pruned to eliminate duplicates Z: 15 5.540 1.760 0.207 0.377 0.786 0.643 CB 1.011 15 residues pruned to eliminate duplicates Z: 21 14.678 1.764 0.809 0.504 0.850 0.600 CB 1.205 21 residues pruned to eliminate duplicates Z: 10 3.842 1.589 0.436 0.663 0.778 0.667 CB 0.620 6 residues pruned to eliminate duplicates Z: 7 4.587 1.335 0.469 0.599 1.000 0.667 N 0.869 Z: 12 6.361 1.764 0.249 0.458 0.727 0.455 CB 1.250 13 residues pruned to eliminate duplicates Z: 9 12.519 1.646 0.811 0.859 1.000 0.750 CB 1.092 9 residues pruned to eliminate duplicates Z: 15 4.809 1.429 0.600 0.312 0.714 0.357 CB 0.970 Z: 12 13.351 1.522 0.555 0.856 1.000 0.818 CB 1.255 12 residues pruned to eliminate duplicates Z: 12 13.094 1.680 0.435 0.868 1.000 0.636 CB 1.197 13 residues pruned to eliminate duplicates Z: 9 8.081 1.856 0.432 0.626 0.750 0.750 CB 1.273 6 residues pruned to eliminate duplicates Z: 16 5.725 1.701 -0.005 0.291 0.867 0.400 CB 1.273 Z: 8 2.888 1.693 0.219 0.193 0.714 0.143 N 1.069 8 residues pruned to eliminate duplicates Z: 21 17.319 1.697 0.524 0.868 1.000 0.850 CB 1.094 21 residues pruned to eliminate duplicates Z: 7 6.198 1.756 0.645 0.863 1.000 0.833 CB 0.643 Z: 9 11.182 1.880 0.621 0.757 0.875 0.875 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 2.009 1.422 -0.228 0.494 1.000 0.800 CB 0.822 Z: 6 2.939 1.374 0.112 0.465 0.800 0.600 O 1.114 Z: 10 7.478 1.899 0.302 0.527 1.000 0.667 CB 0.982 10 residues pruned to eliminate duplicates Z: 11 3.764 1.428 0.176 0.231 0.900 0.500 O 1.078 11 residues pruned to eliminate duplicates Z: 7 4.348 1.592 0.618 0.827 0.833 0.500 CB 0.623 Z: 10 8.000 1.728 0.557 0.486 0.889 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 10.067 1.862 0.504 0.752 0.909 0.636 CB 0.953 12 residues pruned to eliminate duplicates Z: 6 8.706 1.725 0.906 0.641 0.800 0.800 N 1.297 Z: 9 2.499 1.512 0.363 0.247 0.750 0.250 CB 0.765 Z: 12 9.511 1.741 0.651 0.556 0.909 0.545 CB 1.040 12 residues pruned to eliminate duplicates Z: 16 10.335 1.745 0.705 0.467 0.867 0.533 CB 1.071 16 residues pruned to eliminate duplicates Z: 14 12.894 1.842 0.423 0.667 0.923 0.615 CB 1.267 15 residues pruned to eliminate duplicates Z: 16 4.243 1.506 0.485 0.304 0.733 0.467 CB 0.831 Z: 12 7.232 1.512 0.471 0.370 1.000 0.455 CB 1.126 8 residues pruned to eliminate duplicates Z: 7 7.240 1.574 0.333 0.721 1.000 0.500 CB 1.153 7 residues pruned to eliminate duplicates 7 1.654 1.578 0.062 0.434 0.500 0.500 CB 0.863 ? Z: 12 9.123 1.667 0.497 0.816 0.909 0.818 CB 0.921 12 residues pruned to eliminate duplicates Z: 23 21.312 1.709 0.592 0.863 1.000 0.727 CB 1.225 23 residues pruned to eliminate duplicates Z: 13 14.006 1.892 0.810 0.580 0.917 0.500 N 1.192 13 residues pruned to eliminate duplicates Z: 12 3.355 1.620 0.044 0.397 0.818 0.545 CB 0.815 Z: 20 8.262 1.560 0.357 0.478 1.000 0.737 CB 0.915 16 residues pruned to eliminate duplicates Z: 13 11.026 1.668 0.569 0.610 0.917 0.667 CB 1.195 11 residues pruned to eliminate duplicates Z: 10 6.447 1.592 0.435 0.635 1.000 0.889 CB 0.829 7 residues pruned to eliminate duplicates Z: 7 4.924 1.593 0.340 0.646 1.000 0.667 CB 0.822 Z: 21 12.135 1.751 0.585 0.539 0.800 0.350 CB 1.176 17 residues pruned to eliminate duplicates Z: 15 9.392 1.706 0.489 0.440 0.786 0.429 O 1.338 16 residues pruned to eliminate duplicates Z: 10 3.920 1.547 0.488 0.345 0.667 0.444 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 3.764 1.136 0.478 0.523 1.000 0.429 N 0.828 Z: 21 6.771 1.654 0.706 0.402 0.750 0.550 CB 0.793 Z: 9 3.970 1.587 0.503 0.257 0.625 0.500 CB 1.244 Z: 6 3.426 1.785 0.451 0.300 0.600 0.400 N 1.233 Z: 9 7.967 1.752 0.312 0.727 0.875 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 20 12.904 1.716 0.538 0.540 0.895 0.684 CB 1.205 19 residues pruned to eliminate duplicates Z: 12 22.315 1.867 0.888 0.907 1.000 1.000 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 16.728 1.774 0.738 0.901 1.000 0.900 CB 1.224 11 residues pruned to eliminate duplicates Z: 8 2.348 1.243 0.759 0.282 0.571 0.571 N 0.908 Z: 6 5.730 1.432 0.918 0.474 0.800 0.600 CB 1.196 Z: 7 10.201 1.583 0.734 0.881 1.000 1.000 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 5.465 1.385 0.215 0.869 1.000 1.000 CB 0.839 Z: 14 5.444 1.685 0.178 0.461 0.846 0.692 CB 0.936 14 residues pruned to eliminate duplicates Z: 8 3.537 1.572 0.302 0.482 0.714 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 18 16.965 1.641 0.746 0.825 0.882 0.706 CB 1.228 18 residues pruned to eliminate duplicates Z: 8 7.298 1.628 0.298 0.654 0.857 0.571 CB 1.320 14 residues pruned to eliminate duplicates Z: 14 9.898 1.708 0.314 0.822 1.000 0.769 CB 0.926 14 residues pruned to eliminate duplicates Z: 8 5.831 1.690 0.478 0.892 1.000 1.000 CB 0.634 7 residues pruned to eliminate duplicates Z: 11 9.287 1.671 0.058 0.909 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 7 4.597 1.457 0.583 0.640 0.667 0.500 O 1.071 7 residues pruned to eliminate duplicates Z: 6 3.993 1.446 0.709 0.744 0.800 0.600 CB 0.726 Z: 18 11.016 1.663 0.480 0.775 0.706 0.471 CB 1.207 18 residues pruned to eliminate duplicates Z: 7 3.931 1.484 0.154 0.350 1.000 0.500 CB 1.102 Z: 18 13.451 1.706 0.583 0.642 0.882 0.765 CB 1.198 17 residues pruned to eliminate duplicates Z: 9 5.146 1.641 0.316 0.353 0.750 0.375 CB 1.318 9 residues pruned to eliminate duplicates Z: 15 8.470 1.731 0.628 0.426 0.714 0.643 CB 1.214 19 residues pruned to eliminate duplicates Z: 9 3.533 1.444 0.090 0.304 0.750 0.500 C 1.316 Z: 7 2.105 1.631 0.323 0.331 0.833 0.333 CB 0.575 Z: 15 6.668 1.520 0.618 0.390 0.714 0.429 N 1.140 Z: 16 9.880 1.829 0.234 0.560 0.800 0.400 CB 1.332 16 residues pruned to eliminate duplicates Z: 28 22.086 1.826 0.619 0.753 0.926 0.741 CB 1.240 28 residues pruned to eliminate duplicates Z: 24 15.409 1.757 0.669 0.608 0.826 0.609 CB 1.196 24 residues pruned to eliminate duplicates Z: 15 7.784 1.784 0.539 0.440 0.857 0.571 CB 0.940 19 residues pruned to eliminate duplicates Z: 9 4.248 1.530 0.382 0.410 0.750 0.625 CB 1.041 Z: 11 9.053 1.516 0.393 0.803 1.000 0.600 CB 1.040 Z: 6 2.057 1.501 -0.165 0.441 0.600 0.600 CA 1.300 5 residues pruned to eliminate duplicates Z: 8 7.277 1.715 0.177 0.842 1.000 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 18 9.086 1.865 0.188 0.410 0.882 0.529 CB 1.239 18 residues pruned to eliminate duplicates Z: 9 4.203 1.673 -0.058 0.350 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 4.565 1.858 0.585 0.295 0.875 0.500 CB 0.788 9 residues pruned to eliminate duplicates Z: 7 3.445 1.552 0.934 0.375 0.667 0.500 CB 0.804 Z: 12 7.884 1.516 0.650 0.370 0.909 0.727 O 1.202 12 residues pruned to eliminate duplicates Z: 13 4.995 1.652 0.294 0.409 0.667 0.500 CB 1.112 Z: 8 3.316 1.545 0.038 0.593 0.857 0.571 CB 0.834 Z: 14 8.385 1.668 0.491 0.568 0.846 0.615 CB 1.035 17 residues pruned to eliminate duplicates Z: 7 3.210 1.385 -0.039 0.549 1.000 0.500 N 0.940 Z: 10 9.436 1.619 0.552 0.639 0.778 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 10 15.272 1.769 0.610 0.898 1.000 0.889 CB 1.278 10 residues pruned to eliminate duplicates Z: 19 10.472 1.688 0.648 0.362 0.889 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 6 2.112 1.476 0.095 0.351 0.600 0.400 N 1.145 Z: 6 4.154 1.597 0.529 0.324 1.000 0.400 CB 0.923 Z: 6 3.337 1.491 0.290 0.328 0.800 0.600 N 1.171 Z: 9 7.212 1.626 0.403 0.862 1.000 0.875 CB 0.821 9 residues pruned to eliminate duplicates Z: 9 5.726 1.414 0.227 0.589 1.000 0.625 N 1.072 Z: 16 7.290 1.714 0.476 0.410 0.733 0.467 N 1.116 16 residues pruned to eliminate duplicates Z: 14 10.072 1.793 0.514 0.515 0.769 0.769 CB 1.317 27 residues pruned to eliminate duplicates Z: 9 10.557 1.660 0.775 0.740 0.875 0.875 CB 1.168 12 residues pruned to eliminate duplicates Z: 10 3.531 1.597 0.096 0.330 0.667 0.333 N 1.216 Z: 6 4.544 1.526 0.654 0.820 0.800 0.400 CB 0.762 Z: 9 13.067 1.823 0.551 0.719 1.000 0.875 CB 1.341 10 residues pruned to eliminate duplicates Z: 14 8.980 1.548 0.491 0.691 0.846 0.615 CB 1.071 14 residues pruned to eliminate duplicates Z: 11 9.299 1.699 0.234 0.900 1.000 0.700 CB 1.003 Z: 10 9.723 1.733 0.760 0.563 0.889 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 6 3.572 1.521 0.359 0.580 0.800 0.400 CB 0.895 6 residues pruned to eliminate duplicates Z: 7 3.285 1.474 0.549 0.890 1.000 1.000 CB 0.423 Z: 6 4.581 1.503 0.137 0.748 1.000 0.600 CB 0.961 Z: 9 24.644 2.056 1.043 0.872 1.000 1.000 CB 1.512 9 residues pruned to eliminate duplicates Z: 8 5.015 1.502 0.758 0.761 0.857 0.571 CB 0.665 7 residues pruned to eliminate duplicates Z: 6 4.571 1.323 0.447 0.833 0.800 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 10 4.439 1.539 0.205 0.450 0.778 0.444 CB 1.080 Z: 7 4.793 1.596 0.814 0.473 0.833 0.500 CB 0.833 7 residues pruned to eliminate duplicates Z: 14 14.193 1.820 0.623 0.615 1.000 0.615 CB 1.196 16 residues pruned to eliminate duplicates Z: 12 5.069 1.569 0.447 0.417 0.727 0.636 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 5.314 1.654 0.557 0.378 1.000 0.800 CB 1.050 Z: 11 8.295 1.581 0.686 0.629 0.800 0.700 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 3.484 1.452 0.621 0.316 1.000 0.600 CB 0.811 Z: 11 9.260 1.879 0.298 0.524 0.900 0.300 CB 1.302 11 residues pruned to eliminate duplicates Z: 11 14.390 1.714 0.743 0.922 1.000 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 11 3.027 1.327 0.252 0.366 0.700 0.600 CB 0.951 Z: 17 6.783 1.634 0.556 0.321 0.812 0.375 CB 1.000 9 residues pruned to eliminate duplicates Z: 16 7.082 1.559 0.364 0.386 0.867 0.600 CB 1.120 Z: 10 3.763 1.452 0.389 0.309 0.889 0.444 N 0.865 9 residues pruned to eliminate duplicates Z: 18 16.542 1.655 0.708 0.838 0.941 0.647 CB 1.127 18 residues pruned to eliminate duplicates 6 0.656 1.645 -0.127 0.294 0.400 0.400 CB 0.644 ? 7 0.954 1.443 0.799 0.196 0.333 0.167 CB 0.647 ? Z: 45 15.133 1.735 0.427 0.447 0.841 0.477 CB 1.157 45 residues pruned to eliminate duplicates Z: 24 13.132 1.786 0.296 0.582 0.913 0.609 CB 1.198 29 residues pruned to eliminate duplicates Z: 7 2.560 1.474 0.606 0.261 0.667 0.500 C 0.870 Z: 10 4.125 1.698 1.014 0.232 0.778 0.333 CB 0.706 8 residues pruned to eliminate duplicates Z: 12 4.364 1.531 0.168 0.344 0.727 0.545 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 5.394 1.499 0.763 0.804 0.833 0.667 CB 0.767 7 residues pruned to eliminate duplicates Z: 9 3.361 1.622 -0.010 0.287 0.875 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 22 15.119 1.622 0.870 0.534 0.905 0.571 CB 1.163 12 residues pruned to eliminate duplicates Z: 7 5.481 1.556 0.623 0.508 0.833 0.667 N 1.055 Z: 11 3.752 1.494 0.240 0.330 0.800 0.200 CB 0.964 10 residues pruned to eliminate duplicates Z: 9 14.465 1.894 1.120 0.767 0.875 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 27 13.672 1.714 0.806 0.493 0.769 0.500 N 1.134 27 residues pruned to eliminate duplicates Z: 10 4.177 1.387 0.630 0.422 0.778 0.333 CB 0.859 Z: 6 3.958 1.482 0.538 0.638 1.000 0.800 CB 0.682 6 residues pruned to eliminate duplicates Z: 8 4.169 1.522 -0.098 0.539 1.000 0.857 CB 1.105 Z: 11 8.824 1.706 0.603 0.562 0.900 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 12 8.942 1.702 0.412 0.515 1.000 0.545 CB 1.105 12 residues pruned to eliminate duplicates Z: 6 3.342 1.386 1.039 0.774 1.000 0.800 CB 0.415 Z: 12 9.722 1.868 0.846 0.568 0.818 0.818 CB 0.973 12 residues pruned to eliminate duplicates Z: 6 5.113 1.299 0.295 0.857 1.000 1.000 N 1.002 7 1.532 1.440 0.736 0.318 0.500 0.333 CB 0.612 ? Z: 19 15.323 1.834 0.450 0.559 1.000 0.611 CB 1.283 19 residues pruned to eliminate duplicates Z: 21 10.226 1.637 0.363 0.387 0.950 0.550 CB 1.216 21 residues pruned to eliminate duplicates Z: 10 5.458 1.431 0.100 0.576 0.889 0.556 CB 1.209 Z: 6 4.175 1.590 1.069 0.309 0.800 0.600 CB 0.878 Z: 10 23.419 1.882 1.018 0.882 1.000 0.889 CB 1.488 22 residues pruned to eliminate duplicates Z: 10 4.087 1.534 0.203 0.365 0.778 0.444 CB 1.097 10 residues pruned to eliminate duplicates Z: 18 16.144 1.730 0.695 0.617 0.941 0.882 CB 1.271 18 residues pruned to eliminate duplicates Z: 6 3.584 1.439 0.565 0.337 0.800 0.600 CB 1.062 Z: 25 16.559 1.851 0.654 0.601 0.875 0.583 CB 1.146 25 residues pruned to eliminate duplicates Z: 8 5.783 1.499 0.315 0.507 0.857 0.714 N 1.285 Z: 9 2.739 1.568 -0.112 0.296 0.750 0.375 CB 1.165 7 residues pruned to eliminate duplicates Z: 14 5.349 1.561 0.467 0.725 0.923 0.692 CB 0.573 6 residues pruned to eliminate duplicates Z: 8 2.750 1.407 0.363 0.364 0.714 0.429 CB 0.878 Z: 6 3.476 1.369 0.565 0.624 0.600 0.600 N 1.076 Z: 23 16.115 1.763 0.582 0.590 0.864 0.773 N 1.308 23 residues pruned to eliminate duplicates 6 1.958 1.565 0.112 0.295 0.600 0.400 O 1.055 ? Z: 22 6.270 1.541 0.235 0.329 0.905 0.524 CB 0.958 22 residues pruned to eliminate duplicates Z: 6 3.598 1.433 0.407 0.418 0.800 0.600 N 1.086 Z: 10 7.617 1.649 0.141 0.902 1.000 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 10 10.104 1.803 0.723 0.632 0.778 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 11 5.386 1.513 0.645 0.413 0.800 0.400 CB 0.937 Z: 22 5.963 1.574 0.342 0.368 0.762 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 19 9.186 1.640 0.470 0.491 0.833 0.556 CB 1.087 18 residues pruned to eliminate duplicates Z: 8 7.120 1.492 0.432 0.709 0.857 0.714 N 1.215 8 residues pruned to eliminate duplicates Z: 8 4.013 1.538 0.672 0.405 0.857 0.714 CB 0.761 6 residues pruned to eliminate duplicates Z: 7 3.006 1.480 0.629 0.271 0.667 0.333 CB 0.990 Z: 6 9.727 1.787 0.688 0.779 1.000 1.000 CB 1.128 Z: 12 15.957 1.908 0.738 0.598 1.000 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 9 3.855 1.438 0.657 0.376 0.750 0.375 CB 0.871 Z: 7 2.997 1.371 0.526 0.264 0.833 0.333 O 0.919 Z: 11 8.363 1.503 0.508 0.535 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 2.569 1.424 0.557 0.314 0.600 0.400 O 1.061 Z: 14 11.947 1.736 0.624 0.793 0.846 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 6 4.196 1.483 0.229 0.571 0.800 0.400 CB 1.201 Z: 14 3.485 1.496 0.232 0.232 0.769 0.385 CB 0.932 14 residues pruned to eliminate duplicates Z: 19 9.272 1.812 0.348 0.577 0.889 0.611 CB 0.935 23 residues pruned to eliminate duplicates Z: 8 2.093 1.377 0.305 0.347 0.571 0.429 N 0.909 Z: 12 4.152 1.623 0.475 0.242 0.636 0.273 CB 1.107 Z: 9 10.662 1.680 0.410 0.833 1.000 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 5.119 1.245 0.338 0.875 0.857 0.857 O 0.985 5 residues pruned to eliminate duplicates Z: 9 2.624 1.555 0.279 0.181 0.750 0.500 CB 0.914 9 residues pruned to eliminate duplicates Z: 11 8.056 1.567 0.438 0.612 1.000 0.600 N 1.017 11 residues pruned to eliminate duplicates Z: 6 4.373 1.556 0.469 0.329 0.800 0.600 O 1.290 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.398 1.475 0.889 0.401 1.000 0.400 CB 0.961 5 residues pruned to eliminate duplicates Z: 6 4.648 1.332 0.321 0.462 1.000 1.000 N 1.229 6 residues pruned to eliminate duplicates Z: 9 13.572 1.882 0.804 0.640 0.875 0.750 CB 1.416 9 residues pruned to eliminate duplicates Z: 9 14.693 1.914 1.009 0.739 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 9.224 1.831 0.511 0.659 0.778 