null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:57:48 on 15 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: ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.ins Phases from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi Native data from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.hkl Listing output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.lst Phases output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phs Poly-Ala trace output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 38308 Reflections read from file ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi 38308 Reflections read from file ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.hkl 38308 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by -0.000143h^2 +0.000331k^2 -0.000145l^2 +0.000000kl +0.000000hl +0.000000hk 601 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 256 x 42 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.719 = 0.300, Contrast = 0.324, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.398, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.486, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.498, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.520, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.524, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3768 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 827 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.642 1.665 0.794 0.874 0.900 0.700 CA 1.253 B: 21 15.458 1.603 0.696 0.841 0.950 0.600 CB 0.998 C: 10 16.993 1.802 1.022 0.880 1.000 1.000 CB 1.127 D: 13 16.994 1.782 0.660 0.792 0.917 0.667 CA 1.400 13 residues pruned to eliminate duplicates E: 9 13.270 1.841 0.938 0.769 0.875 0.875 CB 1.185 9 residues pruned to eliminate duplicates F: 17 9.930 1.697 0.364 0.530 0.875 0.625 CB 1.190 G: 13 9.469 1.650 0.287 0.773 0.917 0.500 CB 1.102 H: 13 17.694 1.661 0.872 0.842 1.000 0.750 CA 1.225 13 residues pruned to eliminate duplicates I: 11 11.269 1.794 0.236 0.845 1.000 0.900 CB 1.195 J: 7 5.950 1.402 0.644 0.814 0.833 0.667 N 0.963 K: 13 12.440 1.713 0.841 0.648 0.917 0.750 CB 1.082 13 residues pruned to eliminate duplicates L: 9 10.542 1.698 0.336 0.847 1.000 0.875 CB 1.220 M: 13 10.639 1.503 0.748 0.777 0.833 0.750 CB 1.098 11 residues pruned to eliminate duplicates N: 8 9.810 1.714 0.649 0.849 1.000 1.000 CB 0.972 O: 16 14.617 1.598 0.899 0.880 0.933 0.800 CB 0.965 P: 13 11.605 1.466 0.640 0.788 0.917 0.667 CB 1.180 Q: 15 16.019 1.635 0.946 0.888 1.000 0.714 CB 0.969 16 residues pruned to eliminate duplicates R: 7 9.504 1.659 0.773 0.871 1.000 0.667 CB 0.962 7 residues pruned to eliminate duplicates S: 9 3.378 1.610 0.162 0.412 0.625 0.375 CB 1.120 T: 12 11.951 1.562 0.996 0.606 0.909 0.727 CB 1.150 U: 12 11.780 1.700 0.846 0.908 1.000 1.000 CB 0.803 11 residues pruned to eliminate duplicates V: 7 4.028 1.476 1.043 0.709 0.667 0.333 CB 0.677 W: 10 6.646 1.438 0.704 0.773 0.889 0.556 CB 0.799 X: 6 2.125 1.163 0.492 0.394 0.800 0.600 N 0.765 Y: 11 10.996 1.697 0.435 0.868 1.000 0.600 CB 1.044 12 residues pruned to eliminate duplicates Z: 13 7.073 1.389 0.764 0.605 0.917 0.833 CB 0.823 12 residues pruned to eliminate duplicates Z: 13 16.039 1.617 0.913 0.759 0.917 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 22 14.419 1.577 0.632 0.759 0.905 0.619 CA 1.073 10 residues pruned to eliminate duplicates Z: 25 13.480 1.471 0.507 0.802 0.958 0.625 CB 0.995 Z: 6 4.737 1.663 0.687 0.407 0.800 0.600 N 1.041 Z: 11 10.507 1.542 0.897 0.847 0.900 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 14 15.520 1.580 0.628 0.885 1.000 0.769 CB 1.208 Z: 14 16.784 1.722 0.729 0.802 0.923 0.615 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 17.255 1.702 0.907 0.760 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 7 9.901 1.696 0.833 0.792 0.833 0.667 CB 1.207 8 residues pruned to eliminate duplicates Z: 13 11.245 1.482 0.758 0.838 0.833 0.750 CA 1.118 12 residues pruned to eliminate duplicates Z: 13 8.044 1.348 0.684 0.915 1.000 1.000 CB 0.723 Z: 6 2.465 1.264 0.129 0.361 1.000 0.600 CB 0.898 Z: 11 15.083 1.791 0.552 0.836 1.000 0.900 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 11.645 1.567 0.828 0.691 0.909 0.727 CA 1.132 Z: 8 5.126 1.495 0.767 0.401 0.714 0.429 CB 1.140 Z: 12 11.398 1.727 0.449 0.761 0.909 0.727 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 12.867 1.554 0.553 0.832 1.000 0.818 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 11.284 1.613 0.638 0.545 0.917 0.667 CB 1.287 Z: 14 12.816 1.572 0.906 0.916 1.000 0.846 CB 0.838 Z: 11 11.985 1.806 0.526 0.801 1.000 0.800 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 14.668 1.664 0.584 0.785 1.000 0.818 CB 1.306 14 residues pruned to eliminate duplicates Z: 10 8.685 1.621 0.813 0.823 0.778 0.333 CB 0.958 10 residues pruned to eliminate duplicates Z: 18 7.792 1.602 0.567 0.245 0.765 0.176 CB 1.322 9 residues pruned to eliminate duplicates Z: 27 10.384 1.554 0.591 0.404 0.885 0.538 CB 1.029 Z: 16 19.489 1.637 0.641 0.860 1.000 0.733 CA 1.378 32 residues pruned to eliminate duplicates Z: 26 13.300 1.570 0.468 0.550 0.840 0.640 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 3.727 1.271 0.460 0.632 0.636 0.455 N 0.840 Z: 14 8.888 1.520 0.247 0.903 1.000 1.000 CB 0.928 Z: 12 19.582 1.755 1.010 0.819 1.000 0.636 N 1.269 12 residues pruned to eliminate duplicates Z: 15 16.910 1.622 0.870 0.868 1.000 0.643 CB 1.089 15 residues pruned to eliminate duplicates Z: 6 5.066 1.477 0.372 0.602 1.000 0.600 N 1.015 Z: 6 5.015 1.603 0.747 0.376 0.800 0.600 N 1.143 Z: 8 5.444 1.506 0.720 0.560 0.714 0.714 N 1.050 6 residues pruned to eliminate duplicates Z: 8 9.110 1.561 0.329 0.829 1.000 0.714 CB 1.249 8 residues pruned to eliminate duplicates Z: 12 10.334 1.485 0.683 0.719 0.909 0.636 CB 1.125 12 residues pruned to eliminate duplicates Z: 7 6.847 1.563 0.544 0.568 1.000 0.667 CB 1.085 Z: 11 10.417 1.656 0.855 0.728 0.900 0.800 CA 0.970 Z: 22 13.692 1.609 0.545 0.659 0.905 0.667 CB 1.146 20 residues pruned to eliminate duplicates Z: 26 10.594 1.620 0.254 0.519 0.880 0.560 CB 1.163 Z: 13 11.987 1.555 0.805 0.643 1.000 0.917 CA 1.079 Z: 9 9.106 1.561 0.998 0.483 0.875 0.625 CA 1.200 7 residues pruned to eliminate duplicates Z: 17 12.452 1.502 0.532 0.786 0.938 0.625 CB 1.122 Z: 10 11.904 1.730 0.669 0.899 1.000 1.000 CB 0.982 10 residues pruned to eliminate duplicates Z: 13 9.677 1.653 0.566 0.549 0.917 0.667 CB 1.123 Z: 11 11.480 1.627 0.853 0.888 1.000 0.700 CB 0.867 11 residues pruned to eliminate duplicates Z: 7 6.885 1.642 0.299 0.561 1.000 0.667 CB 1.242 Z: 11 10.036 1.402 0.762 0.711 1.000 0.700 N 1.061 Z: 14 7.188 1.606 0.069 0.836 1.000 0.769 CB 0.869 13 residues pruned to eliminate duplicates Z: 18 5.591 1.483 0.488 0.467 0.765 0.412 CB 0.831 6 residues pruned to eliminate duplicates Z: 9 7.908 1.557 0.475 0.791 1.000 0.750 CB 0.943 9 residues pruned to eliminate duplicates Z: 12 7.047 1.383 0.741 0.400 1.000 0.636 N 0.980 Z: 9 7.790 1.578 0.497 0.658 0.875 0.750 N 1.151 9 residues pruned to eliminate duplicates Z: 6 3.739 1.653 0.207 0.385 0.800 0.600 CB 1.184 9 1.166 1.174 0.364 0.205 0.625 0.500 CB 0.584 ? Z: 14 12.626 1.637 0.486 0.888 1.000 0.692 CB 1.036 15 residues pruned to eliminate duplicates Z: 25 12.147 1.454 0.505 0.815 0.875 0.708 CB 0.985 21 residues pruned to eliminate duplicates Z: 27 14.964 1.641 0.461 0.554 0.923 0.731 CA 1.258 7 residues pruned to eliminate duplicates Z: 15 18.802 1.671 0.641 0.903 1.000 0.786 CB 1.306 15 residues pruned to eliminate duplicates Z: 13 7.902 1.472 0.526 0.629 0.833 0.583 CB 1.079 Z: 15 4.239 1.488 0.285 0.229 0.786 0.429 CB 1.035 Z: 7 13.181 1.736 0.682 0.879 1.000 1.000 CA 1.336 7 residues pruned to eliminate duplicates Z: 10 4.451 1.361 0.654 0.371 0.778 0.222 CB 0.973 Z: 25 16.502 1.648 0.794 0.664 0.958 0.667 CB 1.021 26 residues pruned to eliminate duplicates Z: 16 10.322 1.717 0.547 0.475 0.800 0.400 CA 1.286 16 residues pruned to eliminate duplicates Z: 7 3.372 1.488 0.376 0.813 0.667 0.500 CB 0.768 7 residues pruned to eliminate duplicates Z: 25 19.889 1.623 0.688 0.630 0.958 0.667 CB 1.369 25 residues pruned to eliminate duplicates Z: 9 9.635 1.530 0.781 0.794 1.000 0.375 CB 0.966 9 residues pruned to eliminate duplicates Z: 17 13.860 1.677 0.724 0.483 1.000 0.812 CA 1.219 19 residues pruned to eliminate duplicates Z: 15 5.784 1.480 0.356 0.303 0.857 0.429 CB 1.119 Z: 11 7.567 1.547 0.565 0.741 0.900 0.400 CB 0.885 8 residues pruned to eliminate duplicates Z: 12 7.571 1.586 0.596 0.521 0.909 0.636 CB 0.972 Z: 10 4.873 1.456 0.626 0.645 1.000 0.889 CB 0.599 7 residues pruned to eliminate duplicates Z: 11 17.177 1.769 0.704 0.843 1.000 0.900 CA 1.341 11 residues pruned to eliminate duplicates Z: 9 12.129 1.640 0.656 0.835 0.875 0.500 CB 1.351 13 residues pruned to eliminate duplicates Z: 15 11.090 1.610 0.507 0.902 1.000 1.000 CB 0.871 15 residues pruned to eliminate duplicates Z: 12 8.815 1.549 0.494 0.667 1.000 0.636 CA 0.984 7 residues pruned to eliminate duplicates Z: 7 4.765 1.533 0.618 0.707 0.833 0.667 CB 0.780 7 residues pruned to eliminate duplicates Z: 8 4.906 1.481 0.320 0.726 0.714 0.429 N 1.083 7 residues pruned to eliminate duplicates Z: 21 14.683 1.613 0.804 0.807 0.750 0.350 CB 1.151 21 residues pruned to eliminate duplicates Z: 10 6.088 1.343 0.518 0.543 0.889 0.778 N 1.074 Z: 25 10.349 1.554 0.325 0.417 0.958 0.667 CB 1.168 15 residues pruned to eliminate duplicates Z: 18 10.047 1.702 0.470 0.296 0.882 0.647 CA 1.387 18 residues pruned to eliminate duplicates Z: 6 3.165 1.479 0.227 0.298 0.800 0.600 N 1.222 Z: 12 8.949 1.615 0.160 0.922 1.000 1.000 CB 1.014 12 residues pruned to eliminate duplicates Z: 12 7.639 1.567 0.378 0.678 0.909 0.545 CB 0.996 12 residues pruned to eliminate duplicates 6 1.812 1.297 0.321 0.300 0.600 0.400 CB 0.986 ? Z: 24 8.151 1.493 0.456 0.497 0.870 0.478 CB 0.902 13 residues pruned to eliminate duplicates Z: 13 7.269 1.507 0.655 0.512 0.833 0.667 N 0.998 13 residues pruned to eliminate duplicates Z: 20 7.393 1.516 0.565 0.479 0.895 0.474 CB 0.816 Z: 9 4.086 1.351 0.617 0.300 0.875 0.625 CB 0.945 Z: 12 8.770 1.506 0.389 0.890 1.000 0.727 CB 0.909 Z: 13 4.339 1.466 0.550 0.374 0.667 0.500 N 0.946 8 residues pruned to eliminate duplicates Z: 31 13.286 1.565 0.551 0.575 0.900 0.700 CB 1.032 11 residues pruned to eliminate duplicates Z: 9 10.438 1.719 0.579 0.921 1.000 1.000 CB 0.957 9 residues pruned to eliminate duplicates Z: 15 5.604 1.519 0.559 0.443 0.786 0.571 CB 0.853 Z: 6 9.001 1.611 0.696 0.810 1.000 1.000 N 1.125 6 residues pruned to eliminate duplicates Z: 11 10.556 1.472 0.623 0.713 1.000 0.900 N 1.152 7 residues pruned to eliminate duplicates Z: 16 12.481 1.671 0.675 0.660 0.867 0.733 CB 1.145 10 residues pruned to eliminate duplicates Z: 9 11.239 1.612 0.710 0.853 1.000 0.875 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 7.848 1.461 0.623 0.742 0.889 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 12 13.664 1.779 0.658 0.713 0.818 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 15 14.077 1.623 0.492 0.798 1.000 0.786 CA 1.197 17 residues pruned to eliminate duplicates Z: 10 3.449 1.534 0.188 0.221 0.778 0.556 CB 1.125 Z: 8 8.190 1.644 0.547 0.565 0.857 0.857 N 1.333 8 residues pruned to eliminate duplicates Z: 10 11.035 1.480 0.584 0.832 1.000 0.556 CB 1.178 10 residues pruned to eliminate duplicates Z: 12 5.786 1.451 0.557 0.311 0.909 0.636 CB 1.047 12 residues pruned to eliminate duplicates Z: 14 11.242 1.511 0.735 0.820 0.923 0.846 CB 0.976 14 residues pruned to eliminate duplicates Z: 10 8.345 1.500 0.890 0.585 0.778 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 9.519 1.385 0.704 0.750 0.900 0.600 CB 1.135 Z: 11 7.431 1.657 0.503 0.483 0.800 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 11 12.810 1.451 0.937 0.775 1.000 0.500 CB 1.130 11 residues pruned to eliminate duplicates Z: 10 7.564 1.627 0.685 0.479 0.778 0.333 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 9.888 1.753 0.960 0.453 1.000 0.800 CB 1.351 6 residues pruned to eliminate duplicates Z: 11 5.129 1.458 0.141 0.565 0.900 0.400 CB 1.016 Z: 11 11.235 1.665 0.502 0.915 1.000 0.800 CB 1.004 11 residues pruned to eliminate duplicates Z: 6 3.285 1.315 0.532 0.530 0.800 0.400 C 0.885 Z: 12 9.063 1.477 0.909 0.647 0.909 0.636 CB 0.929 12 residues pruned to eliminate duplicates Z: 19 12.232 1.597 0.724 0.490 0.889 0.667 CB 1.189 19 residues pruned to eliminate duplicates Z: 8 6.144 1.557 0.528 0.509 1.000 0.571 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 4.717 1.564 0.579 0.570 0.800 0.800 N 0.998 6 residues pruned to eliminate duplicates Z: 9 6.246 1.486 0.602 0.599 0.875 0.625 N 0.965 Z: 6 7.284 1.761 0.540 0.660 0.800 0.600 CA 1.294 Z: 6 4.567 1.358 0.857 0.645 1.000 0.600 CB 0.708 Z: 22 10.827 1.541 0.746 0.641 0.952 0.762 CB 0.808 25 residues pruned to eliminate duplicates Z: 16 8.125 1.482 0.919 0.385 0.733 0.467 CB 1.136 16 residues pruned to eliminate duplicates Z: 26 14.078 1.617 0.807 0.611 0.840 0.640 CB 1.033 28 residues pruned to eliminate duplicates Z: 12 9.489 1.614 0.399 0.815 0.909 0.909 CB 1.060 12 residues pruned to eliminate duplicates Z: 13 5.365 1.519 0.610 0.254 0.667 0.500 CA 1.260 5 residues pruned to eliminate duplicates Z: 11 9.070 1.648 0.405 0.907 1.000 1.000 CB 0.880 11 residues pruned to eliminate duplicates Z: 15 6.629 1.356 0.416 0.552 0.857 0.571 CB 1.024 Z: 11 3.990 1.525 0.061 0.465 0.900 0.500 CB 0.898 11 residues pruned to eliminate duplicates Z: 17 7.340 1.589 0.343 0.500 0.875 0.500 CB 0.982 17 residues pruned to eliminate duplicates Z: 8 2.799 1.180 0.608 0.457 0.714 0.429 C 0.816 Z: 7 5.468 1.463 0.949 0.399 0.833 0.333 CB 1.045 Z: 9 7.198 1.213 0.918 0.796 1.000 0.500 CB 0.844 9 residues pruned to eliminate duplicates Z: 14 11.206 1.641 0.572 0.534 1.000 0.769 CB 1.165 14 residues pruned to eliminate duplicates Z: 14 15.831 1.704 0.725 0.903 1.000 0.923 CB 1.065 14 residues pruned to eliminate duplicates Z: 32 13.320 1.578 0.503 0.505 0.903 0.548 CB 1.111 34 residues pruned to eliminate duplicates Z: 9 8.604 1.513 0.142 0.900 1.000 1.000 CA 1.257 9 residues pruned to eliminate duplicates Z: 9 13.416 1.587 0.906 0.881 1.000 1.000 CA 1.136 Z: 10 6.549 1.594 0.461 0.727 0.778 0.556 N 0.983 7 residues pruned to eliminate duplicates Z: 7 5.615 1.497 0.423 0.693 0.833 0.833 N 1.082 7 residues pruned to eliminate duplicates Z: 17 14.470 1.533 0.795 0.880 1.000 0.875 CB 0.952 17 residues pruned to eliminate duplicates 6 0.433 1.475 0.633 0.846 1.000 1.000 CB 0.060 ? Z: 12 8.831 1.559 0.365 0.798 0.909 0.727 CB 1.060 Z: 6 3.021 1.359 0.250 0.251 1.000 0.400 CB 1.059 Z: 7 5.605 1.499 0.955 0.820 1.000 0.833 CB 0.592 7 residues pruned to eliminate duplicates Z: 8 3.372 1.350 0.613 0.227 0.714 0.429 CB 1.126 Z: 13 15.036 1.616 0.855 0.812 0.917 0.500 N 1.204 13 residues pruned to eliminate duplicates Z: 6 5.767 1.409 0.718 0.843 0.800 0.800 CB 0.992 6 residues pruned to eliminate duplicates Z: 11 10.805 1.507 0.782 0.814 0.800 0.500 CA 1.211 28 residues pruned to eliminate duplicates Z: 7 3.132 1.280 0.430 0.619 1.000 0.333 CA 0.624 Z: 6 2.112 1.196 0.750 0.805 0.800 0.200 CB 0.432 Z: 15 15.783 1.597 0.602 0.826 0.929 0.571 CA 1.340 15 residues pruned to eliminate duplicates Z: 15 9.660 1.391 0.640 0.811 0.929 0.643 N 0.930 12 residues pruned to eliminate duplicates Z: 9 3.369 1.566 0.673 0.873 0.875 0.875 CB 0.379 Z: 17 12.612 1.528 0.539 0.745 0.938 0.688 CA 1.149 17 residues pruned to eliminate duplicates Z: 12 8.300 1.548 0.504 0.795 0.909 0.727 CB 0.914 12 residues pruned to eliminate duplicates Z: 9 6.886 1.566 0.041 0.889 1.000 1.000 CB 1.076 9 residues pruned to eliminate duplicates Z: 15 15.875 1.646 0.635 0.773 1.000 0.714 CA 1.238 15 residues pruned to eliminate duplicates Z: 6 3.848 1.663 0.956 0.412 0.800 0.800 CB 0.725 Z: 15 7.764 1.508 0.305 0.564 0.857 0.571 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 8.312 1.562 0.646 0.486 0.900 0.600 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 4.527 1.333 0.647 0.753 1.000 0.600 CB 0.736 Z: 12 13.162 1.647 0.695 0.573 0.909 0.727 CA 1.457 13 residues pruned to eliminate duplicates Z: 10 9.415 1.539 0.652 0.866 1.000 0.889 CA 0.904 10 residues pruned to eliminate duplicates Z: 12 17.599 1.669 0.995 0.879 1.000 0.818 CA 1.156 12 residues pruned to eliminate duplicates Z: 6 2.129 1.594 0.451 0.673 0.600 0.600 CB 0.585 6 residues pruned to eliminate duplicates Z: 12 6.804 1.599 0.558 0.743 0.909 0.455 CB 0.729 12 residues pruned to eliminate duplicates Z: 7 3.240 1.475 0.373 0.867 0.833 0.833 CB 0.573 7 residues pruned to eliminate duplicates Z: 33 18.531 1.605 0.756 0.522 0.875 0.594 CB 1.299 28 residues pruned to eliminate duplicates Z: 11 9.535 1.544 0.541 0.791 1.000 0.700 CA 0.982 11 residues pruned to eliminate duplicates Z: 6 3.208 1.425 0.203 0.433 1.000 0.200 CB 0.897 Z: 20 16.077 1.643 0.597 0.858 1.000 0.684 CA 1.035 10 residues pruned to eliminate duplicates Z: 8 3.375 1.552 0.782 0.390 0.714 0.429 CB 0.726 8 residues pruned to eliminate duplicates Z: 12 10.416 1.532 0.569 0.917 1.000 0.636 CB 0.922 11 residues pruned to eliminate duplicates Z: 15 8.584 1.574 0.441 0.502 0.857 0.643 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 5.309 1.443 0.741 0.673 0.750 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 29 13.526 1.623 0.738 0.578 0.786 0.536 CB 1.070 33 residues pruned to eliminate duplicates Z: 8 4.416 1.402 0.266 0.538 1.000 0.429 CA 0.906 8 residues pruned to eliminate duplicates Z: 12 10.433 1.550 0.563 0.815 1.000 0.909 CB 0.987 12 residues pruned to eliminate duplicates Z: 15 9.424 1.494 0.234 0.807 0.929 0.643 CB 1.126 15 residues pruned to eliminate duplicates Z: 26 11.311 1.591 0.609 0.419 0.840 0.480 CA 1.144 26 residues pruned to eliminate duplicates Z: 11 7.328 1.577 0.365 0.883 0.900 0.900 CB 0.865 11 residues pruned to eliminate duplicates Z: 6 5.378 1.520 0.372 0.566 1.000 0.400 CB 1.082 Z: 6 2.675 1.357 0.277 0.528 1.000 0.600 CB 0.672 Z: 15 13.073 1.661 0.483 0.903 1.000 1.000 CB 1.011 14 residues pruned to eliminate duplicates Z: 9 3.369 1.537 -0.126 0.690 0.875 0.875 CB 0.852 Z: 17 12.138 1.563 0.502 0.763 0.875 0.625 CB 1.170 17 residues pruned to eliminate duplicates Z: 14 6.655 1.539 0.206 0.849 0.923 0.923 CB 0.798 14 residues pruned to eliminate duplicates Z: 9 9.019 1.644 0.532 0.866 0.875 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 6 2.307 1.468 0.345 0.216 1.000 0.200 N 0.730 Z: 11 8.548 1.523 0.600 0.612 0.800 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 7 8.256 1.654 0.514 0.894 0.833 0.833 CA 1.158 7 residues pruned to eliminate duplicates Z: 10 17.154 1.705 0.936 0.770 1.000 0.778 CA 1.363 Z: 6 3.817 1.484 0.512 0.651 0.600 0.400 CB 1.101 Z: 18 7.974 1.548 0.433 0.432 0.824 0.529 CB 1.136 13 residues pruned to eliminate duplicates Z: 8 6.435 1.596 0.380 0.822 0.857 0.714 N 0.975 9 residues pruned to eliminate duplicates Z: 10 3.022 1.370 0.352 0.241 0.667 0.333 CB 1.102 Z: 6 4.048 1.449 0.478 0.607 0.800 0.800 N 0.955 Z: 20 11.520 1.582 0.479 0.463 0.895 0.632 CA 1.312 21 residues pruned to eliminate duplicates Z: 10 6.778 1.336 0.709 0.765 0.778 0.556 N 1.006 14 residues pruned to eliminate duplicates Z: 7 4.921 1.318 0.555 0.546 0.833 0.500 CB 1.125 Z: 10 4.648 1.427 0.936 0.256 0.778 0.444 CB 0.955 Z: 17 7.110 1.520 0.647 0.346 0.875 0.500 CB 0.960 17 residues pruned to eliminate duplicates Z: 8 8.105 1.555 0.631 0.649 0.857 0.857 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 8.786 1.532 0.678 0.547 1.000 0.500 CA 1.333 Z: 12 9.839 1.405 0.775 0.774 0.909 0.545 N 1.027 12 residues pruned to eliminate duplicates Z: 14 12.122 1.605 0.441 0.931 1.000 1.000 CB 1.016 14 residues pruned to eliminate duplicates Z: 7 6.612 1.396 0.837 0.833 1.000 0.833 CB 0.790 Z: 8 5.116 1.347 0.706 0.837 0.857 0.714 CB 0.734 8 residues pruned to eliminate duplicates Z: 10 6.781 1.482 0.915 0.282 0.889 0.556 CB 1.146 Z: 10 6.971 1.583 0.132 0.897 1.000 0.889 CB 0.929 10 residues pruned to eliminate duplicates Z: 9 9.281 1.654 0.469 0.658 1.000 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 6 5.639 1.604 0.824 0.477 0.800 0.600 CA 1.103 Z: 7 5.725 1.461 0.537 0.561 0.833 0.667 N 1.177 7 residues pruned to eliminate duplicates Z: 16 12.409 1.603 0.349 0.834 0.933 0.667 CA 1.190 16 residues pruned to eliminate duplicates Z: 12 12.268 1.572 0.578 0.788 1.000 0.364 CB 1.158 11 residues pruned to eliminate duplicates Z: 13 7.332 1.533 0.402 0.513 0.833 0.583 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 3.456 1.351 0.751 0.214 0.800 0.600 N 1.144 Z: 11 7.942 1.605 0.604 0.501 0.800 0.600 CA 1.219 11 residues pruned to eliminate duplicates Z: 8 5.830 1.482 0.478 0.665 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 9 10.566 1.603 0.651 0.648 1.000 0.625 N 1.229 9 residues pruned to eliminate duplicates Z: 11 6.546 1.442 0.664 0.810 1.000 0.600 CB 0.658 9 residues pruned to eliminate duplicates Z: 11 6.171 1.490 0.572 0.605 0.900 0.800 CB 0.838 7 residues pruned to eliminate duplicates Z: 8 5.458 1.518 0.367 0.770 0.857 0.714 CA 0.913 8 residues pruned to eliminate duplicates Z: 15 9.195 1.453 0.548 0.838 0.857 0.786 CB 0.953 12 residues pruned to eliminate duplicates Z: 15 10.494 1.548 0.566 0.726 0.857 0.643 CA 1.101 15 residues pruned to eliminate duplicates 6 1.333 1.189 0.499 0.296 0.600 0.400 CA 0.701 ? Z: 14 9.026 1.437 0.420 0.782 0.846 0.615 O 1.131 14 residues pruned to eliminate duplicates Z: 13 11.035 1.587 0.518 0.907 1.000 0.750 CB 0.940 13 residues pruned to eliminate duplicates Z: 15 6.318 1.621 0.128 0.361 0.929 0.643 CB 1.156 15 residues pruned to eliminate duplicates Z: 13 7.867 1.567 0.413 0.848 0.833 0.833 CB 0.913 13 residues pruned to eliminate duplicates Z: 9 5.696 1.323 0.806 0.849 1.000 0.750 CB 0.625 6 residues pruned to eliminate duplicates 7 1.426 1.301 0.412 0.229 0.667 0.667 N 0.652 ? Z: 10 2.997 1.473 0.151 0.454 1.000 0.556 CA 0.618 5 residues pruned to eliminate duplicates Z: 14 10.502 1.608 0.318 0.880 1.000 1.000 CB 0.995 14 residues pruned to eliminate duplicates Z: 12 7.930 1.562 0.288 0.926 1.000 1.000 CB 0.833 12 residues pruned to eliminate duplicates Z: 7 12.845 1.643 0.914 0.866 1.000 0.667 CA 1.220 7 residues pruned to eliminate duplicates Z: 13 13.306 1.613 0.823 0.813 1.000 0.583 CB 0.995 12 residues pruned to eliminate duplicates Z: 6 3.475 1.343 0.897 0.641 0.600 0.400 O 0.891 Z: 14 8.462 1.497 0.739 0.684 0.923 0.692 CA 0.825 14 residues pruned to eliminate duplicates Z: 12 5.757 1.525 0.171 0.463 0.818 0.545 CB 1.234 Z: 23 12.923 1.567 0.381 0.660 0.864 0.591 CB 1.271 23 residues pruned to eliminate duplicates Z: 10 13.041 1.827 0.433 0.930 1.000 1.000 CB 1.161 10 residues pruned to eliminate duplicates Z: 8 6.679 1.430 0.538 