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 8 7.355 1.434 0.741 0.633 0.857 0.857 N 1.146 5 residues pruned to eliminate duplicates Z: 7 4.939 1.495 0.522 0.519 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 9 12.452 1.904 0.810 0.785 0.875 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 11 8.877 1.767 0.618 0.610 0.800 0.600 CB 1.106 10 residues pruned to eliminate duplicates Z: 6 2.609 1.396 0.201 0.335 0.800 0.400 CB 1.041 Z: 6 5.126 1.451 1.112 0.429 1.000 0.600 CB 0.805 Z: 7 3.945 1.481 0.854 0.265 0.833 0.167 CA 0.920 Z: 6 2.548 1.384 0.872 0.284 0.800 0.600 N 0.701 Z: 9 7.742 1.771 0.370 0.585 0.875 0.625 CB 1.188 17 residues pruned to eliminate duplicates Z: 19 12.296 1.835 0.419 0.442 0.889 0.556 CB 1.329 25 residues pruned to eliminate duplicates Z: 25 18.141 1.822 0.685 0.582 0.917 0.750 CB 1.216 25 residues pruned to eliminate duplicates Z: 21 14.843 1.829 0.704 0.503 0.900 0.650 CB 1.180 21 residues pruned to eliminate duplicates Z: 23 14.229 1.760 0.609 0.551 0.818 0.545 CB 1.246 23 residues pruned to eliminate duplicates Z: 18 15.388 1.805 0.698 0.560 0.882 0.706 CB 1.301 18 residues pruned to eliminate duplicates Z: 14 10.590 1.860 0.345 0.595 0.923 0.923 CB 1.162 14 residues pruned to eliminate duplicates Z: 24 15.590 1.762 0.448 0.682 0.913 0.783 CB 1.180 33 residues pruned to eliminate duplicates Z: 27 17.661 1.808 0.619 0.518 0.885 0.538 CB 1.313 27 residues pruned to eliminate duplicates Z: 22 12.368 1.792 0.258 0.560 0.857 0.571 CB 1.318 22 residues pruned to eliminate duplicates Z: 21 10.865 1.754 0.271 0.564 0.900 0.650 CB 1.139 21 residues pruned to eliminate duplicates Z: 11 6.029 1.624 0.646 0.538 0.700 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 14 14.175 1.647 0.705 0.820 0.923 0.846 CB 1.148 14 residues pruned to eliminate duplicates Z: 25 19.774 1.777 0.637 0.757 0.917 0.750 CB 1.204 25 residues pruned to eliminate duplicates Z: 22 21.456 1.785 0.741 0.810 0.952 0.762 CB 1.208 22 residues pruned to eliminate duplicates Z: 34 20.968 1.760 0.572 0.624 0.909 0.697 CB 1.291 34 residues pruned to eliminate duplicates Z: 27 18.051 1.724 0.772 0.672 0.923 0.538 CB 1.071 27 residues pruned to eliminate duplicates Z: 24 20.093 1.790 0.687 0.748 0.913 0.609 CB 1.218 25 residues pruned to eliminate duplicates Z: 21 18.108 1.753 0.835 0.852 0.900 0.650 CB 1.035 20 residues pruned to eliminate duplicates Z: 21 21.282 1.766 0.717 0.878 1.000 0.700 CB 1.139 21 residues pruned to eliminate duplicates Z: 33 27.557 1.727 0.948 0.769 0.969 0.656 CB 1.178 33 residues pruned to eliminate duplicates Z: 21 14.774 1.805 0.550 0.570 0.950 0.550 CB 1.161 21 residues pruned to eliminate duplicates Z: 17 17.227 1.855 0.721 0.566 0.938 0.812 N 1.349 17 residues pruned to eliminate duplicates Z: 16 17.539 1.848 0.644 0.616 1.000 0.733 N 1.336 16 residues pruned to eliminate duplicates Z: 31 19.316 1.790 0.613 0.590 0.900 0.567 CB 1.244 31 residues pruned to eliminate duplicates Z: 18 15.368 1.763 0.987 0.623 0.882 0.706 CB 1.074 18 residues pruned to eliminate duplicates Z: 33 17.464 1.742 0.529 0.579 0.875 0.531 CB 1.227 33 residues pruned to eliminate duplicates Z: 22 17.415 1.843 0.669 0.700 0.952 0.762 CB 1.081 22 residues pruned to eliminate duplicates Z: 15 23.378 1.843 0.965 0.761 1.000 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 25 14.501 1.695 0.561 0.488 0.917 0.583 CB 1.235 25 residues pruned to eliminate duplicates Z: 22 16.102 1.783 0.744 0.591 0.857 0.524 CB 1.208 22 residues pruned to eliminate duplicates Z: 16 14.713 1.843 0.610 0.607 0.867 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 16 16.673 1.700 0.768 0.569 0.933 0.533 CB 1.435 16 residues pruned to eliminate duplicates Z: 18 18.331 1.865 0.761 0.619 0.941 0.471 CB 1.285 18 residues pruned to eliminate duplicates Z: 21 15.278 1.881 0.564 0.598 0.900 0.600 CB 1.175 21 residues pruned to eliminate duplicates Z: 24 15.206 1.847 0.523 0.589 0.826 0.652 CB 1.254 24 residues pruned to eliminate duplicates Z: 31 15.588 1.778 0.801 0.519 0.800 0.567 CB 1.091 31 residues pruned to eliminate duplicates Z: 29 21.293 1.846 0.652 0.658 0.893 0.571 CB 1.276 29 residues pruned to eliminate duplicates Z: 20 18.959 1.887 0.806 0.715 0.947 0.684 CB 1.109 20 residues pruned to eliminate duplicates Z: 23 12.966 1.810 0.271 0.571 0.864 0.500 CB 1.298 23 residues pruned to eliminate duplicates Z: 23 18.824 1.864 0.643 0.639 0.909 0.727 CB 1.265 23 residues pruned to eliminate duplicates Z: 31 21.197 1.833 0.536 0.728 0.900 0.700 CB 1.243 31 residues pruned to eliminate duplicates Z: 29 17.855 1.858 0.678 0.619 0.857 0.607 CB 1.128 29 residues pruned to eliminate duplicates Z: 36 30.966 1.827 0.793 0.812 1.000 0.771 CB 1.218 55 residues pruned to eliminate duplicates Z: 22 20.840 1.766 0.727 0.892 1.000 0.857 CB 1.071 22 residues pruned to eliminate duplicates Z: 35 23.140 1.816 0.683 0.753 0.853 0.588 CB 1.215 35 residues pruned to eliminate duplicates Z: 31 20.343 1.790 0.661 0.689 0.900 0.533 CB 1.167 31 residues pruned to eliminate duplicates Z: 30 19.053 1.847 0.641 0.636 0.897 0.690 CB 1.147 30 residues pruned to eliminate duplicates Z: 32 25.170 1.864 0.696 0.768 0.903 0.581 CB 1.249 32 residues pruned to eliminate duplicates Z: 39 25.742 1.797 0.634 0.738 0.921 0.684 CB 1.247 39 residues pruned to eliminate duplicates Z: 35 29.326 1.827 0.760 0.781 0.941 0.735 CB 1.298 35 residues pruned to eliminate duplicates Z: 36 23.178 1.797 0.536 0.704 0.943 0.600 CB 1.250 36 residues pruned to eliminate duplicates Z: 34 26.495 1.825 0.739 0.756 0.939 0.697 CB 1.232 34 residues pruned to eliminate duplicates Z: 51 27.115 1.758 0.691 0.675 0.960 0.680 CB 1.144 36 residues pruned to eliminate duplicates Z: 22 22.142 1.771 0.736 0.858 1.000 0.571 CB 1.158 22 residues pruned to eliminate duplicates Z: 35 31.406 1.809 0.759 0.802 1.000 0.794 CB 1.300 35 residues pruned to eliminate duplicates Z: 38 30.413 1.803 0.834 0.778 1.000 0.784 CB 1.183 38 residues pruned to eliminate duplicates Z: 7 3.773 1.228 0.728 0.322 0.833 0.333 O 1.059 5 residues pruned to eliminate duplicates Z: 12 11.211 1.817 0.339 0.757 1.000 0.909 CB 1.105 11 residues pruned to eliminate duplicates Z: 15 9.988 1.732 0.322 0.702 0.929 0.643 CB 1.044 15 residues pruned to eliminate duplicates Z: 21 9.086 1.683 0.634 0.452 0.900 0.600 CB 0.862 31 residues pruned to eliminate duplicates Z: 11 10.213 1.696 0.462 0.873 0.900 0.800 CB 1.054 11 residues pruned to eliminate duplicates Z: 21 11.042 1.650 0.603 0.483 0.850 0.600 CB 1.118 15 residues pruned to eliminate duplicates Z: 10 11.625 1.757 0.768 0.838 1.000 0.778 CB 0.932 10 residues pruned to eliminate duplicates Z: 24 12.563 1.570 0.683 0.500 0.870 0.478 CB 1.141 21 residues pruned to eliminate duplicates Z: 12 13.730 1.676 0.953 0.830 0.909 0.636 CB 1.046 12 residues pruned to eliminate duplicates Z: 19 15.201 1.694 0.757 0.593 0.944 0.556 CB 1.166 26 residues pruned to eliminate duplicates Z: 11 9.556 1.688 0.651 0.838 1.000 0.700 CB 0.811 11 residues pruned to eliminate duplicates Z: 18 10.432 1.621 0.818 0.354 0.824 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 21 12.942 1.723 0.725 0.568 0.850 0.500 CB 1.073 21 residues pruned to eliminate duplicates Z: 19 8.391 1.568 0.478 0.336 0.833 0.500 CB 1.225 19 residues pruned to eliminate duplicates Z: 12 7.757 1.584 0.617 0.565 0.818 0.545 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 5.456 1.401 0.595 0.730 0.857 0.429 CB 0.875 15 residues pruned to eliminate duplicates 6 1.770 1.417 0.741 0.434 0.600 0.400 CB 0.573 ? Z: 10 6.474 1.456 0.585 0.816 1.000 0.556 CB 0.710 10 residues pruned to eliminate duplicates Z: 18 12.395 1.619 0.790 0.462 0.824 0.647 N 1.308 18 residues pruned to eliminate duplicates Z: 41 17.297 1.649 0.672 0.584 0.925 0.675 CB 0.989 41 residues pruned to eliminate duplicates Z: 12 11.676 1.717 0.629 0.480 1.000 0.545 CB 1.284 17 residues pruned to eliminate duplicates Z: 7 4.678 1.323 0.655 0.805 0.833 0.833 CB 0.802 7 residues pruned to eliminate duplicates Z: 7 7.911 1.901 0.535 0.317 1.000 0.667 N 1.355 7 residues pruned to eliminate duplicates Z: 7 9.386 1.928 0.592 0.334 1.000 0.667 N 1.497 7 residues pruned to eliminate duplicates Z: 6 3.843 1.351 1.084 0.203 1.000 0.400 N 0.868 6 residues pruned to eliminate duplicates Z: 7 8.456 1.914 0.540 0.345 1.000 0.500 N 1.386 7 residues pruned to eliminate duplicates Z: 7 9.282 1.903 0.631 0.338 1.000 0.500 N 1.456 7 residues pruned to eliminate duplicates Z: 20 9.419 1.719 0.334 0.271 0.895 0.316 CB 1.366 8 residues pruned to eliminate duplicates Z: 7 3.221 1.375 0.718 0.243 0.667 0.333 N 1.124 Z: 7 2.590 1.329 0.333 0.376 1.000 0.500 CB 0.681 7 residues pruned to eliminate duplicates Z: 9 5.448 1.676 0.356 0.307 0.750 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 6 8.228 1.729 0.729 0.540 0.800 0.600 N 1.479 6 residues pruned to eliminate duplicates Z: 11 7.480 1.633 0.628 0.465 0.900 0.700 CB 1.025 21 residues pruned to eliminate duplicates Z: 6 3.547 1.397 0.422 0.388 0.800 0.400 N 1.124 6 residues pruned to eliminate duplicates Z: 10 7.958 1.526 0.387 0.731 1.000 0.556 CB 1.018 9 residues pruned to eliminate duplicates Z: 10 11.272 1.470 0.772 0.894 1.000 0.778 CB 1.034 11 residues pruned to eliminate duplicates Z: 13 10.300 1.436 0.531 0.899 1.000 0.833 CB 0.967 12 residues pruned to eliminate duplicates Z: 11 10.675 1.463 0.619 0.877 1.000 0.900 CB 1.035 11 residues pruned to eliminate duplicates Z: 7 10.674 1.628 0.734 0.800 1.000 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 9.237 1.628 0.459 0.812 1.000 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 21 15.875 1.793 0.606 0.510 0.900 0.600 CB 1.357 22 residues pruned to eliminate duplicates Z: 6 2.589 1.304 0.424 0.351 0.800 0.400 CB 0.915 7 1.914 1.452 0.065 0.295 0.667 0.500 CB 0.953 ? Z: 11 4.634 1.525 0.222 0.548 0.700 0.400 CB 1.072 6 residues pruned to eliminate duplicates Z: 10 6.381 1.548 0.642 0.456 0.778 0.333 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 4.069 1.500 0.758 0.355 0.714 0.286 N 0.955 Z: 10 2.929 1.586 0.367 0.403 0.444 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 12 5.645 1.618 0.277 0.320 0.818 0.273 CB 1.228 24 residues pruned to eliminate duplicates Z: 6 4.940 1.405 0.855 0.395 1.000 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 22 11.121 1.814 0.478 0.492 0.857 0.476 CB 1.065 19 residues pruned to eliminate duplicates Z: 6 5.220 1.647 0.409 0.354 1.000 0.400 CA 1.179 9 residues pruned to eliminate duplicates Z: 11 10.308 1.712 0.473 0.667 1.000 0.700 CB 1.108 11 residues pruned to eliminate duplicates Z: 13 7.524 1.770 0.492 0.426 1.000 0.583 CB 0.888 13 residues pruned to eliminate duplicates Z: 17 9.875 1.927 0.227 0.580 0.938 0.562 CB 1.031 17 residues pruned to eliminate duplicates Z: 13 10.424 1.818 0.522 0.608 1.000 0.583 CB 0.981 13 residues pruned to eliminate duplicates Z: 21 10.531 1.825 0.503 0.472 0.950 0.700 CB 0.930 21 residues pruned to eliminate duplicates Z: 11 7.622 1.678 0.532 0.619 0.800 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 20 14.478 1.836 0.658 0.642 1.000 0.842 CB 0.956 20 residues pruned to eliminate duplicates Z: 7 2.695 1.502 0.330 0.438 0.667 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 7 5.029 1.548 0.280 0.617 0.833 0.500 N 1.114 5 residues pruned to eliminate duplicates Z: 11 14.427 1.617 0.691 0.838 1.000 0.900 CB 1.247 11 residues pruned to eliminate duplicates Z: 9 8.995 1.520 0.632 0.474 1.000 0.500 N 1.316 9 residues pruned to eliminate duplicates Z: 28 16.635 1.756 0.550 0.549 0.926 0.741 CB 1.212 24 residues pruned to eliminate duplicates Z: 7 10.481 1.563 1.127 0.527 1.000 0.333 CA 1.253 10 residues pruned to eliminate duplicates Z: 14 11.507 1.775 0.228 0.717 1.000 0.692 CB 1.203 14 residues pruned to eliminate duplicates Z: 25 9.271 1.646 0.280 0.491 0.833 0.625 CB 1.087 25 residues pruned to eliminate duplicates Z: 15 9.508 1.643 0.452 0.456 0.929 0.429 CB 1.200 15 residues pruned to eliminate duplicates Z: 12 7.946 1.705 0.587 0.304 0.909 0.364 CB 1.212 12 residues pruned to eliminate duplicates Z: 24 12.559 1.684 0.514 0.459 0.826 0.522 CB 1.296 33 residues pruned to eliminate duplicates Z: 15 10.326 1.748 0.810 0.588 0.714 0.286 CB 1.122 15 residues pruned to eliminate duplicates Z: 16 12.403 1.698 0.836 0.640 0.800 0.733 CB 1.126 16 residues pruned to eliminate duplicates Z: 23 12.198 1.751 0.556 0.456 0.864 0.636 CB 1.157 23 residues pruned to eliminate duplicates Z: 16 9.821 1.624 0.547 0.606 0.867 0.733 CB 1.053 16 residues pruned to eliminate duplicates Z: 36 16.027 1.733 0.538 0.524 0.857 0.543 CB 1.158 36 residues pruned to eliminate duplicates Z: 46 19.479 1.776 0.575 0.516 0.844 0.556 CB 1.210 46 residues pruned to eliminate duplicates Z: 11 16.436 1.759 0.817 0.907 1.000 0.900 CB 1.156 11 residues pruned to eliminate duplicates Z: 33 17.749 1.768 0.690 0.521 0.875 0.719 CB 1.175 33 residues pruned to eliminate duplicates Z: 26 11.297 1.703 0.596 0.528 0.840 0.480 CB 0.962 26 residues pruned to eliminate duplicates Z: 21 7.116 1.710 0.199 0.388 0.650 0.350 CB 1.345 21 residues pruned to eliminate duplicates Z: 20 7.439 1.682 0.318 0.318 0.789 0.421 CB 1.192 20 residues pruned to eliminate duplicates Z: 15 14.635 1.793 0.428 0.746 1.000 0.786 CB 1.227 15 residues pruned to eliminate duplicates Z: 27 13.163 1.765 0.380 0.495 0.846 0.462 CB 1.259 27 residues pruned to eliminate duplicates Z: 13 11.400 1.737 0.388 0.675 0.917 0.833 CB 1.268 13 residues pruned to eliminate duplicates Z: 19 11.394 1.742 0.428 0.522 0.889 0.611 CB 1.188 19 residues pruned to eliminate duplicates Z: 20 13.307 1.822 0.449 0.610 0.947 0.737 CB 1.100 20 residues pruned to eliminate duplicates Z: 30 14.780 1.750 0.626 0.543 0.862 0.483 CB 1.073 30 residues pruned to eliminate duplicates Z: 50 19.298 1.746 0.528 0.462 0.898 0.592 CB 1.196 68 residues pruned to eliminate duplicates Z: 12 13.281 1.781 0.618 0.710 0.909 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 37 18.155 1.798 0.427 0.533 0.917 0.722 CB 1.247 38 residues pruned to eliminate duplicates Z: 6 2.739 1.407 0.598 0.218 0.800 0.200 CB 0.949 6 residues pruned to eliminate duplicates Z: 6 5.656 1.868 0.361 0.723 0.800 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 4.472 1.749 0.483 0.559 0.600 0.400 N 1.214 6 residues pruned to eliminate duplicates Z: 15 7.627 1.786 0.385 0.381 0.786 0.571 CB 1.191 15 residues pruned to eliminate duplicates Z: 7 8.189 1.798 0.456 0.753 1.000 0.500 CB 1.019 7 residues pruned to eliminate duplicates Z: 11 18.634 2.033 0.824 0.672 0.900 0.900 CB 1.507 11 residues pruned to eliminate duplicates Z: 13 14.802 1.823 0.734 0.632 0.917 0.833 CB 1.303 13 residues pruned to eliminate duplicates Z: 27 11.698 1.675 0.527 0.434 0.731 0.462 CB 1.314 13 residues pruned to eliminate duplicates Z: 6 4.921 1.550 0.911 0.405 0.600 0.600 CB 1.368 6 residues pruned to eliminate duplicates Z: 17 13.229 1.791 0.520 0.569 0.938 0.438 CB 1.212 17 residues pruned to eliminate duplicates Z: 17 13.725 1.780 0.761 0.499 0.812 0.562 CB 1.349 27 residues pruned to eliminate duplicates Z: 6 6.942 1.731 0.552 0.405 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 17 13.008 1.789 0.517 0.569 0.938 0.625 CB 1.195 17 residues pruned to eliminate duplicates Z: 11 18.589 2.049 0.705 0.672 1.000 0.900 CB 1.436 14 residues pruned to eliminate duplicates Z: 9 3.987 1.487 0.167 0.420 0.875 0.375 CB 1.009 9 residues pruned to eliminate duplicates Z: 15 13.934 1.840 0.662 0.696 0.857 0.714 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 10.428 1.569 0.376 0.787 1.000 0.889 O 1.250 10 residues pruned to eliminate duplicates Z: 7 4.441 1.530 0.191 0.496 0.833 0.500 CB 1.199 Z: 11 8.288 1.506 0.265 0.845 1.000 0.800 CB 1.023 18 residues pruned to eliminate duplicates Z: 21 14.274 1.781 0.530 0.679 0.850 0.750 CB 1.169 21 residues pruned to eliminate duplicates Z: 10 6.400 1.525 0.269 0.537 0.889 0.556 CB 1.195 7 residues pruned to eliminate duplicates Z: 11 9.843 1.530 0.320 0.822 1.000 0.600 O 1.165 11 residues pruned to eliminate duplicates Z: 13 5.132 1.512 0.381 0.543 0.750 0.417 CB 0.908 9 residues pruned to eliminate duplicates Z: 12 8.565 1.492 0.643 0.764 0.909 0.545 CB 0.917 12 residues pruned to eliminate duplicates Z: 9 2.548 1.493 0.114 0.599 0.750 0.500 CB 0.657 Z: 6 3.313 1.483 0.286 0.814 1.000 1.000 CB 0.591 9 residues pruned to eliminate duplicates Z: 9 3.300 1.470 0.108 0.725 0.875 0.500 CB 0.668 8 residues pruned to eliminate duplicates Z: 6 2.381 1.433 0.449 0.680 0.800 0.600 CB 0.543 6 residues pruned to eliminate duplicates Z: 17 10.030 1.782 0.574 0.421 0.812 0.500 CB 1.194 17 residues pruned to eliminate duplicates Z: 13 10.818 1.915 0.606 0.561 0.750 0.583 N 1.276 13 residues pruned to eliminate duplicates Z: 23 10.865 1.774 0.381 0.544 0.773 0.591 N 1.173 23 residues pruned to eliminate duplicates Z: 11 8.487 1.866 0.578 0.462 0.800 0.400 N 1.184 11 residues pruned to eliminate duplicates Z: 19 13.727 1.832 0.466 0.486 0.889 0.611 N 1.375 19 residues pruned to eliminate duplicates Z: 25 12.839 1.654 0.638 0.503 0.792 0.583 N 1.219 25 residues pruned to eliminate duplicates Z: 14 12.326 1.894 0.520 0.560 0.846 0.538 N 1.324 14 residues pruned to eliminate duplicates Z: 13 13.152 1.939 0.543 0.576 0.833 0.500 N 1.416 13 residues pruned to eliminate duplicates Z: 16 10.657 1.838 0.798 0.406 0.800 0.467 N 1.148 16 residues pruned to eliminate duplicates Z: 18 12.486 1.838 0.606 0.430 0.882 0.529 N 1.251 18 residues pruned to eliminate duplicates Z: 17 11.287 1.833 0.619 0.436 0.812 0.562 N 1.250 17 residues pruned to eliminate duplicates Z: 14 9.794 1.763 0.599 0.480 0.846 0.615 N 1.162 14 residues pruned to eliminate duplicates Z: 19 12.787 1.742 0.486 0.562 0.889 0.667 CB 1.234 19 residues pruned to eliminate duplicates Z: 24 18.865 1.789 0.538 0.566 0.957 0.739 CB 1.402 24 residues pruned to eliminate duplicates Z: 22 17.969 1.821 0.592 0.652 0.905 0.714 N 1.297 22 residues pruned to eliminate duplicates Z: 26 15.256 1.692 0.569 0.524 0.880 0.520 CB 1.275 26 residues pruned to eliminate duplicates Z: 7 7.928 1.680 0.178 0.792 1.000 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 23 13.749 1.758 0.507 0.574 0.864 0.545 CB 1.192 34 residues pruned to eliminate duplicates Z: 22 15.968 1.803 0.464 0.636 0.857 0.762 CB 1.356 22 residues pruned to eliminate duplicates Z: 14 9.418 1.560 0.451 0.556 0.923 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 8 6.638 1.656 0.495 0.614 0.857 0.429 CB 1.062 Z: 9 8.581 1.683 0.283 0.858 0.875 0.875 CB 1.183 17 residues pruned to eliminate duplicates Z: 8 5.982 1.592 0.285 0.651 0.857 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 20 6.409 1.573 0.649 0.382 0.632 0.474 CB 1.018 20 residues pruned to eliminate duplicates Z: 19 8.036 1.760 0.294 0.432 0.833 0.444 CB 1.071 19 residues pruned to eliminate duplicates Z: 10 4.786 1.539 0.209 0.471 0.778 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 7 6.198 1.678 0.464 0.538 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 16 12.910 1.832 0.442 0.566 0.867 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 10.533 1.800 0.465 0.487 0.875 0.625 CB 1.156 17 residues pruned to eliminate duplicates Z: 18 12.192 1.828 0.424 0.561 0.882 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 21 10.091 1.765 0.381 0.480 0.900 0.500 CB 1.050 21 residues pruned to eliminate duplicates Z: 23 10.109 1.748 0.376 0.418 0.864 0.455 CB 1.129 23 residues pruned to eliminate duplicates Z: 45 17.061 1.763 0.393 0.449 0.886 0.477 CB 1.245 45 residues pruned to eliminate duplicates Z: 31 13.159 1.763 0.503 0.444 0.900 0.467 CB 1.067 41 residues pruned to eliminate duplicates 6 1.724 1.304 0.312 0.209 0.600 0.400 C 1.060 ? Z: 7 2.152 1.482 0.952 0.498 0.667 0.333 N 0.456 5 residues pruned to eliminate duplicates Z: 9 4.583 1.548 0.756 0.351 0.750 0.375 CB 0.934 9 residues pruned to eliminate duplicates Z: 10 4.792 1.774 0.449 0.425 0.778 0.556 CB 0.864 10 residues pruned to eliminate duplicates Z: 9 3.082 1.565 0.696 0.418 0.625 0.250 CB 0.715 9 residues pruned to eliminate duplicates Z: 6 5.341 1.659 0.538 0.632 0.800 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 9 4.524 1.716 0.533 0.399 0.750 0.250 CB 0.902 9 residues pruned to eliminate duplicates Z: 13 4.280 1.689 0.265 0.205 0.833 0.167 CB 0.984 13 residues pruned to eliminate duplicates 6 1.563 1.265 0.501 0.241 1.000 0.400 N 0.497 ? Z: 15 16.522 1.747 0.595 0.895 0.929 0.857 CB 1.223 15 residues pruned to eliminate duplicates Z: 11 11.266 1.668 0.577 0.560 0.900 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 9 15.976 1.843 0.952 0.764 0.875 0.250 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 13.627 1.827 0.463 0.840 1.000 0.571 CA 1.438 33 residues pruned to eliminate duplicates Z: 11 11.059 1.809 0.558 0.710 0.900 0.500 CB 1.139 11 residues pruned to eliminate duplicates Z: 34 21.591 1.778 0.537 0.731 0.939 0.758 CB 1.188 34 residues pruned to eliminate duplicates Z: 25 16.319 1.708 0.809 0.607 0.833 0.667 CB 1.168 25 residues pruned to eliminate duplicates Z: 26 17.595 1.781 0.633 0.686 1.000 0.680 CB 1.020 26 residues pruned to eliminate duplicates Z: 21 14.275 1.617 0.713 0.651 0.850 0.550 CB 1.178 21 residues pruned to eliminate duplicates Z: 17 16.095 1.792 0.630 0.725 0.938 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 34 20.846 1.806 0.581 0.633 0.939 0.667 CB 1.194 34 residues pruned to eliminate duplicates Z: 21 21.730 1.770 0.736 0.694 1.000 0.800 CB 1.324 21 residues pruned to eliminate duplicates Z: 29 13.571 1.745 0.560 0.485 0.893 0.536 CB 1.072 29 residues pruned to eliminate duplicates Z: 27 20.225 1.788 0.625 0.713 1.000 0.692 CB 1.126 27 residues pruned to eliminate duplicates Z: 31 19.779 1.771 0.757 0.631 0.967 0.733 CB 1.061 24 residues pruned to eliminate duplicates Z: 10 12.996 1.672 0.606 0.880 1.000 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 26 15.389 1.721 0.598 0.544 0.880 0.560 CB 1.219 26 residues pruned to eliminate duplicates Z: 35 26.328 1.854 0.702 0.704 0.941 0.676 CB 1.264 35 residues pruned to eliminate duplicates Z: 36 18.395 1.655 0.662 0.599 0.800 0.600 CB 1.285 36 residues pruned to eliminate duplicates Z: 29 23.036 1.825 0.575 0.715 0.964 0.679 CB 1.293 29 residues pruned to eliminate duplicates Z: 29 22.081 1.835 0.606 0.736 0.929 0.786 CB 1.234 29 residues pruned to eliminate duplicates Z: 39 20.199 1.720 0.710 0.628 0.895 0.711 CB 1.104 39 residues pruned to eliminate duplicates Z: 36 24.809 1.836 0.740 0.695 0.857 0.743 CB 1.282 36 residues pruned to eliminate duplicates Z: 29 24.468 1.828 0.698 0.725 0.929 0.714 CB 1.309 29 residues pruned to eliminate duplicates Z: 8 6.228 1.767 0.548 0.452 0.857 0.571 CB 1.055 8 residues pruned to eliminate duplicates Z: 45 18.375 1.750 0.558 0.561 0.841 0.614 CB 1.138 36 residues pruned to eliminate duplicates Z: 6 6.019 1.464 0.731 0.390 1.000 0.600 N 1.194 6 residues pruned to eliminate duplicates Z: 47 29.183 1.816 0.676 0.617 0.935 0.674 CB 1.354 51 residues pruned to eliminate duplicates Z: 6 2.650 1.618 0.294 0.459 0.600 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 18 9.795 1.788 0.617 0.418 0.706 0.412 CB 1.267 18 residues pruned to eliminate duplicates Z: 23 13.283 1.701 0.631 0.452 0.864 0.636 CB 1.242 23 residues pruned to eliminate duplicates Z: 24 12.022 1.712 0.488 0.355 0.826 0.652 CB 1.393 24 residues pruned to eliminate duplicates Z: 24 13.110 1.784 0.375 0.433 0.870 0.478 CB 1.374 24 residues pruned to eliminate duplicates Z: 22 11.852 1.711 0.446 0.411 0.857 0.524 CB 1.339 22 residues pruned to eliminate duplicates Z: 35 15.756 1.685 0.440 0.484 0.853 0.500 CB 1.327 35 residues pruned to eliminate duplicates Z: 42 25.911 1.828 0.592 0.591 0.878 0.634 CB 1.452 42 residues pruned to eliminate duplicates Z: 16 11.838 1.775 0.590 0.452 0.867 0.733 CB 1.312 16 residues pruned to eliminate duplicates Z: 47 25.044 1.766 0.620 0.589 0.870 0.630 CB 1.363 47 residues pruned to eliminate duplicates Z: 21 13.127 1.747 0.633 0.495 0.800 0.550 CB 1.291 21 residues pruned to eliminate duplicates Z: 37 22.007 1.721 0.699 0.526 0.917 0.639 CB 1.334 34 residues pruned to eliminate duplicates Z: 9 10.585 1.508 0.732 0.757 0.875 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 6 12.398 1.621 0.731 0.864 1.000 0.800 CA 1.449 6 residues pruned to eliminate duplicates Z: 8 7.629 1.665 0.542 0.494 0.857 0.714 N 1.318 8 residues pruned to eliminate duplicates Z: 24 15.937 1.751 0.635 0.513 0.870 0.565 CB 1.318 24 residues pruned to eliminate duplicates Z: 51 25.218 1.742 0.535 0.618 0.880 0.620 CB 1.357 51 residues pruned to eliminate duplicates Z: 53 26.882 1.753 0.666 0.644 0.885 0.596 CB 1.262 53 residues pruned to eliminate duplicates Z: 53 26.155 1.743 0.664 0.643 0.865 0.577 CB 1.264 53 residues pruned to eliminate duplicates Z: 23 15.795 1.816 0.684 0.566 0.818 0.727 CB 1.262 23 residues pruned to eliminate duplicates Z: 35 22.493 1.835 0.674 0.626 0.882 0.706 CB 1.265 35 residues pruned to eliminate duplicates Z: 25 16.601 1.808 0.728 0.568 0.875 0.750 CB 1.160 25 residues pruned to eliminate duplicates Z: 24 17.525 1.805 0.832 0.582 0.826 0.696 CB 1.237 24 residues pruned to eliminate duplicates Z: 10 6.869 1.831 0.661 0.564 0.667 0.667 CB 1.061 Z: 6 3.490 1.580 -0.064 0.590 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 14 10.009 1.794 0.427 0.576 0.923 0.615 CB 1.092 14 residues pruned to eliminate duplicates Z: 14 8.716 1.797 0.276 0.612 0.923 0.615 CB 1.028 14 residues pruned to eliminate duplicates Z: 14 10.392 1.809 0.460 0.560 1.000 0.615 CB 1.029 14 residues pruned to eliminate duplicates Z: 7 4.332 1.441 0.348 0.541 0.833 0.833 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 5.036 1.453 0.250 0.652 0.778 0.333 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 6.575 1.450 0.366 0.616 1.000 0.667 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 4.412 1.475 0.472 0.555 0.800 0.600 O 1.077 6 residues pruned to eliminate duplicates Z: 7 5.860 1.520 0.518 0.501 0.833 0.833 CB 1.244 5 residues pruned to eliminate duplicates Z: 7 7.820 1.569 0.512 0.728 0.833 0.833 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 4.646 1.557 0.406 0.420 0.714 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 12 14.499 1.810 0.819 0.652 0.909 0.909 CB 1.268 17 residues pruned to eliminate duplicates Z: 9 6.526 1.548 0.634 0.516 0.750 0.625 CA 1.198 6 residues pruned to eliminate duplicates Z: 7 3.412 1.429 0.701 0.428 0.833 0.667 N 0.741 7 residues pruned to eliminate duplicates Z: 13 11.421 1.755 0.767 0.523 0.833 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 19 11.300 1.665 0.856 0.463 0.778 0.556 CB 1.151 16 residues pruned to eliminate duplicates Z: 13 10.627 1.413 0.651 0.764 0.917 0.583 N 1.136 Z: 10 6.513 1.504 0.686 0.728 0.667 0.333 CB 1.045 10 residues pruned to eliminate duplicates Z: 16 5.306 1.516 0.380 0.349 0.733 0.267 CB 1.052 16 residues pruned to eliminate duplicates Z: 7 6.403 1.548 0.721 0.713 0.667 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 9 7.312 1.465 0.764 0.542 0.875 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 24 7.347 1.537 0.432 0.386 0.739 0.478 CB 1.063 25 residues pruned to eliminate duplicates Z: 7 7.997 1.346 0.852 0.794 0.833 0.667 N 1.214 7 residues pruned to eliminate duplicates Z: 6 5.144 1.292 1.023 0.663 0.800 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 9 10.443 1.674 0.782 0.648 0.875 0.750 N 1.232 9 residues pruned to eliminate duplicates Z: 9 12.049 1.667 0.943 0.735 0.875 0.875 N 1.217 9 residues pruned to eliminate duplicates Z: 10 15.035 1.669 1.076 0.736 0.889 0.556 N 1.317 11 residues pruned to eliminate duplicates Z: 7 3.454 1.588 0.394 0.255 0.833 0.500 N 1.013 Z: 6 2.610 1.380 0.507 0.254 0.800 0.000 N 0.931 Z: 6 3.292 1.488 0.382 0.386 1.000 0.200 N 0.808 Z: 6 3.563 1.396 1.103 0.296 0.800 0.600 CA 0.852 6 residues pruned to eliminate duplicates Z: 14 12.225 1.841 0.495 0.564 1.000 0.692 CB 1.157 14 residues pruned to eliminate duplicates Z: 6 7.796 1.513 1.163 0.456 1.000 0.800 CA 1.114 6 residues pruned to eliminate duplicates Z: 18 15.441 1.759 0.608 0.659 0.941 0.706 CB 1.214 22 residues pruned to eliminate duplicates Z: 7 4.226 1.333 0.665 0.574 0.833 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 20 11.048 1.736 0.464 0.496 0.895 0.737 CB 1.119 20 residues pruned to eliminate duplicates Z: 16 10.682 1.793 0.382 0.563 0.933 0.800 CB 1.122 16 residues pruned to eliminate duplicates Z: 27 12.714 1.684 0.359 0.546 0.923 0.577 CB 1.129 18 residues pruned to eliminate duplicates Z: 11 10.193 1.619 0.506 0.847 0.900 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 7 6.706 1.680 0.276 0.835 0.833 0.000 CB 1.148 7 residues pruned to eliminate duplicates Z: 25 11.307 1.576 0.518 0.488 0.833 0.375 CB 1.171 25 residues pruned to eliminate duplicates Z: 9 5.180 1.646 0.338 0.647 0.625 0.000 CB 1.160 9 residues pruned to eliminate duplicates Z: 13 12.501 1.732 0.670 0.805 0.833 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 11.428 1.662 0.699 0.782 0.818 0.364 CB 1.163 12 residues pruned to eliminate duplicates Z: 15 14.422 1.725 0.618 0.750 0.929 0.571 CB 1.190 15 residues pruned to eliminate duplicates Z: 14 14.618 1.756 0.694 0.794 0.923 0.615 CB 1.141 14 residues pruned to eliminate duplicates Z: 12 9.929 1.772 0.873 0.774 0.636 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 18 13.482 1.687 0.603 0.829 0.824 0.294 CB 1.105 18 residues pruned to eliminate duplicates Z: 13 12.392 1.654 0.591 0.657 1.000 0.250 CB 1.175 13 residues pruned to eliminate duplicates Z: 14 9.350 1.691 0.672 0.646 0.692 0.154 CB 1.156 14 residues pruned to eliminate duplicates Z: 11 12.596 1.701 0.854 0.676 0.900 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 17 17.517 1.681 0.676 0.845 0.938 0.562 CB 1.233 17 residues pruned to eliminate duplicates Z: 11 10.504 1.712 0.932 0.662 0.800 0.600 CB 1.081 12 residues pruned to eliminate duplicates Z: 14 11.787 1.620 0.895 0.753 0.769 0.462 CB 1.105 14 residues pruned to eliminate duplicates Z: 19 11.420 1.671 0.624 0.645 0.722 0.333 CB 1.199 19 residues pruned