0.467 1.000 0.857 N 1.186 8 residues pruned to eliminate duplicates Z: 6 2.721 1.091 0.611 0.776 0.800 0.600 CB 0.678 6 1.398 1.499 0.022 0.266 0.600 0.400 CB 0.888 ? Z: 6 8.610 1.661 0.612 0.729 1.000 1.000 CA 1.170 6 residues pruned to eliminate duplicates Z: 11 4.991 1.616 0.586 0.427 0.800 0.500 CB 0.830 11 residues pruned to eliminate duplicates Z: 10 13.447 1.653 0.789 0.906 1.000 1.000 CA 1.078 16 residues pruned to eliminate duplicates Z: 12 6.279 1.524 0.346 0.397 0.909 0.545 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 10.334 1.561 0.775 0.888 1.000 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 10 4.434 1.498 0.406 0.887 0.889 0.889 CB 0.569 10 residues pruned to eliminate duplicates Z: 11 10.730 1.633 0.936 0.792 0.900 0.800 CB 0.923 Z: 8 3.335 1.394 0.098 0.521 0.857 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 14 14.576 1.593 0.661 0.863 1.000 0.462 CB 1.121 14 residues pruned to eliminate duplicates Z: 11 7.164 1.658 0.196 0.488 0.900 0.700 N 1.285 11 residues pruned to eliminate duplicates Z: 9 10.740 1.469 1.024 0.752 1.000 0.625 CB 1.020 8 residues pruned to eliminate duplicates Z: 14 7.047 1.565 0.545 0.402 0.769 0.538 CB 1.165 24 residues pruned to eliminate duplicates Z: 6 6.765 1.498 0.929 0.522 1.000 0.600 N 1.024 4 residues pruned to eliminate duplicates Z: 7 3.222 1.403 0.661 0.340 0.667 0.500 CA 1.008 Z: 16 14.250 1.530 0.602 0.742 1.000 0.533 CA 1.208 17 residues pruned to eliminate duplicates Z: 14 10.899 1.679 0.704 0.641 0.923 0.769 CB 1.003 14 residues pruned to eliminate duplicates 6 1.606 1.208 0.139 0.410 0.800 0.400 CB 0.717 ? Z: 7 4.236 1.429 0.229 0.718 1.000 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 6 3.902 1.205 0.394 0.732 1.000 0.800 CB 0.843 3 residues pruned to eliminate duplicates Z: 14 15.103 1.680 0.530 0.802 0.846 0.462 CB 1.480 14 residues pruned to eliminate duplicates Z: 6 5.191 1.332 0.825 0.675 0.800 0.800 CB 1.015 Z: 7 3.116 1.414 0.178 0.368 0.833 0.333 N 1.056 Z: 13 10.167 1.545 0.796 0.920 1.000 0.750 CB 0.745 15 residues pruned to eliminate duplicates Z: 6 5.076 1.315 0.530 0.735 1.000 0.600 CB 0.913 Z: 7 5.228 1.337 0.567 0.825 0.833 0.500 CA 0.923 5 residues pruned to eliminate duplicates Z: 10 5.569 1.387 0.468 0.396 1.000 0.778 C 1.017 Z: 13 7.287 1.568 0.408 0.372 0.833 0.583 CB 1.311 11 residues pruned to eliminate duplicates Z: 7 5.017 1.550 0.393 0.395 1.000 0.333 CA 1.060 Z: 17 11.322 1.637 0.351 0.656 1.000 0.750 CA 1.107 17 residues pruned to eliminate duplicates Z: 17 13.277 1.487 0.758 0.589 0.938 0.625 CA 1.244 14 residues pruned to eliminate duplicates Z: 19 15.596 1.657 0.443 0.862 1.000 0.722 CB 1.128 19 residues pruned to eliminate duplicates Z: 7 4.515 1.340 0.715 0.386 0.833 0.500 CA 1.087 6 1.553 1.199 0.364 0.714 0.800 0.800 CB 0.437 ? Z: 6 4.879 1.185 0.977 0.765 0.800 0.600 N 0.920 Z: 13 11.270 1.452 0.977 0.724 0.833 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 9 2.825 1.333 0.108 0.389 1.000 0.625 N 0.761 Z: 9 5.091 1.400 0.236 0.532 0.875 0.375 O 1.151 9 residues pruned to eliminate duplicates Z: 9 6.125 1.479 0.496 0.649 0.875 0.750 CB 0.974 9 residues pruned to eliminate duplicates Z: 19 8.535 1.602 0.498 0.447 0.778 0.778 CB 1.139 20 residues pruned to eliminate duplicates Z: 6 2.372 1.366 0.589 0.460 0.600 0.200 CB 0.848 Z: 13 9.296 1.573 0.449 0.781 0.917 0.500 CB 1.003 13 residues pruned to eliminate duplicates Z: 11 6.816 1.623 0.346 0.503 1.000 0.600 CB 0.984 7 residues pruned to eliminate duplicates Z: 15 10.777 1.600 0.783 0.782 0.714 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 14 5.628 1.505 0.325 0.333 0.923 0.538 CB 1.018 14 residues pruned to eliminate duplicates Z: 9 6.630 1.551 0.004 0.783 1.000 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 6 2.270 1.475 0.230 0.399 0.600 0.400 CB 1.038 5 residues pruned to eliminate duplicates Z: 15 9.805 1.505 0.271 0.712 0.929 0.714 CA 1.217 15 residues pruned to eliminate duplicates Z: 7 5.841 1.515 0.275 0.703 0.833 0.833 CB 1.232 6 residues pruned to eliminate duplicates Z: 11 11.238 1.638 0.671 0.667 0.900 0.800 CA 1.237 11 residues pruned to eliminate duplicates Z: 17 13.494 1.694 0.530 0.502 1.000 0.625 CB 1.299 17 residues pruned to eliminate duplicates Z: 7 5.429 1.545 0.632 0.175 1.000 0.333 CB 1.303 7 residues pruned to eliminate duplicates Z: 6 4.182 1.300 0.679 0.627 1.000 0.800 CB 0.760 Z: 13 11.957 1.548 0.772 0.888 1.000 0.750 CB 0.907 13 residues pruned to eliminate duplicates Z: 17 10.169 1.650 0.418 0.482 0.938 0.625 CB 1.181 17 residues pruned to eliminate duplicates Z: 19 12.561 1.512 0.794 0.525 0.889 0.500 N 1.198 21 residues pruned to eliminate duplicates Z: 9 4.332 1.305 0.587 0.438 0.875 0.500 N 0.901 6 1.802 1.233 0.432 0.316 0.600 0.200 N 0.932 ? Z: 6 4.622 1.452 0.506 0.610 0.800 0.600 CB 1.065 Z: 6 6.387 1.462 0.390 0.642 1.000 0.600 N 1.231 7 1.778 1.146 0.488 0.262 0.833 0.667 CB 0.670 ? Z: 11 11.707 1.463 1.017 0.650 0.900 0.900 N 1.212 11 residues pruned to eliminate duplicates Z: 10 8.745 1.564 0.611 0.668 0.889 0.667 N 1.115 10 residues pruned to eliminate duplicates Z: 7 3.737 1.283 0.517 0.669 0.833 0.500 CB 0.805 Z: 10 6.407 1.580 0.464 0.453 0.889 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 9 6.902 1.539 -0.009 0.859 1.000 0.875 CA 1.178 9 residues pruned to eliminate duplicates Z: 12 4.129 1.432 0.521 0.439 0.818 0.455 CB 0.744 Z: 7 8.824 1.516 0.771 0.654 1.000 0.667 CA 1.163 8 residues pruned to eliminate duplicates Z: 10 5.993 1.484 0.514 0.355 1.000 0.667 CB 1.040 Z: 12 12.314 1.536 0.511 0.831 1.000 1.000 CB 1.201 11 residues pruned to eliminate duplicates Z: 14 13.083 1.599 0.841 0.872 0.923 0.538 CB 0.974 14 residues pruned to eliminate duplicates Z: 8 5.444 1.593 0.628 0.451 0.857 0.429 CB 0.974 Z: 11 3.891 1.286 0.344 0.459 0.800 0.400 CB 0.928 Z: 8 3.836 1.432 0.637 0.732 0.571 0.429 CB 0.879 6 residues pruned to eliminate duplicates Z: 17 12.661 1.461 0.514 0.827 1.000 0.750 CB 1.079 17 residues pruned to eliminate duplicates Z: 9 5.198 1.482 -0.027 0.896 1.000 0.750 CB 0.914 9 residues pruned to eliminate duplicates Z: 10 4.102 1.561 0.029 0.377 1.000 0.667 CA 0.970 10 residues pruned to eliminate duplicates Z: 6 4.340 1.345 0.713 0.840 1.000 0.600 CB 0.629 4 residues pruned to eliminate duplicates Z: 7 2.869 1.394 0.529 0.421 1.000 0.667 CB 0.597 Z: 14 10.321 1.547 0.329 0.875 0.923 0.538 CB 1.097 14 residues pruned to eliminate duplicates Z: 18 7.004 1.597 0.301 0.458 0.765 0.294 CB 1.116 18 residues pruned to eliminate duplicates Z: 18 9.063 1.525 0.817 0.504 0.765 0.706 CB 1.034 21 residues pruned to eliminate duplicates Z: 12 6.490 1.498 0.586 0.758 0.818 0.364 CB 0.799 11 residues pruned to eliminate duplicates Z: 9 3.920 1.458 0.841 0.394 0.625 0.500 CB 0.924 Z: 7 4.025 1.331 0.271 0.757 0.833 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 19 13.645 1.587 0.871 0.614 0.944 0.778 CB 1.030 25 residues pruned to eliminate duplicates Z: 15 11.800 1.571 0.642 0.704 0.857 0.429 N 1.185 18 residues pruned to eliminate duplicates Z: 8 3.265 1.340 0.526 0.435 0.571 0.286 CA 1.130 6 1.509 1.416 0.187 0.385 0.800 0.600 CB 0.567 ? 7 1.796 1.116 0.610 0.323 0.667 0.333 CA 0.743 ? Z: 31 17.064 1.648 0.331 0.627 0.967 0.600 CB 1.305 31 residues pruned to eliminate duplicates Z: 9 4.529 1.502 0.285 0.806 0.750 0.375 CB 0.846 Z: 10 2.356 1.315 0.658 0.254 0.556 0.333 CB 0.860 10 residues pruned to eliminate duplicates Z: 8 7.015 1.454 0.407 0.776 1.000 1.000 CB 1.016 Z: 11 3.315 1.314 0.606 0.359 0.900 0.600 CB 0.642 Z: 6 2.966 1.468 0.185 0.400 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 3.865 1.507 0.459 0.346 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 15 9.132 1.434 0.556 0.771 0.786 0.571 CA 1.095 13 residues pruned to eliminate duplicates Z: 14 8.527 1.458 0.218 0.845 0.846 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 9 3.698 1.441 0.202 0.470 0.875 0.375 O 0.889 Z: 15 3.686 1.369 0.305 0.168 0.786 0.429 CB 1.050 Z: 6 4.954 1.550 0.311 0.700 1.000 0.600 CB 0.909 Z: 8 3.357 1.440 0.283 0.316 0.714 0.429 O 1.178 Z: 11 16.185 1.707 0.786 0.872 1.000 1.000 CA 1.223 12 residues pruned to eliminate duplicates Z: 14 6.182 1.607 0.519 0.360 0.923 0.538 CA 0.884 14 residues pruned to eliminate duplicates 666 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 34 D: 27 E: 10 F: 35 G: 7 H: 9 I: 28 J: 10 K: 12 L: 33 M: 10 N: 32 O: 22 P: 9 Q: 7 R: 6 S: 18 T: 12 U: 10 V: 13 W: 14 X: 9 Y: 12 Z: 6 Z: 17 Z: 25 Z: 40 Z: 6 Z: 25 Z: 27 Z: 11 Z: 13 Z: 9 Z: 9 Z: 10 Z: 16 Z: 21 Z: 6 Z: 11 Z: 10 CC for partial structure against native data = 32.67 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.356, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.505, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.535, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3839 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 826 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.595 1.776 1.094 0.855 1.000 0.600 CA 1.042 B: 7 13.544 1.799 0.795 0.861 1.000 1.000 CB 1.259 C: 11 18.318 1.809 0.541 0.837 1.000 0.800 CB 1.553 D: 22 12.508 1.860 0.372 0.442 0.857 0.571 CB 1.324 E: 12 12.196 1.759 0.289 0.778 1.000 0.455 CB 1.269 12 residues pruned to eliminate duplicates F: 13 17.356 1.807 0.799 0.697 0.917 0.833 CA 1.404 G: 15 13.764 1.708 0.812 0.787 0.857 0.357 CB 1.078 H: 14 11.775 1.710 0.851 0.797 0.923 0.692 CB 0.862 I: 37 17.885 1.815 0.494 0.525 0.917 0.611 CB 1.170 33 residues pruned to eliminate duplicates J: 11 18.737 1.938 0.718 0.837 1.000 0.900 CB 1.331 13 residues pruned to eliminate duplicates K: 15 18.899 1.621 0.993 0.835 0.929 0.714 N 1.260 L: 10 8.327 1.763 0.257 0.694 0.889 0.778 CB 1.180 M: 37 17.752 1.827 0.420 0.511 0.889 0.611 CB 1.269 33 residues pruned to eliminate duplicates N: 14 18.484 1.793 0.585 0.843 1.000 0.846 CA 1.343 13 residues pruned to eliminate duplicates O: 13 10.366 1.804 0.506 0.668 0.833 0.500 CB 1.132 13 residues pruned to eliminate duplicates P: 8 5.718 1.734 1.137 0.478 0.857 0.571 CA 0.696 Q: 13 17.902 1.693 1.074 0.784 0.917 0.583 N 1.251 R: 14 14.733 1.683 0.649 0.914 1.000 0.923 CB 1.041 S: 14 16.149 1.696 0.880 0.831 0.769 0.615 CB 1.372 14 residues pruned to eliminate duplicates T: 14 12.595 1.645 0.720 0.547 0.923 0.692 CA 1.278 10 residues pruned to eliminate duplicates U: 6 5.535 1.463 0.737 0.498 0.800 0.800 CA 1.221 V: 26 16.242 1.712 0.809 0.548 0.880 0.640 CB 1.138 W: 7 4.005 1.660 0.735 0.500 0.667 0.500 CB 0.851 X: 15 15.342 1.606 0.964 0.802 0.857 0.714 CB 1.165 15 residues pruned to eliminate duplicates Y: 12 10.793 1.507 0.525 0.873 1.000 0.909 CB 1.031 Z: 19 18.537 1.853 0.774 0.484 0.889 0.611 CB 1.519 Z: 11 17.064 1.905 1.001 0.762 0.900 0.900 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 12.121 1.627 0.435 0.772 0.900 0.600 CB 1.434 Z: 10 2.964 1.566 0.443 0.315 0.889 0.444 CB 0.603 Z: 7 2.999 1.481 0.599 0.425 0.667 0.500 CB 0.839 Z: 13 17.690 1.789 0.760 0.856 1.000 0.833 CA 1.196 11 residues pruned to eliminate duplicates Z: 7 10.369 1.687 0.768 0.797 1.000 0.833 N 1.094 Z: 10 11.788 1.737 0.948 0.837 1.000 0.889 CA 0.869 Z: 12 12.543 1.545 0.492 0.851 1.000 0.818 CA 1.214 7 residues pruned to eliminate duplicates Z: 12 15.579 1.775 0.878 0.620 0.909 0.727 CA 1.385 Z: 13 12.388 1.761 0.248 0.848 0.917 0.667 CB 1.317 Z: 8 9.416 1.682 0.410 0.843 0.857 0.857 CA 1.304 11 residues pruned to eliminate duplicates Z: 15 15.283 1.631 0.680 0.813 1.000 0.571 CB 1.135 15 residues pruned to eliminate duplicates Z: 6 6.338 1.688 0.575 0.427 0.800 0.400 CB 1.438 Z: 15 10.887 1.672 0.467 0.666 0.857 0.643 CB 1.187 15 residues pruned to eliminate duplicates Z: 20 14.801 1.802 0.509 0.470 0.895 0.684 CB 1.439 20 residues pruned to eliminate duplicates Z: 14 16.227 1.731 0.819 0.708 0.923 0.615 CA 1.282 14 residues pruned to eliminate duplicates Z: 15 10.780 1.624 0.476 0.545 1.000 0.643 CB 1.150 Z: 16 15.473 1.660 0.733 0.797 1.000 0.867 CA 1.071 Z: 12 7.683 1.631 0.271 0.343 1.000 0.455 CA 1.325 Z: 35 22.011 1.878 0.612 0.561 0.912 0.647 CB 1.289 36 residues pruned to eliminate duplicates Z: 13 10.395 1.832 0.709 0.533 0.917 0.667 CB 1.013 Z: 11 5.644 1.636 0.397 0.337 0.700 0.400 CA 1.333 Z: 12 18.007 1.786 0.835 0.767 1.000 1.000 CA 1.307 Z: 7 5.227 1.505 0.183 0.641 1.000 0.667 CB 1.051 Z: 6 6.628 1.851 0.663 0.632 0.800 0.800 CB 1.063 Z: 20 12.304 1.700 0.543 0.479 0.895 0.789 CA 1.229 15 residues pruned to eliminate duplicates Z: 14 14.291 1.624 0.705 0.830 0.846 0.846 CB 1.272 14 residues pruned to eliminate duplicates Z: 13 16.197 1.770 0.605 0.930 1.000 1.000 CB 1.151 Z: 6 4.732 1.629 0.343 0.554 0.800 0.400 CA 1.148 Z: 17 10.606 1.582 0.561 0.458 0.938 0.688 CB 1.196 Z: 7 4.624 1.535 1.036 0.467 0.667 0.500 CB 0.937 Z: 12 8.239 1.657 0.648 0.561 0.818 0.636 CA 1.048 11 residues pruned to eliminate duplicates Z: 14 23.086 1.802 0.942 0.847 1.000 0.846 N 1.358 14 residues pruned to eliminate duplicates Z: 15 13.558 1.628 0.642 0.738 1.000 0.500 CB 1.095 14 residues pruned to eliminate duplicates Z: 8 7.119 1.593 0.350 0.692 0.857 0.714 O 1.225 8 residues pruned to eliminate duplicates Z: 14 12.040 1.737 0.599 0.866 0.923 0.538 CB 0.953 Z: 6 7.418 1.608 0.781 0.763 0.800 0.600 N 1.146 Z: 11 6.458 1.652 0.339 0.604 0.800 0.700 CB 1.046 11 residues pruned to eliminate duplicates Z: 21 17.477 1.784 0.575 0.473 1.000 0.650 CB 1.429 19 residues pruned to eliminate duplicates Z: 13 20.227 1.809 0.766 0.888 1.000 0.750 CB 1.317 15 residues pruned to eliminate duplicates Z: 6 4.092 1.492 0.357 0.720 0.800 0.600 CB 0.926 Z: 14 9.550 1.701 0.431 0.846 0.846 0.462 CB 0.955 14 residues pruned to eliminate duplicates Z: 8 7.906 1.662 0.471 0.870 0.857 0.857 CB 1.041 8 residues pruned to eliminate duplicates Z: 13 11.326 1.757 0.408 0.839 0.917 0.750 CB 1.077 3 residues pruned to eliminate duplicates Z: 20 16.357 1.751 0.490 0.862 0.947 0.737 CA 1.115 20 residues pruned to eliminate duplicates Z: 17 11.312 1.727 0.698 0.582 0.812 0.688 CB 1.097 17 residues pruned to eliminate duplicates Z: 6 4.798 1.844 0.210 0.359 0.800 0.600 CA 1.399 Z: 10 5.065 1.628 0.605 0.452 0.778 0.556 CA 0.873 8 residues pruned to eliminate duplicates Z: 10 7.541 1.626 0.271 0.858 1.000 0.889 CA 0.896 5 residues pruned to eliminate duplicates Z: 9 8.592 1.709 0.505 0.759 0.875 0.625 CA 1.072 9 residues pruned to eliminate duplicates Z: 11 14.654 1.661 0.594 0.931 1.000 1.000 CB 1.222 11 residues pruned to eliminate duplicates Z: 12 9.085 1.748 0.547 0.384 0.909 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 8.154 1.622 0.665 0.830 1.000 0.800 CA 1.015 7 residues pruned to eliminate duplicates Z: 6 7.606 1.804 0.892 0.844 1.000 0.800 CA 0.741 6 residues pruned to eliminate duplicates Z: 12 10.230 1.707 0.696 0.857 1.000 0.818 CB 0.785 12 residues pruned to eliminate duplicates Z: 14 13.825 1.663 0.406 0.884 1.000 0.923 CB 1.184 14 residues pruned to eliminate duplicates Z: 14 21.781 1.710 1.056 0.851 0.923 0.769 N 1.379 15 residues pruned to eliminate duplicates Z: 11 6.966 1.697 0.287 0.375 0.900 0.500 CB 1.281 Z: 16 20.053 1.749 0.869 0.885 1.000 1.000 CB 1.143 14 residues pruned to eliminate duplicates Z: 17 15.588 1.685 0.593 0.777 1.000 0.750 CA 1.138 17 residues pruned to eliminate duplicates Z: 13 4.885 1.597 0.149 0.374 0.750 0.333 CB 1.174 8 residues pruned to eliminate duplicates Z: 12 16.229 1.896 0.788 0.696 0.909 0.818 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 21.173 1.815 0.975 0.838 1.000 0.833 CA 1.274 13 residues pruned to eliminate duplicates Z: 14 15.727 1.699 0.891 0.916 1.000 0.846 CB 0.959 14 residues pruned to eliminate duplicates Z: 16 12.136 1.685 0.312 0.816 1.000 0.800 CA 1.077 Z: 12 15.429 1.826 1.025 0.640 0.818 0.636 CA 1.348 11 residues pruned to eliminate duplicates Z: 12 19.720 1.818 0.973 0.854 1.000 0.909 CB 1.224 12 residues pruned to eliminate duplicates Z: 8 6.782 1.704 0.661 0.536 1.000 0.429 CB 0.874 10 residues pruned to eliminate duplicates Z: 15 14.571 1.773 0.417 0.880 1.000 0.643 CB 1.123 13 residues pruned to eliminate duplicates Z: 11 10.669 1.574 0.461 0.609 1.000 0.600 CA 1.323 Z: 16 14.521 1.580 0.462 0.855 1.000 0.800 CB 1.198 Z: 13 16.970 1.753 0.698 0.833 1.000 0.917 CA 1.235 Z: 11 15.592 1.825 0.857 0.808 1.000 1.000 CA 1.112 11 residues pruned to eliminate duplicates Z: 7 8.059 1.629 0.734 0.685 1.000 1.000 CB 0.983 Z: 7 2.652 1.281 0.577 0.344 0.667 0.500 O 0.952 7 residues pruned to eliminate duplicates Z: 6 12.159 1.811 0.658 0.751 1.000 0.800 CB 1.447 Z: 17 11.134 1.741 0.343 0.547 0.875 0.625 CB 1.299 15 residues pruned to eliminate duplicates Z: 9 7.139 1.627 0.556 0.502 0.875 0.625 CB 1.137 Z: 12 11.118 1.552 0.597 0.832 0.909 0.727 CA 1.116 12 residues pruned to eliminate duplicates Z: 12 11.333 1.715 0.737 0.605 0.818 0.727 CB 1.269 12 residues pruned to eliminate duplicates Z: 8 4.480 1.441 0.115 0.751 1.000 0.571 CB 0.842 6 residues pruned to eliminate duplicates Z: 13 10.657 1.801 0.260 0.579 1.000 1.000 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 13.124 1.670 0.281 0.885 1.000 0.846 CB 1.229 14 residues pruned to eliminate duplicates Z: 10 7.881 1.559 0.480 0.683 0.889 0.778 CB 1.083 7 residues pruned to eliminate duplicates Z: 21 10.907 1.576 0.649 0.466 0.900 0.700 CB 1.080 11 residues pruned to eliminate duplicates Z: 15 10.448 1.631 0.554 0.553 0.929 0.643 CA 1.126 Z: 6 7.103 1.561 0.390 0.694 1.000 0.800 CB 1.226 Z: 19 18.939 1.839 0.667 0.456 1.000 0.722 CB 1.522 19 residues pruned to eliminate duplicates Z: 7 3.797 1.464 0.807 0.252 0.833 0.667 CB 0.936 Z: 16 11.804 1.678 0.538 0.470 0.867 0.733 CA 1.405 16 residues pruned to eliminate duplicates Z: 8 11.427 1.664 0.804 0.739 0.857 0.714 CA 1.355 8 residues pruned to eliminate duplicates Z: 12 11.931 1.797 0.461 0.598 0.909 0.545 CA 1.374 12 residues pruned to eliminate duplicates Z: 19 10.198 1.615 0.590 0.494 0.778 0.556 CB 1.212 16 residues pruned to eliminate duplicates Z: 9 5.054 1.512 0.228 0.621 0.875 0.500 CB 0.981 Z: 9 7.445 1.752 0.651 0.412 0.875 0.625 CB 1.141 Z: 10 3.928 1.412 0.330 0.588 0.778 0.444 N 0.824 6 residues pruned to eliminate duplicates Z: 18 8.337 1.629 0.214 0.472 0.882 0.529 CB 1.193 18 residues pruned to eliminate duplicates Z: 6 3.658 1.508 0.026 0.867 1.000 1.000 CB 0.773 Z: 11 7.824 1.659 0.670 0.482 0.800 0.400 N 1.136 11 residues pruned to eliminate duplicates Z: 6 5.886 1.512 1.111 0.535 0.800 0.400 CA 0.996 Z: 10 5.182 1.607 0.857 0.415 0.667 0.444 CA 0.949 10 residues pruned to eliminate duplicates Z: 13 15.311 1.727 0.691 0.914 1.000 0.667 CB 1.070 13 residues pruned to eliminate duplicates Z: 9 15.042 1.751 0.983 0.801 1.000 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 26 15.926 1.547 0.676 0.752 0.800 0.560 N 1.227 31 residues pruned to eliminate duplicates Z: 19 13.231 1.637 0.504 0.546 0.944 0.556 CB 1.282 18 residues pruned to eliminate duplicates Z: 15 12.756 1.674 0.709 0.638 0.857 0.786 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 11.783 1.675 0.201 0.859 1.000 0.923 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 11.664 1.916 0.389 0.801 1.000 0.889 CB 1.123 9 residues pruned to eliminate duplicates Z: 14 17.856 1.734 0.626 0.876 1.000 0.769 CB 1.277 14 residues pruned to eliminate duplicates Z: 8 5.109 1.538 0.426 0.738 0.714 0.571 CB 0.995 8 residues pruned to eliminate duplicates Z: 15 17.940 1.720 0.638 0.896 1.000 0.857 CA 1.218 15 residues pruned to eliminate duplicates Z: 24 12.395 1.830 0.195 0.460 1.000 0.522 CB 1.231 24 residues pruned to eliminate duplicates Z: 9 7.175 1.688 0.556 0.457 0.750 0.625 CA 1.346 Z: 18 8.857 1.520 0.324 0.458 1.000 0.471 CB 1.115 13 residues pruned to eliminate duplicates Z: 14 19.883 1.785 0.889 0.883 1.000 0.769 CA 1.182 14 residues pruned to eliminate duplicates Z: 18 9.162 1.663 0.395 0.354 0.882 0.588 CB 1.271 12 residues pruned to eliminate duplicates Z: 12 13.571 1.745 0.531 0.772 0.909 0.727 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 4.765 1.596 0.216 0.313 0.917 0.667 CA 0.951 8 residues pruned to eliminate duplicates Z: 12 11.003 1.783 0.354 0.545 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 9 2.183 1.528 0.280 0.252 0.500 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 11 6.641 1.606 0.499 0.445 0.900 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 14 13.288 1.773 0.815 0.518 0.923 0.692 CA 1.218 15 residues pruned to eliminate duplicates Z: 9 10.906 1.626 0.350 0.899 1.000 1.000 N 1.255 10 residues pruned to eliminate duplicates Z: 9 8.055 1.693 0.377 0.643 0.750 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 14 15.669 1.760 0.638 0.870 0.923 0.846 CB 1.192 14 residues pruned to eliminate duplicates Z: 14 11.653 1.709 0.489 0.796 0.846 0.615 CA 1.158 14 residues pruned to eliminate duplicates Z: 9 6.041 1.507 0.559 0.618 0.875 0.750 CB 0.929 Z: 20 18.933 1.757 0.410 0.922 1.000 0.895 CA 1.233 20 residues pruned to eliminate duplicates Z: 8 5.196 1.578 0.307 0.851 0.714 0.714 CB 0.986 Z: 13 11.347 1.682 0.667 0.742 0.917 0.667 CB 1.026 14 residues pruned to eliminate duplicates Z: 22 21.791 1.685 0.843 0.810 0.905 0.667 CA 1.292 23 residues pruned to eliminate duplicates Z: 9 6.703 1.590 0.513 0.754 0.875 0.500 CB 0.898 9 residues pruned to eliminate duplicates Z: 7 7.531 1.559 0.647 0.819 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 13 15.524 1.700 0.672 0.700 1.000 0.500 CB 1.315 13 residues pruned to eliminate duplicates Z: 7 6.334 1.455 0.488 0.567 1.000 0.667 C 1.119 Z: 10 3.326 1.393 0.570 0.298 0.778 0.444 N 0.817 Z: 25 17.690 1.736 0.627 0.643 0.875 0.750 CA 1.278 44 residues pruned to eliminate duplicates Z: 14 13.783 1.713 0.365 0.808 1.000 0.846 CA 1.250 14 residues pruned to eliminate duplicates Z: 24 17.113 1.692 0.779 0.652 0.913 0.652 CB 1.127 15 residues pruned to eliminate duplicates Z: 26 13.978 1.798 0.457 0.478 0.920 0.680 CB 1.187 26 residues pruned to eliminate duplicates Z: 14 8.575 1.542 0.541 0.720 0.846 0.615 CB 0.970 Z: 10 5.323 1.482 0.621 0.534 0.889 0.778 CB 0.803 5 residues pruned to eliminate duplicates Z: 12 5.520 1.534 0.623 0.303 0.818 0.636 CB 1.017 Z: 8 6.449 1.662 0.859 0.630 0.857 0.714 CB 0.814 8 residues pruned to eliminate duplicates Z: 22 12.793 1.578 0.566 0.720 0.857 0.381 CB 1.080 22 residues pruned to eliminate duplicates Z: 8 4.162 1.560 0.370 0.823 1.000 0.571 CB 0.556 8 residues pruned to eliminate duplicates Z: 7 4.148 1.501 0.361 0.450 0.833 0.500 N 1.047 Z: 9 11.866 1.591 0.903 0.798 1.000 0.625 CA 1.067 8 residues pruned to eliminate duplicates Z: 15 11.977 1.751 0.383 0.491 1.000 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 9 5.750 1.645 0.399 0.587 0.750 0.625 CB 1.084 Z: 8 5.662 1.361 0.415 0.758 0.857 0.286 O 1.031 8 residues pruned to eliminate duplicates Z: 12 7.651 1.654 0.394 0.652 0.818 0.636 CB 