to eliminate duplicates Z: 23 12.840 1.748 0.718 0.438 0.773 0.545 CB 1.258 23 residues pruned to eliminate duplicates Z: 11 14.604 1.736 1.092 0.630 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 8 8.122 1.700 0.688 0.385 0.857 0.286 CB 1.411 8 residues pruned to eliminate duplicates Z: 14 11.095 1.646 0.925 0.485 0.846 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 26 7.059 1.662 0.310 0.334 0.720 0.480 CB 1.080 22 residues pruned to eliminate duplicates Z: 18 13.611 1.624 0.582 0.756 0.882 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 15 14.031 1.625 0.779 0.667 0.929 0.714 CB 1.197 15 residues pruned to eliminate duplicates Z: 15 9.338 1.603 0.539 0.611 0.857 0.714 CB 1.062 15 residues pruned to eliminate duplicates Z: 17 11.704 1.611 0.785 0.555 0.875 0.562 CB 1.102 15 residues pruned to eliminate duplicates Z: 18 15.130 1.586 0.483 0.823 1.000 0.706 CB 1.179 18 residues pruned to eliminate duplicates Z: 16 15.670 1.693 0.712 0.796 0.933 0.733 CB 1.154 16 residues pruned to eliminate duplicates Z: 15 12.214 1.638 0.893 0.582 0.857 0.571 CB 1.135 15 residues pruned to eliminate duplicates Z: 9 10.373 1.697 0.924 0.797 0.750 0.750 CB 1.155 9 residues pruned to eliminate duplicates Z: 20 11.210 1.617 0.643 0.626 0.842 0.474 CB 1.021 20 residues pruned to eliminate duplicates Z: 14 12.128 1.717 0.682 0.833 0.923 0.615 CB 0.946 14 residues pruned to eliminate duplicates Z: 18 16.037 1.676 0.878 0.683 0.882 0.647 CB 1.184 18 residues pruned to eliminate duplicates Z: 10 4.359 1.696 0.450 0.332 0.667 0.333 CB 1.065 Z: 18 14.714 1.652 0.776 0.768 0.824 0.647 CB 1.165 28 residues pruned to eliminate duplicates Z: 17 11.051 1.630 0.788 0.416 0.875 0.375 CB 1.182 17 residues pruned to eliminate duplicates Z: 16 8.206 1.855 0.469 0.428 0.800 0.333 CB 1.048 16 residues pruned to eliminate duplicates Z: 11 8.152 1.848 0.414 0.475 0.900 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 25 8.474 1.660 0.489 0.405 0.708 0.333 CB 1.092 15 residues pruned to eliminate duplicates Z: 11 6.571 1.736 0.456 0.524 0.800 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 18 6.517 1.736 0.411 0.327 0.765 0.471 CB 1.020 18 residues pruned to eliminate duplicates Z: 17 7.301 1.786 0.525 0.393 0.812 0.438 CB 0.924 17 residues pruned to eliminate duplicates Z: 15 8.759 1.856 0.498 0.381 0.857 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 13 4.313 1.780 0.361 0.143 0.583 0.250 N 1.369 13 residues pruned to eliminate duplicates Z: 17 7.748 1.823 0.748 0.295 0.812 0.438 CB 0.941 17 residues pruned to eliminate duplicates Z: 15 8.660 1.832 0.555 0.375 0.786 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 36 12.370 1.743 0.431 0.439 0.857 0.600 CB 1.041 51 residues pruned to eliminate duplicates Z: 7 2.258 1.433 0.309 0.148 0.667 0.167 CA 1.137 7 residues pruned to eliminate duplicates Z: 14 10.404 1.862 0.454 0.386 0.846 0.385 CB 1.421 14 residues pruned to eliminate duplicates Z: 20 13.897 1.866 0.525 0.566 0.895 0.684 CB 1.174 20 residues pruned to eliminate duplicates Z: 22 9.982 1.858 0.600 0.354 0.714 0.571 CB 1.202 22 residues pruned to eliminate duplicates Z: 15 8.447 1.803 0.574 0.463 0.786 0.643 CB 1.051 15 residues pruned to eliminate duplicates Z: 14 6.516 1.743 0.425 0.428 0.846 0.615 CB 0.926 14 residues pruned to eliminate duplicates Z: 31 14.047 1.815 0.468 0.508 0.867 0.600 CB 1.102 31 residues pruned to eliminate duplicates Z: 22 8.695 1.678 0.656 0.261 0.810 0.524 CB 1.109 22 residues pruned to eliminate duplicates Z: 18 9.745 1.777 0.263 0.591 0.941 0.647 CB 1.026 18 residues pruned to eliminate duplicates Z: 31 17.255 1.807 0.453 0.589 0.933 0.633 CB 1.181 31 residues pruned to eliminate duplicates Z: 18 12.546 1.657 0.260 0.781 1.000 0.647 CB 1.137 18 residues pruned to eliminate duplicates Z: 23 12.240 1.747 0.607 0.559 0.955 0.682 CB 0.919 23 residues pruned to eliminate duplicates Z: 26 14.561 1.827 0.595 0.463 0.840 0.600 CB 1.235 26 residues pruned to eliminate duplicates Z: 33 13.904 1.754 0.340 0.573 0.938 0.656 CB 1.039 33 residues pruned to eliminate duplicates Z: 26 15.098 1.728 0.499 0.568 0.960 0.680 CB 1.137 26 residues pruned to eliminate duplicates Z: 25 15.812 1.710 0.551 0.534 0.958 0.625 CB 1.228 25 residues pruned to eliminate duplicates Z: 21 14.173 1.785 0.549 0.604 0.950 0.600 CB 1.092 21 residues pruned to eliminate duplicates Z: 24 13.579 1.693 0.607 0.708 0.957 0.652 CB 0.900 24 residues pruned to eliminate duplicates Z: 13 16.967 1.745 0.711 0.886 1.000 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 15 15.440 1.698 0.689 0.861 1.000 0.714 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 16.166 1.753 0.722 0.864 1.000 0.750 CB 1.134 13 residues pruned to eliminate duplicates Z: 34 15.669 1.772 0.455 0.559 0.879 0.606 CB 1.137 34 residues pruned to eliminate duplicates Z: 17 5.352 1.529 0.680 0.375 0.688 0.250 CB 0.866 17 residues pruned to eliminate duplicates Z: 36 18.720 1.759 0.569 0.530 0.943 0.571 CB 1.181 36 residues pruned to eliminate duplicates Z: 7 7.971 1.555 0.661 0.561 1.000 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 17 4.710 1.582 0.449 0.253 0.750 0.375 CB 0.909 15 residues pruned to eliminate duplicates Z: 6 3.891 1.423 0.718 0.701 0.800 0.600 O 0.741 6 residues pruned to eliminate duplicates Z: 6 6.111 1.697 0.651 0.483 0.800 0.400 O 1.240 6 residues pruned to eliminate duplicates Z: 13 6.645 1.537 0.796 0.447 0.833 0.250 CB 0.881 13 residues pruned to eliminate duplicates Z: 12 8.012 1.713 0.629 0.463 0.818 0.273 CB 1.098 15 residues pruned to eliminate duplicates Z: 8 8.169 1.578 0.630 0.782 0.857 0.286 CB 1.092 8 residues pruned to eliminate duplicates Z: 6 2.490 1.284 0.470 0.327 1.000 0.800 N 0.713 6 residues pruned to eliminate duplicates Z: 8 6.596 1.584 0.912 0.187 0.857 0.429 O 1.399 6 residues pruned to eliminate duplicates Z: 6 4.199 1.327 1.344 0.330 1.000 0.400 N 0.727 6 residues pruned to eliminate duplicates Z: 6 3.686 1.765 0.814 0.260 0.800 0.600 CB 0.847 6 residues pruned to eliminate duplicates Z: 20 10.833 1.862 0.420 0.358 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 14 9.706 1.914 0.319 0.400 0.846 0.538 CB 1.400 14 residues pruned to eliminate duplicates Z: 16 12.365 1.869 0.416 0.476 0.867 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 19 9.376 1.815 0.384 0.293 0.889 0.611 CB 1.248 19 residues pruned to eliminate duplicates Z: 14 11.866 1.928 0.296 0.511 0.923 0.538 CB 1.412 14 residues pruned to eliminate duplicates Z: 25 11.136 1.841 0.392 0.316 0.833 0.542 CB 1.304 16 residues pruned to eliminate duplicates Z: 8 6.458 1.458 0.923 0.513 0.857 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 14 11.227 1.932 0.290 0.510 0.846 0.769 CB 1.462 14 residues pruned to eliminate duplicates Z: 18 9.985 1.826 0.303 0.443 0.882 0.706 CB 1.223 18 residues pruned to eliminate duplicates Z: 13 13.021 1.982 0.369 0.521 0.917 0.750 CB 1.480 13 residues pruned to eliminate duplicates Z: 14 11.176 1.908 0.404 0.497 0.846 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 16 12.013 1.940 0.347 0.460 0.867 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 14 12.417 1.945 0.286 0.465 1.000 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 25 9.552 1.697 0.190 0.423 0.875 0.500 CB 1.195 25 residues pruned to eliminate duplicates Z: 21 13.047 1.791 0.336 0.472 0.900 0.500 N 1.394 21 residues pruned to eliminate duplicates Z: 19 12.349 1.837 0.339 0.525 0.833 0.500 CB 1.386 19 residues pruned to eliminate duplicates Z: 22 14.330 1.766 0.322 0.498 0.952 0.667 CB 1.410 22 residues pruned to eliminate duplicates Z: 18 8.276 1.611 0.578 0.500 0.706 0.471 CB 1.119 18 residues pruned to eliminate duplicates Z: 23 11.800 1.724 0.439 0.475 0.909 0.545 CB 1.144 23 residues pruned to eliminate duplicates Z: 8 3.952 1.656 -0.046 0.425 0.857 0.286 CB 1.192 8 residues pruned to eliminate duplicates Z: 28 12.296 1.725 0.514 0.400 0.889 0.444 CB 1.133 28 residues pruned to eliminate duplicates Z: 9 9.222 1.624 0.492 0.663 1.000 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 29 16.402 1.763 0.507 0.578 0.929 0.536 CB 1.165 29 residues pruned to eliminate duplicates Z: 33 14.876 1.759 0.470 0.572 0.906 0.562 CB 1.047 33 residues pruned to eliminate duplicates Z: 8 4.696 1.677 0.276 0.424 0.857 0.429 CB 1.047 8 residues pruned to eliminate duplicates Z: 22 10.411 1.769 0.438 0.447 0.905 0.571 CB 1.042 22 residues pruned to eliminate duplicates Z: 33 18.590 1.754 0.544 0.584 0.875 0.625 CB 1.280 33 residues pruned to eliminate duplicates Z: 12 9.850 1.625 0.655 0.552 0.909 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 28 15.400 1.785 0.622 0.585 0.963 0.741 CB 0.979 28 residues pruned to eliminate duplicates Z: 15 12.531 1.718 0.588 0.705 0.929 0.714 CB 1.097 15 residues pruned to eliminate duplicates Z: 15 10.412 1.745 0.440 0.591 0.857 0.643 CB 1.184 15 residues pruned to eliminate duplicates Z: 26 16.076 1.787 0.452 0.578 0.960 0.680 CB 1.198 26 residues pruned to eliminate duplicates Z: 26 18.490 1.823 0.578 0.562 0.960 0.640 CB 1.261 26 residues pruned to eliminate duplicates Z: 27 15.278 1.770 0.472 0.569 0.962 0.731 CB 1.118 27 residues pruned to eliminate duplicates Z: 19 11.572 1.737 0.490 0.521 0.944 0.722 CB 1.093 19 residues pruned to eliminate duplicates Z: 20 13.285 1.742 0.662 0.495 0.895 0.526 CB 1.182 20 residues pruned to eliminate duplicates Z: 19 11.632 1.776 0.492 0.494 0.889 0.611 CB 1.171 19 residues pruned to eliminate duplicates Z: 14 8.426 1.837 0.512 0.344 0.923 0.538 CB 1.080 14 residues pruned to eliminate duplicates Z: 12 13.733 1.926 0.594 0.454 1.000 0.455 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 12.882 1.840 0.740 0.521 0.909 0.636 CB 1.307 23 residues pruned to eliminate duplicates 6 1.718 1.468 0.181 0.376 1.000 0.600 CA 0.506 ? Z: 6 2.924 1.167 1.183 0.283 0.800 0.400 N 0.820 Z: 6 3.106 1.221 1.074 0.297 1.000 0.600 CA 0.689 12 residues pruned to eliminate duplicates Z: 14 12.224 1.714 0.570 0.565 0.923 0.308 CB 1.282 13 residues pruned to eliminate duplicates Z: 6 3.265 1.644 0.048 0.487 1.000 0.800 CB 0.858 5 residues pruned to eliminate duplicates Z: 9 4.888 1.463 0.399 0.423 1.000 0.625 CA 0.915 8 residues pruned to eliminate duplicates Z: 6 5.738 1.485 0.482 0.413 1.000 0.600 CB 1.276 Z: 6 3.129 1.412 0.304 0.300 1.000 0.400 O 0.949 6 residues pruned to eliminate duplicates Z: 11 10.482 1.960 0.490 0.586 0.900 0.800 CB 1.161 17 residues pruned to eliminate duplicates Z: 19 9.515 1.784 0.348 0.397 0.833 0.611 CB 1.248 19 residues pruned to eliminate duplicates Z: 13 13.335 1.930 0.536 0.614 1.000 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 16 11.251 1.808 0.562 0.552 0.800 0.667 CB 1.222 16 residues pruned to eliminate duplicates Z: 21 15.714 1.810 0.493 0.692 0.950 0.750 CB 1.148 19 residues pruned to eliminate duplicates Z: 10 8.638 1.682 0.411 0.856 1.000 0.889 CB 0.895 10 residues pruned to eliminate duplicates Z: 9 8.148 1.652 0.445 0.792 1.000 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 21 13.254 1.813 0.454 0.680 0.900 0.700 CB 1.058 21 residues pruned to eliminate duplicates Z: 8 7.429 1.558 0.780 0.639 1.000 0.429 CB 0.889 8 residues pruned to eliminate duplicates Z: 9 5.834 1.456 0.575 0.500 0.875 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 8 7.661 1.585 0.531 0.563 1.000 0.429 CB 1.122 8 residues pruned to eliminate duplicates 670 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 47 E: 11 F: 15 G: 7 H: 23 I: 48 J: 13 K: 71 L: 66 M: 8 N: 22 O: 18 P: 23 Q: 28 R: 18 S: 19 T: 21 U: 55 V: 20 W: 24 X: 60 Y: 14 Z: 19 CC for partial structure against native data = 32.22 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.464, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, 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. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2792 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 706 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 13.887 1.770 0.500 0.601 0.900 0.650 CB 1.180 B: 30 14.046 1.798 0.520 0.553 0.931 0.621 CB 0.974 22 residues pruned to eliminate duplicates C: 10 16.144 2.024 0.765 0.760 1.000 0.778 CB 1.196 D: 19 13.202 1.754 0.679 0.493 0.833 0.556 CB 1.277 E: 18 12.754 1.693 0.674 0.517 0.765 0.471 CB 1.403 18 residues pruned to eliminate duplicates F: 13 18.464 1.921 0.838 0.640 0.917 0.750 CB 1.445 13 residues pruned to eliminate duplicates G: 9 6.781 1.619 0.516 0.634 0.750 0.750 CB 1.148 H: 12 9.037 1.763 0.750 0.644 1.000 0.727 CB 0.772 11 residues pruned to eliminate duplicates I: 6 3.681 1.475 0.801 0.300 0.800 0.400 CB 0.969 J: 21 17.841 1.790 0.764 0.547 0.950 0.600 CB 1.270 K: 6 3.777 1.541 0.384 0.299 0.800 0.400 CB 1.239 L: 13 11.499 1.685 0.209 0.905 1.000 0.917 CB 1.160 M: 12 10.979 1.819 0.572 0.592 0.818 0.818 N 1.296 N: 8 8.916 1.976 0.394 0.661 1.000 0.857 CB 1.054 O: 13 12.934 1.846 0.511 0.647 1.000 0.833 CB 1.167 P: 9 9.286 1.557 0.352 0.868 1.000 1.000 CB 1.140 Q: 13 8.645 1.597 0.554 0.488 0.833 0.667 CB 1.222 R: 8 8.184 1.828 0.382 0.680 0.857 0.714 CB 1.211 9 residues pruned to eliminate duplicates S: 10 9.948 1.896 0.610 0.629 0.778 0.667 N 1.237 9 residues pruned to eliminate duplicates T: 26 15.487 1.762 0.538 0.623 0.880 0.720 CB 1.156 U: 21 11.669 1.706 0.566 0.753 0.850 0.700 CB 0.916 V: 10 9.825 1.691 0.628 0.669 0.889 0.778 CB 1.146 10 residues pruned to eliminate duplicates W: 9 7.772 1.669 0.173 0.790 1.000 0.750 CB 1.088 X: 8 4.727 1.673 0.013 0.520 0.857 0.429 N 1.206 Y: 11 9.077 1.753 0.608 0.615 0.800 0.700 CB 1.142 Z: 18 7.485 1.709 0.761 0.406 0.647 0.294 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 10.314 1.816 0.788 0.605 1.000 0.625 CB 1.016 9 residues pruned to eliminate duplicates Z: 12 11.426 1.582 0.374 0.706 1.000 0.545 N 1.314 Z: 9 8.401 1.748 0.404 0.887 1.000 1.000 CB 0.873 Z: 7 4.461 1.791 0.123 0.385 0.833 0.667 CB 1.228 Z: 7 10.111 2.011 0.764 0.688 0.833 0.833 CB 1.176 Z: 14 11.528 1.756 0.766 0.410 0.769 0.538 CB 1.473 Z: 19 9.479 1.740 0.703 0.440 0.722 0.444 CB 1.110 7 residues pruned to eliminate duplicates Z: 14 19.671 1.726 0.711 0.849 1.000 0.462 N 1.369 12 residues pruned to eliminate duplicates Z: 8 19.613 1.889 0.794 0.850 1.000 0.857 CB 1.621 Z: 8 8.854 1.498 0.673 0.679 0.857 0.857 N 1.321 Z: 9 3.206 1.473 0.146 0.297 0.750 0.375 N 1.124 Z: 8 8.567 1.652 0.188 0.769 1.000 0.857 CB 1.300 Z: 15 10.981 1.681 0.631 0.571 0.929 0.714 CB 1.076 Z: 17 6.153 1.692 0.360 0.327 0.625 0.375 CB 1.294 Z: 6 6.203 1.761 0.362 0.596 0.800 0.600 CB 1.319 Z: 17 19.157 1.604 1.125 0.841 0.938 0.625 CB 1.117 21 residues pruned to eliminate duplicates Z: 17 13.550 1.710 0.280 0.867 1.000 0.875 CB 1.132 Z: 6 8.396 1.791 0.498 0.611 1.000 0.800 N 1.260 Z: 14 9.607 1.494 0.503 0.800 0.923 0.692 CB 0.990 Z: 19 11.213 1.799 0.398 0.520 0.778 0.667 CB 1.324 Z: 18 12.064 1.787 0.363 0.484 0.941 0.529 CB 1.297 18 residues pruned to eliminate duplicates Z: 7 8.004 1.655 0.820 0.692 0.833 0.833 N 1.092 Z: 10 11.775 1.612 1.022 0.665 0.889 0.778 CB 1.163 Z: 6 5.296 1.450 0.287 0.695 1.000 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 12 11.086 1.801 1.038 0.678 0.818 0.727 CB 0.945 12 residues pruned to eliminate duplicates Z: 18 7.113 1.807 0.392 0.383 0.765 0.529 CB 1.015 Z: 9 9.552 1.777 0.452 0.752 0.875 0.875 CB 1.195 Z: 23 15.423 1.664 0.767 0.563 0.909 0.591 CB 1.157 21 residues pruned to eliminate duplicates Z: 16 11.983 1.767 0.426 0.629 0.933 0.667 CB 1.166 6 residues pruned to eliminate duplicates Z: 9 11.343 1.903 0.268 0.742 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 9.461 1.719 1.117 0.656 0.857 0.714 CB 0.991 Z: 12 7.798 1.678 0.345 0.456 1.000 0.727 CB 1.090 Z: 17 15.433 1.745 0.586 0.769 0.938 0.562 CB 1.171 17 residues pruned to eliminate duplicates Z: 8 7.003 1.498 0.631 0.614 0.857 0.714 CB 1.135 Z: 27 12.619 1.717 0.489 0.536 0.962 0.538 CB 0.972 7 residues pruned to eliminate duplicates Z: 13 9.476 1.841 0.376 0.635 0.917 0.833 CB 1.038 13 residues pruned to eliminate duplicates Z: 11 16.454 1.806 0.584 0.889 1.000 0.900 CB 1.309 13 residues pruned to eliminate duplicates Z: 15 18.358 1.725 0.514 0.890 1.000 1.000 CB 1.352 15 residues pruned to eliminate duplicates Z: 9 14.203 1.833 0.672 0.903 0.875 0.750 CB 1.335 9 residues pruned to eliminate duplicates Z: 16 9.125 1.778 0.410 0.525 0.800 0.533 CB 1.147 10 residues pruned to eliminate duplicates Z: 24 22.193 1.667 0.826 0.845 0.957 0.696 CB 1.181 25 residues pruned to eliminate duplicates Z: 13 9.188 1.883 0.246 0.468 1.000 0.667 CB 1.168 Z: 12 3.303 1.667 0.587 0.267 0.545 0.273 CB 0.900 12 residues pruned to eliminate duplicates Z: 13 7.923 1.782 0.261 0.539 0.750 0.417 N 1.306 13 residues pruned to eliminate duplicates Z: 36 14.493 1.772 0.426 0.476 0.943 0.571 CB 1.054 31 residues pruned to eliminate duplicates Z: 21 21.094 1.734 0.576 0.857 0.950 0.800 CB 1.339 21 residues pruned to eliminate duplicates Z: 12 8.053 1.763 0.728 0.480 0.818 0.364 CB 0.995 12 residues pruned to eliminate duplicates Z: 12 8.991 1.889 0.340 0.556 0.909 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 12 14.462 1.695 0.498 0.921 1.000 0.818 CB 1.209 12 residues pruned to eliminate duplicates Z: 15 7.502 1.582 0.410 0.448 0.786 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 12 11.403 1.503 0.725 0.849 0.909 0.636 CB 1.081 12 residues pruned to eliminate duplicates Z: 11 15.402 1.746 0.585 0.934 1.000 0.900 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 10.588 1.630 0.693 0.727 0.889 0.556 CB 1.172 Z: 22 11.767 1.571 0.509 0.820 0.905 0.714 CB 0.908 22 residues pruned to eliminate duplicates Z: 9 6.047 1.779 0.686 0.310 0.625 0.500 N 1.408 Z: 8 5.168 1.552 0.589 0.590 0.857 0.571 CB 0.848 Z: 31 14.670 1.814 0.576 0.613 0.933 0.700 CB 0.902 31 residues pruned to eliminate duplicates Z: 35 23.782 1.800 0.878 0.699 0.912 0.588 CB 1.103 50 residues pruned to eliminate duplicates Z: 6 3.155 1.495 0.121 0.476 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 2.636 1.446 0.413 0.211 0.714 0.286 CB 0.960 Z: 14 13.743 1.800 0.754 0.547 0.923 0.615 CB 1.248 Z: 13 14.847 1.865 0.670 0.746 0.917 0.667 CB 1.206 13 residues pruned to eliminate duplicates Z: 13 11.414 1.758 0.613 0.784 0.917 0.667 CB 0.987 13 residues pruned to eliminate duplicates Z: 11 5.885 1.418 0.493 0.430 0.900 0.400 CB 1.050 Z: 7 10.277 1.897 0.469 0.608 1.000 0.500 CB 1.359 7 residues pruned to eliminate duplicates Z: 7 3.153 1.515 0.491 0.532 0.667 0.667 CB 0.828 Z: 7 5.084 1.487 0.544 0.642 0.833 0.500 CB 0.950 Z: 16 14.564 1.640 0.600 0.790 0.933 0.800 N 1.190 16 residues pruned to eliminate duplicates 6 1.283 1.642 -0.177 0.178 0.800 0.400 CB 0.783 ? Z: 7 3.337 1.831 0.310 0.403 0.833 0.333 CB 0.755 Z: 14 15.837 1.694 0.632 0.824 0.923 0.846 N 1.300 14 residues pruned to eliminate duplicates Z: 19 12.988 1.729 0.567 0.523 0.889 0.556 CB 1.243 15 residues pruned to eliminate duplicates Z: 9 2.479 1.515 0.510 0.552 0.875 0.875 CB 0.416 Z: 9 6.781 1.598 0.610 0.833 0.875 0.750 CB 0.799 9 residues pruned to eliminate duplicates Z: 7 5.812 1.812 0.112 0.420 1.000 0.667 N 1.279 Z: 6 2.838 1.823 0.423 0.217 0.800 0.400 CB 0.852 Z: 11 6.936 1.590 0.893 0.814 0.900 0.500 CB 0.616 Z: 12 13.783 1.786 0.322 0.919 1.000 0.909 CB 1.241 12 residues pruned to eliminate duplicates Z: 13 12.308 1.781 0.439 0.757 1.000 0.750 CB 1.103 13 residues pruned to eliminate duplicates Z: 13 10.778 1.505 0.545 0.799 0.917 0.667 CB 1.124 15 residues pruned to eliminate duplicates Z: 35 16.779 1.809 0.395 0.594 0.882 0.559 CB 1.182 44 residues pruned to eliminate duplicates Z: 17 18.075 1.705 0.505 0.903 1.000 0.688 CB 1.254 17 residues pruned to eliminate duplicates Z: 15 19.187 1.776 0.438 0.900 1.000 0.857 N 1.435 15 residues pruned to eliminate duplicates Z: 11 9.779 1.660 0.712 0.740 0.900 0.800 CB 0.975 14 residues pruned to eliminate duplicates Z: 7 8.241 1.631 0.826 0.728 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 10 6.980 1.734 0.473 0.545 0.778 0.667 CB 1.121 Z: 16 8.446 1.580 0.401 0.877 0.933 0.933 CB 0.766 16 residues pruned to eliminate duplicates Z: 20 17.646 1.741 0.664 0.860 0.947 0.842 CB 1.085 15 residues pruned to eliminate duplicates Z: 13 6.917 1.572 0.600 0.313 1.000 0.500 CB 0.976 7 residues pruned to eliminate duplicates Z: 17 16.248 1.700 0.505 0.883 0.938 0.750 CB 1.224 16 residues pruned to eliminate duplicates Z: 8 6.563 1.561 0.653 0.463 0.857 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 12 13.010 1.680 0.461 0.892 1.000 0.909 CB 1.148 12 residues pruned to eliminate duplicates Z: 13 7.812 1.698 0.460 0.825 0.750 0.667 CB 0.915 13 residues pruned to eliminate duplicates Z: 11 8.609 1.794 0.567 0.303 1.000 0.600 CB 1.206 12 residues pruned to eliminate duplicates Z: 8 7.592 1.843 0.680 0.543 1.000 0.857 CB 0.888 11 residues pruned to eliminate duplicates Z: 21 13.355 1.735 0.511 0.543 0.900 0.650 CB 1.213 21 residues pruned to eliminate duplicates Z: 7 8.127 1.681 0.877 0.676 0.667 0.667 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 12.920 1.724 0.846 0.811 1.000 1.000 N 1.385 7 residues pruned to eliminate duplicates Z: 14 6.220 1.649 0.296 0.549 0.769 0.769 CB 1.001 Z: 13 5.560 1.581 0.549 0.449 0.833 0.417 CB 0.829 10 residues pruned to eliminate duplicates Z: 13 10.420 1.663 0.689 0.805 0.833 0.583 CB 0.985 13 residues pruned to eliminate duplicates Z: 12 12.870 1.995 0.178 0.545 1.000 0.727 CB 1.580 13 residues pruned to eliminate duplicates Z: 7 2.896 1.694 0.712 0.847 0.833 0.833 CB 0.363 Z: 18 8.829 1.806 0.522 0.438 0.824 0.353 CB 1.009 15 residues pruned to eliminate duplicates Z: 13 10.496 1.784 0.496 0.551 0.917 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 6 5.807 1.637 0.672 0.490 0.800 0.800 O 1.199 Z: 17 12.076 1.698 0.417 0.762 0.875 0.750 CB 1.136 17 residues pruned to eliminate duplicates Z: 15 12.963 1.815 0.674 0.564 0.857 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 15 11.872 1.554 0.579 0.814 0.857 0.571 CB 1.148 15 residues pruned to eliminate duplicates Z: 6 5.448 1.704 0.317 0.537 0.800 0.600 CB 1.309 Z: 9 3.721 1.775 -0.045 0.470 0.750 0.625 CB 1.067 Z: 16 8.988 1.759 0.278 0.548 0.933 0.600 CB 1.055 16 residues pruned to eliminate duplicates Z: 9 5.805 1.578 0.572 0.488 0.750 0.375 CB 1.116 Z: 9 4.284 1.691 -0.098 0.555 0.875 0.750 CB 1.076 Z: 18 14.684 1.692 0.752 0.862 0.882 0.588 CB 1.000 18 residues pruned to eliminate duplicates Z: 12 10.716 1.675 0.303 0.882 1.000 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 6 6.689 1.594 0.513 0.788 0.800 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 12 16.286 1.791 0.482 0.889 1.000 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 9 9.118 1.730 0.381 0.630 0.875 0.750 CB 1.364 Z: 8 8.759 1.650 0.794 0.824 0.857 0.714 CB 0.985 8 residues pruned to eliminate duplicates Z: 7 7.011 1.641 0.746 0.645 0.833 0.833 CB 1.047 Z: 7 5.830 1.580 0.286 0.573 0.833 0.667 CB 1.310 Z: 9 7.670 1.594 0.561 0.848 1.000 0.750 CB 0.809 9 residues pruned to eliminate duplicates Z: 9 4.180 1.489 0.362 0.419 0.875 0.500 CB 0.907 Z: 12 9.223 1.481 0.649 0.898 1.000 0.636 CB 0.815 12 residues pruned to eliminate duplicates Z: 17 10.187 1.771 0.453 0.493 0.812 0.438 CB 1.227 17 residues pruned to eliminate duplicates Z: 18 14.041 1.704 0.714 0.761 0.765 0.412 CB 1.209 18 residues pruned to eliminate duplicates Z: 15 7.768 1.761 0.300 0.506 0.786 0.571 CB 1.148 15 residues pruned to eliminate duplicates Z: 9 13.046 1.799 0.518 0.696 1.000 0.750 CB 1.412 11 residues pruned to eliminate duplicates Z: 11 12.057 1.820 0.454 0.895 1.000 0.900 CB 1.033 11 residues pruned to eliminate duplicates Z: 11 9.891 1.949 0.507 0.552 1.000 0.700 CB 1.012 11 residues pruned to eliminate duplicates Z: 16 15.202 1.627 0.846 0.817 0.933 0.800 CB 1.063 16 residues pruned to eliminate duplicates Z: 14 6.512 1.684 0.339 0.195 0.923 0.308 N 1.249 12 residues pruned to eliminate duplicates Z: 8 7.897 1.801 0.519 0.767 1.000 0.571 CB 0.862 Z: 11 10.662 1.470 0.736 0.655 0.900 0.700 N 1.272 Z: 12 12.842 1.638 0.722 0.889 1.000 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 15 4.346 1.815 0.002 0.285 0.714 0.357 CB 1.139 Z: 30 17.309 1.804 0.479 0.539 0.931 0.724 CB 1.246 30 residues pruned to eliminate duplicates 6 1.599 1.396 0.351 0.310 0.800 0.600 CB 0.585 ? Z: 6 7.677 1.741 0.884 0.756 0.800 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 8.311 1.659 0.597 0.761 1.000 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 2.535 1.536 0.243 0.202 0.714 0.571 CB 1.001 Z: 8 10.129 1.620 1.179 0.612 0.857 0.714 N 1.138 Z: 6 5.625 1.540 0.447 0.670 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 8 5.171 1.693 0.170 0.339 1.000 0.429 N 1.176 Z: 8 6.757 1.652 0.908 0.457 0.714 0.429 N 1.186 8 residues pruned to eliminate duplicates Z: 8 4.950 1.581 0.754 0.419 0.857 0.571 CB 0.857 Z: 10 8.404 1.870 0.287 0.454 1.000 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 14 12.188 1.807 0.341 0.735 1.000 0.692 CB 1.129 14 residues pruned to eliminate duplicates 7 1.986 1.657 0.055 0.305 0.667 0.333 CB 0.864 ? Z: 8 3.638 1.674 0.192 0.312 0.714 0.429 CB 1.188 6 1.277 1.468 -0.178 0.293 0.600 0.400 O 0.995 ? Z: 10 2.341 1.535 0.278 0.272 0.667 0.444 CB 0.773 Z: 7 2.805 1.628 0.630 0.378 0.500 0.500 N 0.983 7 residues pruned to eliminate duplicates Z: 7 12.133 1.917 1.009 0.660 0.833 0.667 CA 1.331 8 residues pruned to eliminate duplicates Z: 12 13.208 1.519 0.606 0.829 0.909 0.545 N 1.351 12 residues pruned to eliminate duplicates Z: 6 4.114 1.645 0.256 0.569 0.800 0.400 CB 1.041 Z: 6 2.258 1.416 0.443 0.522 0.600 0.600 N 0.805 Z: 6 3.937 1.485 0.735 0.620 0.800 0.600 CB 0.763 Z: 14 9.996 1.577 0.718 0.617 0.923 0.615 CB 0.993 14 residues pruned to eliminate duplicates Z: 7 3.425 1.737 0.120 0.542 0.833 0.500 CB 0.828 Z: 8 5.444 1.458 0.702 0.698 0.857 0.571 CB 0.808 Z: 7 6.355 1.668 1.023 0.815 1.000 1.000 CB 0.585 Z: 10 2.840 1.507 0.298 0.211 0.556 0.444 N 1.225 Z: 7 4.348 1.673 0.272 0.809 0.833 0.833 CB 0.765 Z: 13 11.370 1.674 0.514 0.836 0.917 0.667 CB 1.058 12 residues pruned to eliminate duplicates Z: 27 14.030 1.671 0.495 0.496 0.885 0.423 CB 1.250 13 residues pruned to eliminate duplicates Z: 8 2.251 1.448 0.212 0.311 0.857 0.429 CB 0.697 Z: 6 3.404 1.278 0.724 0.476 0.800 0.600 N 0.885 Z: 7 5.769 1.795 0.420 0.482 1.000 0.500 CB 0.942 Z: 16 6.862 1.601 0.504 0.447 0.800 0.533 CB 0.971 16 residues pruned to eliminate duplicates 6 1.753 1.483 0.106 0.292 0.800 0.600 CB 0.755 ? Z: 6 3.029 1.438 0.225 0.295 0.800 0.600 N 1.209 Z: 11 10.472 1.631 0.564 0.837 1.000 0.800 CB 0.971 11 residues pruned to eliminate duplicates Z: 7 2.667 1.639 0.146 0.413 0.833 0.667 CB 0.762 Z: 24 9.594 1.721 0.469 0.549 0.739 0.435 CB 1.020 24 residues pruned to eliminate duplicates Z: 8 7.461 1.433 0.522 0.796 0.857 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 13 6.725 1.749 0.319 0.352 0.833 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 7 7.304 1.538 0.164 0.879 1.000 1.000 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 11.406 1.800 0.572 0.832 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 9 3.527 1.541 -0.075 0.391 0.875 0.250 N 1.122 9 residues pruned to eliminate duplicates Z: 18 6.333 1.537 0.412 0.364 0.824 0.412 CB 0.996 18 residues pruned to eliminate duplicates Z: 13 6.802 1.746 0.144 0.385 0.917 0.417 N 1.212 13 residues pruned to eliminate duplicates Z: 10 8.598 1.855 0.026 0.766 1.000 0.667 CB 1.189 Z: 18 5.174 1.595 0.498 0.343 0.588 0.471 CB 1.059 13 residues pruned to eliminate duplicates Z: 27 10.308 1.626 0.536 0.451 0.769 0.462 N 1.106 38 residues pruned to eliminate duplicates Z: 8 4.629 1.667 0.397 0.313 0.857 0.429 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 2.909 1.596 0.199 0.491 0.833 0.500 CB 0.751 7 residues pruned to eliminate duplicates Z: 9 6.011 1.696 0.489 0.576 0.875 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 12 4.316 1.671 0.357 0.363 0.727 0.545 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 11.873 1.606 0.923 0.609 1.000 0.857 CB 1.310 Z: 10 13.380 1.800 0.583 0.910 1.000 1.000 CB 1.111 Z: 7 3.911 1.503 0.607 0.248 0.833 0.500 CB 1.061 Z: 6 2.318 1.596 0.160 0.416 0.800 0.600 CB 0.765 Z: 16 10.424 1.704 0.491 0.492 0.933 0.533 CB 1.144 16 residues pruned to eliminate duplicates Z: 6 6.031 1.642 1.029 0.803 0.800 0.600 CB 0.777 Z: 7 2.929 1.430 0.451 0.247 0.833 0.333 N 0.926 Z: 17 12.073 1.842 0.553 0.440 0.938 0.688 CB 1.196 8 residues pruned to eliminate duplicates Z: 11 3.128 1.572 0.530 0.544 0.500 0.300 CB 0.788 11 residues pruned to eliminate duplicates Z: 8 6.254 1.703 0.485 0.567 0.857 0.571 N 1.022 8 residues pruned to eliminate duplicates Z: 11 5.983 1.599 0.521 0.535 0.700 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 10 16.554 1.800 0.569 0.935 1.000 1.000 CB 1.361 10 residues pruned to eliminate duplicates Z: 6 5.794 1.398 0.333 0.784 1.000 0.600 CB 1.083 Z: 18 9.368 1.640 0.459 0.530 0.941 0.647 CB 0.980 18 residues pruned to eliminate duplicates Z: 8 3.557 1.654 0.321 0.206 0.714 0.429 CB 1.220 Z: 10 10.836 1.712 0.710 0.629 0.889 0.556 CB 1.229 14 residues pruned to eliminate duplicates Z: 20 13.031 1.690 0.697 0.560 0.895 0.632 CB 1.099 20 residues pruned to eliminate duplicates Z: 7 2.055 1.776 0.028 0.427 0.833 0.500 CB 0.595 Z: 9 8.318 1.669 0.820 0.610 0.750 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 19 9.200 1.638 0.258 0.524 1.000 0.556 CB 1.028 19 residues pruned to eliminate duplicates Z: 9 3.627 1.425 0.102 0.500 1.000 0.250 CB 0.817 Z: 29 18.861 1.860 0.573 0.626 0.964 0.679 CB 1.123 29 residues pruned to eliminate duplicates Z: 11 6.587 1.589 0.605 0.385 0.900 0.700 CB 1.025 14 residues pruned to eliminate duplicates Z: 8 2.852 1.356 0.388 0.392 0.857 0.714 N 0.749 Z: 9 8.860 1.421 0.784 0.912 1.000 0.750 CB 0.875 Z: 24 10.740 1.607 0.585 0.485 0.783 0.652 CB 1.141 22 residues pruned to eliminate duplicates Z: 16 10.554 1.783 0.499 0.431 0.933 0.667 CB 1.173 18 residues pruned to eliminate duplicates Z: 7 2.283 1.397 0.545 0.226 0.667 0.500 N 0.892 Z: 9 6.872 1.650 0.698 0.433 0.750 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 9 3.662 1.643 0.460 0.327 0.625 0.625 CB 1.044 Z: 