1.061 9 residues pruned to eliminate duplicates Z: 14 10.792 1.713 0.219 0.855 1.000 0.846 CA 1.057 14 residues pruned to eliminate duplicates Z: 12 10.617 1.596 0.507 0.548 0.909 0.636 N 1.396 6 residues pruned to eliminate duplicates Z: 10 7.208 1.728 0.199 0.804 1.000 0.778 CB 0.890 10 residues pruned to eliminate duplicates Z: 13 9.019 1.698 0.207 0.920 1.000 1.000 CB 0.894 13 residues pruned to eliminate duplicates Z: 8 4.718 1.366 0.698 0.453 1.000 0.571 CB 0.807 Z: 13 9.833 1.532 0.573 0.536 1.000 0.750 CA 1.136 13 residues pruned to eliminate duplicates Z: 8 4.841 1.634 0.057 0.709 0.857 0.857 CB 1.022 7 residues pruned to eliminate duplicates Z: 11 13.776 1.794 0.525 0.857 0.900 0.700 CA 1.305 11 residues pruned to eliminate duplicates Z: 13 15.022 1.785 0.541 0.864 1.000 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 14 14.813 1.752 0.470 0.919 0.923 0.923 CB 1.218 13 residues pruned to eliminate duplicates Z: 9 11.056 1.849 0.602 0.775 0.875 0.750 CA 1.183 9 residues pruned to eliminate duplicates Z: 7 2.468 1.554 -0.041 0.506 0.667 0.500 N 1.008 7 residues pruned to eliminate duplicates Z: 14 15.740 1.619 0.780 0.787 1.000 0.615 CB 1.176 14 residues pruned to eliminate duplicates Z: 15 10.968 1.609 0.396 0.762 0.929 0.714 CA 1.114 15 residues pruned to eliminate duplicates Z: 6 3.660 1.248 0.015 0.748 1.000 0.800 N 1.036 Z: 10 8.594 1.438 0.626 0.778 1.000 0.667 CB 0.959 8 1.830 1.494 -0.006 0.310 0.857 0.714 CB 0.670 ? Z: 9 8.363 1.646 0.582 0.824 1.000 0.875 CB 0.857 8 residues pruned to eliminate duplicates Z: 22 15.116 1.663 0.470 0.785 0.952 0.714 CB 1.103 24 residues pruned to eliminate duplicates Z: 12 16.414 1.697 0.612 0.915 1.000 0.818 CB 1.278 13 residues pruned to eliminate duplicates Z: 15 12.855 1.674 0.631 0.613 0.857 0.571 CA 1.320 15 residues pruned to eliminate duplicates Z: 19 7.993 1.524 0.442 0.503 0.889 0.556 CB 0.961 Z: 8 7.742 1.624 0.347 0.757 0.857 0.857 CA 1.242 8 residues pruned to eliminate duplicates Z: 14 12.082 1.701 0.387 0.842 0.923 0.692 CA 1.146 14 residues pruned to eliminate duplicates Z: 47 24.580 1.734 0.467 0.675 1.000 0.804 CB 1.213 41 residues pruned to eliminate duplicates Z: 10 5.961 1.559 0.325 0.706 0.889 0.333 CB 0.897 5 residues pruned to eliminate duplicates Z: 16 14.267 1.801 0.585 0.662 1.000 0.800 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 13.404 1.758 0.284 0.915 1.000 1.000 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 6.101 1.449 0.196 0.706 1.000 0.333 O 1.191 Z: 19 18.903 1.739 0.648 0.823 0.944 0.556 N 1.245 19 residues pruned to eliminate duplicates Z: 11 7.543 1.550 0.343 0.904 0.900 0.900 CB 0.907 11 residues pruned to eliminate duplicates Z: 9 7.816 1.777 -0.024 0.835 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 6 6.533 1.569 0.319 0.830 1.000 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 15 22.554 1.801 1.017 0.884 1.000 0.786 CB 1.199 15 residues pruned to eliminate duplicates Z: 6 5.700 1.431 0.830 0.663 1.000 0.800 CA 0.837 6 residues pruned to eliminate duplicates Z: 9 5.233 1.521 0.314 0.681 0.875 0.500 CB 0.896 Z: 10 5.811 1.473 0.413 0.676 0.778 0.444 CA 1.017 10 residues pruned to eliminate duplicates Z: 23 11.033 1.653 0.633 0.481 0.773 0.682 CB 1.150 9 residues pruned to eliminate duplicates Z: 12 13.801 1.740 0.885 0.655 0.818 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 11 4.331 1.419 0.660 0.349 0.900 0.600 CB 0.762 23 residues pruned to eliminate duplicates Z: 6 2.365 1.347 0.204 0.649 0.800 0.600 CB 0.709 Z: 8 6.324 1.754 0.662 0.696 0.857 0.714 CA 0.800 8 residues pruned to eliminate duplicates Z: 33 19.376 1.788 0.675 0.522 0.906 0.625 CB 1.234 35 residues pruned to eliminate duplicates Z: 8 2.757 1.395 0.926 0.363 0.857 0.571 CB 0.524 8 residues pruned to eliminate duplicates Z: 14 11.193 1.551 0.451 0.828 0.923 0.538 CB 1.125 13 residues pruned to eliminate duplicates Z: 11 16.749 1.823 0.915 0.907 1.000 0.700 CB 1.078 11 residues pruned to eliminate duplicates Z: 9 7.639 1.513 0.430 0.756 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 11.500 1.738 0.310 0.704 0.917 0.667 CA 1.321 13 residues pruned to eliminate duplicates Z: 14 6.789 1.549 0.596 0.294 0.846 0.538 CB 1.133 11 residues pruned to eliminate duplicates Z: 11 6.939 1.574 0.215 0.802 1.000 0.800 CA 0.882 Z: 13 10.490 1.748 0.429 0.519 0.917 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 6 2.719 1.572 0.251 0.230 1.000 0.400 CB 0.847 Z: 15 9.694 1.770 0.335 0.525 0.857 0.643 CB 1.248 Z: 8 5.208 1.522 0.641 0.485 1.000 0.571 CB 0.800 Z: 10 7.674 1.409 0.690 0.723 0.889 0.778 CB 0.988 10 residues pruned to eliminate duplicates Z: 6 12.584 1.680 0.815 0.858 1.000 0.800 CA 1.359 7 residues pruned to eliminate duplicates Z: 15 13.546 1.707 0.682 0.890 1.000 0.929 CB 0.908 15 residues pruned to eliminate duplicates Z: 35 15.752 1.658 0.578 0.536 0.824 0.647 CB 1.210 40 residues pruned to eliminate duplicates Z: 11 17.707 1.816 1.026 0.728 0.900 0.900 CA 1.377 11 residues pruned to eliminate duplicates Z: 9 8.197 1.724 0.361 0.449 1.000 0.750 CB 1.301 13 residues pruned to eliminate duplicates Z: 22 9.874 1.601 0.629 0.457 0.810 0.667 CB 1.066 22 residues pruned to eliminate duplicates Z: 14 18.953 1.783 0.749 0.913 1.000 0.846 CB 1.193 14 residues pruned to eliminate duplicates Z: 8 3.754 1.585 0.285 0.406 0.714 0.286 CA 1.076 7 residues pruned to eliminate duplicates Z: 10 16.025 1.683 0.941 0.844 1.000 0.667 N 1.216 10 residues pruned to eliminate duplicates Z: 14 15.113 1.684 0.721 0.806 0.923 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 8 9.050 1.580 0.475 0.894 1.000 0.857 CA 1.053 8 residues pruned to eliminate duplicates Z: 6 2.554 1.435 -0.027 0.488 0.800 0.600 CB 1.036 Z: 12 11.179 1.707 0.586 0.653 0.818 0.636 N 1.320 12 residues pruned to eliminate duplicates Z: 17 13.245 1.644 0.398 0.763 1.000 0.625 CA 1.142 17 residues pruned to eliminate duplicates Z: 11 10.301 1.649 0.380 0.854 0.900 0.800 CB 1.175 12 residues pruned to eliminate duplicates Z: 7 3.312 1.451 -0.028 0.664 1.000 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 9 10.358 1.741 0.563 0.728 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 25 19.847 1.777 0.767 0.619 0.875 0.667 CA 1.317 25 residues pruned to eliminate duplicates Z: 9 2.336 1.141 0.341 0.369 0.750 0.500 CB 0.828 Z: 7 4.486 1.547 0.433 0.469 0.833 0.500 CB 1.023 Z: 10 7.469 1.604 0.763 0.535 0.778 0.556 N 1.094 8 residues pruned to eliminate duplicates Z: 11 7.007 1.661 0.563 0.335 1.000 0.500 CB 1.022 Z: 12 12.184 1.645 0.689 0.924 0.909 0.909 CB 1.021 12 residues pruned to eliminate duplicates Z: 7 2.394 1.468 0.003 0.483 0.833 0.333 CB 0.811 Z: 9 2.520 1.525 0.069 0.322 0.625 0.625 CA 1.065 9 residues pruned to eliminate duplicates Z: 15 14.765 1.573 0.654 0.824 1.000 0.714 CB 1.146 15 residues pruned to eliminate duplicates Z: 9 6.190 1.414 0.387 0.843 1.000 0.875 CB 0.831 6 residues pruned to eliminate duplicates Z: 20 10.711 1.581 0.749 0.396 0.789 0.421 N 1.256 20 residues pruned to eliminate duplicates Z: 15 15.165 1.808 0.337 0.844 1.000 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 13 10.142 1.670 0.203 0.849 1.000 0.833 CA 1.081 17 residues pruned to eliminate duplicates Z: 7 3.926 1.439 0.462 0.877 1.000 0.667 CB 0.553 7 residues pruned to eliminate duplicates Z: 11 5.326 1.545 0.368 0.727 0.900 0.700 CB 0.722 Z: 12 15.548 1.660 0.932 0.903 1.000 0.636 CB 1.042 13 residues pruned to eliminate duplicates Z: 6 2.924 1.513 0.546 0.298 0.800 0.400 CB 0.876 Z: 7 4.925 1.669 0.330 0.624 1.000 0.500 CA 0.806 Z: 9 3.117 1.362 0.321 0.558 0.750 0.500 CB 0.772 Z: 18 7.810 1.587 0.460 0.443 0.765 0.529 CB 1.134 18 residues pruned to eliminate duplicates Z: 8 7.249 1.731 0.372 0.621 1.000 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 6 6.013 1.602 0.489 0.670 1.000 0.600 CB 0.963 Z: 10 9.284 1.633 0.988 0.579 0.778 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 13 7.019 1.675 0.195 0.595 1.000 0.667 CB 0.925 Z: 16 20.263 1.696 0.845 0.870 1.000 0.800 CB 1.221 15 residues pruned to eliminate duplicates Z: 7 3.329 1.571 0.045 0.398 1.000 0.833 CB 0.922 Z: 8 7.796 1.762 0.163 0.771 0.857 0.857 CB 1.320 8 residues pruned to eliminate duplicates 6 1.174 1.321 0.544 0.183 0.400 0.200 N 0.942 ? Z: 11 17.093 1.789 0.709 0.819 1.000 1.000 CB 1.340 13 residues pruned to eliminate duplicates Z: 8 5.963 1.515 0.731 0.588 0.857 0.714 CB 0.921 8 residues pruned to eliminate duplicates Z: 14 5.129 1.396 0.317 0.435 0.769 0.615 CB 1.075 Z: 10 4.626 1.548 0.368 0.789 0.889 0.778 CA 0.635 10 residues pruned to eliminate duplicates Z: 7 2.597 1.519 0.255 0.430 0.667 0.667 CB 0.898 Z: 21 13.973 1.730 0.560 0.345 1.000 0.600 CB 1.370 21 residues pruned to eliminate duplicates Z: 10 8.477 1.605 0.359 0.865 0.889 0.889 CB 1.067 8 residues pruned to eliminate duplicates Z: 14 13.739 1.792 0.239 0.861 0.923 0.769 CB 1.365 14 residues pruned to eliminate duplicates Z: 9 4.853 1.581 0.359 0.404 0.750 0.500 CB 1.179 Z: 10 8.209 1.536 0.154 0.900 1.000 0.889 CA 1.104 10 residues pruned to eliminate duplicates Z: 9 3.051 1.380 0.419 0.271 1.000 0.375 CB 0.715 Z: 15 15.567 1.653 0.615 0.858 1.000 0.786 CA 1.148 15 residues pruned to eliminate duplicates Z: 16 7.780 1.520 0.539 0.529 0.867 0.800 CB 0.963 Z: 6 7.888 1.590 0.550 0.859 1.000 0.600 CA 1.053 Z: 14 9.637 1.619 0.481 0.760 0.846 0.846 CB 1.046 14 residues pruned to eliminate duplicates Z: 13 8.874 1.551 0.485 0.713 0.833 0.500 CB 1.100 11 residues pruned to eliminate duplicates Z: 7 5.749 1.516 0.282 0.730 0.833 0.667 N 1.178 Z: 10 18.055 1.921 0.919 0.772 1.000 1.000 CA 1.283 13 residues pruned to eliminate duplicates Z: 15 8.658 1.704 0.323 0.525 0.857 0.786 CB 1.168 15 residues pruned to eliminate duplicates Z: 12 13.706 1.771 0.638 0.849 1.000 0.909 CB 1.056 12 residues pruned to eliminate duplicates Z: 12 15.312 1.892 0.584 0.629 0.909 0.727 CA 1.501 14 residues pruned to eliminate duplicates Z: 13 13.295 1.774 0.480 0.839 1.000 0.667 CB 1.092 13 residues pruned to eliminate duplicates Z: 18 8.598 1.578 0.694 0.423 0.941 0.471 CB 0.898 28 residues pruned to eliminate duplicates Z: 13 4.827 1.616 0.328 0.288 0.667 0.333 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 7.192 1.721 0.604 0.621 1.000 0.400 CB 1.039 Z: 24 12.687 1.555 0.625 0.780 0.739 0.435 CB 1.107 24 residues pruned to eliminate duplicates Z: 9 7.720 1.748 0.485 0.589 0.750 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 9.839 1.658 0.274 0.830 1.000 0.900 CA 1.107 11 residues pruned to eliminate duplicates Z: 8 5.455 1.427 0.229 0.849 0.857 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 2.221 1.406 0.670 0.293 0.800 0.600 CB 0.667 Z: 9 5.386 1.534 0.261 0.529 0.875 0.750 CA 1.093 7 residues pruned to eliminate duplicates Z: 12 6.799 1.608 0.148 0.889 1.000 0.909 CA 0.799 12 residues pruned to eliminate duplicates Z: 7 2.939 1.350 0.582 0.738 0.833 0.500 CB 0.544 5 residues pruned to eliminate duplicates Z: 20 11.361 1.504 0.390 0.799 0.895 0.684 CA 1.072 15 residues pruned to eliminate duplicates Z: 6 6.454 1.633 0.389 0.659 0.800 0.800 N 1.373 Z: 10 10.123 1.641 0.648 0.751 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 6 2.881 1.240 1.273 0.402 0.800 0.600 N 0.633 Z: 11 9.342 1.538 0.958 0.612 0.800 0.700 N 1.103 9 residues pruned to eliminate duplicates Z: 6 3.468 1.491 0.192 0.429 0.800 0.800 CB 1.174 Z: 24 12.057 1.503 0.491 0.714 0.826 0.565 CB 1.119 24 residues pruned to eliminate duplicates Z: 10 6.625 1.592 0.434 0.672 0.889 0.667 CA 0.929 10 residues pruned to eliminate duplicates Z: 9 5.402 1.508 0.297 0.726 1.000 0.750 CB 0.796 6 residues pruned to eliminate duplicates Z: 8 8.424 1.605 0.762 0.516 0.857 0.714 CB 1.293 7 residues pruned to eliminate duplicates Z: 11 11.432 1.785 0.809 0.571 0.900 0.800 CA 1.162 11 residues pruned to eliminate duplicates Z: 12 5.935 1.574 0.386 0.491 0.727 0.364 CB 1.138 12 residues pruned to eliminate duplicates Z: 6 6.221 1.466 0.396 0.805 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 11 6.908 1.731 0.489 0.332 1.000 0.600 CB 1.019 11 residues pruned to eliminate duplicates Z: 11 17.095 1.801 0.689 0.863 1.000 0.900 CA 1.304 11 residues pruned to eliminate duplicates Z: 14 12.599 1.497 0.542 0.869 1.000 0.769 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 12.583 1.563 0.517 0.838 1.000 0.818 CB 1.196 13 residues pruned to eliminate duplicates Z: 7 4.266 1.462 0.375 0.502 0.833 0.667 CB 1.037 Z: 12 4.091 1.284 0.618 0.310 0.727 0.273 CB 1.008 6 1.042 1.265 0.103 0.300 0.800 0.400 CB 0.522 ? Z: 6 3.499 1.308 0.692 0.561 0.800 0.600 CB 0.833 Z: 6 2.265 1.361 -0.019 0.487 0.800 0.600 N 0.961 Z: 7 3.481 1.521 0.797 0.353 0.667 0.500 N 0.914 7 residues pruned to eliminate duplicates Z: 14 7.997 1.434 0.475 0.684 0.923 0.538 CB 0.960 14 residues pruned to eliminate duplicates Z: 35 17.444 1.651 0.621 0.633 0.882 0.529 N 1.118 40 residues pruned to eliminate duplicates Z: 6 4.182 1.397 0.436 0.565 1.000 0.800 N 0.876 6 residues pruned to eliminate duplicates Z: 13 6.959 1.445 0.449 0.501 0.750 0.667 N 1.277 12 residues pruned to eliminate duplicates Z: 7 2.358 1.378 0.286 0.249 0.667 0.500 O 1.088 Z: 15 14.401 1.740 0.427 0.762 0.929 0.429 CB 1.322 15 residues pruned to eliminate duplicates Z: 25 16.909 1.745 0.517 0.731 0.917 0.750 CB 1.155 25 residues pruned to eliminate duplicates Z: 23 21.634 1.693 0.718 0.836 0.909 0.682 CB 1.306 24 residues pruned to eliminate duplicates Z: 6 4.762 1.434 0.640 0.299 1.000 0.600 CA 1.134 Z: 10 11.806 1.702 0.928 0.835 0.889 0.667 CA 1.010 10 residues pruned to eliminate duplicates Z: 7 9.881 1.679 0.511 0.677 1.000 0.667 CA 1.350 8 residues pruned to eliminate duplicates Z: 15 6.936 1.515 0.612 0.723 0.786 0.429 CB 0.790 15 residues pruned to eliminate duplicates Z: 14 7.785 1.502 0.738 0.471 0.923 0.538 CB 0.923 14 residues pruned to eliminate duplicates Z: 11 11.068 1.534 0.408 0.863 1.000 1.000 CB 1.189 17 residues pruned to eliminate duplicates Z: 7 4.334 1.625 0.015 0.758 0.833 0.833 CA 1.022 7 residues pruned to eliminate duplicates Z: 14 14.671 1.809 0.319 0.808 0.923 0.769 CA 1.413 14 residues pruned to eliminate duplicates Z: 8 6.657 1.413 0.460 0.853 1.000 0.714 CA 0.902 9 residues pruned to eliminate duplicates Z: 10 10.111 1.691 0.908 0.756 0.889 0.889 CB 0.936 10 residues pruned to eliminate duplicates Z: 15 5.189 1.368 0.305 0.341 0.929 0.214 CB 0.995 7 residues pruned to eliminate duplicates Z: 17 9.524 1.570 0.239 0.796 1.000 0.688 CB 0.944 17 residues pruned to eliminate duplicates Z: 10 9.865 1.676 0.548 0.793 0.889 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 2.961 1.397 0.703 0.165 0.750 0.500 CB 0.881 Z: 30 14.469 1.670 0.711 0.509 0.862 0.621 CB 1.081 30 residues pruned to eliminate duplicates Z: 12 8.182 1.570 0.451 0.768 0.818 0.545 CB 1.044 21 residues pruned to eliminate duplicates Z: 9 7.888 1.458 0.274 0.818 1.000 0.625 CA 1.140 9 residues pruned to eliminate duplicates Z: 6 2.991 1.543 0.111 0.571 0.600 0.600 N 1.214 6 residues pruned to eliminate duplicates Z: 19 8.930 1.544 0.595 0.467 0.889 0.556 CB 0.994 16 residues pruned to eliminate duplicates Z: 14 4.057 1.387 0.789 0.108 0.846 0.231 CB 0.881 Z: 6 3.534 1.712 0.657 0.685 0.800 0.800 CB 0.588 Z: 13 11.852 1.538 0.616 0.831 1.000 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 9 3.671 1.536 0.294 0.385 1.000 0.375 CB 0.738 Z: 16 15.941 1.728 0.697 0.831 1.000 0.667 CB 1.054 16 residues pruned to eliminate duplicates Z: 10 7.559 1.499 0.240 0.690 0.889 0.778 CB 1.282 Z: 6 3.701 1.541 0.966 0.645 0.800 0.600 CB 0.596 6 residues pruned to eliminate duplicates Z: 9 6.149 1.418 0.463 0.622 1.000 0.625 CA 0.934 Z: 12 9.454 1.736 0.164 0.872 1.000 0.909 CA 1.028 12 residues pruned to eliminate duplicates Z: 9 7.516 1.683 0.128 0.480 1.000 0.500 CB 1.429 Z: 14 9.457 1.720 0.599 0.729 0.846 0.769 CB 0.917 14 residues pruned to eliminate duplicates Z: 15 11.068 1.767 0.409 0.487 0.929 0.714 CB 1.296 15 residues pruned to eliminate duplicates Z: 10 5.447 1.493 0.575 0.814 1.000 0.778 CB 0.587 10 residues pruned to eliminate duplicates Z: 13 15.275 1.802 0.603 0.816 1.000 0.750 N 1.160 13 residues pruned to eliminate duplicates Z: 8 3.292 1.617 0.004 0.477 1.000 0.571 CB 0.785 Z: 6 3.035 1.258 0.645 0.488 1.000 0.600 CB 0.664 Z: 6 5.438 1.548 0.382 0.651 1.000 0.400 CB 0.988 6 residues pruned to eliminate duplicates Z: 9 8.900 1.685 0.496 0.814 1.000 0.750 CB 0.949 9 residues pruned to eliminate duplicates Z: 6 5.379 1.337 0.632 0.613 1.000 0.400 N 0.991 Z: 16 13.208 1.819 0.469 0.521 0.933 0.733 CB 1.339 16 residues pruned to eliminate duplicates Z: 6 5.659 1.636 1.077 0.778 0.800 0.400 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 5.481 1.495 0.418 0.829 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 7 3.749 1.355 0.423 0.390 0.833 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 11 12.475 1.721 0.741 0.901 1.000 0.700 CB 0.939 11 residues pruned to eliminate duplicates Z: 6 8.676 1.563 0.692 0.763 1.000 0.800 O 1.161 7 residues pruned to eliminate duplicates Z: 8 5.482 1.422 0.015 0.827 1.000 0.857 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 5.076 1.445 0.531 0.715 0.800 0.400 CB 1.056 Z: 23 8.654 1.547 0.584 0.501 0.818 0.500 CB 0.919 23 residues pruned to eliminate duplicates Z: 12 13.491 1.792 0.491 0.778 0.909 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 3.701 1.286 0.912 0.527 0.800 0.400 CB 0.819 6 residues pruned to eliminate duplicates Z: 15 6.269 1.553 0.482 0.299 0.714 0.500 CB 1.275 15 residues pruned to eliminate duplicates Z: 9 11.594 1.652 0.710 0.837 1.000 0.875 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 14.203 1.940 0.608 0.669 0.889 0.556 CA 1.461 10 residues pruned to eliminate duplicates Z: 12 6.780 1.616 0.395 0.381 1.000 0.364 CA 1.029 12 residues pruned to eliminate duplicates Z: 11 5.309 1.480 0.195 0.434 0.900 0.500 CA 1.129 11 residues pruned to eliminate duplicates Z: 9 14.230 1.696 0.943 0.791 1.000 0.875 CA 1.183 Z: 9 5.696 1.554 0.686 0.439 0.875 0.500 CB 0.936 Z: 7 4.389 1.607 0.186 0.511 0.833 0.667 CB 1.116 Z: 19 10.112 1.516 0.620 0.497 0.833 0.667 CB 1.169 19 residues pruned to eliminate duplicates Z: 12 16.924 1.711 0.652 0.910 1.000 0.818 CA 1.281 12 residues pruned to eliminate duplicates Z: 8 3.495 1.395 0.859 0.201 0.714 0.429 CB 1.018 Z: 7 4.586 1.380 0.462 0.505 1.000 0.500 CA 0.923 Z: 10 5.372 1.434 0.075 0.758 0.889 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 12 10.709 1.747 0.699 0.806 0.909 0.909 CB 0.916 12 residues pruned to eliminate duplicates Z: 39 15.784 1.639 0.437 0.509 0.947 0.632 CB 1.137 33 residues pruned to eliminate duplicates Z: 10 11.782 1.648 0.660 0.769 1.000 0.556 CA 1.131 10 residues pruned to eliminate duplicates Z: 6 2.008 1.262 0.122 0.593 0.600 0.400 C 0.967 6 1.285 1.202 0.492 0.162 0.600 0.400 CB 0.807 ? Z: 8 4.814 1.471 1.007 0.237 0.857 0.429 CB 0.975 6 residues pruned to eliminate duplicates Z: 6 2.801 1.510 0.499 0.299 1.000 0.400 CB 0.692 Z: 8 3.865 1.351 0.893 0.591 0.857 0.571 CB 0.611 8 residues pruned to eliminate duplicates Z: 13 11.551 1.758 0.471 0.716 0.917 0.667 CB 1.157 14 residues pruned to eliminate duplicates Z: 8 4.773 1.388 0.458 0.419 0.857 0.571 N 1.131 Z: 6 3.896 1.421 0.600 0.420 0.800 0.400 CA 1.041 Z: 6 4.479 1.563 1.045 0.796 0.800 0.800 CB 0.604 Z: 7 5.010 1.409 0.876 0.267 1.000 0.667 CB 1.009 Z: 12 6.875 1.737 0.186 0.408 0.909 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 10 9.145 1.680 0.643 0.563 0.889 0.667 CB 1.169 10 residues pruned to eliminate duplicates 8 1.901 1.272 0.327 0.215 0.714 0.286 CB 0.834 ? Z: 9 10.032 1.649 0.419 0.835 0.875 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 6 4.194 1.305 0.187 0.608 1.000 0.600 CB 1.093 Z: 7 2.038 1.381 0.591 0.545 0.667 0.500 CB 0.543 7 residues pruned to eliminate duplicates Z: 16 6.970 1.563 0.311 0.361 0.867 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 16 6.108 1.444 0.413 0.489 0.933 0.467 CB 0.838 22 residues pruned to eliminate duplicates Z: 10 4.323 1.660 0.143 0.496 0.778 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 7 2.374 1.176 0.292 0.459 1.000 0.500 CB 0.665 Z: 16 13.479 1.720 0.442 0.880 1.000 0.800 CA 1.017 16 residues pruned to eliminate duplicates Z: 8 4.032 1.396 0.427 0.652 1.000 0.429 CB 0.664 Z: 7 2.946 1.266 0.227 0.444 0.833 0.333 CB 0.984 Z: 9 3.034 1.166 0.420 0.368 1.000 0.250 CB 0.747 Z: 12 4.452 1.435 0.188 0.376 0.818 0.364 CB 1.098 12 residues pruned to eliminate duplicates Z: 18 10.045 1.659 0.561 0.500 0.882 0.647 CB 1.066 22 residues pruned to eliminate duplicates Z: 6 4.740 1.326 0.558 0.677 0.800 0.600 N 1.090 Z: 24 14.579 1.696 0.333 0.634 0.957 0.739 CA 1.240 24 residues pruned to eliminate duplicates Z: 18 10.891 1.642 0.616 0.672 0.824 0.412 CB 1.031 18 residues pruned to eliminate duplicates Z: 36 15.468 1.613 0.593 0.465 0.886 0.371 CB 1.191 31 residues pruned to eliminate duplicates Z: 13 15.972 1.625 0.875 0.815 1.000 0.667 CA 1.151 13 residues pruned to eliminate duplicates Z: 6 3.207 1.566 0.386 0.508 0.800 0.400 CB 0.819 Z: 6 3.669 1.346 -0.104 0.735 1.000 0.600 C 1.101 6 1.520 1.204 0.257 0.435 0.600 0.600 CB 0.800 ? Z: 6 4.380 1.291 0.759 0.537 0.800 0.400 CB 1.040 Z: 9 4.519 1.574 0.580 0.517 0.625 0.625 N 1.011 9 residues pruned to eliminate duplicates Z: 14 8.648 1.603 0.413 0.701 0.769 0.538 CB 1.146 14 residues pruned to eliminate duplicates 7 1.623 1.001 0.440 0.333 0.833 0.500 N 0.662 ? Z: 12 12.234 1.720 0.329 0.916 1.000 0.818 CA 1.139 13 residues pruned to eliminate duplicates Z: 17 7.021 1.661 0.293 0.562 0.938 0.688 CA 0.820 Z: 7 2.136 1.430 0.417 0.329 0.500 0.333 CB 1.038 Z: 8 3.672 1.327 0.673 0.578 0.714 0.429 CB 0.812 8 residues pruned to eliminate duplicates Z: 6 2.765 1.290 0.136 0.299 1.000 0.600 C 1.056 Z: 7 2.129 1.416 0.667 0.400 0.500 0.333 N 0.819 Z: 7 2.630 1.521 0.166 0.083 0.833 0.167 CB 1.245 Z: 6 2.697 1.541 0.390 0.167 0.800 0.600 CB 1.055 Z: 7 2.410 1.409 0.201 0.253 0.667 0.667 CB 1.158 Z: 13 15.410 1.748 0.729 0.844 0.917 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 10 6.837 1.467 0.016 0.862 1.000 0.667 CA 1.123 10 residues pruned to eliminate duplicates Z: 11 11.858 1.549 0.637 0.822 1.000 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 2.489 1.381 0.429 0.436 0.800 0.600 CA 0.753 Z: 21 15.405 1.783 0.469 0.571 0.900 0.600 N 1.364 21 residues pruned to eliminate duplicates Z: 7 3.941 1.420 0.487 0.406 1.000 0.333 CB 0.842 Z: 9 5.256 1.399 0.573 0.683 1.000 0.500 CB 0.714 9 residues pruned to eliminate duplicates Z: 7 3.558 1.505 0.486 0.639 1.000 0.667 CB 0.570 Z: 22 17.334 1.638 0.593 0.765 0.952 0.524 CB 1.204 27 residues pruned to eliminate duplicates Z: 7 4.487 1.352 0.156 0.785 1.000 0.500 CA 0.912 7 residues pruned to eliminate duplicates Z: 7 11.038 