11 4.428 1.229 0.882 0.349 0.800 0.400 CA 0.892 Z: 11 5.460 1.775 -0.051 0.690 0.900 0.700 CB 0.957 Z: 9 7.404 1.739 0.406 0.656 0.875 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 4.464 1.538 0.511 0.597 0.714 0.429 CB 0.927 Z: 17 6.547 1.659 0.274 0.395 0.812 0.625 CB 1.065 17 residues pruned to eliminate duplicates Z: 16 6.901 1.754 0.418 0.410 0.800 0.467 CB 0.984 16 residues pruned to eliminate duplicates Z: 8 3.586 1.583 0.153 0.529 0.714 0.714 CB 1.010 Z: 13 11.334 1.667 0.588 0.857 0.917 0.667 CB 0.994 13 residues pruned to eliminate duplicates Z: 25 11.060 1.612 0.632 0.475 0.792 0.417 CB 1.112 15 residues pruned to eliminate duplicates Z: 8 3.287 1.555 0.179 0.174 0.857 0.429 CB 1.172 Z: 7 2.832 1.423 0.682 0.258 0.500 0.333 CB 1.275 Z: 6 2.038 1.515 0.196 0.414 0.800 0.600 CB 0.688 Z: 8 7.949 1.697 1.071 0.631 0.714 0.714 CA 1.058 8 residues pruned to eliminate duplicates Z: 7 4.068 1.779 0.327 0.328 0.833 0.500 CB 1.019 Z: 15 5.058 1.627 0.440 0.310 0.643 0.429 CB 1.109 11 residues pruned to eliminate duplicates Z: 8 8.592 1.677 0.553 0.548 0.857 0.571 O 1.388 Z: 6 2.776 1.619 0.221 0.358 0.800 0.800 N 0.915 Z: 6 3.779 1.430 0.475 0.613 0.800 0.400 CA 0.900 Z: 8 4.477 1.658 0.732 0.264 0.857 0.286 CB 0.900 8 residues pruned to eliminate duplicates Z: 10 7.565 1.633 0.685 0.606 0.778 0.778 CB 1.066 Z: 6 4.449 1.429 0.592 0.542 0.800 0.600 N 1.050 Z: 9 2.443 1.482 0.265 0.451 0.875 0.375 CB 0.553 Z: 30 15.509 1.712 0.701 0.578 0.862 0.586 CB 1.064 40 residues pruned to eliminate duplicates Z: 6 4.550 1.541 0.760 0.668 0.800 0.600 CB 0.803 6 residues pruned to eliminate duplicates Z: 9 4.022 1.767 0.064 0.293 0.875 0.625 CB 1.090 9 residues pruned to eliminate duplicates Z: 8 7.720 1.520 0.417 0.824 0.857 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 4.958 1.608 0.479 0.794 0.750 0.750 CB 0.760 9 residues pruned to eliminate duplicates Z: 9 4.069 1.797 0.237 0.337 0.625 0.500 CB 1.236 17 residues pruned to eliminate duplicates Z: 8 9.266 1.863 0.341 0.518 1.000 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 14 9.918 1.637 0.697 0.615 1.000 0.769 CB 0.888 11 residues pruned to eliminate duplicates Z: 6 3.100 1.596 0.597 0.292 0.600 0.400 CB 1.144 Z: 14 7.304 1.628 0.723 0.389 0.846 0.385 CB 0.960 14 residues pruned to eliminate duplicates Z: 11 6.001 1.608 0.370 0.317 0.900 0.500 CB 1.172 Z: 18 7.320 1.545 0.507 0.355 0.882 0.647 CB 1.010 18 residues pruned to eliminate duplicates Z: 10 8.047 1.456 0.303 0.839 0.889 0.778 N 1.188 10 residues pruned to eliminate duplicates Z: 17 17.516 1.747 0.756 0.828 0.938 0.625 CB 1.146 17 residues pruned to eliminate duplicates Z: 22 8.215 1.712 0.449 0.248 0.905 0.524 CB 1.068 14 residues pruned to eliminate duplicates Z: 17 9.626 1.696 0.209 0.529 0.938 0.750 CB 1.217 12 residues pruned to eliminate duplicates Z: 8 4.576 1.834 0.200 0.560 0.714 0.714 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 5.062 1.815 0.391 0.357 0.750 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 12 4.025 1.567 0.191 0.284 0.727 0.364 CB 1.141 Z: 14 11.217 1.775 0.587 0.608 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 23 9.681 1.744 0.182 0.446 0.909 0.500 CB 1.165 23 residues pruned to eliminate duplicates Z: 6 2.832 1.432 0.188 0.479 0.800 0.800 CB 0.950 Z: 6 2.828 1.482 0.366 0.300 0.800 0.600 O 0.976 Z: 8 11.836 1.856 0.712 0.764 1.000 1.000 CB 1.114 17 residues pruned to eliminate duplicates Z: 11 9.753 1.660 0.438 0.649 1.000 0.600 CB 1.125 20 residues pruned to eliminate duplicates Z: 9 4.452 1.628 0.374 0.388 0.625 0.375 CB 1.267 Z: 7 4.635 1.683 0.549 0.316 0.667 0.667 CB 1.333 Z: 20 9.785 1.748 0.757 0.533 0.842 0.737 CB 0.840 20 residues pruned to eliminate duplicates Z: 9 8.392 1.692 0.244 0.575 0.875 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 16 11.489 1.724 0.258 0.864 0.867 0.800 CB 1.157 16 residues pruned to eliminate duplicates Z: 6 3.715 1.835 0.318 0.260 0.600 0.600 CB 1.506 Z: 6 4.619 1.369 0.586 0.552 1.000 0.600 N 0.904 Z: 8 5.469 1.967 0.258 0.580 1.000 0.714 CB 0.774 8 residues pruned to eliminate duplicates Z: 11 7.667 1.414 0.517 0.788 0.900 0.700 CB 0.976 11 residues pruned to eliminate duplicates Z: 8 2.963 1.476 0.219 0.339 0.714 0.429 CB 1.038 5 residues pruned to eliminate duplicates Z: 12 4.765 1.458 0.294 0.498 0.818 0.545 CB 0.933 Z: 12 3.471 1.437 0.463 0.290 0.636 0.364 CB 0.991 Z: 25 8.259 1.654 0.497 0.472 0.792 0.500 CB 0.884 29 residues pruned to eliminate duplicates Z: 13 4.028 1.393 0.348 0.268 0.750 0.250 CB 1.076 Z: 7 3.518 1.396 0.630 0.778 1.000 0.667 CB 0.494 Z: 8 6.746 1.436 0.513 0.758 0.857 0.714 CB 1.088 Z: 21 19.315 1.728 0.705 0.825 1.000 0.600 CB 1.107 21 residues pruned to eliminate duplicates Z: 9 5.665 1.550 0.472 0.772 0.875 0.750 CB 0.789 Z: 10 6.646 1.530 0.493 0.726 0.778 0.556 CB 1.017 10 residues pruned to eliminate duplicates Z: 17 14.209 1.690 0.640 0.643 0.938 0.688 CB 1.196 15 residues pruned to eliminate duplicates Z: 6 3.469 1.598 0.654 0.452 0.600 0.600 CB 1.027 Z: 9 6.809 1.553 0.649 0.798 0.875 0.500 CB 0.828 Z: 21 8.905 1.719 0.120 0.606 0.950 0.600 CB 0.984 21 residues pruned to eliminate duplicates Z: 9 2.692 1.502 0.237 0.191 0.625 0.500 N 1.186 Z: 12 3.333 1.581 0.115 0.290 0.727 0.364 CB 0.993 12 residues pruned to eliminate duplicates Z: 6 2.461 1.678 0.592 0.100 0.600 0.400 CB 1.144 Z: 12 7.840 1.622 0.477 0.423 1.000 0.636 CB 1.069 12 residues pruned to eliminate duplicates Z: 9 6.051 1.461 0.629 0.542 0.875 0.500 N 0.986 9 residues pruned to eliminate duplicates Z: 9 10.619 1.768 0.652 0.693 0.875 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 4.473 1.384 0.356 0.466 0.857 0.429 CB 1.089 Z: 21 17.351 1.783 0.921 0.679 0.950 0.750 CB 1.011 21 residues pruned to eliminate duplicates Z: 10 10.329 1.909 0.133 0.610 1.000 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 9 9.855 1.639 0.403 0.720 1.000 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 15 4.740 1.467 0.261 0.245 0.786 0.357 CB 1.170 10 residues pruned to eliminate duplicates 6 1.743 1.184 -0.081 0.572 0.800 0.600 O 0.835 ? Z: 19 11.299 1.721 0.617 0.484 0.778 0.500 N 1.250 18 residues pruned to eliminate duplicates 7 1.276 1.135 0.777 0.237 0.500 0.333 N 0.701 ? Z: 8 5.165 1.490 0.715 0.829 0.857 0.857 CB 0.671 Using tripeptides from previous cycle as seeds Z: 11 8.715 1.780 0.629 0.416 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 14 4.481 1.579 0.623 0.266 0.538 0.385 N 1.177 14 residues pruned to eliminate duplicates Z: 10 8.763 1.711 0.556 0.588 0.889 0.667 CB 1.134 10 residues pruned to eliminate duplicates Z: 6 4.591 1.443 0.755 0.361 1.000 0.800 CA 0.942 6 residues pruned to eliminate duplicates Z: 8 9.665 1.755 0.740 0.779 1.000 0.857 CB 0.935 8 residues pruned to eliminate duplicates Z: 7 5.657 1.286 0.539 0.591 1.000 0.333 CA 1.070 Z: 13 9.984 1.672 0.381 0.701 0.917 0.833 CB 1.133 13 residues pruned to eliminate duplicates Z: 15 7.068 1.795 0.474 0.267 0.857 0.500 CB 1.086 17 residues pruned to eliminate duplicates Z: 12 8.314 1.657 0.452 0.859 0.818 0.727 CB 0.937 12 residues pruned to eliminate duplicates Z: 18 14.646 1.720 0.684 0.575 1.000 0.647 CB 1.140 18 residues pruned to eliminate duplicates Z: 22 12.705 1.684 0.582 0.490 0.857 0.524 CB 1.226 22 residues pruned to eliminate duplicates Z: 24 14.720 1.653 0.668 0.567 0.913 0.609 CB 1.143 33 residues pruned to eliminate duplicates Z: 9 12.495 1.718 0.994 0.854 1.000 1.000 CB 0.952 9 residues pruned to eliminate duplicates Z: 18 16.169 1.755 0.700 0.584 0.941 0.765 CB 1.289 18 residues pruned to eliminate duplicates Z: 11 9.479 1.673 0.805 0.745 0.900 0.500 CB 0.886 11 residues pruned to eliminate duplicates Z: 17 8.060 1.571 0.526 0.323 0.938 0.562 CB 1.090 17 residues pruned to eliminate duplicates Z: 25 14.357 1.694 0.548 0.580 0.917 0.667 CB 1.128 25 residues pruned to eliminate duplicates Z: 24 13.679 1.740 0.558 0.559 1.000 0.435 CB 0.993 24 residues pruned to eliminate duplicates Z: 22 13.911 1.762 0.415 0.594 0.952 0.524 CB 1.168 22 residues pruned to eliminate duplicates Z: 21 11.653 1.643 0.432 0.436 0.900 0.550 CB 1.315 21 residues pruned to eliminate duplicates Z: 25 13.439 1.709 0.551 0.545 0.833 0.667 CB 1.189 25 residues pruned to eliminate duplicates Z: 17 9.608 1.660 0.378 0.616 0.812 0.500 CB 1.158 17 residues pruned to eliminate duplicates Z: 22 7.401 1.627 0.464 0.380 0.810 0.429 CB 0.952 22 residues pruned to eliminate duplicates Z: 10 4.951 1.563 0.643 0.434 0.778 0.333 CB 0.885 10 residues pruned to eliminate duplicates Z: 27 12.321 1.658 0.597 0.431 0.846 0.500 CB 1.158 27 residues pruned to eliminate duplicates Z: 6 6.983 1.392 0.698 0.693 1.000 0.800 N 1.108 4 residues pruned to eliminate duplicates Z: 7 6.721 1.417 0.818 0.838 1.000 0.667 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 5.260 1.270 0.789 0.835 1.000 0.600 N 0.776 6 residues pruned to eliminate duplicates Z: 15 8.917 1.668 0.775 0.464 0.786 0.357 CB 1.062 16 residues pruned to eliminate duplicates Z: 9 7.732 1.756 0.672 0.460 0.875 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 7.018 1.747 0.634 0.382 0.875 0.375 CB 1.126 9 residues pruned to eliminate duplicates Z: 11 7.764 1.809 0.377 0.388 0.900 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 13 6.643 1.670 0.354 0.281 1.000 0.250 CB 1.087 13 residues pruned to eliminate duplicates Z: 10 8.584 1.880 0.355 0.374 1.000 0.556 CB 1.285 10 residues pruned to eliminate duplicates Z: 15 10.371 1.768 0.395 0.347 0.929 0.500 CB 1.429 18 residues pruned to eliminate duplicates Z: 10 10.366 1.573 0.307 0.896 1.000 0.889 CB 1.204 9 residues pruned to eliminate duplicates Z: 11 9.790 1.589 0.506 0.855 0.900 0.900 CB 1.061 9 residues pruned to eliminate duplicates Z: 10 10.235 1.585 0.382 0.890 1.000 0.889 CB 1.121 10 residues pruned to eliminate duplicates Z: 13 7.108 1.389 0.347 0.772 0.917 0.750 CB 0.940 13 residues pruned to eliminate duplicates Z: 13 10.042 1.542 0.484 0.666 0.917 0.750 N 1.185 12 residues pruned to eliminate duplicates Z: 10 12.205 1.586 0.509 0.851 1.000 0.889 N 1.258 10 residues pruned to eliminate duplicates Z: 16 9.510 1.469 0.597 0.559 0.867 0.533 N 1.140 12 residues pruned to eliminate duplicates Z: 11 8.691 1.560 0.418 0.875 1.000 0.800 CB 0.903 11 residues pruned to eliminate duplicates Z: 10 4.037 1.380 0.440 0.421 0.889 0.444 CB 0.827 10 residues pruned to eliminate duplicates Z: 21 8.869 1.646 0.389 0.330 0.850 0.350 CB 1.229 47 residues pruned to eliminate duplicates Z: 6 2.096 1.351 0.620 0.226 0.600 0.200 C 0.982 Z: 8 3.214 1.659 0.294 0.280 0.571 0.286 CB 1.270 8 residues pruned to eliminate duplicates Z: 30 7.731 1.665 0.228 0.324 0.759 0.345 CB 1.123 36 residues pruned to eliminate duplicates Z: 45 11.665 1.722 0.446 0.404 0.727 0.455 CB 1.075 44 residues pruned to eliminate duplicates Z: 9 4.069 1.343 0.671 0.546 0.750 0.375 CB 0.817 9 residues pruned to eliminate duplicates Z: 9 4.202 1.767 0.192 0.423 0.625 0.000 CB 1.223 9 residues pruned to eliminate duplicates 6 1.709 1.424 0.695 0.338 0.600 0.400 CB 0.630 ? Z: 13 4.652 1.517 0.517 0.268 0.667 0.167 CB 1.141 Z: 6 3.131 1.490 0.376 0.200 0.800 0.400 N 1.220 Z: 7 5.629 1.614 0.194 0.474 1.000 0.000 CB 1.224 26 residues pruned to eliminate duplicates Z: 10 8.985 1.734 0.444 0.742 1.000 0.444 CB 0.963 10 residues pruned to eliminate duplicates Z: 6 4.100 1.846 0.298 0.532 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 6 4.672 1.877 0.141 0.765 0.800 0.400 CB 0.964 7 residues pruned to eliminate duplicates Z: 9 12.087 1.781 0.604 0.853 1.000 0.750 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 12.180 1.757 0.694 0.869 1.000 1.000 CB 1.057 9 residues pruned to eliminate duplicates Z: 10 12.905 1.648 0.781 0.856 1.000 0.556 CB 1.081 9 residues pruned to eliminate duplicates Z: 10 12.939 1.772 0.502 0.862 1.000 0.778 CB 1.189 10 residues pruned to eliminate duplicates Z: 6 5.367 1.473 0.709 0.784 0.800 0.600 O 0.928 6 residues pruned to eliminate duplicates Z: 7 3.639 1.495 0.697 0.445 0.833 0.167 CB 0.743 6 residues pruned to eliminate duplicates Z: 7 5.694 1.456 1.274 0.482 0.833 0.500 N 0.858 3 residues pruned to eliminate duplicates Z: 7 3.798 1.411 0.600 0.417 0.833 0.667 CB 0.899 7 residues pruned to eliminate duplicates Z: 22 14.517 1.822 0.492 0.632 0.905 0.762 CB 1.137 34 residues pruned to eliminate duplicates Z: 20 14.267 1.833 0.578 0.557 0.895 0.789 CB 1.196 20 residues pruned to eliminate duplicates Z: 20 13.423 1.850 0.391 0.522 0.895 0.684 CB 1.309 20 residues pruned to eliminate duplicates Z: 19 16.728 1.864 0.562 0.577 0.944 0.889 CB 1.331 19 residues pruned to eliminate duplicates Z: 21 14.146 1.814 0.544 0.542 0.900 0.700 CB 1.204 21 residues pruned to eliminate duplicates Z: 22 16.607 1.892 0.431 0.646 0.905 0.762 CB 1.291 22 residues pruned to eliminate duplicates Z: 20 14.034 1.873 0.469 0.533 0.895 0.737 CB 1.266 20 residues pruned to eliminate duplicates Z: 21 16.650 1.857 0.483 0.650 1.000 0.800 CB 1.176 21 residues pruned to eliminate duplicates Z: 13 10.157 1.822 0.236 0.595 0.917 0.667 CB 1.298 13 residues pruned to eliminate duplicates Z: 21 15.034 1.810 0.642 0.545 0.850 0.700 CB 1.273 21 residues pruned to eliminate duplicates Z: 25 17.357 1.770 0.665 0.595 0.875 0.750 CB 1.255 25 residues pruned to eliminate duplicates Z: 42 18.746 1.847 0.467 0.499 0.829 0.537 CB 1.304 42 residues pruned to eliminate duplicates Z: 26 14.078 1.784 0.509 0.574 0.800 0.640 CB 1.217 26 residues pruned to eliminate duplicates Z: 25 16.435 1.790 0.615 0.509 0.875 0.708 CB 1.314 25 residues pruned to eliminate duplicates Z: 32 15.834 1.774 0.573 0.515 0.839 0.548 CB 1.197 32 residues pruned to eliminate duplicates Z: 14 12.300 1.850 0.623 0.614 0.769 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 14 12.511 1.795 0.565 0.594 0.846 0.308 CB 1.335 14 residues pruned to eliminate duplicates Z: 39 13.583 1.726 0.514 0.431 0.763 0.289 CB 1.186 39 residues pruned to eliminate duplicates Z: 11 10.212 1.698 0.834 0.795 0.900 0.200 CB 0.890 11 residues pruned to eliminate duplicates Z: 12 14.238 1.727 0.960 0.732 0.818 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 31 14.706 1.747 0.656 0.475 0.833 0.433 CB 1.142 31 residues pruned to eliminate duplicates Z: 26 20.066 1.796 0.818 0.579 0.880 0.560 CB 1.295 26 residues pruned to eliminate duplicates Z: 32 8.602 1.643 0.426 0.303 0.742 0.387 CB 1.107 41 residues pruned to eliminate duplicates Z: 23 8.710 1.801 0.251 0.384 0.773 0.318 CB 1.206 23 residues pruned to eliminate duplicates Z: 24 9.753 1.777 0.333 0.381 0.739 0.261 CB 1.317 19 residues pruned to eliminate duplicates Z: 12 8.573 1.700 0.352 0.654 0.909 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 25 12.833 1.732 0.364 0.542 0.833 0.583 CB 1.277 25 residues pruned to eliminate duplicates Z: 18 12.608 1.901 0.271 0.608 0.941 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 35 16.801 1.840 0.352 0.578 0.882 0.559 CB 1.218 35 residues pruned to eliminate duplicates Z: 22 12.115 1.817 0.313 0.558 0.810 0.667 CB 1.295 22 residues pruned to eliminate duplicates Z: 20 14.306 1.841 0.385 0.602 0.895 0.684 CB 1.305 20 residues pruned to eliminate duplicates Z: 17 6.705 1.782 0.053 0.407 0.875 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 19 10.344 1.805 0.302 0.508 0.833 0.444 CB 1.234 19 residues pruned to eliminate duplicates Z: 15 9.761 1.853 0.349 0.426 0.857 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 21 8.763 1.726 0.263 0.351 0.800 0.500 CB 1.321 21 residues pruned to eliminate duplicates Z: 16 8.879 1.667 0.332 0.444 0.867 0.533 CB 1.262 16 residues pruned to eliminate duplicates Z: 16 11.730 1.791 0.350 0.519 0.933 0.467 CB 1.317 16 residues pruned to eliminate duplicates Z: 17 9.874 1.803 0.194 0.553 1.000 0.625 CB 1.089 17 residues pruned to eliminate duplicates Z: 24 11.384 1.801 0.340 0.568 0.870 0.696 CB 1.058 24 residues pruned to eliminate duplicates Z: 15 11.694 1.859 0.293 0.538 0.929 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 18 8.615 1.730 0.273 0.460 0.765 0.353 CB 1.292 18 residues pruned to eliminate duplicates Z: 13 8.483 1.797 0.565 0.441 0.750 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 17 12.076 1.859 0.440 0.500 0.812 0.562 CB 1.388 17 residues pruned to eliminate duplicates Z: 18 10.677 1.808 0.373 0.457 0.882 0.412 CB 1.235 18 residues pruned to eliminate duplicates Z: 19 13.565 1.730 0.670 0.475 0.889 0.500 CB 1.276 24 residues pruned to eliminate duplicates Z: 6 2.321 1.578 0.199 0.404 0.800 0.800 CB 0.759 6 residues pruned to eliminate duplicates Z: 17 10.341 1.698 0.658 0.594 0.750 0.438 CB 1.119 17 residues pruned to eliminate duplicates Z: 15 12.366 1.823 0.594 0.566 0.786 0.643 CB 1.357 21 residues pruned to eliminate duplicates Z: 6 7.753 1.696 0.703 0.312 1.000 0.400 O 1.478 9 residues pruned to eliminate duplicates Z: 6 3.991 1.642 0.206 0.618 0.800 0.000 CB 1.008 Z: 6 2.355 1.375 0.559 0.403 1.000 0.600 CB 0.544 Z: 7 4.074 1.317 0.459 0.430 1.000 0.333 O 0.930 Z: 6 6.036 1.594 0.926 0.364 0.800 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 10 13.508 1.928 0.750 0.627 0.889 0.667 N 1.332 10 residues pruned to eliminate duplicates Z: 12 9.746 1.815 0.601 0.527 0.909 0.545 N 1.083 12 residues pruned to eliminate duplicates Z: 11 15.984 1.927 0.724 0.604 1.000 0.700 N 1.378 11 residues pruned to eliminate duplicates Z: 18 9.241 1.760 0.420 0.465 0.765 0.529 N 1.216 18 residues pruned to eliminate duplicates Z: 19 8.015 1.754 0.420 0.407 0.722 0.500 N 1.157 19 residues pruned to eliminate duplicates Z: 22 13.219 1.736 0.412 0.492 0.857 0.524 N 1.384 22 residues pruned to eliminate duplicates Z: 8 10.495 1.396 0.883 0.884 1.000 0.857 CB 1.090 Z: 13 8.481 1.600 0.421 0.563 0.917 0.417 CB 1.106 11 residues pruned to eliminate duplicates Z: 10 7.496 1.773 0.307 0.776 0.889 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 15 6.676 1.710 0.183 0.510 0.857 0.500 CB 1.019 15 residues pruned to eliminate duplicates Z: 27 10.390 1.821 0.192 0.421 0.846 0.577 CB 1.203 27 residues pruned to eliminate duplicates Z: 25 9.326 1.721 0.465 0.368 0.875 0.500 CB 0.995 20 residues pruned to eliminate duplicates Z: 9 9.605 1.876 0.447 0.700 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 24 10.879 1.844 0.192 0.491 0.826 0.565 CB 1.262 27 residues pruned to eliminate duplicates Z: 10 8.091 1.900 0.152 0.637 0.889 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 17 8.663 1.854 0.293 0.452 0.750 0.562 CB 1.265 17 residues pruned to eliminate duplicates Z: 16 9.811 1.897 0.296 0.499 0.933 0.533 CB 1.105 16 residues pruned to eliminate duplicates Z: 19 11.337 1.861 0.508 0.466 0.778 0.444 CB 1.267 19 residues pruned to eliminate duplicates Z: 15 7.246 1.927 0.235 0.391 0.786 0.214 CB 1.162 15 residues pruned to eliminate duplicates Z: 23 11.066 1.742 0.416 0.488 0.864 0.455 CB 1.121 19 residues pruned to eliminate duplicates Z: 6 2.488 1.320 0.579 0.181 0.800 0.400 N 0.980 Z: 6 2.759 1.603 0.710 0.533 0.600 0.600 N 0.726 6 residues pruned to eliminate duplicates Z: 6 2.416 1.672 0.049 0.312 0.800 0.600 N 0.948 6 residues pruned to eliminate duplicates Z: 13 5.689 1.677 0.434 0.312 0.833 0.500 CB 1.008 Z: 16 12.165 1.759 0.447 0.838 1.000 0.733 CB 0.923 29 residues pruned to eliminate duplicates Z: 20 14.890 1.765 0.645 0.746 0.895 0.474 CB 1.055 20 residues pruned to eliminate duplicates Z: 14 8.698 1.701 0.542 0.577 0.846 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 21 15.299 1.665 0.687 0.763 0.950 0.550 CB 1.015 21 residues pruned to eliminate duplicates Z: 17 10.880 1.687 0.621 0.631 0.875 0.625 CB 1.005 17 residues pruned to eliminate duplicates Z: 27 17.598 1.732 0.696 0.711 0.846 0.692 CB 1.146 47 residues pruned to eliminate duplicates Z: 20 17.866 1.760 0.726 0.848 0.947 0.737 CB 1.056 20 residues pruned to eliminate duplicates Z: 10 15.589 1.812 1.041 0.867 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 14 13.976 1.703 0.830 0.817 1.000 0.769 CB 0.944 14 residues pruned to eliminate duplicates Z: 9 11.926 1.823 0.983 0.836 0.750 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 12 11.637 1.753 0.735 0.762 0.909 0.818 CB 1.006 12 residues pruned to eliminate duplicates Z: 30 21.530 1.761 0.823 0.666 0.931 0.759 CB 1.148 29 residues pruned to eliminate duplicates Z: 16 17.258 1.644 0.951 0.879 0.933 0.800 CB 1.080 16 residues pruned to eliminate duplicates Z: 22 9.945 1.537 0.829 0.483 0.762 0.476 CB 1.030 22 residues pruned to eliminate duplicates Z: 14 12.083 1.675 0.973 0.651 0.769 0.385 CB 1.145 13 residues pruned to eliminate duplicates Z: 9 6.314 1.399 0.716 0.801 0.750 0.750 CA 0.954 9 residues pruned to eliminate duplicates Z: 14 9.813 1.625 0.769 0.618 0.846 0.538 N 1.002 14 residues pruned to eliminate duplicates Z: 7 4.998 1.920 0.756 0.190 0.667 0.167 N 1.316 5 residues pruned to eliminate duplicates Z: 6 2.701 1.526 0.277 0.416 0.800 0.200 N 0.846 7 residues pruned to eliminate duplicates Z: 6 2.545 1.634 0.394 0.264 0.600 0.200 N 1.089 6 residues pruned to eliminate duplicates Z: 15 5.774 1.831 0.477 0.404 0.643 0.500 CB 0.982 15 residues pruned to eliminate duplicates Z: 6 3.319 1.500 0.702 0.421 0.800 0.400 O 0.789 6 residues pruned to eliminate duplicates Z: 17 9.138 1.836 0.657 0.439 0.875 0.562 CB 0.914 16 residues pruned to eliminate duplicates Z: 6 3.590 1.424 0.482 0.427 1.000 0.800 N 0.821 6 residues pruned to eliminate duplicates Z: 14 5.662 1.782 0.224 0.497 1.000 0.615 CB 0.723 14 residues pruned to eliminate duplicates Z: 12 5.729 1.770 0.689 0.605 1.000 0.818 CB 0.523 12 residues pruned to eliminate duplicates Z: 12 7.100 1.745 0.627 0.570 0.909 0.455 CB 0.775 12 residues pruned to eliminate duplicates Z: 9 13.364 1.907 0.337 0.770 1.000 0.500 CB 1.459 9 residues pruned to eliminate duplicates Z: 17 16.424 1.772 0.399 0.765 0.938 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 22 13.210 1.754 0.668 0.544 0.952 0.571 CB 0.991 30 residues pruned to eliminate duplicates Z: 11 12.816 1.693 0.586 0.807 1.000 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 26 16.350 1.781 0.549 0.682 0.920 0.640 CB 1.090 26 residues pruned to eliminate duplicates Z: 33 13.671 1.720 0.606 0.492 0.781 0.562 CB 1.129 33 residues pruned to eliminate duplicates Z: 25 15.782 1.779 0.556 0.676 0.917 0.708 CB 1.080 25 residues pruned to eliminate duplicates Z: 27 14.754 1.735 0.680 0.625 0.846 0.500 CB 1.043 27 residues pruned to eliminate duplicates Z: 22 10.631 1.630 0.527 0.571 0.762 0.429 CB 1.142 22 residues pruned to eliminate duplicates Z: 19 16.601 1.765 0.537 0.677 0.944 0.722 CB 1.298 19 residues pruned to eliminate duplicates Z: 18 17.705 1.764 0.566 0.677 1.000 0.647 CB 1.321 18 residues pruned to eliminate duplicates Z: 28 16.427 1.801 0.659 0.661 0.852 0.519 CB 1.070 28 residues pruned to eliminate duplicates Z: 16 17.757 1.797 0.581 0.767 0.933 0.667 CB 1.365 16 residues pruned to eliminate duplicates Z: 20 19.231 1.753 0.654 0.744 0.947 0.579 CB 1.291 20 residues pruned to eliminate duplicates Z: 17 11.238 1.618 0.536 0.470 0.875 0.625 N 1.332 17 residues pruned to eliminate duplicates Z: 22 11.113 1.749 0.460 0.622 0.762 0.571 CB 1.111 22 residues pruned to eliminate duplicates Z: 10 6.439 1.640 0.541 0.366 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 23 20.873 1.774 0.742 0.739 0.955 0.636 CB 1.218 23 residues pruned to eliminate duplicates Z: 34 20.647 1.781 0.595 0.657 0.879 0.636 CB 1.244 34 residues pruned to eliminate duplicates Z: 22 12.738 1.732 0.718 0.523 0.857 0.524 CB 1.065 22 residues pruned to eliminate duplicates Z: 15 10.885 1.766 0.718 0.567 0.857 0.571 CB 1.048 15 residues pruned to eliminate duplicates Z: 14 10.725 1.766 0.797 0.621 0.923 0.538 CB 0.906 14 residues pruned to eliminate duplicates Z: 15 6.531 1.731 0.635 0.608 0.786 0.571 CB 0.708 15 residues pruned to eliminate duplicates Z: 23 16.993 1.796 0.734 0.587 0.955 0.636 CB 1.121 23 residues pruned to eliminate duplicates Z: 15 9.201 1.806 0.841 0.468 0.786 0.429 CB 0.972 15 residues pruned to eliminate duplicates Z: 38 19.058 1.794 0.659 0.627 0.892 0.757 CB 1.048 38 residues pruned to eliminate duplicates Z: 31 12.724 1.720 0.517 0.498 0.833 0.500 CB 1.070 38 residues pruned to eliminate duplicates Z: 38 11.149 1.655 0.494 0.360 0.811 0.541 CB 1.063 38 residues pruned to eliminate duplicates Z: 34 14.978 1.709 0.425 0.552 0.879 0.545 CB 1.158 34 residues pruned to eliminate duplicates Z: 22 13.743 1.794 0.602 0.457 0.810 0.619 CB 1.346 22 residues pruned to eliminate duplicates Z: 28 14.002 1.749 0.668 0.558 0.815 0.630 CB 1.071 28 residues pruned to eliminate duplicates Z: 31 14.655 1.711 0.672 0.514 0.800 0.533 CB 1.154 31 residues pruned to eliminate duplicates Z: 29 14.926 1.736 0.703 0.535 0.857 0.607 CB 1.076 29 residues pruned to eliminate duplicates Z: 29 12.127 1.716 0.459 0.515 0.786 0.571 CB 1.148 29 residues pruned to eliminate duplicates Z: 32 12.742 1.682 0.522 0.504 0.806 0.548 CB 1.104 32 residues pruned to eliminate duplicates Z: 34 16.821 1.697 0.550 0.551 0.848 0.545 CB 1.249 34 residues pruned to eliminate duplicates Z: 44 17.347 1.749 0.535 0.500 0.814 0.465 CB 1.210 44 residues pruned to eliminate duplicates Z: 14 10.401 1.676 0.667 0.498 0.923 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 19 9.443 1.628 0.340 0.460 0.889 0.611 CB 1.195 19 residues pruned to eliminate duplicates Z: 31 16.840 1.753 0.628 0.532 0.833 0.467 CB 1.252 31 residues pruned to eliminate duplicates Z: 52 23.345 1.774 0.638 0.595 0.882 0.706 CB 1.164 52 residues pruned to eliminate duplicates Z: 65 22.748 1.776 0.645 0.501 0.859 0.578 CB 1.131 65 residues pruned to eliminate duplicates Z: 28 13.843 1.677 0.553 0.479 0.889 0.519 CB 1.175 41 residues pruned to eliminate duplicates Z: 28 16.334 1.723 0.616 0.509 0.889 0.481 CB 1.259 28 residues pruned to eliminate duplicates Z: 12 10.995 1.691 0.416 0.636 1.000 0.818 CB 1.219 12 residues pruned to eliminate duplicates Z: 9 3.366 1.402 0.428 0.398 0.625 0.250 N 1.059 9 residues pruned to eliminate duplicates Z: 6 4.377 1.449 0.147 0.546 1.000 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 36 12.314 1.685 0.472 0.497 0.800 0.514 CB 1.052 36 residues pruned to eliminate duplicates Z: 22 15.342 1.747 0.782 0.631 0.952 0.667 CB 0.998 22 residues pruned to eliminate duplicates Z: 35 20.124 1.797 0.633 0.653 0.882 0.794 CB 1.156 35 residues pruned to eliminate duplicates Z: 9 10.102 1.897 0.950 0.595 0.750 0.750 CB 1.176 Z: 10 3.654 1.282 0.803 0.383 0.778 0.222 O 0.767 10 residues pruned to eliminate duplicates Z: 9 11.075 1.816 0.421 0.645 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 15 13.738 1.750 0.513 0.596 1.000 0.643 CB 1.266 14 residues pruned to eliminate duplicates Z: 8 6.231 1.398 0.562 0.551 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 12 10.779 1.856 0.375 0.601 1.000 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 12 12.994 1.867 0.604 0.559 1.000 0.727 CB 1.236 12 residues pruned to eliminate duplicates Z: 14 12.491 1.824 0.419 0.606 1.000 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 12 10.582 1.831 0.339 0.525 1.000 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 9.991 1.752 0.451 0.479 0.875 0.625 CB 1.147 17 residues pruned to eliminate duplicates Z: 13 13.189 1.863 0.497 0.540 1.000 0.667 CB 1.313 13 residues pruned to eliminate duplicates Z: 28 11.319 1.647 0.380 0.523 0.926 0.593 CB 1.012 28 residues pruned to eliminate duplicates Z: 7 5.438 1.452 0.357 0.596 1.000 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 7.242 1.584 0.185 0.582 1.000 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 7 8.471 1.585 0.371 0.665 1.000 0.667 O 1.367 7 residues pruned to eliminate duplicates Z: 8 8.530 1.637 0.182 0.709 1.000 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 9.654 1.647 0.388 0.680 1.000 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 5.598 1.523 0.345 0.484 0.875 0.625 CB 1.123 8 residues pruned to eliminate duplicates Z: 8 7.950 1.640 0.397 0.628 0.857 0.857 CB 1.357 8 residues pruned to eliminate duplicates Z: 10 5.598 1.597 0.717 0.437 0.667 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 7 4.434 1.413 0.571 0.707 0.667 0.333 N 1.014 Z: 9 5.825 1.454 0.415 0.617 0.750 0.375 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 4.441 1.407 0.403 0.742 0.667 0.500 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 10.100 1.518 0.824 0.774 0.857 0.286 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 6.233 1.449 0.865 0.739 0.833 0.667 CB 0.912 6 residues pruned to eliminate duplicates Z: 8 7.702 1.488 0.751 0.776 0.714 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 22 9.558 1.493 0.658 0.444 0.762 0.476 N 1.171 6 residues pruned to eliminate duplicates Z: 6 3.417 1.324 0.445 0.523 1.000 0.800 CB 0.780 6 residues pruned to eliminate duplicates Z: 21 14.143 1.725 0.625 0.514 0.850 0.550 CB 1.309 31 residues pruned to eliminate duplicates Z: 6 9.111 1.478 1.135 0.480 1.000 0.800 N 1.318 6 residues pruned to eliminate duplicates Z: 7 12.299 1.723 0.889 0.617 1.000 0.667 N 1.381 7 residues pruned to eliminate duplicates Z: 24 18.266 1.721 0.777 0.504 0.957 0.652 CB 1.296 28 residues pruned to eliminate duplicates Z: 7 2.251 1.314 0.456 0.347 0.667 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 25 15.847 1.731 0.701 0.468 0.917 0.542 CB 1.237 25 residues pruned to eliminate duplicates Z: 24 15.502 1.693 0.718 0.549 0.870 0.652 CB 1.219 25 residues pruned to eliminate duplicates 6 1.738 1.299 0.324 0.274 0.800 0.400 CB 0.730 ? Z: 6 4.068 1.415 0.865 0.286 0.800 0.800 CA 1.096 6 residues pruned to eliminate duplicates Z: 9 12.219 1.826 0.995 0.748 0.875 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 12.315 1.871 0.534 0.573 1.000 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 17 13.296 1.739 0.521 0.479 1.000 0.750 CB 1.284 13 residues pruned to eliminate duplicates Z: 6 5.616 1.341 0.978 0.449 1.000 0.600 N 0.997 6 residues pruned to eliminate duplicates Z: 14 14.390 1.835 0.757 0.623 0.923 0.769 CB 1.194 14 residues pruned to eliminate duplicates Z: 16 11.687 1.804 0.477 0.649 0.867 0.800 CB 1.138 13 residues pruned to eliminate