1.529 0.974 0.777 1.000 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 17 8.457 1.557 0.406 0.378 0.938 0.562 N 1.173 17 residues pruned to eliminate duplicates Z: 6 5.412 1.359 0.961 0.604 1.000 0.400 CA 0.822 Z: 9 5.789 1.639 0.397 0.595 0.750 0.750 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 4.962 1.311 0.786 0.782 1.000 0.600 CB 0.739 Z: 22 18.590 1.749 0.707 0.753 0.905 0.857 CB 1.199 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.168 1.522 0.126 0.872 1.000 1.000 CB 0.723 7 residues pruned to eliminate duplicates Z: 11 11.193 1.696 0.250 0.787 1.000 0.800 CB 1.297 11 residues pruned to eliminate duplicates Z: 23 10.427 1.594 0.419 0.558 0.864 0.591 CB 1.076 23 residues pruned to eliminate duplicates Z: 19 10.419 1.503 0.614 0.663 0.833 0.556 CB 1.044 19 residues pruned to eliminate duplicates Z: 11 9.939 1.560 0.409 0.835 1.000 0.900 CB 1.072 11 residues pruned to eliminate duplicates Z: 27 11.307 1.575 0.243 0.585 0.885 0.731 CB 1.181 28 residues pruned to eliminate duplicates Z: 12 9.489 1.597 0.314 0.883 1.000 0.909 CB 0.986 10 residues pruned to eliminate duplicates Z: 11 15.678 1.655 0.697 0.924 1.000 1.000 CB 1.240 12 residues pruned to eliminate duplicates Z: 12 12.223 1.593 0.539 0.898 1.000 0.818 CB 1.075 12 residues pruned to eliminate duplicates Z: 19 10.485 1.544 0.619 0.611 0.833 0.611 CB 1.068 11 residues pruned to eliminate duplicates Z: 11 14.962 1.672 0.575 0.929 1.000 0.900 CB 1.258 11 residues pruned to eliminate duplicates Z: 23 12.753 1.619 0.634 0.509 0.818 0.455 CB 1.245 17 residues pruned to eliminate duplicates Z: 22 15.239 1.628 0.559 0.728 0.857 0.571 CB 1.244 22 residues pruned to eliminate duplicates Z: 16 5.506 1.591 0.469 0.420 0.800 0.400 CB 0.827 16 residues pruned to eliminate duplicates Z: 12 15.072 1.800 0.669 0.786 1.000 0.636 CA 1.176 12 residues pruned to eliminate duplicates Z: 14 10.259 1.718 0.531 0.660 0.846 0.692 CA 1.102 14 residues pruned to eliminate duplicates Z: 14 16.293 1.747 0.759 0.691 1.000 0.615 CA 1.235 14 residues pruned to eliminate duplicates Z: 18 13.396 1.720 0.668 0.557 0.824 0.412 N 1.301 18 residues pruned to eliminate duplicates Z: 14 14.822 1.721 0.605 0.634 1.000 0.462 CB 1.313 14 residues pruned to eliminate duplicates Z: 17 6.964 1.588 0.420 0.366 0.812 0.438 CA 1.097 17 residues pruned to eliminate duplicates Z: 14 14.578 1.682 0.496 0.742 1.000 0.769 CA 1.294 14 residues pruned to eliminate duplicates Z: 43 18.693 1.660 0.674 0.607 0.881 0.524 CB 1.064 43 residues pruned to eliminate duplicates Z: 14 12.648 1.577 0.439 0.814 0.923 0.769 N 1.275 14 residues pruned to eliminate duplicates Z: 29 21.135 1.716 0.529 0.803 1.000 0.679 CB 1.168 29 residues pruned to eliminate duplicates Z: 7 9.442 1.742 1.104 0.610 1.000 0.833 CA 0.947 7 residues pruned to eliminate duplicates Z: 32 20.091 1.736 0.593 0.734 0.903 0.581 CA 1.170 32 residues pruned to eliminate duplicates Z: 48 18.179 1.667 0.471 0.517 0.915 0.638 CB 1.163 71 residues pruned to eliminate duplicates Z: 17 13.117 1.637 0.399 0.779 1.000 0.688 CA 1.120 17 residues pruned to eliminate duplicates Z: 25 10.360 1.570 0.540 0.565 0.875 0.625 CA 0.938 25 residues pruned to eliminate duplicates Z: 29 21.624 1.749 0.545 0.745 1.000 0.821 CB 1.215 29 residues pruned to eliminate duplicates Z: 27 9.514 1.641 0.250 0.464 0.885 0.500 CA 1.067 27 residues pruned to eliminate duplicates Z: 39 20.754 1.750 0.587 0.601 0.947 0.684 CB 1.162 39 residues pruned to eliminate duplicates Z: 48 24.459 1.707 0.686 0.638 0.957 0.702 CB 1.138 48 residues pruned to eliminate duplicates Z: 20 10.547 1.700 0.407 0.692 1.000 0.842 CA 0.848 20 residues pruned to eliminate duplicates Z: 43 24.111 1.766 0.570 0.666 0.976 0.571 CA 1.179 43 residues pruned to eliminate duplicates Z: 33 16.161 1.726 0.564 0.562 0.938 0.719 CA 1.063 33 residues pruned to eliminate duplicates Z: 16 10.364 1.759 0.401 0.536 1.000 0.667 CA 1.048 16 residues pruned to eliminate duplicates Z: 37 21.370 1.669 0.724 0.640 0.917 0.528 CB 1.185 37 residues pruned to eliminate duplicates Z: 24 10.687 1.724 0.252 0.532 0.957 0.739 CA 1.046 24 residues pruned to eliminate duplicates Z: 21 9.588 1.657 0.477 0.456 0.850 0.600 CA 1.078 21 residues pruned to eliminate duplicates Z: 33 15.817 1.707 0.430 0.598 0.969 0.594 CA 1.076 33 residues pruned to eliminate duplicates Z: 27 10.331 1.638 0.271 0.531 0.923 0.731 CA 1.023 27 residues pruned to eliminate duplicates Z: 33 15.468 1.661 0.404 0.576 1.000 0.688 CA 1.089 33 residues pruned to eliminate duplicates Z: 46 21.956 1.721 0.463 0.651 0.956 0.711 CA 1.183 46 residues pruned to eliminate duplicates Z: 25 10.335 1.667 0.251 0.500 0.917 0.625 CA 1.103 25 residues pruned to eliminate duplicates Z: 46 21.230 1.719 0.400 0.642 0.978 0.622 CB 1.178 46 residues pruned to eliminate duplicates Z: 25 7.870 1.688 0.312 0.452 0.833 0.708 CA 0.915 25 residues pruned to eliminate duplicates Z: 27 10.720 1.677 0.408 0.529 0.885 0.577 CA 0.978 27 residues pruned to eliminate duplicates Z: 22 12.755 1.745 0.433 0.629 1.000 0.667 CA 0.986 22 residues pruned to eliminate duplicates Z: 39 14.895 1.690 0.292 0.581 0.921 0.526 CA 1.111 39 residues pruned to eliminate duplicates Z: 22 7.073 1.614 0.425 0.382 0.857 0.571 CB 0.887 22 residues pruned to eliminate duplicates Z: 23 8.197 1.693 0.320 0.450 0.864 0.500 CB 0.953 23 residues pruned to eliminate duplicates Z: 24 16.501 1.792 0.761 0.591 0.826 0.522 CA 1.209 31 residues pruned to eliminate duplicates Z: 11 7.184 1.673 0.408 0.721 0.900 0.700 CA 0.877 11 residues pruned to eliminate duplicates Z: 14 11.819 1.806 0.753 0.735 0.923 0.615 CB 0.908 14 residues pruned to eliminate duplicates Z: 14 15.558 1.853 0.693 0.729 1.000 0.769 CB 1.119 14 residues pruned to eliminate duplicates Z: 14 11.895 1.794 0.608 0.676 0.846 0.615 CA 1.149 14 residues pruned to eliminate duplicates Z: 12 15.526 1.794 1.050 0.695 0.909 0.545 CA 1.171 12 residues pruned to eliminate duplicates Z: 16 11.067 1.744 0.660 0.568 0.733 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 24 14.887 1.698 0.694 0.527 0.870 0.435 CB 1.209 24 residues pruned to eliminate duplicates Z: 9 10.281 1.710 0.649 0.815 0.875 0.625 CA 1.120 9 residues pruned to eliminate duplicates Z: 20 15.166 1.709 0.523 0.720 0.895 0.368 CB 1.225 20 residues pruned to eliminate duplicates Z: 22 14.131 1.790 0.348 0.728 0.857 0.524 CB 1.215 22 residues pruned to eliminate duplicates Z: 13 9.528 1.649 0.586 0.593 0.750 0.333 CA 1.283 16 residues pruned to eliminate duplicates Z: 17 14.077 1.642 0.735 0.755 0.875 0.375 CA 1.125 17 residues pruned to eliminate duplicates Z: 12 6.889 1.611 0.725 0.577 0.727 0.182 CB 0.955 12 residues pruned to eliminate duplicates Z: 29 12.618 1.685 0.647 0.432 0.786 0.500 CB 1.174 29 residues pruned to eliminate duplicates Z: 26 18.601 1.756 0.704 0.598 0.920 0.560 CB 1.231 26 residues pruned to eliminate duplicates Z: 12 6.980 1.632 0.687 0.435 0.818 0.545 CB 0.999 12 residues pruned to eliminate duplicates Z: 18 7.219 1.600 0.448 0.408 0.706 0.235 CB 1.179 18 residues pruned to eliminate duplicates Z: 9 5.180 1.616 0.374 0.382 0.750 0.625 CA 1.246 Z: 11 7.305 1.620 0.536 0.639 0.900 0.500 CA 0.906 17 residues pruned to eliminate duplicates Z: 6 3.927 1.391 1.013 0.367 0.800 0.800 CA 0.905 6 residues pruned to eliminate duplicates Z: 10 10.119 1.613 0.945 0.669 0.778 0.778 N 1.182 11 residues pruned to eliminate duplicates Z: 6 3.204 1.143 0.560 0.406 1.000 0.600 N 0.886 6 residues pruned to eliminate duplicates Z: 8 3.531 1.696 0.950 0.330 0.571 0.286 CB 0.851 8 residues pruned to eliminate duplicates Z: 8 5.375 1.497 0.296 0.696 0.857 0.571 N 1.021 8 residues pruned to eliminate duplicates Z: 10 5.447 1.588 0.535 0.425 1.000 0.444 CB 0.806 10 residues pruned to eliminate duplicates Z: 15 7.483 1.613 0.141 0.579 0.857 0.571 CA 1.175 15 residues pruned to eliminate duplicates Z: 10 8.201 1.703 0.330 0.606 1.000 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 10 8.355 1.664 0.383 0.589 1.000 0.667 CB 1.112 10 residues pruned to eliminate duplicates Z: 17 7.633 1.588 0.229 0.546 0.812 0.500 CB 1.150 17 residues pruned to eliminate duplicates Z: 15 8.602 1.610 0.326 0.590 0.929 0.714 CA 1.064 15 residues pruned to eliminate duplicates Z: 12 5.213 1.503 0.292 0.557 1.000 0.636 CA 0.766 12 residues pruned to eliminate duplicates Z: 37 16.921 1.709 0.414 0.552 0.917 0.556 CB 1.211 44 residues pruned to eliminate duplicates Z: 10 5.914 1.592 0.166 0.717 0.778 0.556 CA 1.121 10 residues pruned to eliminate duplicates Z: 16 9.918 1.611 0.435 0.619 0.933 0.733 CB 1.060 16 residues pruned to eliminate duplicates Z: 19 14.442 1.710 0.397 0.645 1.000 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 29 14.643 1.653 0.465 0.571 0.929 0.714 CB 1.149 29 residues pruned to eliminate duplicates Z: 39 17.199 1.668 0.443 0.567 0.947 0.579 CB 1.147 41 residues pruned to eliminate duplicates Z: 15 9.218 1.611 0.275 0.795 0.929 0.714 CA 0.997 15 residues pruned to eliminate duplicates Z: 23 13.160 1.732 0.299 0.601 0.909 0.682 CA 1.246 23 residues pruned to eliminate duplicates Z: 30 12.779 1.655 0.410 0.533 0.862 0.655 CB 1.142 30 residues pruned to eliminate duplicates Z: 20 11.113 1.703 0.320 0.626 0.947 0.579 CB 1.064 20 residues pruned to eliminate duplicates Z: 24 13.850 1.720 0.493 0.530 0.913 0.739 CB 1.197 26 residues pruned to eliminate duplicates Z: 6 3.014 1.337 0.572 0.404 1.000 0.400 CA 0.709 8 residues pruned to eliminate duplicates Z: 7 3.260 1.632 0.537 0.249 0.667 0.333 CA 1.062 6 1.860 1.664 0.566 0.219 0.400 0.200 CB 1.110 ? Z: 6 2.811 1.614 0.944 0.195 0.800 0.200 CB 0.721 6 1.738 1.199 0.377 0.351 0.800 0.600 C 0.691 ? Z: 6 3.406 1.530 0.471 0.464 1.000 0.400 CB 0.702 6 residues pruned to eliminate duplicates Z: 12 18.109 1.774 0.704 0.814 1.000 0.909 CB 1.374 12 residues pruned to eliminate duplicates Z: 19 13.036 1.563 0.754 0.560 0.833 0.611 CB 1.269 19 residues pruned to eliminate duplicates Z: 18 10.451 1.625 0.515 0.484 0.824 0.647 N 1.270 18 residues pruned to eliminate duplicates Z: 20 14.670 1.742 0.496 0.534 0.947 0.684 CA 1.318 27 residues pruned to eliminate duplicates Z: 13 13.522 1.539 0.694 0.840 0.917 0.833 CA 1.219 13 residues pruned to eliminate duplicates Z: 27 12.294 1.582 0.720 0.527 0.769 0.538 CB 1.122 26 residues pruned to eliminate duplicates Z: 13 15.987 1.517 0.797 0.842 1.000 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 14 6.540 1.619 0.147 0.493 0.846 0.385 CB 1.162 14 residues pruned to eliminate duplicates Z: 7 3.883 1.712 0.231 0.411 0.833 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 8.267 1.866 0.702 0.560 1.000 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 10 4.690 1.553 0.335 0.511 0.778 0.444 CB 0.959 10 residues pruned to eliminate duplicates Z: 10 5.700 1.755 0.297 0.643 0.778 0.333 CB 0.939 10 residues pruned to eliminate duplicates Z: 24 10.537 1.666 0.274 0.466 0.957 0.391 CB 1.120 24 residues pruned to eliminate duplicates Z: 18 10.679 1.729 0.178 0.651 0.941 0.529 CB 1.174 23 residues pruned to eliminate duplicates Z: 9 5.838 1.693 0.228 0.690 1.000 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 8 5.735 1.692 0.200 0.552 1.000 0.429 CA 1.015 8 residues pruned to eliminate duplicates Z: 21 10.403 1.613 0.336 0.498 0.900 0.400 CB 1.202 21 residues pruned to eliminate duplicates Z: 13 9.840 1.800 0.266 0.593 0.917 0.417 CB 1.245 13 residues pruned to eliminate duplicates Z: 9 3.902 1.706 -0.108 0.645 1.000 0.500 CB 0.792 9 residues pruned to eliminate duplicates Z: 20 10.787 1.594 0.572 0.590 0.895 0.421 CB 1.012 20 residues pruned to eliminate duplicates Z: 13 6.719 1.705 0.555 0.518 0.750 0.417 CB 0.958 13 residues pruned to eliminate duplicates Z: 9 3.331 1.466 0.484 0.274 1.000 0.625 CB 0.699 Z: 6 5.219 1.451 0.729 0.388 0.800 0.600 N 1.309 6 residues pruned to eliminate duplicates Z: 9 10.210 1.758 0.600 0.555 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 19 7.092 1.616 0.492 0.262 0.722 0.389 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 2.412 1.420 0.408 0.441 1.000 0.800 CA 0.574 6 residues pruned to eliminate duplicates Z: 13 12.255 1.763 0.703 0.591 0.833 0.500 CB 1.296 12 residues pruned to eliminate duplicates Z: 6 2.134 1.509 0.132 0.387 0.600 0.600 CA 1.049 Z: 15 16.491 1.832 0.682 0.634 0.929 0.857 CA 1.359 21 residues pruned to eliminate duplicates Z: 12 17.854 1.740 0.751 0.843 1.000 0.909 N 1.315 11 residues pruned to eliminate duplicates Z: 6 2.375 1.131 1.029 0.413 1.000 0.400 N 0.507 Z: 7 4.163 1.569 0.565 0.544 0.667 0.500 CB 0.994 Z: 10 11.936 1.834 0.503 0.755 1.000 0.444 CB 1.150 17 residues pruned to eliminate duplicates Z: 14 8.844 1.719 0.557 0.650 0.769 0.538 CB 1.036 14 residues pruned to eliminate duplicates Z: 14 10.580 1.689 0.542 0.636 0.923 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 21 21.064 1.780 0.685 0.837 0.950 0.700 CB 1.237 27 residues pruned to eliminate duplicates Z: 20 17.925 1.765 0.524 0.861 1.000 0.737 CA 1.123 20 residues pruned to eliminate duplicates Z: 15 15.276 1.763 0.611 0.816 0.929 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 10.857 1.724 0.581 0.568 0.923 0.462 CB 1.121 14 residues pruned to eliminate duplicates Z: 29 14.330 1.590 0.581 0.517 0.929 0.607 CB 1.141 29 residues pruned to eliminate duplicates Z: 14 7.514 1.602 0.404 0.601 0.846 0.308 CB 0.995 14 residues pruned to eliminate duplicates Z: 22 16.770 1.710 0.746 0.792 0.905 0.667 CB 1.048 22 residues pruned to eliminate duplicates Z: 11 10.599 1.654 0.980 0.784 0.900 0.800 CA 0.885 10 residues pruned to eliminate duplicates Z: 20 12.980 1.725 0.424 0.870 0.895 0.789 CA 0.989 20 residues pruned to eliminate duplicates Z: 13 10.798 1.688 0.847 0.585 0.833 0.667 CA 1.106 13 residues pruned to eliminate duplicates Z: 9 12.718 1.818 0.767 0.893 1.000 0.750 CA 1.005 9 residues pruned to eliminate duplicates Z: 13 8.545 1.682 0.611 0.532 0.750 0.500 CA 1.176 13 residues pruned to eliminate duplicates Z: 20 13.872 1.769 0.608 0.611 0.842 0.474 CA 1.196 20 residues pruned to eliminate duplicates Z: 7 6.347 1.745 0.584 0.683 0.833 0.667 CA 0.950 7 residues pruned to eliminate duplicates Z: 8 10.254 1.606 0.862 0.817 1.000 0.714 CA 0.984 8 residues pruned to eliminate duplicates Z: 7 12.444 1.848 1.107 0.855 1.000 0.833 CA 0.963 8 residues pruned to eliminate duplicates Z: 6 3.457 1.524 0.569 0.291 0.800 0.600 CA 1.022 Z: 14 10.916 1.767 0.302 0.807 0.769 0.538 CB 1.309 14 residues pruned to eliminate duplicates Z: 51 27.856 1.782 0.573 0.571 0.960 0.680 CB 1.367 53 residues pruned to eliminate duplicates Z: 10 12.147 1.843 0.398 0.833 0.889 0.333 CB 1.326 10 residues pruned to eliminate duplicates Z: 57 23.393 1.748 0.538 0.548 0.893 0.571 CB 1.243 57 residues pruned to eliminate duplicates Z: 43 20.565 1.783 0.455 0.533 0.929 0.690 CB 1.275 43 residues pruned to eliminate duplicates Z: 38 22.727 1.807 0.453 0.617 0.973 0.757 CB 1.310 38 residues pruned to eliminate duplicates Z: 43 19.978 1.742 0.510 0.567 0.857 0.643 CB 1.281 43 residues pruned to eliminate duplicates Z: 39 23.949 1.789 0.567 0.590 0.947 0.711 CB 1.342 39 residues pruned to eliminate duplicates Z: 31 23.267 1.871 0.482 0.587 0.967 0.567 CB 1.458 31 residues pruned to eliminate duplicates Z: 32 21.051 1.821 0.447 0.619 0.968 0.710 CB 1.324 32 residues pruned to eliminate duplicates Z: 31 24.570 1.855 0.614 0.624 1.000 0.700 CB 1.333 31 residues pruned to eliminate duplicates Z: 39 20.049 1.780 0.523 0.523 0.947 0.553 CB 1.238 39 residues pruned to eliminate duplicates Z: 39 22.970 1.815 0.662 0.566 0.921 0.632 CB 1.258 39 residues pruned to eliminate duplicates Z: 35 20.118 1.776 0.557 0.553 0.882 0.588 CB 1.342 35 residues pruned to eliminate duplicates Z: 21 18.048 1.789 0.520 0.492 1.000 0.650 CB 1.496 21 residues pruned to eliminate duplicates Z: 43 21.736 1.775 0.635 0.474 0.905 0.524 CB 1.311 44 residues pruned to eliminate duplicates Z: 6 2.565 1.256 0.762 0.288 0.800 0.600 CA 0.822 6 residues pruned to eliminate duplicates Z: 36 16.734 1.736 0.520 0.436 0.943 0.600 CB 1.214 36 residues pruned to eliminate duplicates Z: 30 20.105 1.804 0.667 0.439 0.966 0.552 CA 1.369 30 residues pruned to eliminate duplicates Z: 22 15.870 1.743 0.652 0.432 0.952 0.571 CB 1.355 22 residues pruned to eliminate duplicates Z: 21 16.115 1.807 0.577 0.387 0.950 0.500 CB 1.501 21 residues pruned to eliminate duplicates Z: 21 15.236 1.752 0.663 0.424 0.950 0.650 CB 1.332 21 residues pruned to eliminate duplicates Z: 20 18.003 1.803 0.576 0.505 1.000 0.632 CA 1.446 20 residues pruned to eliminate duplicates Z: 39 20.561 1.798 0.652 0.537 0.868 0.632 CB 1.247 39 residues pruned to eliminate duplicates Z: 20 16.242 1.771 0.688 0.465 0.895 0.737 CA 1.443 20 residues pruned to eliminate duplicates Z: 21 18.533 1.799 0.689 0.510 0.900 0.700 CB 1.500 21 residues pruned to eliminate duplicates Z: 33 17.285 1.715 0.597 0.425 0.906 0.562 CA 1.331 33 residues pruned to eliminate duplicates Z: 20 17.043 1.805 0.749 0.454 0.947 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 32 18.194 1.728 0.657 0.489 0.839 0.677 CA 1.376 32 residues pruned to eliminate duplicates Z: 26 18.205 1.755 0.821 0.591 0.880 0.640 CB 1.187 26 residues pruned to eliminate duplicates Z: 12 16.569 1.932 0.768 0.748 0.909 0.545 CA 1.289 21 residues pruned to eliminate duplicates Z: 22 11.357 1.678 0.906 0.476 0.714 0.286 CB 1.112 22 residues pruned to eliminate duplicates Z: 14 16.339 1.872 1.038 0.599 0.846 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 15 14.769 1.879 0.604 0.669 1.000 0.714 CA 1.120 15 residues pruned to eliminate duplicates Z: 17 17.112 1.719 0.826 0.587 0.938 0.625 CA 1.337 17 residues pruned to eliminate duplicates Z: 13 12.360 1.837 0.695 0.690 0.833 0.417 CB 1.155 13 residues pruned to eliminate duplicates Z: 18 13.598 1.743 0.891 0.628 0.706 0.588 CB 1.256 18 residues pruned to eliminate duplicates Z: 17 16.189 1.768 0.687 0.738 0.875 0.562 CB 1.253 17 residues pruned to eliminate duplicates Z: 23 16.928 1.779 0.582 0.677 0.909 0.500 CB 1.198 23 residues pruned to eliminate duplicates Z: 23 16.106 1.768 0.448 0.732 0.955 0.545 CB 1.141 23 residues pruned to eliminate duplicates Z: 23 16.353 1.762 0.844 0.661 0.773 0.455 CB 1.196 23 residues pruned to eliminate duplicates Z: 7 12.159 1.801 0.735 0.677 1.000 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 21 7.315 1.690 0.320 0.569 0.900 0.400 CB 0.762 21 residues pruned to eliminate duplicates Z: 14 9.230 1.650 0.442 0.622 0.846 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 21 9.232 1.706 0.529 0.524 0.800 0.500 CB 0.966 21 residues pruned to eliminate duplicates Z: 7 11.242 1.687 0.633 0.827 0.833 0.667 N 1.506 7 residues pruned to eliminate duplicates Z: 14 9.977 1.746 0.415 0.598 0.769 0.462 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 12.977 1.793 0.498 0.773 0.889 0.556 CB 1.423 10 residues pruned to eliminate duplicates Z: 14 11.795 1.719 0.551 0.656 0.846 0.462 CB 1.255 20 residues pruned to eliminate duplicates Z: 10 7.680 1.604 0.011 0.894 1.000 0.889 CB 1.133 10 residues pruned to eliminate duplicates Z: 15 8.616 1.731 0.392 0.385 0.786 0.286 CB 1.375 15 residues pruned to eliminate duplicates Z: 12 5.661 1.671 0.334 0.332 0.818 0.545 CB 1.125 12 residues pruned to eliminate duplicates Z: 13 7.413 1.735 0.161 0.640 0.750 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 20 13.411 1.715 0.623 0.501 0.947 0.684 CB 1.166 21 residues pruned to eliminate duplicates Z: 6 3.043 1.624 0.124 0.449 0.800 0.400 CB 0.982 6 residues pruned to eliminate duplicates Z: 17 13.464 1.760 0.617 0.464 0.938 0.688 CA 1.309 17 residues pruned to eliminate duplicates Z: 11 8.064 1.689 0.511 0.458 0.900 0.800 CA 1.159 11 residues pruned to eliminate duplicates Z: 11 11.452 1.844 0.521 0.519 0.800 0.700 N 1.584 13 residues pruned to eliminate duplicates Z: 6 4.388 1.278 0.868 0.378 1.000 0.400 CA 0.936 6 residues pruned to eliminate duplicates Z: 12 13.658 1.793 0.635 0.613 0.909 0.909 CA 1.389 12 residues pruned to eliminate duplicates Z: 19 15.313 1.737 0.752 0.487 0.944 0.611 CA 1.272 18 residues pruned to eliminate duplicates Z: 15 15.802 1.676 0.505 0.925 1.000 0.857 CB 1.175 15 residues pruned to eliminate duplicates Z: 22 17.965 1.740 0.634 0.700 0.952 0.810 CB 1.207 22 residues pruned to eliminate duplicates Z: 22 17.162 1.726 0.470 0.754 0.952 0.667 CB 1.236 22 residues pruned to eliminate duplicates Z: 67 24.319 1.700 0.557 0.564 0.939 0.606 CB 1.131 59 residues pruned to eliminate duplicates Z: 13 13.722 1.730 0.704 0.806 0.917 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 13.978 1.736 0.785 0.812 0.917 0.667 CB 1.083 13 residues pruned to eliminate duplicates Z: 14 14.252 1.675 0.630 0.821 0.923 0.462 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 12.144 1.680 0.526 0.755 0.857 0.571 CB 1.177 15 residues pruned to eliminate duplicates Z: 27 18.934 1.731 0.499 0.784 0.962 0.654 CA 1.159 27 residues pruned to eliminate duplicates Z: 24 19.621 1.787 0.731 0.752 0.913 0.696 CB 1.157 24 residues pruned to eliminate duplicates Z: 47 20.943 1.700 0.687 0.542 0.891 0.674 CB 1.160 48 residues pruned to eliminate duplicates Z: 10 12.107 1.662 0.532 0.905 1.000 1.000 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 7.906 1.583 0.353 0.853 0.889 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 9 3.557 1.619 -0.048 0.805 1.000 0.750 CB 0.625 9 residues pruned to eliminate duplicates Z: 20 9.680 1.604 0.254 0.627 0.895 0.579 CB 1.094 17 residues pruned to eliminate duplicates Z: 11 9.116 1.617 0.239 0.895 1.000 0.900 CB 1.031 12 residues pruned to eliminate duplicates Z: 11 7.993 1.564 0.283 0.866 0.900 0.800 CB 1.024 11 residues pruned to eliminate duplicates Z: 10 8.994 1.597 0.329 0.872 1.000 0.667 CB 1.029 10 residues pruned to eliminate duplicates Z: 8 6.571 1.570 0.378 0.662 0.857 0.857 N 1.152 8 residues pruned to eliminate duplicates Z: 11 7.562 1.551 0.059 0.797 1.000 0.600 N 1.123 11 residues pruned to eliminate duplicates 8 1.742 1.437 0.360 0.245 0.571 0.000 N 0.791 ? Z: 33 19.456 1.886 0.584 0.503 0.906 0.688 CB 1.266 33 residues pruned to eliminate duplicates Z: 34 17.069 1.847 0.532 0.490 0.818 0.545 CB 1.296 34 residues pruned to eliminate duplicates Z: 13 13.663 1.869 0.816 0.766 0.833 0.833 CB 1.102 13 residues pruned to eliminate duplicates Z: 12 13.759 1.880 0.435 0.668 1.000 0.909 CB 1.316 12 residues pruned to eliminate duplicates Z: 13 14.543 1.877 0.759 0.609 0.917 0.833 CB 1.251 13 residues pruned to eliminate duplicates Z: 16 15.509 1.822 0.795 0.621 0.867 0.667 CB 1.260 16 residues pruned to eliminate duplicates Z: 15 14.755 1.722 0.821 0.605 0.929 0.714 CB 1.226 15 residues pruned to eliminate duplicates Z: 9 5.674 1.548 0.774 0.399 0.875 0.625 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 6.453 1.441 0.535 0.656 1.000 0.875 CB 0.892 9 residues pruned to eliminate duplicates Z: 6 6.937 1.695 0.645 0.842 0.800 0.800 CB 1.037 6 residues pruned to eliminate duplicates Z: 12 10.402 1.720 0.667 0.659 0.909 0.636 CB 1.038 12 residues pruned to eliminate duplicates Z: 13 10.740 1.634 0.735 0.724 1.000 0.667 CB 0.893 13 residues pruned to eliminate duplicates Z: 11 13.847 1.663 0.930 0.822 1.000 0.900 CB 1.032 11 residues pruned to eliminate duplicates Z: 39 23.960 1.801 0.582 0.612 0.974 0.711 CB 1.260 39 residues pruned to eliminate duplicates Z: 38 22.645 1.772 0.587 0.594 0.946 0.649 CB 1.279 38 residues pruned to eliminate duplicates Z: 38 20.319 1.773 0.418 0.590 0.892 0.649 CB 1.367 38 residues pruned to eliminate duplicates Z: 37 24.803 1.811 0.622 0.616 0.972 0.667 CB 1.297 37 residues pruned to eliminate duplicates Z: 9 7.907 1.787 0.460 0.329 1.000 0.500 N 1.292 6 residues pruned to eliminate duplicates Z: 6 3.689 1.602 0.671 0.261 0.800 0.400 N 1.013 6 residues pruned to eliminate duplicates Z: 9 5.626 1.691 0.432 0.221 0.875 0.375 N 1.303 9 residues pruned to eliminate duplicates Z: 10 6.515 1.703 0.728 0.135 0.889 0.556 N 1.308 10 residues pruned to eliminate duplicates Z: 11 8.024 1.664 0.688 0.368 0.900 0.400 N 1.157 15 residues pruned to eliminate duplicates Z: 7 2.347 1.311 0.782 0.208 0.667 0.500 N 0.868 3 residues pruned to eliminate duplicates Z: 6 6.210 1.436 0.884 0.374 1.000 0.800 CA 1.173 6 residues pruned to eliminate duplicates Z: 17 12.469 1.756 0.658 0.476 0.938 0.750 CA 1.169 20 residues pruned to eliminate duplicates Z: 7 2.715 1.179 0.886 0.518 1.000 0.667 CB 0.490 Z: 14 15.093 1.610 0.910 0.870 0.846 0.615 N 1.174 14 residues pruned to eliminate duplicates Z: 15 13.886 1.741 0.852 0.614 0.786 0.643 N 1.315 15 residues pruned to eliminate duplicates Z: 22 15.569 1.754 0.578 0.622 0.810 0.619 CB 1.351 22 residues pruned to eliminate duplicates Z: 13 13.874 1.766 0.752 0.654 0.917 0.667 CA 1.224 13 residues pruned to eliminate duplicates Z: 23 23.131 1.807 0.833 0.671 0.909 0.591 N 1.398 24 residues pruned to eliminate duplicates Z: 15 16.304 1.607 0.817 0.863 0.857 0.786 CA 1.278 15 residues pruned to eliminate duplicates Z: 13 19.202 1.770 0.876 0.794 1.000 0.917 N 1.290 13 residues pruned to eliminate duplicates Z: 23 18.946 1.807 0.629 0.624 0.864 0.636 CB 1.414 23 residues pruned to eliminate duplicates Z: 19 15.018 1.693 0.576 0.644 0.944 0.667 N 1.228 19 residues pruned to eliminate duplicates Z: 14 14.079 1.737 0.472 0.713 0.923 0.769 N 1.363 14 residues pruned to eliminate duplicates Z: 14 14.759 1.771 0.500 0.731 0.923 0.692 N 1.357 14 residues pruned to eliminate duplicates Z: 39 17.378 1.700 0.555 0.533 0.842 0.579 CB 1.226 39 residues pruned to eliminate duplicates Z: 23 20.726 1.712 0.636 0.780 0.955 0.591 CB 1.291 23 residues pruned to eliminate duplicates Z: 19 15.342 1.714 0.684 0.575 0.889 0.444 CA 1.311 19 residues pruned to eliminate duplicates Z: 6 3.696 1.490 0.356 0.421 0.800 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 19 14.252 1.804 0.690 0.642 0.778 0.500 CB 1.241 18 residues pruned to eliminate duplicates Z: 14 8.777 1.694 0.275 0.557 0.846 0.538 N 1.260 14 residues pruned to eliminate duplicates Z: 11 9.322 1.787 0.384 0.556 0.800 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 8 13.168 1.839 0.584 0.717 1.000 0.571 CB 1.403 7 residues pruned to eliminate duplicates Z: 8 6.408 1.833 0.294 0.722 0.714 0.571 CA 1.170 8 residues pruned to eliminate duplicates Z: 12 10.910 1.771 0.558 0.531 0.818 0.636 CB 1.414 12 residues pruned to eliminate duplicates Z: 14 7.982 1.653 0.545 0.482 0.846 0.615 CB 1.044 14 residues pruned to eliminate duplicates Z: 24 13.786 1.683 0.752 0.519 0.783 0.478 CB 1.222 24 residues pruned to eliminate duplicates Z: 14 7.611 1.579 0.542 0.559 0.846 0.538 CB 0.967 14 residues pruned to eliminate duplicates Z: 11 5.548 1.616 0.759 0.655 0.700 0.400 CB 0.763 11 residues pruned to eliminate duplicates Z: 23 10.549 1.586 0.761 0.495 0.909 0.545 CB 0.890 11 residues pruned to eliminate duplicates Z: 13 12.962 1.746 0.619 0.880 0.917 0.750 CB 1.046 13 residues pruned to eliminate duplicates Z: 19 12.040 1.642 0.485 0.647 0.944 0.722 CB 1.074 19 residues pruned to eliminate duplicates Z: 22 12.607 1.658 0.654 0.577 0.905 0.714 CB 1.029 22 residues pruned to eliminate duplicates Z: 14 11.516 1.726 0.614 0.546 0.769 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 21 13.276 1.655 0.714 0.594 0.950 0.750 CB 1.006 21 residues pruned to eliminate duplicates Z: 14 12.209 1.607 0.640 0.823 0.923 0.615 CB 1.052 14 residues pruned to eliminate duplicates Z: 19 12.220 1.651 0.694 0.654 0.889 0.556 CB 1.004 19 residues pruned to eliminate duplicates Z: 14 7.313 1.657 0.394 0.587 0.769 0.308 CB 1.050 14 residues pruned to eliminate duplicates Z: 14 9.813 1.676 0.860 0.480 0.846 0.231 CB 1.052 14 residues pruned to eliminate duplicates Z: 26 9.266 1.739 0.422 0.326 0.840 0.440 CB 1.080 26 residues pruned to eliminate duplicates Z: 28 11.558 1.746 0.447 0.371 0.852 0.481 CB 1.186 28 residues pruned to eliminate duplicates Z: 21 9.906 1.781 0.287 0.454 0.800 0.600 CB 1.266 21 residues pruned to eliminate duplicates Z: 13 6.393 1.575 0.325 0.366 0.917 0.500 CA 1.115 13 residues pruned to eliminate duplicates Z: 11 8.220 1.662 0.747 0.489 1.000 0.600 CB 0.905 11 residues pruned to eliminate duplicates Z: 37 14.869 1.836 0.375 0.467 0.889 0.694 CB 1.143 37 residues pruned to eliminate duplicates Z: 33 15.591 1.896 0.344 0.464 0.906 0.531 CB 1.238 33 residues pruned to eliminate duplicates Z: 19 13.180 1.885 0.376 0.568 0.833 0.611 CB 1.347 19 residues pruned to eliminate duplicates Z: 24 15.832 1.889 0.296 0.459 1.000 0.739 CB 1.406 26 residues pruned to eliminate duplicates 6 1.261 1.456 0.394 0.406 0.600 0.400 CA 0.511 ? Z: 8 6.636 1.455 1.233 0.398 0.857 0.714 N 1.004 Z: 7 4.171 1.478 0.286 0.320 1.000 0.667 CA 1.093 7 residues pruned to eliminate duplicates Z: 14 10.480 1.810 0.514 0.382 0.846 0.692 CA 1.421 14 residues pruned to eliminate duplicates Z: 24 16.468 1.809 0.452 0.546 0.957 0.739 CB 1.306 24 residues pruned to eliminate duplicates Z: 11 6.273 1.607 0.320 0.334 1.000 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 13 8.148 1.608 0.383 0.531 1.000 0.583 CA 1.025 13 residues pruned to eliminate duplicates Z: 13 6.531 1.551 0.431 0.451 0.917 0.417 CB 0.974 13 residues pruned to eliminate duplicates Z: 19 7.719 1.566 0.289 0.448 0.944 0.611 CB 1.007 19 residues pruned to eliminate duplicates Z: 7 2.820 1.449 0.321 0.249 0.833 0.000 CB 0.964 9 residues pruned to eliminate duplicates Z: 7 4.106 1.678 0.086 0.528 1.000 0.500 CB 0.895 7 residues pruned to eliminate duplicates Z: 10 6.058 1.660 0.203 0.336 1.000 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 14 5.262 1.428 0.374 0.326 0.846 0.385 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 4.726 1.678 0.406 0.392 0.833 0.667 CA 1.100 7 residues pruned to eliminate duplicates Z: 7 5.920 1.513 0.288 0.670 1.000 0.500 N 1.061 Z: 7 6.141 1.564 0.683 0.670 1.000 0.833 CA 0.814 14 residues pruned to eliminate duplicates Z: 12 5.994 1.550 0.453 0.246 0.909 0.455 N 1.183 12 residues pruned to eliminate duplicates Z: 32 12.206 1.535 0.440 0.368 1.000 0.548 CB 1.142 53 residues pruned to eliminate duplicates Z: 6 2.078 1.081 0.371 0.281 1.000 0.400 C 0.803 6 residues pruned to eliminate duplicates Z: 22 12.877 1.752 0.488 0.444 0.952 0.667 CB 1.199 22 residues pruned to eliminate duplicates Z: 21 12.218 1.668 0.376 0.487 1.000 0.650 CB 1.206 21 residues pruned to eliminate duplicates Z: 6 6.167 1.783 0.252 0.519 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 19 11.747 1.694 0.469 0.481 0.944 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 10 4.849 1.726 0.439 0.330 0.556 0.444 N 1.411 10 residues pruned to eliminate duplicates Z: 12 4.899 1.569 0.428 0.360 0.727 0.364 CB 1.055 12 residues pruned to eliminate duplicates Z: 11 5.396 1.719 0.322 0.347 0.700 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 14 8.204 1.632 0.372 0.340 1.000 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 10 11.032 1.836 0.527 0.484 1.000 0.667 CA 1.333 10 residues pruned to eliminate duplicates Z: 25 12.386 1.636 0.427 0.451 0.917 0.583 CA 1.242 25 residues pruned to eliminate duplicates Z: 13 10.562 1.734 0.681 0.456 0.917 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 11 9.394 1.787 0.557 0.419 0.900 0.700 CA 1.292 11 residues pruned to eliminate duplicates Z: 22 14.296 1.633 1.073 0.492 0.762 0.286 N 1.219 22 residues pruned to eliminate duplicates Z: 21 8.249 1.664 0.600 0.382 0.750 0.350 CB 1.047 21 residues pruned to eliminate duplicates Z: 20 11.901 1.703 0.621 0.473 0.842 0.526 CB 1.207 20 residues pruned to eliminate duplicates Z: 28 14.414 1.704 0.374 0.506 0.926 0.556 CB 1.272 28 residues pruned to eliminate duplicates Z: 34 19.690 1.705 0.580 0.674 0.939 0.606 N 1.154 34 residues pruned to eliminate duplicates Z: 19 11.136 1.660 0.457 0.520 0.944 0.444 N 1.127 19 residues pruned to eliminate duplicates Z: 27 16.032 1.725 0.498 0.518 0.885 0.500 CA 1.351 29 residues pruned to eliminate duplicates Z: 7 5.675 1.568 0.688 0.670 0.833 0.333 N 0.898 7 residues pruned to eliminate duplicates Z: 23 18.056 1.787 0.598 0.557 0.955 0.727 CB 1.336 23 residues pruned to eliminate duplicates Z: 18 12.476 1.709 0.528 0.559 0.882 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 16 14.379 1.773 0.444 0.619 1.000 0.667 N 1.296 16 residues pruned to eliminate duplicates Z: 8 13.439 1.809 0.747 0.817 1.000 0.857 N 1.221 8 residues pruned to eliminate duplicates Z: 22 19.179 1.782 0.539 0.633 1.000 0.571 CA 1.347 22 residues pruned to eliminate duplicates Z: 32 15.278 1.659 0.606 0.454 0.871 0.581 CB 1.239 30 residues pruned to eliminate duplicates Z: 6 4.089 1.466 0.279 0.450 1.000 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 17 10.932 1.777 0.322 0.467 0.938 0.500 CB 1.283 17 residues pruned to eliminate duplicates Z: 16 14.378 1.811 0.485 0.567 0.933 0.667 CA 1.386 16 residues pruned to eliminate duplicates Z: 8 4.988 1.772 0.134 0.453 0.857 0.714 CA 1.150 8 residues pruned to eliminate duplicates Z: 26 16.124 1.763 0.458 0.534 0.920 0.640 CB 1.319 26 residues pruned to eliminate duplicates Z: 10 6.644 1.624 0.832 0.581 0.778 0.667 CA 0.885 9 residues pruned to eliminate duplicates Z: 6 2.295 1.429 0.504 0.362 1.000 0.400 N 0.554 6 residues pruned to eliminate duplicates Z: 17 9.359 1.611 0.633 0.435 0.812 0.625 N 1.171 11 residues pruned to eliminate duplicates Z: 6 5.870 1.487 0.352 0.683 1.000 0.800 N 1.104 6 residues pruned to eliminate duplicates Z: 7 3.412 1.356 0.351 0.331 0.833 0.500 N 1.098 7 residues pruned to eliminate duplicates Z: 6 4.257 1.528 0.213 0.348 1.000 0.600 N 1.211 6 residues pruned to eliminate duplicates Z: 10 11.003 1.720 0.693 0.555 1.000 0.556 CB 1.195 9 residues pruned to eliminate duplicates Z: 6 2.342 1.432 0.669 0.391 0.800 0.400 CA 0.615 6 residues pruned to eliminate duplicates Z: 12 13.122 1.816 0.400 0.603 1.000 0.545 CA 1.411 12 residues pruned to eliminate duplicates Z: 13 13.029 1.743 0.708 0.750 0.917 0.750 CA 1.103 13 residues pruned to eliminate duplicates Z: 14 14.008 1.657 0.733 0.753 0.923 0.769 CA 1.169 14 residues pruned to eliminate duplicates Z: 12 16.440 1.801 0.581 0.852 1.000 0.909 CA 1.287 12 residues pruned to eliminate duplicates Z: 13 10.891 1.717 0.541 0.720 0.833 0.667 CA 1.169 13 residues pruned to eliminate duplicates Z: 10 8.655 1.435 0.908 0.837 1.000 0.444 CB 0.788 27 residues pruned to eliminate duplicates Z: 18 11.512 1.521 0.514 0.865 0.941 0.588 CB 0.944 18 residues pruned to eliminate duplicates Z: 23 11.463 1.552 0.504 0.669 0.864 0.545 CB 1.037 23 residues pruned to eliminate duplicates Z: 24 10.301 1.554 0.450 0.574 0.870 0.435 CB 1.021 24 residues pruned to eliminate duplicates Z: 21 12.656 1.640 0.450 0.779 0.950 0.700 CB 0.979 21 residues pruned to eliminate duplicates Z: 14 7.470 1.575 0.685 0.589 0.769 0.462 CB 0.932 12 residues pruned to eliminate duplicates Z: 11 9.165 1.428 0.261 0.891 1.000 0.800 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 7.576 1.466 0.151 0.883 1.000 0.778 CB 1.082 11 residues pruned to eliminate duplicates Z: 10 9.184 1.516 0.400 0.874 1.000 0.556 CB 1.050 10 residues pruned to eliminate duplicates Z: 10 8.419 1.410 0.678 0.716 1.000 0.667 CB 0.976 10 residues pruned to eliminate duplicates Z: 9 8.602 1.451 0.441 0.889 1.000 0.875 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 8.315 1.509 0.195 0.881 1.000 0.778 CB 1.113 10 residues pruned to eliminate duplicates Z: 8 6.374 1.538 0.253 0.819 0.857 0.857 CB 1.106 8 residues pruned to eliminate duplicates Z: 11 5.775 1.524 0.430 0.506 0.800 0.700 CB 1.041 11 residues pruned to eliminate duplicates Z: 10 5.861 1.551 0.481 0.619 0.778 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 10 6.952 1.581 0.358 0.585 1.000 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 6 3.237 1.618 0.030 0.486 0.800 0.800 O 1.101 6 residues pruned to eliminate duplicates Z: 6 3.957 1.681 0.053 0.284 1.000 0.600 CA 1.276 6 residues pruned to eliminate duplicates Z: 16 12.110 1.685 0.723 0.771 0.933 0.933 CB 0.908 20 residues pruned to eliminate duplicates Z: 14 15.648 1.742 0.646 0.883 1.000 0.769 CB 1.094 14 residues pruned to eliminate duplicates Z: 20 12.386 1.659 0.695 0.707 0.947 0.737 CB 0.884 20 residues pruned to eliminate duplicates Z: 35 13.640 1.705 0.599 0.582 0.912 0.647 CB 0.870 35 residues pruned to eliminate duplicates Z: 31 16.131 1.742 0.523 0.614 0.967 0.767 CB 1.031 28 residues pruned to eliminate duplicates Z: 14 14.460 1.773 0.560 0.889 1.000 0.923 CB 1.044 14 residues pruned to eliminate duplicates Z: 33 17.681 1.705 0.636 0.628 0.906 0.594 CB 1.096 33 residues pruned to eliminate duplicates Z: 19 9.714 1.648 0.434 0.680 0.778 0.667 CB 1.055 19 residues pruned to eliminate duplicates Z: 12 8.403 1.735 0.478 0.724 0.909 0.818 CB 0.887 12 residues pruned to eliminate duplicates Z: 18 10.423 1.637 0.411 0.712 1.000 0.765 CB 0.903 18 residues pruned to eliminate duplicates Z: 13 8.659 1.656 0.580 0.649 0.917 0.833 CB 0.907 13 residues pruned to eliminate duplicates Z: 15 9.161 1.700 0.503 0.790 1.000 0.500 CB 0.742 15 residues pruned to eliminate duplicates Z: 16 11.741 1.668 0.682 0.766 0.933 0.600 CB 0.914 16 residues pruned to eliminate duplicates Z: 30 15.122 1.684 0.537 0.634 0.897 0.690 CB 1.067 30 residues pruned to eliminate duplicates Z: 9 6.576 1.797 0.269 0.452 1.000 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 13 9.713 1.705 0.465 0.621 1.000 0.917 CB 1.002 9 residues pruned to eliminate duplicates Z: 8 8.006 1.656 0.178 0.739 1.000 0.857 N 1.251 8 residues pruned to eliminate duplicates Z: 35 19.600 1.709 0.560 0.578 0.971 0.618 CB 1.205 40 residues pruned to eliminate duplicates Z: 13 14.862 1.794 0.467 0.877 1.000 0.833 CA 1.184 13 residues pruned to eliminate duplicates Z: 17 16.560 1.750 0.666 0.707 0.938 0.688 CB 1.255 17 residues pruned to eliminate duplicates Z: 23 19.320 1.787 0.638 0.649 1.000 0.591 CB 1.225 23 residues pruned to eliminate duplicates Z: 27 18.258 1.754 0.648 0.586 1.000 0.654 CB 1.141 27 residues pruned to eliminate duplicates Z: 22 17.289 1.781 0.520 0.672 0.952 0.762 CB 1.248 22 residues pruned to eliminate duplicates Z: 14 17.127 1.824 0.663 0.819 1.000 0.923 CB 1.187 14 residues pruned to eliminate duplicates Z: 29 14.263 1.610 0.742 0.520 0.857 0.571 CB 1.099 29 residues pruned to eliminate duplicates Z: 17 21.903 1.776 0.839 0.795 1.000 0.812 CB 1.295 17 residues pruned to eliminate duplicates Z: 23 19.234 1.769 0.724 0.635 1.000 0.727 CB 1.185 23 residues pruned to eliminate duplicates Z: 20 11.232 1.686 0.673 0.468 0.947 0.474 CB 0.996 20 residues pruned to eliminate duplicates Z: 11 11.320 1.737 0.837 0.715 1.000 0.800 CB 0.923 11 residues pruned to eliminate duplicates Z: 22 19.001 1.744 0.756 0.625 0.952 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 25 14.086 1.672 0.576 0.589 0.875 0.708 CB 1.145 25 residues pruned to eliminate duplicates Z: 26 15.744 1.692 0.635 0.670 0.920 0.640 CB 1.057 26 residues pruned to eliminate duplicates Z: 8 7.136 1.540 0.480 0.707 1.000 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 6 2.012 1.612 -0.257 0.436 1.000 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 2.996 1.557 -0.026 0.484 1.000 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 9 2.438 1.484 0.138 0.597 0.750 0.375 CB 0.620 9 residues pruned to eliminate duplicates Z: 16 12.214 1.702 0.557 0.449 0.933 0.667 CA 1.344 16 residues pruned to eliminate duplicates Z: 31 21.765 1.716 0.807 0.686 0.933 0.533 CB 1.158 31 residues pruned to eliminate duplicates Z: 14 15.531 1.771 0.675 0.595 1.000 0.846 CA 1.326 18 residues pruned to eliminate duplicates Z: 15 12.949 1.685 0.502 0.752 1.000 0.714 CA 1.092 15 residues pruned to eliminate duplicates Z: 13 10.191 1.708 0.602 0.545 0.833 0.417 CA 1.235 13 residues pruned to eliminate duplicates Z: 11 10.691 1.757 0.519 0.704 1.000 0.500 CA 1.052 11 residues pruned to eliminate duplicates Z: 13 6.694 1.673 0.496 0.333 0.833 0.583 CB 1.112 12 residues pruned to eliminate duplicates Z: 16 11.884 1.629 0.504 0.806 1.000 0.533 CA 0.959 18 residues pruned to eliminate duplicates Z: 15 13.371 1.696 0.682 0.827 0.929 0.571 CA 1.016 15 residues pruned to eliminate duplicates Z: 13 12.687 1.771 0.783 0.620 0.917 0.750 CA 1.129 13 residues pruned to eliminate duplicates Z: 12 15.447 1.791 0.925 0.711 0.909 0.818 CA 1.227 12 residues pruned to eliminate duplicates Z: 12 13.678 1.753 0.846 0.789 0.909 0.636 CA 1.088 12 residues pruned to eliminate duplicates Z: 11 15.752 1.852 0.816 0.733 0.900 0.900 CA 1.335 11 residues pruned to eliminate duplicates Z: 11 16.754 1.878 0.996 0.769 1.000 1.000 CA 1.114 670 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 17 D: 6 E: 22 F: 34 G: 33 H: 55 I: 18 J: 104 K: 23 L: 20 M: 9 N: 47 O: 33 P: 6 Q: 38 R: 9 S: 92 T: 8 U: 28 V: 51 CC for partial structure against native data = 33.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.380, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.535, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3939 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 818 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.829 1.662 0.330 0.755 1.000 0.455 CB 1.285 B: 13 17.900 1.928 0.724 0.811 0.917 0.833 CB 1.293 C: 10 7.216 1.623 0.323 0.645 0.889 0.778 CB 1.101 D: 11 11.506 1.688 0.386 0.850 0.900 0.600 CA 1.280 11 residues pruned to eliminate duplicates E: 17 10.195 1.644 0.748 0.517 0.688 0.562 N 1.269 F: 9 5.753 1.688 0.347 0.505 0.875 0.750 CA 1.017 G: 13 14.012 1.778 0.827 0.806 0.917 0.750 CB 1.040 H: 35 22.265 1.802 0.596 0.574 0.912 0.618 CB 1.355 12 residues pruned to eliminate duplicates I: 12 20.482 1.807 1.167 0.869 1.000 0.909 CA 1.152 J: 11 13.581 1.836 0.369 0.851 1.000 0.900 CA 1.266 K: 14 23.217 1.859 0.814 0.901 1.000 0.769 CB 1.363 10 residues pruned to eliminate duplicates L: 15 16.334 1.774 0.604 0.814 0.929 0.714 CB 1.257 14 residues pruned to eliminate duplicates M: 10 12.776 1.716 0.416 0.890 1.000 0.778 CA 1.260 N: 12 16.002 1.748 0.751 0.875 0.909 0.909 CB 1.261 O: 12 12.993 1.804 0.594 0.850 1.000 0.909 CB 1.009 12 residues pruned to eliminate duplicates P: 12 17.503 1.889 1.171 0.794 0.909 0.909 CB 1.093 13 residues pruned to eliminate duplicates Q: 8 8.226 1.503 0.512 0.770 1.000 0.857 O 1.078 R: 11 14.089 1.855 0.744 0.841 0.800 0.600 CA 1.284 11 residues pruned to eliminate duplicates S: 19 12.503 1.879 0.532 0.436 0.889 0.556 CB 1.231 19 residues pruned to eliminate duplicates T: 6 7.549 1.518 0.673 0.748 1.000 0.800 N 1.065 U: 15 13.859 1.763 0.926 0.596 0.786 0.786 CB 1.266 15 residues pruned to eliminate duplicates V: 10 8.392 1.707 0.450 0.544 0.889 0.667 CA 1.218 W: 6 5.974 1.815 0.187 0.829 0.800 0.800 CB 1.167 X: 9 6.270 1.574 0.608 0.706 0.875 0.750 CA 0.830 Y: 10 16.714 1.867 0.861 0.871 1.000 0.889 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 3.177 1.465 -0.057 0.361 0.857 0.714 N 1.178 Z: 39 22.987 1.763 0.509 0.657 0.895 0.763 CB 1.354 16 residues pruned to eliminate duplicates Z: 15 16.078 1.835 0.409 0.757 1.000 0.500 CA 1.322 16 residues pruned to eliminate duplicates Z: 15 10.693 1.633 0.543 0.808 0.929 0.286 CB 0.934 Z: 13 8.202 1.725 0.517 0.510 0.917 0.500 CB 0.978 10 residues pruned to eliminate duplicates Z: 24 10.382 1.768 0.271 0.484 0.913 0.609 CB 1.073 Z: 19 17.304 1.875 0.681 0.527 0.944 0.611 CB 1.334 20 residues pruned to eliminate duplicates 6 1.773 1.490 0.441 0.297 0.600 0.400 N 0.771 ? Z: 11 14.216 1.808 0.903 0.912 1.000 0.800 CB 0.926 12 residues pruned to eliminate duplicates Z: 14 12.200 1.633 0.595 0.836 0.846 0.769 N 1.149 Z: 14 15.864 1.697 0.709 0.905 1.000 0.692 CB 1.079 20 residues pruned to eliminate duplicates Z: 10 12.572 1.680 0.786 0.686 0.889 0.778 CA 1.325 Z: 14 13.087 1.718 0.506 0.847 1.000 0.846 CA 1.042 Z: 8 2.509 1.556 0.178 0.335 0.714 0.571 CB 0.868 Z: 36 14.597 1.776 0.203 0.507 0.914 0.571 CB 1.254 36 residues pruned to eliminate duplicates Z: 22 16.300 1.655 0.505 0.876 0.905 0.714 CB 1.147 6 residues pruned to eliminate duplicates Z: 16 11.685 1.743 0.541 0.441 0.933 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 39 25.106 1.741 0.598 0.769 0.921 0.658 CB 1.252 29 residues pruned to eliminate duplicates Z: 15 14.591 1.815 0.497 0.773 0.857 0.571 CA 1.316 15 residues pruned to eliminate duplicates Z: 7 8.147 1.570 0.745 0.821 1.000 1.000 CB 0.919 Z: 6 4.403 1.515 0.515 0.619 0.800 0.800 CB 0.959 Z: 15 19.618 1.786 0.701 0.840 0.929 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 39 19.394 1.814 0.332 0.552 0.947 0.632 CB 1.307 36 residues pruned to eliminate duplicates Z: 10 9.795 1.737 0.342 0.869 0.889 0.889 CB 1.151 11 residues pruned to eliminate duplicates Z: 37 20.491 1.703 0.564 0.604 0.889 0.611 CB 1.307 29 residues pruned to eliminate duplicates Z: 6 5.473 1.619 0.033 0.781 1.000 0.600 N 1.143 Z: 14 14.929 1.755 0.778 0.666 0.923 0.923 CB 1.233 Z: 13 13.657 1.771 0.673 0.683 0.917 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 17 15.291 1.713 0.448 0.792 1.000 0.562 CA 1.193 17 residues pruned to eliminate duplicates Z: 9 6.442 1.638 0.382 0.460 0.875 0.375 CB 1.198 Z: 14 19.706 1.847 0.708 0.877 1.000 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 11 16.212 1.673 0.887 0.867 0.900 0.600 CB 1.320 Z: 11 13.386 1.771 0.471 0.893 1.000 0.900 CB 1.166 Z: 20 15.416 1.793 0.388 0.860 0.895 0.789 CA 1.168 11 residues pruned to eliminate duplicates Z: 13 13.450 1.663 0.656 0.842 1.000 0.750 CA 1.050 13 residues pruned to eliminate duplicates Z: 8 8.866 1.714 0.328 0.875 1.000 0.714 N 1.070 8 residues pruned to eliminate