duplicates 6 1.879 1.448 0.483 0.295 1.000 0.000 CB 0.492 ? Z: 13 8.419 1.560 0.355 0.729 0.917 0.583 O 1.020 13 residues pruned to eliminate duplicates Z: 15 8.722 1.745 0.411 0.677 0.714 0.571 CB 1.126 15 residues pruned to eliminate duplicates Z: 12 11.966 1.694 0.427 0.843 1.000 0.636 O 1.112 13 residues pruned to eliminate duplicates Z: 17 14.872 1.743 0.438 0.811 0.875 0.625 CB 1.293 17 residues pruned to eliminate duplicates Z: 17 15.473 1.736 0.410 0.864 0.938 0.812 CB 1.236 16 residues pruned to eliminate duplicates Z: 18 16.533 1.694 0.511 0.831 0.941 0.824 CB 1.250 18 residues pruned to eliminate duplicates Z: 14 14.790 1.807 0.455 0.899 1.000 1.000 CB 1.115 14 residues pruned to eliminate duplicates Z: 15 12.901 1.792 0.245 0.857 1.000 0.786 CB 1.139 15 residues pruned to eliminate duplicates Z: 17 17.700 1.783 0.554 0.837 0.938 0.688 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 17.948 1.783 0.816 0.880 0.857 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 15 9.780 1.750 0.599 0.735 0.643 0.429 CB 1.177 15 residues pruned to eliminate duplicates Z: 14 10.206 1.785 0.762 0.612 0.692 0.615 CB 1.169 15 residues pruned to eliminate duplicates Z: 17 18.299 1.717 0.725 0.905 0.938 0.500 CB 1.172 17 residues pruned to eliminate duplicates Z: 18 16.220 1.731 0.603 0.787 0.882 0.529 CB 1.248 18 residues pruned to eliminate duplicates Z: 15 15.476 1.698 0.727 0.781 0.929 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 17 10.681 1.677 0.588 0.689 0.750 0.438 CB 1.125 17 residues pruned to eliminate duplicates Z: 24 15.184 1.745 0.537 0.575 0.870 0.565 CB 1.263 21 residues pruned to eliminate duplicates Z: 6 2.778 1.491 0.233 0.352 1.000 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 21 16.993 1.793 0.669 0.592 0.900 0.650 CB 1.292 21 residues pruned to eliminate duplicates Z: 12 12.728 1.695 0.968 0.626 0.818 0.727 CB 1.248 12 residues pruned to eliminate duplicates Z: 11 13.482 1.672 0.811 0.683 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 21 15.161 1.755 0.567 0.559 0.950 0.600 CB 1.226 21 residues pruned to eliminate duplicates Z: 10 17.740 1.759 0.872 0.746 1.000 0.889 CB 1.442 14 residues pruned to eliminate duplicates Z: 6 6.088 1.665 0.459 0.451 1.000 0.600 N 1.179 6 residues pruned to eliminate duplicates Z: 13 8.268 1.752 0.430 0.456 0.917 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 24 10.280 1.571 0.524 0.408 0.913 0.522 CB 1.079 23 residues pruned to eliminate duplicates Z: 7 3.377 1.520 0.512 0.266 0.833 0.500 CB 0.939 6 residues pruned to eliminate duplicates Z: 6 2.002 1.320 0.478 0.341 0.800 0.200 N 0.682 6 residues pruned to eliminate duplicates Z: 21 9.046 1.628 0.445 0.573 0.900 0.600 CB 0.890 22 residues pruned to eliminate duplicates Z: 9 10.190 1.623 0.937 0.876 1.000 0.875 CB 0.833 9 residues pruned to eliminate duplicates Z: 11 8.881 1.548 0.837 0.877 1.000 0.300 CB 0.717 11 residues pruned to eliminate duplicates Z: 14 11.316 1.612 0.666 0.725 1.000 0.846 CB 0.954 14 residues pruned to eliminate duplicates Z: 11 9.581 1.656 0.817 0.730 0.900 0.700 CB 0.910 11 residues pruned to eliminate duplicates Z: 17 6.760 1.623 0.626 0.530 0.750 0.562 CB 0.829 17 residues pruned to eliminate duplicates Z: 14 7.051 1.627 0.617 0.657 0.923 0.462 CB 0.696 14 residues pruned to eliminate duplicates Z: 16 7.386 1.652 0.711 0.587 0.867 0.600 CB 0.716 16 residues pruned to eliminate duplicates Z: 11 8.572 1.645 0.869 0.689 0.900 0.700 CB 0.824 11 residues pruned to eliminate duplicates Z: 12 3.573 1.547 0.071 0.390 0.818 0.364 CB 0.892 12 residues pruned to eliminate duplicates 6 1.169 1.533 -0.139 0.390 0.800 0.600 CB 0.556 ? Z: 20 10.406 1.748 0.403 0.526 0.895 0.632 CB 1.060 20 residues pruned to eliminate duplicates Z: 23 11.711 1.795 0.581 0.549 0.955 0.727 CB 0.878 23 residues pruned to eliminate duplicates Z: 24 12.451 1.764 0.560 0.492 0.957 0.652 CB 0.994 24 residues pruned to eliminate duplicates Z: 27 11.466 1.743 0.407 0.458 0.962 0.500 CB 0.996 27 residues pruned to eliminate duplicates Z: 27 13.755 1.803 0.362 0.591 0.962 0.654 CB 1.047 27 residues pruned to eliminate duplicates Z: 31 13.605 1.780 0.593 0.575 0.833 0.600 CB 0.978 31 residues pruned to eliminate duplicates Z: 21 12.715 1.817 0.572 0.538 0.900 0.650 CB 1.065 21 residues pruned to eliminate duplicates Z: 17 17.298 1.871 0.733 0.705 0.938 0.625 CB 1.180 17 residues pruned to eliminate duplicates Z: 25 13.594 1.768 0.676 0.546 0.917 0.667 CB 0.977 25 residues pruned to eliminate duplicates Z: 30 13.660 1.769 0.508 0.521 0.897 0.655 CB 1.039 30 residues pruned to eliminate duplicates Z: 22 12.134 1.800 0.547 0.574 0.857 0.714 CB 1.033 22 residues pruned to eliminate duplicates Z: 12 15.149 1.809 1.080 0.670 0.909 0.727 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 12.153 1.801 0.760 0.595 0.917 0.750 CB 1.103 13 residues pruned to eliminate duplicates Z: 28 14.748 1.771 0.467 0.584 0.926 0.667 CB 1.088 28 residues pruned to eliminate duplicates Z: 26 19.645 1.741 0.802 0.638 0.920 0.800 CB 1.197 26 residues pruned to eliminate duplicates Z: 39 16.461 1.726 0.496 0.587 0.947 0.579 CB 1.004 39 residues pruned to eliminate duplicates Z: 29 10.995 1.664 0.549 0.420 0.857 0.536 CB 1.022 29 residues pruned to eliminate duplicates Z: 20 12.504 1.794 0.303 0.698 0.895 0.579 CB 1.145 20 residues pruned to eliminate duplicates Z: 18 17.652 1.899 0.596 0.702 1.000 0.706 CB 1.175 18 residues pruned to eliminate duplicates Z: 18 17.082 1.884 0.678 0.692 0.941 0.882 CB 1.168 18 residues pruned to eliminate duplicates Z: 25 16.564 1.844 0.626 0.575 0.917 0.625 CB 1.145 25 residues pruned to eliminate duplicates Z: 33 22.145 1.843 0.717 0.681 0.938 0.750 CB 1.118 33 residues pruned to eliminate duplicates Z: 13 8.545 1.909 0.375 0.610 0.917 0.583 CB 0.924 13 residues pruned to eliminate duplicates Z: 43 20.018 1.777 0.631 0.678 0.833 0.595 CB 1.085 43 residues pruned to eliminate duplicates Z: 20 14.916 1.864 0.787 0.709 0.895 0.789 CB 0.950 20 residues pruned to eliminate duplicates Z: 17 16.400 1.828 0.654 0.761 0.875 0.625 CB 1.229 17 residues pruned to eliminate duplicates Z: 31 22.599 1.837 0.694 0.763 0.900 0.700 CB 1.166 31 residues pruned to eliminate duplicates Z: 40 17.808 1.726 0.706 0.569 0.897 0.538 CB 1.009 40 residues pruned to eliminate duplicates Z: 25 16.963 1.775 0.785 0.611 0.833 0.333 CB 1.181 25 residues pruned to eliminate duplicates Z: 35 19.509 1.783 0.695 0.700 0.882 0.529 CB 1.046 35 residues pruned to eliminate duplicates Z: 34 25.393 1.822 0.661 0.762 0.970 0.788 CB 1.193 34 residues pruned to eliminate duplicates Z: 25 23.395 1.819 0.752 0.766 0.958 0.667 CB 1.235 25 residues pruned to eliminate duplicates Z: 34 21.365 1.810 0.817 0.643 0.909 0.485 CB 1.088 36 residues pruned to eliminate duplicates Z: 22 21.839 1.756 0.688 0.867 0.905 0.762 CB 1.300 22 residues pruned to eliminate duplicates Z: 28 21.659 1.783 0.799 0.731 0.926 0.741 CB 1.140 28 residues pruned to eliminate duplicates Z: 45 25.852 1.784 0.722 0.664 0.909 0.727 CB 1.199 45 residues pruned to eliminate duplicates Z: 37 25.984 1.829 0.725 0.708 0.917 0.639 CB 1.239 37 residues pruned to eliminate duplicates Z: 26 22.642 1.808 0.678 0.782 0.960 0.800 CB 1.213 26 residues pruned to eliminate duplicates Z: 46 23.579 1.765 0.728 0.639 0.933 0.578 CB 1.084 46 residues pruned to eliminate duplicates Z: 39 24.687 1.762 0.745 0.701 0.947 0.711 CB 1.145 39 residues pruned to eliminate duplicates Z: 50 21.258 1.757 0.651 0.633 0.837 0.612 CB 1.105 47 residues pruned to eliminate duplicates Z: 7 3.913 1.468 0.119 0.756 0.833 0.833 CB 0.929 5 residues pruned to eliminate duplicates Z: 7 3.073 1.463 0.230 0.628 0.667 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 10 5.157 1.529 0.402 0.405 0.778 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 3.584 1.449 0.343 0.743 0.800 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 15 6.503 1.520 0.396 0.430 0.857 0.643 CB 1.027 15 residues pruned to eliminate duplicates Z: 9 5.683 1.435 0.477 0.445 1.000 0.375 CB 1.003 10 residues pruned to eliminate duplicates Z: 7 2.848 1.469 0.074 0.366 0.833 0.333 N 1.021 Z: 17 13.792 1.668 0.482 0.749 0.938 0.750 CB 1.191 22 residues pruned to eliminate duplicates Z: 17 12.526 1.669 0.423 0.727 1.000 0.688 CB 1.075 17 residues pruned to eliminate duplicates Z: 27 10.836 1.758 0.409 0.462 0.808 0.423 CB 1.104 27 residues pruned to eliminate duplicates Z: 30 14.242 1.798 0.404 0.501 0.897 0.655 CB 1.167 30 residues pruned to eliminate duplicates Z: 13 10.943 1.706 0.373 0.860 0.917 0.583 CB 1.081 13 residues pruned to eliminate duplicates Z: 27 13.394 1.758 0.429 0.543 0.923 0.500 CB 1.086 37 residues pruned to eliminate duplicates Z: 19 14.197 1.866 0.598 0.640 0.944 0.778 CB 1.042 19 residues pruned to eliminate duplicates Z: 27 14.067 1.831 0.573 0.493 0.808 0.538 CB 1.194 27 residues pruned to eliminate duplicates Z: 28 12.755 1.774 0.382 0.519 0.852 0.556 CB 1.153 28 residues pruned to eliminate duplicates Z: 30 12.253 1.736 0.444 0.492 0.828 0.586 CB 1.105 30 residues pruned to eliminate duplicates Z: 12 13.057 1.802 0.704 0.805 0.818 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 24 12.643 1.682 0.444 0.548 0.913 0.565 CB 1.133 24 residues pruned to eliminate duplicates Z: 27 12.766 1.735 0.518 0.494 0.923 0.577 CB 1.035 27 residues pruned to eliminate duplicates Z: 30 11.736 1.707 0.428 0.565 0.862 0.552 CB 0.974 30 residues pruned to eliminate duplicates Z: 15 7.800 1.640 0.459 0.480 0.857 0.214 CB 1.037 8 residues pruned to eliminate duplicates Z: 8 10.050 1.505 0.863 0.843 0.857 0.857 O 1.177 Z: 10 10.887 1.476 0.748 0.895 0.889 0.444 O 1.134 16 residues pruned to eliminate duplicates Z: 8 8.013 1.546 0.516 0.751 0.857 0.429 N 1.205 10 residues pruned to eliminate duplicates Z: 8 8.984 1.671 0.442 0.835 0.857 0.286 CB 1.231 7 residues pruned to eliminate duplicates Z: 10 8.913 1.515 0.546 0.747 0.889 0.222 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 5.218 1.614 0.820 0.377 0.833 0.167 CB 0.992 7 residues pruned to eliminate duplicates Z: 12 8.061 1.640 0.994 0.478 0.636 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 3.952 1.713 0.392 0.215 0.875 0.500 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 3.999 1.624 0.396 0.135 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 9 5.660 1.724 0.782 0.274 0.750 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 5.630 1.586 0.694 0.343 0.833 0.500 O 1.218 7 residues pruned to eliminate duplicates Z: 14 12.642 1.875 0.382 0.512 1.000 0.846 CB 1.337 14 residues pruned to eliminate duplicates Z: 6 4.065 1.407 0.476 0.482 1.000 0.600 CB 0.892 4 residues pruned to eliminate duplicates Z: 7 4.875 1.507 0.173 0.813 1.000 0.667 CB 0.858 6 residues pruned to eliminate duplicates Z: 7 6.450 1.541 0.531 0.499 1.000 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 6.667 1.505 0.400 0.616 0.857 0.571 CB 1.250 6 residues pruned to eliminate duplicates Z: 9 4.128 1.428 0.887 0.754 0.875 0.750 CB 0.494 9 residues pruned to eliminate duplicates Z: 13 5.355 1.573 0.210 0.330 0.833 0.500 CB 1.174 19 residues pruned to eliminate duplicates Z: 10 10.107 1.629 0.635 0.763 1.000 0.889 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 2.993 1.740 0.022 0.295 0.800 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 8 2.215 1.687 0.055 0.335 0.714 0.429 CB 0.789 8 residues pruned to eliminate duplicates Z: 11 8.222 1.832 0.177 0.555 0.900 0.600 CB 1.270 11 residues pruned to eliminate duplicates Z: 28 11.513 1.774 0.297 0.524 0.852 0.630 CB 1.104 28 residues pruned to eliminate duplicates Z: 18 6.590 1.582 0.413 0.415 0.706 0.529 CB 1.107 18 residues pruned to eliminate duplicates Z: 15 6.797 1.707 0.406 0.492 0.786 0.571 CB 0.971 15 residues pruned to eliminate duplicates Z: 22 11.310 1.836 0.324 0.587 0.952 0.619 CB 0.981 23 residues pruned to eliminate duplicates Z: 10 12.372 1.845 0.422 0.866 1.000 0.889 CB 1.150 10 residues pruned to eliminate duplicates Z: 27 13.448 1.828 0.477 0.567 0.923 0.692 CB 0.992 27 residues pruned to eliminate duplicates Z: 25 10.263 1.789 0.477 0.391 0.833 0.542 CB 1.067 25 residues pruned to eliminate duplicates Z: 17 9.680 1.668 0.594 0.604 0.875 0.625 CB 0.943 17 residues pruned to eliminate duplicates Z: 18 9.575 1.846 0.507 0.456 0.941 0.529 CB 0.927 18 residues pruned to eliminate duplicates Z: 21 11.209 1.848 0.350 0.503 0.900 0.400 CB 1.113 21 residues pruned to eliminate duplicates Z: 6 4.155 1.370 0.717 0.435 1.000 0.800 N 0.845 6 residues pruned to eliminate duplicates Z: 12 5.057 1.799 0.485 0.332 0.909 0.727 CB 0.754 12 residues pruned to eliminate duplicates Z: 27 12.121 1.801 0.405 0.465 0.885 0.654 CB 1.101 38 residues pruned to eliminate duplicates Z: 14 9.648 1.738 0.640 0.552 0.846 0.462 CB 1.054 13 residues pruned to eliminate duplicates Z: 6 3.847 1.275 1.039 0.471 0.800 0.600 CA 0.852 6 residues pruned to eliminate duplicates Z: 11 11.219 1.652 0.877 0.615 0.900 0.700 CB 1.140 12 residues pruned to eliminate duplicates Z: 6 3.845 1.323 0.602 0.333 1.000 0.200 O 0.974 Z: 7 5.950 1.528 0.647 0.445 1.000 0.833 CA 1.022 Z: 6 5.517 1.432 0.596 0.467 1.000 0.800 N 1.115 6 residues pruned to eliminate duplicates Z: 13 12.164 1.864 0.502 0.573 0.917 0.667 CB 1.275 23 residues pruned to eliminate duplicates Z: 11 5.530 1.582 0.427 0.734 0.700 0.700 CB 0.897 19 residues pruned to eliminate duplicates Z: 12 11.962 1.902 0.476 0.604 0.909 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 20 13.747 1.774 0.490 0.736 0.895 0.684 CB 1.078 19 residues pruned to eliminate duplicates Z: 9 7.277 1.652 0.621 0.880 0.875 0.750 CB 0.796 9 residues pruned to eliminate duplicates Z: 19 13.664 1.813 0.504 0.706 1.000 0.722 CB 0.979 20 residues pruned to eliminate duplicates Z: 6 8.662 1.759 0.628 0.842 1.000 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 6.827 1.662 0.521 0.577 0.833 0.333 CB 1.228 7 residues pruned to eliminate duplicates 640 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 7 D: 38 E: 12 F: 10 G: 11 H: 77 I: 12 J: 16 K: 8 L: 11 M: 33 N: 66 O: 7 P: 24 Q: 9 R: 27 S: 15 T: 17 U: 23 V: 12 W: 55 X: 9 Y: 16 Z: 13 Z: 15 Z: 12 Z: 33 Z: 19 Z: 14 CC for partial structure against native data = 31.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.471, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, 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 0.657 0.712 0.736 0.703 0.673 0.662 0.628 0.588 0.538 0.505 0.773 0.853 0.877 0.846 0.821 0.814 0.790 0.752 0.691 0.654 N 3654 3691 3655 3708 3541 3688 3672 3636 3651 3597 Estimated mean FOM = 0.640 Pseudo-free CC = 66.61 % Best trace (cycle 1 with CC 37.23%) was saved as ./2pgc-2.5-parrot-mrncs/2pgc-2.5-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 6.0 - FFTs and peak-searches 20.8 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 656.8 - Tripeptide search 6061.9 - Chain tracing 0.0 - NCS analysis 47.6 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:22:00 Total time: 6794.58 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 113.9 Used memory is bytes: 29627472