duplicates Z: 15 13.551 1.602 0.918 0.819 1.000 0.571 CB 0.893 13 residues pruned to eliminate duplicates Z: 14 9.727 1.662 0.467 0.438 0.846 0.538 CB 1.394 Z: 11 13.331 1.840 0.647 0.723 0.900 0.900 CB 1.263 11 residues pruned to eliminate duplicates 6 1.139 1.175 0.697 0.322 0.600 0.400 CB 0.518 ? Z: 24 11.254 1.641 0.591 0.524 0.826 0.522 CB 1.062 24 residues pruned to eliminate duplicates Z: 9 4.664 1.600 0.328 0.349 0.875 0.500 CB 1.044 Z: 11 7.040 1.704 0.227 0.425 0.800 0.500 CA 1.440 Z: 13 13.828 1.747 0.558 0.701 0.917 0.917 CB 1.333 14 residues pruned to eliminate duplicates Z: 10 7.549 1.608 0.606 0.594 0.778 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 33 18.304 1.806 0.535 0.463 0.938 0.656 CB 1.292 33 residues pruned to eliminate duplicates Z: 8 10.522 1.905 0.577 0.747 0.857 0.857 CB 1.238 8 residues pruned to eliminate duplicates Z: 13 7.452 1.652 0.283 0.399 0.917 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 21 12.873 1.774 0.292 0.637 0.900 0.750 CB 1.227 21 residues pruned to eliminate duplicates Z: 12 11.795 1.774 0.509 0.644 1.000 0.818 CA 1.161 Z: 9 9.775 1.691 0.296 0.619 1.000 0.750 CA 1.408 Z: 10 7.729 1.574 0.666 0.423 0.889 0.556 CA 1.198 Z: 14 13.466 1.777 0.719 0.654 0.923 0.769 CA 1.148 Z: 13 11.869 1.611 0.446 0.762 1.000 0.583 CB 1.165 Z: 17 7.236 1.676 0.600 0.299 0.750 0.500 CB 1.126 Z: 16 10.817 1.573 0.399 0.757 0.933 0.733 CB 1.083 13 residues pruned to eliminate duplicates Z: 13 16.207 1.814 0.508 0.864 0.917 0.833 CB 1.368 14 residues pruned to eliminate duplicates Z: 8 3.414 1.297 0.298 0.673 0.714 0.571 CB 0.915 Z: 11 5.666 1.660 0.428 0.272 0.800 0.400 N 1.224 11 residues pruned to eliminate duplicates Z: 22 13.892 1.758 0.682 0.476 0.810 0.619 CB 1.298 27 residues pruned to eliminate duplicates Z: 6 2.331 1.580 0.431 0.510 0.800 0.600 CB 0.571 Z: 24 11.466 1.653 0.602 0.459 0.826 0.565 CB 1.140 24 residues pruned to eliminate duplicates Z: 14 11.783 1.736 0.393 0.534 1.000 0.769 CA 1.308 14 residues pruned to eliminate duplicates Z: 13 14.665 1.697 0.851 0.777 0.917 0.750 CA 1.152 13 residues pruned to eliminate duplicates Z: 15 10.598 1.680 0.377 0.634 0.929 0.714 CB 1.163 15 residues pruned to eliminate duplicates Z: 15 19.462 1.711 0.804 0.888 1.000 0.571 CA 1.214 15 residues pruned to eliminate duplicates Z: 12 12.493 1.895 0.593 0.631 0.818 0.818 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 4.694 1.586 0.501 0.463 0.857 0.714 CB 0.903 8 residues pruned to eliminate duplicates Z: 13 9.402 1.595 0.599 0.798 1.000 0.750 CB 0.820 Z: 18 13.232 1.798 0.594 0.427 0.941 0.647 CA 1.284 18 residues pruned to eliminate duplicates Z: 9 7.116 1.677 0.240 0.783 0.875 0.625 CA 1.077 8 residues pruned to eliminate duplicates Z: 14 14.289 1.615 0.662 0.791 0.923 0.615 CB 1.239 15 residues pruned to eliminate duplicates Z: 12 11.462 1.692 0.382 0.684 1.000 0.909 CB 1.248 Z: 16 14.967 1.809 0.592 0.547 1.000 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 14 19.017 1.728 0.989 0.876 0.923 0.692 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 14.868 1.740 0.435 0.811 1.000 0.700 CB 1.437 11 residues pruned to eliminate duplicates Z: 6 4.655 1.471 0.378 0.487 1.000 0.400 N 1.040 Z: 14 12.736 1.682 0.607 0.792 0.923 0.769 CA 1.096 16 residues pruned to eliminate duplicates Z: 9 10.820 1.763 0.690 0.404 1.000 0.625 O 1.420 9 residues pruned to eliminate duplicates Z: 7 4.435 1.359 0.470 0.697 0.833 0.333 CA 0.908 7 residues pruned to eliminate duplicates Z: 17 10.025 1.673 0.416 0.539 1.000 0.812 CB 1.019 9 residues pruned to eliminate duplicates Z: 21 18.447 1.793 0.632 0.476 1.000 0.650 CB 1.443 21 residues pruned to eliminate duplicates Z: 7 5.319 1.507 0.385 0.851 1.000 0.833 CB 0.770 Z: 12 19.184 1.795 1.112 0.823 0.909 0.818 CB 1.268 12 residues pruned to eliminate duplicates Z: 6 10.365 1.754 0.521 0.810 1.000 0.600 CB 1.327 Z: 26 10.130 1.698 0.591 0.416 0.880 0.560 CB 0.931 Z: 14 14.810 1.688 0.554 0.862 0.923 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 21 17.031 1.765 0.351 0.806 1.000 0.650 CA 1.223 21 residues pruned to eliminate duplicates Z: 12 16.009 1.702 0.645 0.881 1.000 0.727 CA 1.248 13 residues pruned to eliminate duplicates Z: 13 18.777 1.707 0.761 0.889 1.000 0.833 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 17.415 1.704 0.770 0.880 1.000 0.909 CB 1.262 11 residues pruned to eliminate duplicates Z: 13 10.602 1.676 0.639 0.792 1.000 0.750 CB 0.863 11 residues pruned to eliminate duplicates Z: 9 12.431 1.680 1.185 0.854 1.000 1.000 CB 0.884 Z: 15 12.539 1.535 0.695 0.775 0.929 0.786 CB 1.088 15 residues pruned to eliminate duplicates Z: 34 14.941 1.746 0.588 0.522 0.848 0.455 CB 1.082 34 residues pruned to eliminate duplicates Z: 8 11.137 1.644 0.722 0.884 1.000 0.571 N 1.075 9 residues pruned to eliminate duplicates Z: 11 22.132 1.891 1.010 0.846 1.000 0.800 CA 1.367 11 residues pruned to eliminate duplicates Z: 7 3.687 1.521 0.608 0.742 1.000 0.833 CB 0.496 7 residues pruned to eliminate duplicates Z: 14 14.012 1.672 0.786 0.811 0.846 0.385 CA 1.173 14 residues pruned to eliminate duplicates 7 2.000 1.550 0.236 0.296 0.667 0.333 CB 0.803 ? Z: 36 18.127 1.732 0.696 0.558 0.857 0.629 CB 1.150 18 residues pruned to eliminate duplicates Z: 12 16.009 1.724 0.972 0.878 0.818 0.727 CA 1.259 12 residues pruned to eliminate duplicates Z: 19 10.136 1.642 0.547 0.536 0.833 0.611 CB 1.090 18 residues pruned to eliminate duplicates Z: 28 13.404 1.649 0.332 0.592 0.963 0.667 CB 1.117 22 residues pruned to eliminate duplicates Z: 18 16.774 1.761 0.444 0.834 0.941 0.706 CB 1.275 18 residues pruned to eliminate duplicates Z: 21 22.659 1.680 0.971 0.830 0.900 0.550 CB 1.279 21 residues pruned to eliminate duplicates Z: 6 7.711 1.961 0.206 0.493 1.000 0.800 CA 1.469 6 residues pruned to eliminate duplicates Z: 9 9.345 1.731 0.734 0.785 1.000 0.625 CB 0.857 10 residues pruned to eliminate duplicates Z: 12 7.731 1.652 0.078 0.778 1.000 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 12 10.670 1.621 0.690 0.895 1.000 0.909 CB 0.842 Z: 24 10.035 1.806 0.068 0.481 0.957 0.696 CB 1.156 24 residues pruned to eliminate duplicates Z: 10 12.674 1.751 0.944 0.496 0.889 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 14 9.586 1.632 0.301 0.734 0.923 0.615 CA 1.099 14 residues pruned to eliminate duplicates Z: 9 10.220 1.703 0.754 0.672 0.875 0.625 CB 1.180 6 residues pruned to eliminate duplicates Z: 12 6.416 1.607 0.806 0.422 0.636 0.455 CB 1.136 11 residues pruned to eliminate duplicates Z: 6 7.227 1.466 0.585 0.717 1.000 0.600 CB 1.143 Z: 6 5.014 1.781 0.059 0.637 1.000 0.800 CB 1.045 Z: 14 16.692 1.853 0.560 0.870 1.000 0.923 CA 1.169 14 residues pruned to eliminate duplicates Z: 11 10.605 1.834 0.170 0.920 1.000 1.000 CB 1.101 11 residues pruned to eliminate duplicates Z: 57 26.737 1.715 0.572 0.682 0.946 0.696 CB 1.185 49 residues pruned to eliminate duplicates Z: 10 12.299 1.712 0.316 0.872 1.000 0.889 N 1.326 6 residues pruned to eliminate duplicates Z: 10 9.798 1.725 0.615 0.568 0.889 0.778 N 1.236 10 residues pruned to eliminate duplicates Z: 7 7.921 1.582 0.687 0.676 0.833 0.667 O 1.237 7 residues pruned to eliminate duplicates Z: 14 13.525 1.715 0.443 0.814 1.000 0.769 CA 1.154 14 residues pruned to eliminate duplicates Z: 6 6.807 1.514 0.337 0.854 1.000 0.800 N 1.111 7 residues pruned to eliminate duplicates Z: 10 9.966 1.592 0.515 0.750 0.889 0.667 CB 1.240 9 residues pruned to eliminate duplicates Z: 38 15.669 1.835 0.316 0.515 0.892 0.622 CB 1.179 38 residues pruned to eliminate duplicates Z: 12 16.224 1.704 0.921 0.867 1.000 0.818 CA 1.093 12 residues pruned to eliminate duplicates Z: 13 7.015 1.660 0.206 0.790 0.750 0.333 CB 1.045 11 residues pruned to eliminate duplicates Z: 9 3.610 1.443 0.153 0.247 0.875 0.250 CA 1.174 Z: 12 8.207 1.556 1.022 0.424 0.818 0.636 N 1.041 Z: 43 20.248 1.740 0.533 0.498 0.881 0.595 CB 1.332 16 residues pruned to eliminate duplicates Z: 7 2.405 1.426 0.410 0.539 0.833 0.333 CB 0.564 Z: 17 12.564 1.681 0.313 0.771 0.875 0.750 CA 1.279 17 residues pruned to eliminate duplicates Z: 11 12.835 1.625 0.611 0.886 1.000 0.900 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 19.057 1.925 0.951 0.730 1.000 0.900 CA 1.305 11 residues pruned to eliminate duplicates Z: 38 19.332 1.712 0.451 0.513 0.973 0.730 CB 1.299 38 residues pruned to eliminate duplicates Z: 7 4.249 1.568 0.773 0.539 0.667 0.500 CB 0.901 Z: 8 8.479 1.637 0.209 0.864 1.000 0.857 CB 1.187 Z: 11 4.151 1.511 0.460 0.289 0.800 0.600 CB 0.943 Z: 16 11.617 1.534 0.223 0.840 1.000 0.800 CA 1.193 16 residues pruned to eliminate duplicates Z: 11 12.033 1.779 0.689 0.643 0.900 0.700 N 1.231 11 residues pruned to eliminate duplicates Z: 6 5.257 1.543 0.415 0.676 1.000 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 14 18.996 1.837 0.654 0.871 1.000 0.846 CA 1.265 14 residues pruned to eliminate duplicates Z: 12 24.778 1.846 1.255 0.863 1.000 0.636 CA 1.317 12 residues pruned to eliminate duplicates Z: 11 10.514 1.708 0.449 0.745 0.900 0.800 CA 1.199 11 residues pruned to eliminate duplicates Z: 8 5.138 1.709 0.134 0.794 1.000 0.429 CB 0.774 Z: 12 23.799 1.859 1.108 0.875 1.000 0.727 CA 1.332 12 residues pruned to eliminate duplicates Z: 16 8.342 1.677 0.426 0.482 0.867 0.533 N 1.058 17 residues pruned to eliminate duplicates Z: 6 9.311 1.850 0.392 0.850 1.000 1.000 CB 1.198 Z: 13 11.008 1.557 0.964 0.378 0.917 0.583 CA 1.291 Z: 6 5.376 1.345 0.956 0.663 0.800 0.800 O 0.982 Z: 11 12.159 1.847 0.351 0.561 0.900 0.600 CA 1.613 Z: 12 9.488 1.661 0.384 0.873 1.000 0.727 CB 0.906 12 residues pruned to eliminate duplicates Z: 12 18.610 1.860 0.835 0.882 1.000 1.000 CA 1.190 12 residues pruned to eliminate duplicates Z: 10 8.857 1.674 0.329 0.776 0.889 0.667 CB 1.170 11 residues pruned to eliminate duplicates Z: 14 12.208 1.636 0.540 0.564 1.000 0.538 CA 1.263 14 residues pruned to eliminate duplicates Z: 12 14.804 1.619 0.678 0.865 1.000 0.727 N 1.203 12 residues pruned to eliminate duplicates Z: 6 3.790 1.609 0.598 0.762 0.600 0.200 CB 0.871 6 residues pruned to eliminate duplicates Z: 12 15.282 1.734 0.650 0.893 0.909 0.727 CA 1.273 12 residues pruned to eliminate duplicates Z: 9 4.500 1.562 -0.125 0.922 1.000 0.875 CB 0.818 9 residues pruned to eliminate duplicates Z: 12 11.567 1.612 0.634 0.846 0.909 0.636 N 1.082 12 residues pruned to eliminate duplicates Z: 14 15.813 1.698 0.759 0.831 0.923 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 13 6.488 1.732 0.285 0.549 0.833 0.500 CB 0.963 Z: 12 13.554 1.679 0.717 0.820 1.000 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 40 20.990 1.723 0.455 0.697 0.974 0.692 CB 1.150 40 residues pruned to eliminate duplicates Z: 20 11.048 1.509 0.670 0.500 0.895 0.632 CA 1.124 16 residues pruned to eliminate duplicates Z: 12 11.296 1.773 0.487 0.571 0.909 0.636 CA 1.327 11 residues pruned to eliminate duplicates Z: 16 18.434 1.735 0.837 0.848 1.000 0.733 CA 1.108 27 residues pruned to eliminate duplicates Z: 9 10.841 1.758 1.031 0.750 1.000 0.750 CB 0.859 10 residues pruned to eliminate duplicates Z: 10 6.732 1.728 0.449 0.549 0.667 0.667 CA 1.282 Z: 32 14.801 1.686 0.455 0.453 0.935 0.387 CB 1.216 31 residues pruned to eliminate duplicates Z: 9 10.799 1.852 0.797 0.561 0.875 0.625 CA 1.235 9 residues pruned to eliminate duplicates Z: 7 9.688 1.588 1.031 0.796 0.833 0.833 CA 1.136 7 residues pruned to eliminate duplicates Z: 10 12.450 1.759 0.552 0.853 1.000 1.000 CB 1.124 10 residues pruned to eliminate duplicates Z: 8 5.920 1.487 0.581 0.490 0.857 0.571 CB 1.122 Z: 12 15.966 1.797 0.744 0.795 0.909 0.545 CB 1.305 12 residues pruned to eliminate duplicates Z: 6 6.315 1.654 0.727 0.661 1.000 0.400 CB 0.852 Z: 11 7.813 1.643 0.417 0.717 1.000 0.800 CB 0.872 Z: 7 5.403 1.589 0.672 0.498 0.833 0.500 CB 0.998 Z: 26 12.095 1.711 0.475 0.405 0.800 0.400 CB 1.323 26 residues pruned to eliminate duplicates Z: 17 15.053 1.744 0.356 0.857 1.000 0.938 CB 1.173 19 residues pruned to eliminate duplicates Z: 12 13.045 1.688 0.544 0.802 0.909 0.636 CB 1.275 9 residues pruned to eliminate duplicates Z: 12 11.719 1.812 0.419 0.822 0.909 0.818 CB 1.144 12 residues pruned to eliminate duplicates Z: 16 9.583 1.600 0.401 0.748 0.867 0.600 CB 1.021 16 residues pruned to eliminate duplicates Z: 6 5.398 1.740 0.611 0.366 0.800 0.400 CA 1.243 6 residues pruned to eliminate duplicates Z: 12 19.380 1.769 0.853 0.829 1.000 0.636 N 1.341 12 residues pruned to eliminate duplicates Z: 31 15.567 1.731 0.503 0.435 0.900 0.400 CB 1.299 34 residues pruned to eliminate duplicates Z: 15 12.043 1.707 0.607 0.783 0.857 0.286 CB 1.067 16 residues pruned to eliminate duplicates Z: 10 11.809 1.813 0.337 0.854 0.889 0.778 CA 1.349 12 residues pruned to eliminate duplicates Z: 12 8.371 1.664 0.270 0.893 1.000 0.909 CB 0.857 12 residues pruned to eliminate duplicates Z: 14 14.032 1.757 0.639 0.738 0.769 0.385 N 1.419 14 residues pruned to eliminate duplicates Z: 7 6.227 1.474 0.286 0.841 1.000 0.667 CB 1.000 6 residues pruned to eliminate duplicates Z: 12 4.894 1.504 0.375 0.411 0.909 0.364 CB 0.862 Z: 14 19.512 1.885 0.624 0.882 1.000 0.923 CA 1.279 14 residues pruned to eliminate duplicates Z: 9 9.885 1.659 0.605 0.700 1.000 0.625 CA 1.094 9 residues pruned to eliminate duplicates Z: 11 13.097 1.665 0.864 0.716 0.900 0.800 N 1.219 Z: 7 5.080 1.401 0.572 0.728 0.833 0.833 CA 0.920 Z: 16 12.766 1.732 0.257 0.557 1.000 0.667 CA 1.432 18 residues pruned to eliminate duplicates Z: 10 3.604 1.484 0.416 0.388 0.667 0.333 O 0.966 9 residues pruned to eliminate duplicates Z: 13 12.204 1.708 0.906 0.573 1.000 0.833 CA 1.009 13 residues pruned to eliminate duplicates Z: 7 4.562 1.488 0.143 0.757 0.833 0.667 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 6.070 1.655 0.534 0.630 0.800 0.600 O 1.182 6 residues pruned to eliminate duplicates Z: 14 10.273 1.726 0.599 0.562 0.846 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 7 5.717 1.722 -0.187 0.760 1.000 0.667 CB 1.323 7 residues pruned to eliminate duplicates Z: 42 15.753 1.757 0.350 0.559 0.878 0.659 CB 1.116 42 residues pruned to eliminate duplicates Z: 10 7.961 1.682 0.460 0.911 1.000 0.889 CB 0.766 9 residues pruned to eliminate duplicates Z: 10 3.590 1.535 0.527 0.257 0.778 0.556 CB 0.867 Z: 23 14.183 1.586 0.576 0.808 0.909 0.591 CB 1.017 20 residues pruned to eliminate duplicates Z: 6 3.485 1.510 0.369 0.445 0.800 0.400 CA 0.998 Z: 7 6.120 1.490 0.483 0.670 0.833 0.833 CA 1.160 7 residues pruned to eliminate duplicates Z: 24 19.371 1.755 0.690 0.708 0.913 0.565 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 2.224 1.375 0.485 0.250 0.700 0.500 CB 0.656 Z: 14 13.476 1.683 0.499 0.909 1.000 0.923 CB 1.052 13 residues pruned to eliminate duplicates Z: 8 5.993 1.292 0.604 0.794 1.000 0.286 N 0.845 7 residues pruned to eliminate duplicates Z: 13 8.146 1.588 0.213 0.821 1.000 0.833 CB 0.924 13 residues pruned to eliminate duplicates Z: 10 11.211 1.672 0.383 0.795 1.000 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 24 9.071 1.484 0.440 0.439 0.870 0.522 CB 1.084 24 residues pruned to eliminate duplicates Z: 29 17.175 1.764 0.553 0.663 0.821 0.679 CB 1.240 31 residues pruned to eliminate duplicates Z: 6 2.351 1.608 0.853 0.383 0.800 0.600 CB 0.499 Z: 13 4.225 1.549 0.030 0.435 1.000 0.583 CB 0.817 13 residues pruned to eliminate duplicates Z: 11 7.286 1.613 0.307 0.605 0.800 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 9 5.888 1.623 0.471 0.531 0.750 0.625 CB 1.128 Z: 10 11.875 1.781 0.734 0.659 0.889 0.667 N 1.244 10 residues pruned to eliminate duplicates Z: 11 4.289 1.460 0.411 0.445 0.800 0.400 CB 0.871 Z: 11 7.950 1.611 0.303 0.746 0.900 0.500 CA 1.068 19 residues pruned to eliminate duplicates Z: 8 6.623 1.586 0.093 0.770 0.857 0.714 CB 1.327 8 residues pruned to eliminate duplicates Z: 15 15.503 1.791 0.567 0.782 0.857 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 7 3.528 1.355 1.044 0.701 0.833 0.667 CB 0.519 7 residues pruned to eliminate duplicates Z: 6 2.438 1.277 0.336 0.722 0.800 0.600 N 0.653 Z: 7 7.045 1.753 -0.007 0.754 1.000 0.833 N 1.317 7 residues pruned to eliminate duplicates Z: 12 12.270 1.633 0.527 0.810 1.000 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 6 2.582 1.514 0.407 0.858 1.000 1.000 CB 0.399 Z: 11 5.167 1.598 0.352 0.467 0.800 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 10 4.799 1.648 0.337 0.392 1.000 0.556 CB 0.814 Z: 15 14.692 1.623 0.732 0.752 0.929 0.714 CA 1.201 15 residues pruned to eliminate duplicates Z: 10 7.309 1.737 0.474 0.496 0.889 0.556 CA 1.075 10 residues pruned to eliminate duplicates Z: 8 3.460 1.441 -0.028 0.468 0.857 0.286 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 2.341 1.468 0.903 0.271 0.571 0.429 CB 0.719 Z: 7 2.034 1.498 -0.047 0.259 0.667 0.167 CB 1.149 Z: 9 4.824 1.442 0.558 0.554 0.750 0.625 CB 0.960 Z: 15 15.670 1.749 0.537 0.853 0.929 0.500 CA 1.240 15 residues pruned to eliminate duplicates Z: 11 10.239 1.726 0.548 0.631 0.900 0.800 CB 1.190 11 residues pruned to eliminate duplicates Z: 6 6.589 1.772 0.128 0.776 1.000 0.800 CA 1.156 6 residues pruned to eliminate duplicates Z: 18 14.542 1.683 0.764 0.713 0.824 0.412 N 1.189 18 residues pruned to eliminate duplicates Z: 10 13.781 1.740 0.819 0.883 1.000 0.667 CB 1.049 11 residues pruned to eliminate duplicates Z: 15 11.241 1.666 0.540 0.838 0.929 0.786 CB 0.943 15 residues pruned to eliminate duplicates Z: 13 7.796 1.636 0.246 0.444 0.917 0.417 N 1.276 13 residues pruned to eliminate duplicates Z: 7 3.434 1.555 0.372 0.331 0.833 0.500 O 0.949 Z: 10 10.366 1.626 0.555 0.831 1.000 1.000 CB 1.027 8 residues pruned to eliminate duplicates Z: 10 11.204 1.749 0.430 0.666 1.000 0.778 CA 1.281 10 residues pruned to eliminate duplicates Z: 10 11.185 1.670 0.322 0.833 1.000 0.889 CB 1.267 10 residues pruned to eliminate duplicates Z: 14 13.653 1.683 0.458 0.806 0.923 0.615 CA 1.280 14 residues pruned to eliminate duplicates Z: 6 6.269 1.573 0.613 0.572 1.000 0.400 CB 1.031 Z: 9 9.660 1.434 0.541 0.834 1.000 1.000 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 8.655 1.720 0.560 0.627 0.857 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 17 10.041 1.670 0.473 0.517 0.938 0.562 CB 1.071 17 residues pruned to eliminate duplicates Z: 9 8.174 1.669 0.365 0.514 1.000 0.750 CB 1.251 Z: 9 9.198 1.561 0.529 0.859 0.875 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 14 9.891 1.571 0.242 0.776 1.000 0.615 CB 1.102 11 residues pruned to eliminate duplicates Z: 6 2.258 1.469 0.292 0.306 0.600 0.600 CB 1.099 Z: 14 20.192 1.757 0.949 0.895 1.000 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 7 4.298 1.540 0.490 0.362 0.667 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 26 9.666 1.616 0.335 0.405 0.880 0.600 CB 1.125 26 residues pruned to eliminate duplicates Z: 8 4.657 1.700 0.257 0.432 1.000 0.714 CB 0.884 7 residues pruned to eliminate duplicates Z: 6 5.720 1.524 0.438 0.597 1.000 1.000 CB 1.064 Z: 20 9.795 1.737 0.616 0.338 0.842 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 35 16.916 1.693 0.665 0.575 0.882 0.706 CB 1.085 35 residues pruned to eliminate duplicates Z: 9 4.798 1.377 0.676 0.376 0.875 0.250 N 0.959 Z: 7 2.470 1.552 0.617 0.342 0.667 0.500 CB 0.716 Z: 21 14.900 1.618 0.698 0.806 0.850 0.650 CB 1.092 20 residues pruned to eliminate duplicates Z: 7 2.801 1.352 0.464 0.399 0.833 0.500 CB 0.771 Z: 12 13.491 1.702 0.469 0.907 1.000 0.818 CB 1.156 12 residues pruned to eliminate duplicates Z: 36 11.965 1.633 0.397 0.442 0.857 0.571 CB 1.098 36 residues pruned to eliminate duplicates Z: 13 11.140 1.621 0.559 0.767 0.917 0.583 CB 1.096 13 residues pruned to eliminate duplicates Z: 11 10.002 1.588 0.447 0.769 1.000 0.500 CA 1.085 11 residues pruned to eliminate duplicates Z: 8 7.321 1.634 0.275 0.765 1.000 0.857 CB 1.049 5 residues pruned to eliminate duplicates Z: 8 4.516 1.366 0.725 0.466 0.714 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 9 3.392 1.616 0.059 0.298 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 9.124 1.605 1.169 0.842 0.750 0.750 N 0.921 9 residues pruned to eliminate duplicates Z: 11 8.700 1.536 0.140 0.838 1.000 0.900 CB 1.174 11 residues pruned to eliminate duplicates Z: 19 17.721 1.876 0.893 0.430 0.889 0.500 CB 1.424 19 residues pruned to eliminate duplicates Z: 9 5.587 1.552 0.512 0.579 0.875 0.625 N 0.892 Z: 20 14.815 1.754 0.658 0.530 0.895 0.632 CA 1.268 20 residues pruned to eliminate duplicates Z: 12 21.252 1.799 0.978 0.801 1.000 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 12 16.535 1.738 0.821 0.867 1.000 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 12 5.285 1.513 0.312 0.668 0.727 0.545 CA 0.945 12 residues pruned to eliminate duplicates Z: 9 4.204 1.543 0.569 0.387 0.625 0.625 N 1.107 7 residues pruned to eliminate duplicates Z: 14 15.505 1.728 0.490 0.903 0.923 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 17 16.439 1.673 0.726 0.593 1.000 0.875 CA 1.301 17 residues pruned to eliminate duplicates Z: 13 10.606 1.818 0.444 0.473 0.833 0.417 N 1.438 11 residues pruned to eliminate duplicates 6 1.299 1.266 0.686 0.491 0.800 0.400 CB 0.343 ? Z: 38 18.214 1.819 0.549 0.478 0.892 0.649 CB 1.218 37 residues pruned to eliminate duplicates Z: 6 5.973 1.506 0.523 0.778 1.000 1.000 CB 0.911 6 residues pruned to eliminate duplicates Z: 9 5.295 1.299 0.527 0.790 0.875 0.500 CB 0.836 9 residues pruned to eliminate duplicates Z: 10 10.026 1.616 0.686 0.842 0.889 0.444 CA 1.028 10 residues pruned to eliminate duplicates Z: 10 13.322 1.648 0.745 0.726 1.000 0.889 N 1.259 10 residues pruned to eliminate duplicates Z: 7 3.235 1.336 0.554 0.247 0.833 0.500 CB 1.022 Z: 19 16.865 1.715 0.703 0.831 1.000 0.722 CB 1.023 19 residues pruned to eliminate duplicates Z: 6 2.128 1.396 0.236 0.299 0.800 0.600 CB 0.864 Z: 10 7.066 1.470 0.798 0.721 0.778 0.667 CB 0.939 10 residues pruned to eliminate duplicates 6 1.998 1.254 0.158 0.430 0.800 0.600 O 0.826 ? Z: 13 15.470 1.717 0.581 0.804 1.000 1.000 CB 1.262 13 residues pruned to eliminate duplicates Z: 10 12.181 1.659 0.717 0.785 0.889 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 14 7.430 1.568 0.454 0.880 1.000 0.846 CB 0.655 14 residues pruned to eliminate duplicates Z: 14 4.097 1.464 0.486 0.466 0.538 0.462 N 1.005 Z: 11 12.992 1.762 0.771 0.902 1.000 1.000 CB 0.940 11 residues pruned to eliminate duplicates Z: 19 12.299 1.829 0.730 0.557 0.778 0.722 CB 1.115 19 residues pruned to eliminate duplicates Z: 14 9.861 1.566 0.334 0.724 1.000 1.000 CA 1.069 14 residues pruned to eliminate duplicates Z: 21 13.867 1.701 0.494 0.820 0.900 0.600 CA 1.027 21 residues pruned to eliminate duplicates Z: 12 9.582 1.716 0.557 0.587 0.818 0.545 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 3.193 1.487 0.487 0.601 0.800 0.600 CB 0.734 Z: 8 7.930 1.620 0.657 0.542 0.857 0.571 O 1.251 Z: 6 2.087 1.518 0.809 0.779 1.000 0.400 CB 0.266 Z: 19 15.255 1.564 0.639 0.740 0.889 0.500 CA 1.272 19 residues pruned to eliminate duplicates Z: 8 8.413 1.638 0.544 0.592 0.857 0.714 CB 1.343 Z: 25 14.018 1.627 0.566 0.610 0.917 0.542 CB 1.104 25 residues pruned to eliminate duplicates Z: 11 6.558 1.518 0.747 0.304 0.800 0.400 CA 1.215 Z: 8 2.059 1.555 0.049 0.465 0.714 0.714 CB 0.692 Z: 7 4.528 1.466 0.561 0.366 1.000 0.667 O 0.933 7 residues pruned to eliminate duplicates Z: 7 7.025 1.518 0.730 0.843 1.000 0.833 CB 0.813 6 residues pruned to eliminate duplicates Z: 6 3.801 1.466 0.999 0.832 1.000 1.000 CB 0.436 6 residues pruned to eliminate duplicates Z: 11 10.545 1.794 0.479 0.649 0.900 0.700 CA 1.216 11 residues pruned to eliminate duplicates 7 1.281 1.172 0.317 0.249 0.667 0.667 CB 0.678 ? Z: 8 4.730 1.415 0.052 0.750 0.857 0.571 CA 1.120 7 residues pruned to eliminate duplicates Z: 11 4.995 1.364 0.325 0.714 0.800 0.500 CA 0.899 11 residues pruned to eliminate duplicates Z: 7 7.290 1.473 0.732 0.695 1.000 0.833 CB 0.976 Z: 7 6.068 1.453 0.912 0.552 0.833 0.500 N 1.017 7 residues pruned to eliminate duplicates Z: 6 3.853 1.725 0.100 0.527 0.800 0.400 CB 1.106 Z: 7 5.654 1.649 0.536 0.351 1.000 0.500 CB 1.070 Z: 20 14.368 1.760 0.323 0.866 0.947 0.632 CA 1.094 20 residues pruned to eliminate duplicates Z: 7 6.481 1.559 0.543 0.573 0.833 0.667 CA 1.229 7 residues pruned to eliminate duplicates Z: 6 3.967 1.554 0.331 0.564 0.800 0.400 CB 1.008 Z: 6 5.086 1.411 0.542 0.853 0.800 0.600 CA 0.966 6 residues pruned to eliminate duplicates Z: 12 15.238 1.734 0.651 0.891 1.000 1.000 CB 1.155 11 residues pruned to eliminate duplicates Z: 36 16.895 1.788 0.390 0.560 0.914 0.800 CB 1.186 36 residues pruned to eliminate duplicates Z: 18 10.762 1.636 0.685 0.538 0.706 0.588 CA 1.292 18 residues pruned to eliminate duplicates Z: 6 10.230 1.773 0.935 0.691 0.800 0.800 CA 1.400 7 residues pruned to eliminate duplicates Z: 7 7.111 1.478 0.825 0.621 1.000 0.500 CB 0.960 9 residues pruned to eliminate duplicates 6 1.863 1.336 0.062 0.281 1.000 0.800 CB 0.752 ? Z: 23 11.670 1.692 0.546 0.483 0.864 0.727 CB 1.120 23 residues pruned to eliminate duplicates Z: 6 5.222 1.550 0.142 0.822 1.000 0.600 CA 0.998 5 residues pruned to eliminate duplicates Z: 6 4.037 1.549 0.375 0.832 1.000 0.800 CB 0.637 6 residues pruned to eliminate duplicates Z: 7 2.926 1.464 0.121 0.472 0.833 0.333 CB 0.899 Z: 21 5.034 1.411 0.529 0.279 0.700 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 16 13.934 1.673 0.516 0.803 0.933 0.533 CA 1.166 16 residues pruned to eliminate duplicates Z: 10 9.308 1.540 0.739 0.665 0.889 0.444 N 1.119 10 residues pruned to eliminate duplicates Z: 27 15.430 1.654 0.767 0.597 0.808 0.577 N 1.169 29 residues pruned to eliminate duplicates Z: 7 2.585 1.293 0.639 0.703 0.833 0.500 CB 0.497 Z: 14 10.690 1.654 0.305 0.827 1.000 0.692 CB 1.034 14 residues pruned to eliminate duplicates Z: 16 11.139 1.605 0.466 0.677 0.933 0.667 CB 1.112 16 residues pruned to eliminate duplicates Z: 17 20.027 1.693 0.657 0.802 1.000 0.438 CA 1.371 17 residues pruned to eliminate duplicates Z: 14 12.970 1.652 0.560 0.754 0.923 0.615 N 1.205 14 residues pruned to eliminate duplicates Z: 9 9.675 1.646 0.983 0.679 0.875 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 13 14.370 1.742 0.718 0.672 0.917 0.833 CB 1.290 13 residues pruned to eliminate duplicates Z: 7 2.389 1.281 0.886 0.264 0.833 0.667 CB 0.634 Z: 9 7.770 1.604 1.025 0.651 0.875 0.750 CB 0.840 9 residues pruned to eliminate duplicates Z: 9 10.772 1.733 0.391 0.719 1.000 0.875 CA 1.296 Z: 26 23.751 1.640 0.821 0.840 0.960 0.640 CA 1.237 25 residues pruned to eliminate duplicates 6 1.416 1.554 0.964 0.344 0.400 0.400 CB 0.615 ? Z: 14 10.085 1.660 0.494 0.890 1.000 0.923 CB 0.812 14 residues pruned to eliminate duplicates Z: 8 4.579 1.639 0.033 0.694 1.000 0.571 CB 0.857 8 residues pruned to eliminate duplicates Z: 8 8.056 1.562 0.518 0.898 1.000 1.000 CA 0.919 7 residues pruned to eliminate duplicates 6 1.756 1.584 0.170 0.300 0.800 0.400 CB 0.662 ? Z: 7 5.645 1.463 0.728 0.449 1.000 0.667 CB 0.960 Z: 6 3.205 1.501 0.226 0.294 0.800 0.400 N 1.226 Z: 9 4.196 1.362 -0.039 0.707 1.000 0.750 O 0.939 Z: 8 4.044 1.532 0.455 0.798 1.000 0.714 CB 0.528 Z: 6 4.915 1.490 0.404 0.875 1.000 1.000 CB 0.764 6 1.563 1.453 -0.113 0.288 0.800 0.400 CB 0.861 ? Z: 9 6.746 1.551 0.765 0.547 1.000 0.750 CB 0.833 9 residues pruned to eliminate duplicates Z: 23 10.424 1.543 0.548 0.496 0.864 0.636 CB 1.081 18 residues pruned to eliminate duplicates Z: 7 7.502 1.571 0.480 0.855 1.000 0.500 CB 0.972 7 residues pruned to eliminate duplicates Z: 16 7.597 1.457 0.462 0.493 0.800 0.333 N 1.159 16 residues pruned to eliminate duplicates Z: 15 14.291 1.660 0.536 0.886 1.000 0.786 CB 1.080 15 residues pruned to eliminate duplicates Z: 6 2.166 1.443 0.095 0.318 0.800 0.400 CB 0.937 Z: 7 4.657 1.682 0.343 0.650 0.667 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 11 7.376 1.515 0.293 0.842 1.000 0.800 CB 0.887 11 residues pruned to eliminate duplicates Z: 15 7.999 1.493 0.698 0.707 0.929 0.429 CB 0.753 15 residues pruned to eliminate duplicates Z: 33 16.877 1.790 0.366 0.454 0.906 0.594 CB 1.412 33 residues pruned to eliminate duplicates Z: 12 8.299 1.507 0.521 0.683 0.818 0.636 CA 1.128 12 residues pruned to eliminate duplicates Z: 6 4.389 1.312 0.647 0.772 0.800 0.400 CB 0.892 Z: 17 13.041 1.740 0.531 0.729 0.875 0.375 CB 1.138 17 residues pruned to eliminate duplicates Z: 8 8.259 1.585 0.450 0.809 0.857 0.571 N 1.211 8 residues pruned to eliminate duplicates Z: 34 22.206 1.694 0.764 0.710 0.970 0.515 CB 1.102 34 residues pruned to eliminate duplicates Z: 17 14.740 1.707 0.452 0.856 0.875 0.688 CB 1.253 31 residues pruned to eliminate duplicates Z: 8 3.688 1.598 0.071 0.714 0.857 0.571 CB 0.783 Z: 37 26.636 1.817 0.576 0.702 0.972 0.861 CB 1.327 37 residues pruned to eliminate duplicates Z: 16 11.949 1.681 0.500 0.574 0.867 0.533 CA 1.314 16 residues pruned to eliminate duplicates Z: 9 6.571 1.501 0.678 0.602 0.875 0.750 N 0.957 9 residues pruned to eliminate duplicates Z: 17 9.638 1.662 0.415 0.504 0.812 0.500 CB 1.257 17 residues pruned to eliminate duplicates Z: 6 2.742 1.421 0.361 0.560 0.800 0.600 CB 0.748 Z: 6 3.778 1.567 0.533 0.802 0.800 0.800 CB 0.675 6 residues pruned to eliminate duplicates Z: 7 6.014 1.215 0.650 0.799 1.000 0.500 N 0.943 Z: 6 4.120 1.299 0.247 0.740 1.000 0.800 N 0.917 Z: 13 11.849 1.688 0.468 0.876 1.000 0.833 CB 1.003 12 residues pruned to eliminate duplicates Z: 10 4.830 1.597 -0.038 0.636 1.000 0.667 CB 0.922 Z: 13 7.389 1.538 0.447 0.826 0.917 0.833 CB 0.788 Z: 15 14.205 1.589 0.791 0.675 0.929 0.714 CA 1.223 15 residues pruned to eliminate duplicates Z: 18 9.916 1.633 0.521 0.474 0.824 0.529 CB 1.207 18 residues pruned to eliminate duplicates Z: 12 12.302 1.716 0.632 0.909 1.000 0.727 CB 0.940 12 residues pruned to eliminate duplicates Z: 11 5.506 1.407 0.268 0.477 0.900 0.700 N 1.109 Z: 13 6.983 1.646 0.393 0.394 0.833 0.417 CA 1.181 13 residues pruned to eliminate duplicates Z: 13 16.251 1.745 0.939 0.746 0.917 0.833 CB 1.213 13 residues pruned to eliminate duplicates Z: 16 5.875 1.579 0.465 0.237 0.733 0.533 CB 1.214 Z: 9 6.859 1.730 0.748 0.891 0.750 0.500 CB 0.768 9 residues pruned to eliminate duplicates 7 1.632 1.398 -0.204 0.176 1.000 0.167 CB 0.886 ? Z: 14 14.015 1.678 0.776 0.858 0.923 0.846 CB 1.040 14 residues pruned to eliminate duplicates Z: 7 4.980 1.576 0.904 0.484 0.667 0.500 N 1.032 7 residues pruned to eliminate duplicates Z: 7 4.642 1.502 0.564 0.640 0.667 0.667 CB 1.062 6 residues pruned to eliminate duplicates 6 1.198 1.300 0.377 0.418 0.800 0.400 CB 0.408 ? 7 1.972 1.284 0.710 0.485 0.667 0.500 O 0.558 ? Z: 14 8.394 1.512 0.516 0.679 0.923 0.385 CB 0.934 14 residues pruned to eliminate duplicates Z: 29 11.900 1.715 0.325 0.443 0.821 0.536 CB 1.278 29 residues pruned to eliminate duplicates Z: 6 3.457 1.346 0.141 0.668 0.800 0.800 O 1.077 Z: 8 2.107 1.385 0.119 0.356 0.857 0.429 CB 0.700 Z: 7 5.523 1.465 0.355 0.441 1.000 0.667 C 1.207 6 residues pruned to eliminate duplicates Z: 8 5.949 1.442 0.553 0.839 0.857 0.714 CB 0.875 8 residues pruned to eliminate duplicates Z: 13 11.539 1.690 0.637 0.880 1.000 0.750 CB 0.872 13 residues pruned to eliminate duplicates Z: 7 3.110 1.429 0.450 0.259 0.833 0.333 CB 0.968 Z: 12 7.919 1.432 0.539 0.787 0.909 0.545 CB 0.926 8 residues pruned to eliminate duplicates 6 1.361 1.264 0.220 0.295 0.600 0.600 CB 0.828 ? Z: 11 9.521 1.621 0.223 0.877 1.000 0.900 CA 1.103 11 residues pruned to eliminate duplicates Z: 11 12.181 1.676 0.523 0.853 1.000 0.800 CB 1.115 11 residues pruned to eliminate duplicates Z: 8 3.830 1.630 0.314 0.358 0.857 0.714 CB 0.919 Z: 19 4.457 1.380 0.366 0.339 0.778 0.333 CB 0.854 Z: 18 8.068 1.597 0.818 0.409 0.824 0.412 CB 0.901 18 residues pruned to eliminate duplicates 7 1.910 1.425 0.311 0.314 0.667 0.500 N 0.769 ? Z: 7 2.022 1.502 0.280 0.303 0.500 0.333 CB 1.070 Z: 10 9.267 1.682 0.494 0.491 0.889 0.667 N 1.395 10 residues pruned to eliminate duplicates Z: 13 10.842 1.649 0.494 0.587 0.917 0.833 CA 1.275 13 residues pruned to eliminate duplicates Z: 10 6.264 1.535 0.546 0.424 0.889 0.444 CA 1.070 Z: 6 3.963 1.469 0.345 0.519 0.800 0.600 CA 1.101 Z: 11 3.918 1.403 0.058 0.473 0.800 0.600 CB 1.072 Z: 8 3.285 1.680 0.376 0.686 1.000 1.000 CB 0.453 Z: 13 11.639 1.610 0.741 0.796 0.917 0.833 CA 1.009 13 residues pruned to eliminate duplicates 11 1.811 1.164 0.315 0.281 0.800 0.300 N 0.599 ? Z: 11 9.416 1.601 0.358 0.752 1.000 0.400 CA 1.094 11 residues pruned to eliminate duplicates Z: 13 6.785 1.689 0.551 0.457 0.833 0.583 CB 0.937 13 residues pruned to eliminate duplicates Z: 7 3.367 1.472 0.255 0.493 0.833 0.667 CB 0.899 Z: 8 2.180 1.416 0.464 0.391 0.714 0.429 CB 0.625 Z: 12 6.360 1.691 0.744 0.480 0.636 0.455 CB 1.043 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.673 1.420 0.646 0.833 1.000 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 7 2.958 1.613 0.008 0.503 0.833 0.333 CB 0.888 7 residues pruned to eliminate duplicates Z: 9 3.360 1.480 0.054 0.406 0.875 0.375 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 6.095 1.798 0.163 0.666 1.000 0.600 CB 1.118 6 residues pruned to eliminate duplicates Z: 7 5.740 1.708 0.192 0.727 0.833 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 9 5.683 1.417 0.494 0.675 0.875 0.750 CB 0.923 9 residues pruned to eliminate duplicates Z: 14 4.437 1.526 0.210 0.282 0.769 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 17 3.622 1.550 0.182 0.309 0.688 0.375 CB 0.888 17 residues pruned to eliminate duplicates Z: 6 2.229 1.560 -0.083 0.432 0.800 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 18 8.470 1.601 0.423 0.431 0.941 0.353 CA 1.029 18 residues pruned to eliminate duplicates Z: 15 9.807 1.691 0.209 0.548 1.000 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 5.439 1.379 0.761 0.403 0.833 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 11 9.949 1.683 0.371 0.643 1.000 1.000 CB 1.193 11 residues pruned to eliminate duplicates Z: 8 5.753 1.498 0.641 0.877 1.000 0.571 CB 0.643 8 residues pruned to eliminate duplicates Z: 9 5.644 1.400 0.421 0.760 0.875 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 6 5.865 1.636 0.409 0.752 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 18 17.328 1.822 0.660 0.570 0.941 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 30 18.758 1.778 0.667 0.580 0.897 0.621 CB 1.214 30 residues pruned to eliminate duplicates Z: 17 10.875 1.720 0.488 0.529 0.938 0.500 CB 1.102 6 residues pruned to eliminate duplicates Z: 10 8.782 1.574 0.939 0.744 0.778 0.778 CB 0.991 11 residues pruned to eliminate duplicates Z: 21 16.891 1.680 0.786 0.737 0.900 0.650 CB 1.130 37 residues pruned to eliminate duplicates Z: 20 15.907 1.770 0.708 0.616 0.895 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 11 9.436 1.651 0.799 0.671 0.800 0.600 CA 1.072 11 residues pruned to eliminate duplicates Z: 27 17.508 1.700 0.770 0.613 0.808 0.654 CA 1.269 27 residues pruned to eliminate duplicates Z: 13 15.874 1.785 0.772 0.715 0.917 0.500 CB 1.300 Z: 22 20.437 1.729 0.919 0.801 0.857 0.571 CB 1.205 35 residues pruned to eliminate duplicates Z: 30 28.855 1.793 1.014 0.697 0.931 0.552 CA 1.332 30 residues pruned to eliminate duplicates Z: 24 17.167 1.705 0.708 0.703 0.826 0.565 CB 1.236 24 residues pruned to eliminate duplicates Z: 9 8.149 1.627 0.650 0.745 0.750 0.625 N 1.149 9 residues pruned to eliminate duplicates Z: 7 7.365 1.755 0.553 0.812 0.833 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 10 8.133 1.693 0.315 0.620 1.000 0.333 CB 1.087 10 residues pruned to eliminate duplicates Z: 7 5.981 1.806 0.456 0.700 0.667 0.667 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 4.923 1.759 0.147 0.471 0.800 0.400 CB 1.405 6 residues pruned to eliminate duplicates Z: 9 3.979 1.611 0.262 0.393 0.750 0.375 CB 1.033 9 residues pruned to eliminate duplicates Z: 9 7.767 1.733 0.396 0.760 0.875 0.375 CB 1.030 19 residues pruned to eliminate duplicates Z: 10 10.358 1.613 0.432 0.850 1.000 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 16 7.779 1.653 0.406 0.538 0.800 0.667 CB 1.041 17 residues pruned to eliminate duplicates Z: 8 5.509 1.373 0.537 0.803 1.000 0.714 CB 0.757 8 residues pruned to eliminate duplicates Z: 11 8.422 1.691 0.429 0.664 1.000 0.700 CB 0.947 11 residues pruned to eliminate duplicates Z: 11 9.732 1.697 0.560 0.682 1.000 0.600 CB 0.984 13 residues pruned to eliminate duplicates Z: 16 11.389 1.666 0.416 0.667 1.000 0.600 CB 1.068 16 residues pruned to eliminate duplicates Z: 12 8.501 1.639 0.577 0.570 0.909 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 6.130 1.458 0.337 0.840 1.000 0.833 CA 0.959 7 residues pruned to eliminate duplicates Z: 15 5.633 1.491 0.461 0.558 0.714 0.429 CA 0.914 15 residues pruned to eliminate duplicates Z: 24 13.732 1.718 0.287 0.628 1.000 0.739 CA 1.148 24 residues pruned to eliminate duplicates Z: 24 9.687 1.632 0.283 0.553 0.870 0.565 CB 1.054 24 residues pruned to eliminate duplicates Z: 11 7.546 1.600 0.245 0.737 0.900 0.600 CA 1.076 11 residues pruned to eliminate duplicates Z: 12 8.543 1.641 0.451 0.562 0.909 0.727 CA 1.121 12 residues pruned to eliminate duplicates Z: 6 3.308 1.642 0.060 0.613 0.800 0.600 N 0.955 6 residues pruned to eliminate duplicates Z: 16 9.244 1.674 0.425 0.465 0.933 0.667 CB 1.111 16 residues pruned to eliminate duplicates Z: 38 15.736 1.750 0.508 0.480 0.865 0.595 CB 1.157 38 residues pruned to eliminate duplicates Z: 10 8.136 1.612 0.742 0.504 1.000 0.667 CB 0.963 10 residues pruned to eliminate duplicates Z: 33 12.669 1.672 0.343 0.501 0.875 0.531 CB 1.139 33 residues pruned to eliminate duplicates Z: 34 13.227 1.716 0.360 0.506 0.818 0.667 CB 1.199 34 residues pruned to eliminate duplicates Z: 12 11.755 1.814 0.338 0.570 1.000 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 26 13.275 1.725 0.461 0.449 0.960 0.480 CB 1.156 26 residues pruned to eliminate duplicates Z: 17 8.908 1.747 0.485 0.404 0.875 0.438 CB 1.086 17 residues pruned to eliminate duplicates Z: 11 8.265 1.809 0.236 0.475 1.000 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 36 14.652 1.727 0.594 0.500 0.829 0.571 CB 1.086 36 residues pruned to eliminate duplicates Z: 22 10.948 1.738 0.476 0.439 0.857 0.429 CB 1.157 22 residues pruned to eliminate duplicates Z: 27 16.462 1.746 0.615 0.594 0.885 0.654 CB 1.183 27 residues pruned to eliminate duplicates Z: 18 8.720 1.570 0.676 0.402 0.824 0.412 CB 1.082 18 residues pruned to eliminate duplicates Z: 16 7.247 1.751 0.515 0.415 0.800 0.533 CB 0.964 16 residues pruned to eliminate duplicates Z: 25 17.187 1.735 0.850 0.589 0.875 0.667 CB 1.147 25 residues pruned to eliminate duplicates Z: 32 15.206 1.752 0.759 0.516 0.839 0.677 CB 1.040 32 residues pruned to eliminate duplicates Z: 53 21.564 1.706 0.589 0.552 0.846 0.615 CB 1.240 53 residues pruned to eliminate duplicates Z: 38 19.245 1.662 0.595 0.552 0.919 0.541 CB 1.235 38 residues pruned to eliminate duplicates Z: 15 7.689 1.733 0.294 0.474 0.929 0.357 CB 1.013 15 residues pruned to eliminate duplicates Z: 25 19.096 1.771 0.630 0.611 0.917 0.833 CB 1.326 26 residues pruned to eliminate duplicates Z: 6 2.958 1.689 0.281 0.458 0.800 0.600 CB 0.797 6 residues pruned to eliminate duplicates Z: 24 18.728 1.740 0.615 0.652 0.913 0.783 CB 1.320 24 residues pruned to eliminate duplicates Z: 12 9.961 1.753 0.470 0.829 1.000 0.909 CB 0.877 12 residues pruned to eliminate duplicates Z: 13 12.787 1.680 0.781 0.830 1.000 0.750 CB 0.928 13 residues pruned to eliminate duplicates Z: 24 11.503 1.692 0.542 0.480 0.913 0.565 CB 1.027 36 residues pruned to eliminate duplicates Z: 11 11.677 1.862 0.422 0.824 1.000 0.800 CB 1.054 11 residues pruned to eliminate duplicates Z: 16 9.467 1.747 0.343 0.460 0.867 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 12 12.300 1.829 0.375 0.656 0.909 0.818 N 1.403 12 residues pruned to eliminate duplicates Z: 13 12.245 1.788 0.429 0.560 0.917 0.667 CA 1.425 13 residues pruned to eliminate duplicates Z: 13 11.606 1.789 0.223 0.850 1.000 0.917 CA 1.134 13 residues pruned to eliminate duplicates Z: 13 10.239 1.776 0.121 0.877 1.000 0.917 CA 1.078 13 residues pruned to eliminate duplicates Z: 23 15.844 1.768 0.488 0.778 0.818 0.636 CB 1.228 23 residues pruned to eliminate duplicates Z: 12 8.285 1.891 0.042 0.725 0.818 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 14 8.154 1.802 0.079 0.737 0.846 0.692 CB 1.111 14 residues pruned to eliminate duplicates Z: 24 14.973 1.745 0.405 0.756 0.870 0.696 CB 1.166 24 residues pruned to eliminate duplicates Z: 22 13.874 1.713 0.408 0.808 0.905 0.667 CB 1.061 22 residues pruned to eliminate duplicates Z: 21 17.326 1.736 0.447 0.864 1.000 0.800 CA 1.132 21 residues pruned to eliminate duplicates Z: 22 16.950 1.699 0.555 0.856 0.952 0.667 CB 1.084 22 residues pruned to eliminate duplicates Z: 19 14.548 1.806 0.523 0.720 0.778 0.667 CA 1.314 19 residues pruned to eliminate duplicates Z: 13 8.943 1.638 0.577 0.556 0.833 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 7.596 1.555 0.869 0.530 0.833 0.583 CA 0.879 13 residues pruned to eliminate duplicates Z: 7 6.221 1.778 0.407 0.697 0.667 0.667 CA 1.271 7 residues pruned to eliminate duplicates Z: 8 5.304 1.634 0.474 0.603 0.714 0.143 N 1.057 8 residues pruned to eliminate duplicates Z: 6 9.917 1.637 0.660 0.806 1.000 0.400 C 1.251 7 residues pruned to eliminate duplicates Z: 13 14.942 1.706 0.469 0.873 1.000 0.750 CB 1.253 13 residues pruned to eliminate duplicates Z: 15 12.427 1.712 0.567 0.696 0.857 0.500 CB 1.207 15 residues pruned to eliminate duplicates Z: 15 10.928 1.708 0.472 0.688 0.929 0.857 CB 1.053 15 residues pruned to eliminate duplicates Z: 17 10.845 1.634 0.612 0.592 0.938 0.562 CB 1.005 17 residues pruned to eliminate duplicates Z: 9 4.397 1.620 0.717 0.263 0.750 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 40 22.855 1.794 0.654 0.572 0.923 0.590 CB 1.247 48 residues pruned to eliminate duplicates Z: 9 8.343 1.652 0.563 0.859 0.875 0.750 CA 0.961 9 residues pruned to eliminate duplicates Z: 15 14.529 1.716 0.912 0.636 0.857 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 45 21.803 1.792 0.688 0.520 0.841 0.500 CB 1.268 45 residues pruned to eliminate duplicates Z: 11 14.166 1.905 0.562 0.766 1.000 0.500 CB 1.190 11 residues pruned to eliminate duplicates Z: 11 13.767 1.844 0.744 0.774 0.900 0.600 CB 1.181 11 residues pruned to eliminate duplicates Z: 33 20.354 1.862 0.499 0.571 0.938 0.656 CB 1.284 33 residues pruned to eliminate duplicates Z: 15 12.462 1.716 0.844 0.537 0.929 0.643 CB 1.093 15 residues pruned to eliminate duplicates Z: 45 26.595 1.836 0.601 0.551 0.932 0.659 CA 1.393 45 residues pruned to eliminate duplicates Z: 39 27.950 1.842 0.637 0.624 1.000 0.632 CB 1.338 39 residues pruned to eliminate duplicates Z: 37 21.992 1.864 0.626 0.567 0.917 0.639 CB 1.237 37 residues pruned to eliminate duplicates Z: 14 12.895 1.878 0.713 0.592 0.846 0.308 CB 1.203 14 residues pruned to eliminate duplicates Z: 34 23.837 1.837 0.493 0.607 0.939 0.667 CB 1.455 34 residues pruned to eliminate duplicates Z: 20 15.059 1.779 0.576 0.623 0.895 0.632 CB 1.226 20 residues pruned to eliminate duplicates Z: 39 25.627 1.853 0.710 0.585 0.921 0.711 CB 1.312 39 residues pruned to eliminate duplicates Z: 39 25.753 1.844 0.630 0.569 0.974 0.579 CB 1.336 39 residues pruned to eliminate duplicates Z: 40 21.422 1.799 0.579 0.567 0.897 0.615 CB 1.261 40 residues pruned to eliminate duplicates Z: 35 22.116 1.821 0.440 0.601 0.971 0.706 CB 1.353 35 residues pruned to eliminate duplicates Z: 20 14.880 1.865 0.440 0.462 0.947 0.526 CB 1.394 20 residues pruned to eliminate duplicates Z: 15 10.254 1.780 0.434 0.457 0.857 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 20 17.841 1.864 0.609 0.489 1.000 0.737 CB 1.381 20 residues pruned to eliminate duplicates Z: 20 19.063 1.876 0.692 0.523 0.947 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 20 13.868 1.838 0.403 0.433 0.947 0.579 CB 1.396 20 residues pruned to eliminate duplicates Z: 19 12.228 1.875 0.596 0.417 0.833 0.667 CB 1.261 19 residues pruned to eliminate duplicates Z: 35 16.980 1.795 0.692 0.485 0.882 0.618 CB 1.104 35 residues pruned to eliminate duplicates Z: 20 16.727 1.859 0.511 0.477 1.000 0.684 CB 1.399 20 residues pruned to eliminate duplicates Z: 23 16.338 1.801 0.444 0.444 0.955 0.500 CB 1.486 23 residues pruned to eliminate duplicates Z: 21 16.133 1.852 0.534 0.474 0.900 0.600 CB 1.449 21 residues pruned to eliminate duplicates Z: 21 18.017 1.838 0.619 0.510 0.950 0.700 CB 1.411 21 residues pruned to eliminate duplicates Z: 38 21.698 1.804 0.585 0.529 0.919 0.676 CB 1.320 38 residues pruned to eliminate duplicates Z: 19 16.329 1.891 0.635 0.450 0.944 0.667 CB 1.388 19 residues pruned to eliminate duplicates Z: 47 25.458 1.817 0.557 0.515 0.957 0.565 CB 1.366 47 residues pruned to eliminate duplicates Z: 19 19.259 1.900 0.699 0.455 1.000 0.611 CB 1.473 19 residues pruned to eliminate duplicates Z: 19 13.772 1.854 0.716 0.405 0.889 0.556 CB 1.268 19 residues pruned to eliminate duplicates Z: 25 14.859 1.781 0.570 0.412 0.917 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 33 21.668 1.814 0.759 0.472 0.906 0.625 CA 1.362 33 residues pruned to eliminate duplicates Z: 32 20.657 1.832 0.658 0.433 0.935 0.452 CB 1.399 32 residues pruned to eliminate duplicates Z: 49 24.396 1.786 0.633 0.526 0.917 0.542 CB 1.284 49 residues pruned to eliminate duplicates Z: 18 9.405 1.666 0.530 0.311 0.882 0.353 CA 1.251 18 residues pruned to eliminate duplicates Z: 14 7.608 1.783 0.321 0.291 0.846 0.308 CA 1.339 14 residues pruned to eliminate duplicates Z: 11 11.299 1.891 0.551 0.471 1.000 0.700 CA 1.254 11 residues pruned to eliminate duplicates Z: 10 10.526 1.961 0.498 0.507 1.000 0.667 CA 1.186 10 residues pruned to eliminate duplicates Z: 12 11.862 1.844 0.574 0.524 1.000 0.909 CA 1.204 12 residues pruned to eliminate duplicates Z: 10 12.554 1.988 0.682 0.498 1.000 0.667 CA 1.254 10 residues pruned to eliminate duplicates Z: 12 11.802 1.805 0.847 0.451 1.000 0.636 CA 1.123 12 residues pruned to eliminate duplicates Z: 13 15.287 1.737 0.886 0.680 1.000 0.833 CB 1.142 13 residues pruned to eliminate duplicates Z: 7 8.119 1.779 0.770 0.411 1.000 0.500 CB 1.155 8 residues pruned to eliminate duplicates Z: 6 3.236 1.487 0.763 0.348 0.800 0.600 CA 0.814 6 residues pruned to eliminate duplicates Z: 14 8.852 1.745 0.818 0.320 0.692 0.615 N 1.364 18 residues pruned to eliminate duplicates Z: 7 6.173 1.228 1.090 0.463 1.000 0.667 O 1.020 Z: 6 2.467 1.153 0.352 0.468 0.800 0.800 CB 0.914 Z: 7 4.110 1.330 0.849 0.315 0.833 0.333 CA 1.005 Z: 7 4.987 1.496 0.608 0.382 0.833 0.667 CA 1.152 Z: 7 4.720 1.573 0.260 0.336 1.000 0.333 CA 1.162 Z: 6 4.557 1.296 1.184 0.478 0.800 0.600 CB 0.920 Z: 7 3.767 1.307 0.822 0.412 0.667 0.333 O 1.062 7 residues pruned to eliminate duplicates Z: 29 16.270 1.758 0.699 0.472 0.893 0.679 CB 1.186 28 residues pruned to eliminate duplicates Z: 9 7.371 1.587 0.628 0.610 1.000 0.750 CB 0.908 9 residues pruned to eliminate duplicates Z: 43 24.337 1.784 0.563 0.608 0.976 0.714 CB 1.245 44 residues pruned to eliminate duplicates Z: 13 11.943 1.689 0.444 0.913 1.000 1.000 CB 1.001 13 residues pruned to eliminate duplicates Z: 25 15.904 1.745 0.490 0.723 0.875 0.750 CB 1.167 25 residues pruned to eliminate duplicates Z: 12 11.941 1.717 0.581 0.858 1.000 0.818 CB 0.977 12 residues pruned to eliminate duplicates Z: 12 14.972 1.729 0.632 0.911 1.000 0.909 CB 1.134 12 residues pruned to eliminate duplicates Z: 10 14.585 1.766 0.620 0.884 1.000 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 18 14.084 1.745 0.487 0.724 0.941 0.706 CB 1.143 18 residues pruned to eliminate duplicates Z: 19 16.368 1.704 0.502 0.712 1.000 0.667 CB 1.243 19 residues pruned to eliminate duplicates Z: 22 12.233 1.697 0.439 0.663 0.905 0.714 CB 1.039 22 residues pruned to eliminate duplicates Z: 20 16.162 1.720 0.646 0.731 0.895 0.474 CB 1.190 20 residues pruned to eliminate duplicates Z: 27 18.551 1.733 0.597 0.777 0.962 0.615 CB 1.070 27 residues pruned to eliminate duplicates Z: 45 23.124 1.807 0.647 0.608 0.932 0.636 CB 1.135 65 residues pruned to eliminate duplicates Z: 30 16.429 1.679 0.747 0.609 0.931 0.517 CB 1.007 30 residues pruned to eliminate duplicates Z: 30 17.724 1.665 0.681 0.760 0.931 0.724 CB 1.003 30 residues pruned to eliminate duplicates Z: 23 19.769 1.747 0.685 0.693 1.000 0.727 CA 1.200 23 residues pruned to eliminate duplicates Z: 22 17.164 1.652 0.714 0.766 1.000 0.619 CB 1.045 22 residues pruned to eliminate duplicates Z: 25 19.597 1.686 0.870 0.781 0.917 0.583 CB 1.081 25 residues pruned to eliminate duplicates Z: 26 19.887 1.766 0.546 0.810 1.000 0.680 CB 1.112 26 residues pruned to eliminate duplicates Z: 48 25.284 1.796 0.626 0.621 0.979 0.723 CB 1.151 48 residues pruned to eliminate duplicates Z: 31 16.215 1.725 0.535 0.614 0.933 0.467 CA 1.076 31 residues pruned to eliminate duplicates Z: 34 17.981 1.724 0.539 0.696 0.939 0.636 CB 1.051 34 residues pruned to eliminate duplicates Z: 25 12.309 1.702 0.317 0.550 1.000 0.583 CA 1.068 25 residues pruned to eliminate duplicates Z: 36 17.616 1.708 0.581 0.541 0.943 0.514 CB 1.123 36 residues pruned to eliminate duplicates Z: 7 3.355 1.716 -0.242 0.703 1.000 1.000 CA 0.876 7 residues pruned to eliminate duplicates Z: 79 25.095 1.750 0.542 0.535 0.897 0.577 CB 1.133 79 residues pruned to eliminate duplicates Z: 33 18.640 1.731 0.553 0.701 0.969 0.625 CB 1.053 33 residues pruned to eliminate duplicates Z: 15 7.272 1.659 0.199 0.561 0.929 0.571 CA 0.991 15 residues pruned to eliminate duplicates Z: 42 21.035 1.722 0.515 0.617 1.000 0.707 CB 1.127 42 residues pruned to eliminate duplicates Z: 24 12.085 1.704 0.350 0.451 1.000 0.652 CB 1.152 24 residues pruned to eliminate duplicates Z: 23 10.820 1.691 0.287 0.469 0.909 0.500 CA 1.203 23 residues pruned to eliminate duplicates Z: 58 24.260 1.726 0.620 0.632 0.930 0.579 CB 1.091 58 residues pruned to eliminate duplicates Z: 44 21.557 1.720 0.585 0.592 0.977 0.535 CA 1.130 65 residues pruned to eliminate duplicates Z: 34 13.348 1.736 0.286 0.502 0.909 0.545 CA 1.143 34 residues pruned to eliminate duplicates Z: 48 23.102 1.771 0.580 0.657 0.957 0.723 CB 1.087 48 residues pruned to eliminate duplicates Z: 15 7.941 1.614 0.633 0.476 0.857 0.429 CA 0.963 15 residues pruned to eliminate duplicates Z: 58 24.771 1.721 0.519 0.668 0.930 0.684 CB 1.156 58 residues pruned to eliminate duplicates Z: 57 24.000 1.736 0.534 0.658 0.911 0.679 CA 1.142 57 residues pruned to eliminate duplicates Z: 56 26.090 1.744 0.545 0.661 0.927 0.618 CB 1.213 56 residues pruned to eliminate duplicates Z: 17 10.243 1.746 0.219 0.509 0.938 0.688 CA 1.272 17 residues pruned to eliminate duplicates Z: 30 13.762 1.699 0.394 0.571 0.862 0.517 CB 1.169 30 residues pruned to eliminate duplicates Z: 9 6.945 1.874 0.199 0.394 0.875 0.375 CA 1.397 9 residues pruned to eliminate duplicates Z: 17 8.913 1.715 0.346 0.471 0.812 0.500 CA 1.223 17 residues pruned to eliminate duplicates Z: 10 6.140 1.848 0.153 0.360 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 58 25.333 1.722 0.574 0.624 0.947 0.579 CB 1.163 58 residues pruned to eliminate duplicates Z: 32 16.636 1.740 0.485 0.553 0.871 0.581 CA 1.261 32 residues pruned to eliminate duplicates Z: 26 15.565 1.692 0.524 0.540 0.960 0.680 CA 1.210 26 residues pruned to eliminate duplicates Z: 57 24.391 1.746 0.528 0.650 0.911 0.643 CB 1.166 57 residues pruned to eliminate duplicates Z: 16 10.331 1.617 0.463 0.632 0.933 0.667 CB 1.067 16 residues pruned to eliminate duplicates Z: 12 15.940 1.784 0.975 0.751 0.909 0.727 CA 1.200 12 residues pruned to eliminate duplicates Z: 16 16.605 1.621 0.934 0.587 1.000 0.667 N 1.258 16 residues pruned to eliminate duplicates Z: 14 15.083 1.734 0.776 0.803 1.000 0.846 CB 1.043 26 residues pruned to eliminate duplicates Z: 13 18.859 1.730 1.083 0.795 1.000 0.917 CB 1.167 13 residues pruned to eliminate duplicates Z: 51 21.942 1.666 0.702 0.594 0.860 0.620 CB 1.163 51 residues pruned to eliminate duplicates Z: 6 4.567 1.730 0.336 0.674 0.800 0.400 N 0.940 6 residues pruned to eliminate duplicates Z: 15 10.549 1.680 0.701 0.613 0.786 0.500 CB 1.128 15 residues pruned to eliminate duplicates Z: 12 13.276 1.862 0.751 0.672 0.909 0.455 CB 1.152 12 residues pruned to eliminate duplicates Z: 16 7.810 1.704 0.492 0.573 0.800 0.533 CA 0.924 16 residues pruned to eliminate duplicates Z: 13 10.024 1.819 0.505 0.597 0.833 0.500 CA 1.156 13 residues pruned to eliminate duplicates Z: 15 8.568 1.721 0.702 0.518 0.786 0.500 CA 0.977 15 residues pruned to eliminate duplicates Z: 24 13.300 1.705 0.785 0.480 0.739 0.391 CB 1.258 24 residues pruned to eliminate duplicates Z: 22 12.890 1.713 0.477 0.542 0.810 0.524 CA 1.318 22 residues pruned to eliminate duplicates Z: 13 10.745 1.724 0.715 0.570 0.833 0.583 CA 1.176 13 residues pruned to eliminate duplicates Z: 17 18.021 1.744 0.775 0.724 0.938 0.438 CA 1.268 17 residues pruned to eliminate duplicates Z: 13 7.014 1.616 0.726 0.414 0.667 0.333 N 1.191 13 residues pruned to eliminate duplicates Z: 13 13.338 1.665 0.949 0.627 0.917 0.417 CB 1.149 13 residues pruned to eliminate duplicates Z: 24 12.452 1.655 0.724 0.476 0.783 0.391 CB 1.192 24 residues pruned to eliminate duplicates Z: 19 6.900 1.620 0.578 0.473 0.611 0.333 N 1.070 25 residues pruned to eliminate duplicates Z: 10 6.943 1.593 0.508 0.579 0.778 0.222 CB 1.148 10 residues pruned to eliminate duplicates Z: 13 7.662 1.708 0.650 0.497 0.667 0.500 N 1.180 13 residues pruned to eliminate duplicates Z: 11 4.996 1.573 0.165 0.337 0.800 0.500 CB 1.288 6 residues pruned to eliminate duplicates Z: 9 7.727 1.647 0.352 0.862 1.000 0.875 CA 0.901 23 residues pruned to eliminate duplicates Z: 18 11.791 1.675 0.420 0.734 0.882 0.647 CA 1.104 18 residues pruned to eliminate duplicates Z: 24 7.261 1.656 0.586 0.189 0.696 0.478 CB 1.202 31 residues pruned to eliminate duplicates 6 1.606 1.293 0.506 0.396 1.000 0.600 CA 0.412 ? Z: 6 2.675 1.285 0.332 0.373 1.000 0.800 CB 0.801 6 residues pruned to eliminate duplicates Z: 11 9.282 1.562 1.254 0.615 0.800 0.700 CB 0.935 11 residues pruned to eliminate duplicates Z: 12 11.633 1.514 0.936 0.653 0.909 0.818 CB 1.142 10 residues pruned to eliminate duplicates Z: 14 10.009 1.576 0.602 0.644 0.923 0.615 CB 1.041 9 residues pruned to eliminate duplicates Z: 12 8.812 1.645 0.504 0.760 0.909 0.818 CB 0.937 12 residues pruned to eliminate duplicates 8 1.428 1.434 0.073 0.229 0.857 0.429 CB 0.562 ? Z: 6 3.738 1.472 0.416 0.500 1.000 0.400 CA 0.802 6 residues pruned to eliminate duplicates Z: 13 10.990 1.579 0.421 0.694 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 13 11.033 1.574 0.418 0.685 1.000 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 17 8.822 1.563 0.208 0.613 0.938 0.750 CB 1.120 17 residues pruned to eliminate duplicates Z: 14 9.338 1.538 0.236 0.774 1.000 0.846 CB 1.070 14 residues pruned to eliminate duplicates Z: 19 10.278 1.566 0.422 0.556 0.944 0.556 CB 1.091 19 residues pruned to eliminate duplicates Z: 9 7.838 1.591 0.424 0.687 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 12 11.004 1.635 0.305 0.785 1.000 0.727 CB 1.210 12 residues pruned to eliminate duplicates Z: 22 7.266 1.598 0.512 0.324 0.810 0.524 CB 0.983 22 residues pruned to eliminate duplicates Z: 10 3.321 1.606 0.395 0.235 0.889 0.222 CB 0.756 Z: 16 14.155 1.708 0.433 0.860 0.933 0.733 CB 1.177 14 residues pruned to eliminate duplicates Z: 13 14.244 1.738 0.384 0.897 1.000 0.917 CA 1.223 13 residues pruned to eliminate duplicates Z: 11 12.391 1.711 0.812 0.793 0.900 0.900 CB 1.086 11 residues pruned to eliminate duplicates Z: 44 15.600 1.744 0.435 0.459 0.930 0.558 CB 1.065 54 residues pruned to eliminate duplicates Z: 7 8.691 1.778 0.786 0.782 0.833 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 14 14.941 1.737 0.903 0.713 0.923 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 11 15.481 1.771 0.774 0.802 1.000 0.700 CA 1.197 11 residues pruned to eliminate duplicates Z: 16 11.447 1.707 0.532 0.757 0.933 0.667 CB 0.963 16 residues pruned to eliminate duplicates Z: 7 3.686 1.620 0.575 0.474 0.833 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 15 12.763 1.746 0.756 0.416 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 14 6.887 1.604 0.305 0.414 0.923 0.615 CB 1.081 14 residues pruned to eliminate duplicates Z: 14 16.256 1.747 0.992 0.886 0.923 0.615 CB 1.012 14 residues pruned to eliminate duplicates Z: 14 8.409 1.583 0.707 0.424 1.000 0.615 CB 0.934 14 residues pruned to eliminate duplicates Z: 18 13.923 1.657 0.958 0.427 0.882 0.706 CB 1.273 18 residues pruned to eliminate duplicates Z: 46 13.292 1.724 0.462 0.402 0.844 0.511 CB 1.032 54 residues pruned to eliminate duplicates Z: 13 6.905 1.594 0.055 0.720 0.917 0.500 CB 1.060 13 residues pruned to eliminate duplicates Z: 37 15.407 1.667 0.560 0.450 0.861 0.528 CB 1.206 44 residues pruned to eliminate duplicates Z: 11 9.333 1.613 0.163 0.767 1.000 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 27 11.073 1.709 0.260 0.507 0.885 0.577 CB 1.132 27 residues pruned to eliminate duplicates Z: 25 11.622 1.813 0.126 0.490 0.958 0.542 CB 1.225 25 residues pruned to eliminate duplicates Z: 27 12.260 1.802 0.232 0.391 0.962 0.538 CB 1.263 27 residues pruned to eliminate duplicates Z: 33 13.779 1.733 0.498 0.455 0.844 0.594 CB 1.165 33 residues pruned to eliminate duplicates Z: 25 13.397 1.767 0.446 0.476 1.000 0.542 CB 1.096 25 residues pruned to eliminate duplicates Z: 25 12.393 1.805 0.320 0.511 0.958 0.500 CB 1.095 25 residues pruned to eliminate duplicates Z: 24 10.856 1.836 0.215 0.463 0.957 0.609 CB 1.102 24 residues pruned to eliminate duplicates Z: 39 17.544 1.852 0.325 0.518 0.947 0.658 CB 1.202 39 residues pruned to eliminate duplicates Z: 41 15.397 1.796 0.323 0.519 0.925 0.650 CB 1.087 41 residues pruned to eliminate duplicates Z: 31 14.215 1.800 0.305 0.482 0.967 0.633 CB 1.164 31 residues pruned to eliminate duplicates Z: 36 16.573 1.851 0.373 0.504 0.886 0.657 CB 1.240 36 residues pruned to eliminate duplicates Z: 34 20.786 1.892 0.524 0.562 0.970 0.667 CB 1.219 34 residues pruned to eliminate duplicates Z: 39 17.576 1.825 0.401 0.532 0.868 0.605 CB 1.245 39 residues pruned to eliminate duplicates Z: 12 14.617 1.894 0.698 0.798 0.909 0.818 CB 1.161 15 residues pruned to eliminate duplicates Z: 7 3.401 1.481 0.482 0.367 0.833 0.667 CA 0.876 7 residues pruned to eliminate duplicates Z: 38 22.862 1.859 0.558 0.598 0.919 0.649 CB 1.286 39 residues pruned to eliminate duplicates Z: 6 4.428 1.607 0.307 0.404 1.000 0.600 CA 1.043 6 residues pruned to eliminate duplicates Z: 13 15.451 1.948 0.717 0.646 0.833 0.750 CB 1.396 13 residues pruned to eliminate duplicates Z: 13 16.291 1.906 0.797 0.824 0.917 0.833 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 4.046 1.540 0.773 0.409 1.000 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 38 17.024 1.790 0.448 0.467 0.892 0.568 CB 1.252 38 residues pruned to eliminate duplicates Z: 11 6.206 1.794 0.396 0.290 0.800 0.300 CB 1.240 11 residues pruned to eliminate duplicates Z: 41 17.988 1.825 0.501 0.516 0.875 0.600 CB 1.168 41 residues pruned to eliminate duplicates Z: 9 6.689 1.545 0.674 0.443 1.000 0.625 CA 0.970 9 residues pruned to eliminate duplicates Z: 14 15.322 1.743 0.843 0.710 0.923 0.692 CB 1.185 15 residues pruned to eliminate duplicates Z: 13 15.921 1.669 0.715 0.828 1.000 0.750 CA 1.209 14 residues pruned to eliminate duplicates Z: 11 17.302 1.774 0.937 0.878 0.900 0.800 N 1.284 11 residues pruned to eliminate duplicates Z: 12 15.037 1.647 0.870 0.820 1.000 1.000 CA 1.115 12 residues pruned to eliminate duplicates Z: 12 19.656 1.736 0.986 0.897 1.000 0.818 CA 1.231 13 residues pruned to eliminate duplicates Z: 14 14.708 1.649 0.837 0.816 0.923 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 13 15.665 1.668 0.770 0.763 1.000 0.750 CA 1.213 13 residues pruned to eliminate duplicates Z: 14 13.522 1.705 0.682 0.727 0.923 0.769 N 1.155 12 residues pruned to eliminate duplicates Z: 14 16.649 1.714 0.782 0.807 0.923 0.692 CA 1.254 14 residues pruned to eliminate duplicates Z: 13 12.773 1.574 0.852 0.782 1.000 0.667 CB 0.987 13 residues pruned to eliminate duplicates Z: 22 18.443 1.731 0.733 0.718 0.857 0.429 CB 1.285 22 residues pruned to eliminate duplicates Z: 27 17.521 1.705 0.896 0.651 0.846 0.577 CB 1.091 27 residues pruned to eliminate duplicates Z: 37 21.753 1.797 0.793 0.605 0.861 0.556 CB 1.182 13 residues pruned to eliminate duplicates Z: 11 5.255 1.599 0.240 0.687 0.800 0.400 CB 0.883 11 residues pruned to eliminate duplicates Z: 16 9.451 1.718 0.620 0.543 0.733 0.400 CB 1.147 16 residues pruned to eliminate duplicates Z: 21 17.375 1.750 0.659 0.656 0.900 0.500 CB 1.286 21 residues pruned to eliminate duplicates Z: 21 16.854 1.745 0.724 0.677 0.900 0.550 CB 1.183 21 residues pruned to eliminate duplicates Z: 13 7.665 1.581 0.213 0.586 0.917 0.583 CA 1.158 13 residues pruned to eliminate duplicates Z: 19 6.300 1.590 0.400 0.344 0.667 0.444 CB 1.185 19 residues pruned to eliminate duplicates Z: 22 13.703 1.652 0.721 0.585 0.810 0.524 CB 1.197 22 residues pruned to eliminate duplicates Z: 23 18.584 1.731 0.755 0.621 0.909 0.636 CB 1.280 23 residues pruned to eliminate duplicates Z: 22 9.595 1.578 0.544 0.421 0.762 0.476 CB 1.225 22 residues pruned to eliminate duplicates Z: 9 3.460 1.317 0.498 0.321 0.875 0.250 CB 0.863 14 residues pruned to eliminate duplicates Z: 8 4.632 1.625 0.230 0.386 1.000 0.429 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 5.529 1.555 0.191 0.502 1.000 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 10 4.762 1.627 0.107 0.447 0.889 0.667 N 1.047 10 residues pruned to eliminate duplicates Z: 10 4.892 1.449 0.424 0.537 0.889 0.667 CB 0.857 10 residues pruned to eliminate duplicates Z: 14 6.385 1.605 0.436 0.367 0.846 0.538 CB 1.048 14 residues pruned to eliminate duplicates Z: 21 11.421 1.701 0.372 0.422 0.900 0.700 CB 1.319 21 residues pruned to eliminate duplicates Z: 10 6.778 1.535 0.461 0.401 1.000 0.556 N 1.119 10 residues pruned to eliminate duplicates Z: 19 10.051 1.701 0.419 0.459 0.833 0.667 CA 1.228 19 residues pruned to eliminate duplicates Z: 26 11.928 1.691 0.370 0.398 0.920 0.600 CA 1.246 26 residues pruned to eliminate duplicates Z: 20 14.932 1.754 0.517 0.500 0.947 0.684 CB 1.358 21 residues pruned to eliminate duplicates Z: 6 3.344 1.436 0.525 0.376 0.800 0.200 N 0.975 6 residues pruned to eliminate duplicates Z: 12 6.312 1.661 0.350 0.478 0.727 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 19 9.538 1.640 0.603 0.425 0.889 0.667 CA 1.040 15 residues pruned to eliminate duplicates 7 1.651 1.486 0.422 0.454 1.000 0.833 CB 0.335 ? Z: 7 5.153 1.614 0.389 0.512 1.000 0.833 CA 0.927 9 residues pruned to eliminate duplicates Z: 6 2.962 1.386 0.546 0.461 1.000 0.400 CB 0.644 6 residues pruned to eliminate duplicates Z: 8 4.688 1.782 0.654 0.253 0.857 0.714 CB 0.931 9 residues pruned to eliminate duplicates 6 1.929 1.453 0.300 0.100 0.800 0.000 N 0.952 ? Z: 6 3.602 1.528 0.637 0.183 0.800 0.400 CA 1.179 Z: 6 2.750 1.365 0.330 0.408 1.000 0.400 CB 0.746 6 residues pruned to eliminate duplicates Z: 25 13.396 1.657 0.477 0.533 0.917 0.542 CB 1.180 25 residues pruned to eliminate duplicates Z: 18 9.696 1.723 0.366 0.509 0.765 0.471 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 9.130 1.727 0.240 0.588 0.875 0.688 CB 1.119 17 residues pruned to eliminate duplicates Z: 25 12.042 1.636 0.558 0.473 0.833 0.625 CB 1.190 25 residues pruned to eliminate duplicates Z: 21 12.841 1.732 0.516 0.581 0.950 0.550 CB 1.065 21 residues pruned to eliminate duplicates Z: 30 15.984 1.628 0.640 0.534 0.897 0.552 CB 1.199 28 residues pruned to eliminate duplicates Z: 13 14.101 1.591 0.889 0.781 1.000 0.750 CB 1.058 16 residues pruned to eliminate duplicates Z: 14 15.072 1.606 0.679 0.783 1.000 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 25 11.227 1.700 0.446 0.469 0.875 0.542 CB 1.100 25 residues pruned to eliminate duplicates Z: 14 11.515 1.678 0.621 0.680 0.846 0.692 CB 1.176 14 residues pruned to eliminate duplicates Z: 15 13.552 1.671 0.653 0.607 0.929 0.571 CB 1.276 15 residues pruned to eliminate duplicates Z: 25 12.323 1.657 0.536 0.518 0.875 0.625 CB 1.109 25 residues pruned to eliminate duplicates Z: 26 14.766 1.667 0.591 0.516 0.920 0.440 CA 1.191 26 residues pruned to eliminate duplicates Z: 30 10.500 1.625 0.546 0.508 0.828 0.483 CB 0.930 30 residues pruned to eliminate duplicates Z: 7 3.852 1.405 0.798 0.488 1.000 0.500 CB 0.630 6 residues pruned to eliminate duplicates Z: 7 4.469 1.577 0.349 0.729 0.833 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 20 15.786 1.678 0.411 0.838 1.000 0.684 CB 1.143 18 residues pruned to eliminate duplicates Z: 9 6.593 1.516 0.596 0.781 0.875 0.625 CB 0.859 9 residues pruned to eliminate duplicates Z: 11 5.958 1.491 0.566 0.686 0.900 0.600 CB 0.756 10 residues pruned to eliminate duplicates Z: 8 7.398 1.589 0.603 0.850 1.000 0.714 CB 0.813 9 residues pruned to eliminate duplicates Z: 9 3.734 1.541 0.487 0.568 0.875 0.375 CB 0.617 7 residues pruned to eliminate duplicates Z: 7 3.857 1.687 0.401 0.628 0.667 0.333 CB 0.887 7 residues pruned to eliminate duplicates Z: 9 10.033 1.693 0.244 0.800 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 11 7.557 1.611 0.220 0.618 0.900 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 11 6.312 1.660 0.174 0.556 0.800 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 11 9.138 1.694 0.223 0.633 1.000 0.800 CB 1.232 11 residues pruned to eliminate duplicates Z: 10 7.233 1.664 0.104 0.590 1.000 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 11 6.953 1.640 0.075 0.565 1.000 0.800 CA 1.171 11 residues pruned to eliminate duplicates Z: 11 8.666 1.624 0.338 0.533 1.000 0.800 CB 1.221 11 residues pruned to eliminate duplicates Z: 23 10.683 1.683 0.683 0.425 0.909 0.500 CB 0.956 23 residues pruned to eliminate duplicates Z: 21 7.931 1.746 0.494 0.413 0.850 0.550 CB 0.876 21 residues pruned to eliminate duplicates Z: 22 9.779 1.705 0.502 0.475 0.905 0.619 CB 0.944 22 residues pruned to eliminate duplicates Z: 13 10.379 1.721 0.604 0.607 1.000 0.750 CB 0.980 13 residues pruned to eliminate duplicates Z: 16 11.973 1.808 0.708 0.500 0.933 0.533 CB 1.073 16 residues pruned to eliminate duplicates Z: 17 11.970 1.804 0.703 0.493 0.875 0.625 CB 1.121 17 residues pruned to eliminate duplicates Z: 16 11.810 1.810 0.661 0.475 0.933 0.800 CB 1.114 16 residues pruned to eliminate duplicates Z: 17 11.237 1.748 0.589 0.613 0.875 0.688 CB 1.039 17 residues pruned to eliminate duplicates Z: 17 10.705 1.748 0.591 0.458 0.875 0.562 CB 1.147 17 residues pruned to eliminate duplicates Z: 15 9.999 1.790 0.523 0.493 0.929 0.786 CB 1.063 15 residues pruned to eliminate duplicates Z: 20 10.423 1.705 0.687 0.418 0.895 0.579 CB 1.013 20 residues pruned to eliminate duplicates Z: 21 12.341 1.741 0.714 0.507 0.900 0.650 CB 1.021 21 residues pruned to eliminate duplicates Z: 28 10.800 1.640 0.515 0.459 0.852 0.593 CB 1.024 28 residues pruned to eliminate duplicates Z: 21 8.880 1.623 0.406 0.412 0.900 0.600 CB 1.060 21 residues pruned to eliminate duplicates Z: 19 12.777 1.779 0.737 0.562 0.833 0.667 CB 1.102 19 residues pruned to eliminate duplicates Z: 18 11.430 1.769 0.661 0.462 0.941 0.529 CB 1.042 18 residues pruned to eliminate duplicates Z: 21 10.979 1.689 0.511 0.530 0.900 0.650 CB 1.038 21 residues pruned to eliminate duplicates Z: 28 16.958 1.720 0.646 0.606 0.926 0.741 CB 1.126 29 residues pruned to eliminate duplicates Z: 13 12.792 1.718 0.544 0.923 1.000 1.000 CB 0.978 13 residues pruned to eliminate duplicates Z: 20 9.083 1.679 0.686 0.686 1.000 0.842 CB 0.620 19 residues pruned to eliminate duplicates Z: 10 10.325 1.680 0.715 0.889 1.000 1.000 CB 0.860 11 residues pruned to eliminate duplicates Z: 14 13.169 1.701 0.625 0.919 1.000 0.769 CB 0.931 14 residues pruned to eliminate duplicates Z: 11 7.363 1.614 0.572 0.861 1.000 0.800 CB 0.674 11 residues pruned to eliminate duplicates Z: 10 9.097 1.724 0.727 0.761 1.000 0.556 CB 0.807 10 residues pruned to eliminate duplicates Z: 14 8.716 1.557 0.687 0.622 1.000 0.615 CB 0.820 9 residues pruned to eliminate duplicates Z: 14 10.918 1.672 0.793 0.843 1.000 0.538 CB 0.752 14 residues pruned to eliminate duplicates Z: 21 7.973 1.500 0.404 0.528 0.800 0.500 N 1.029 17 residues pruned to eliminate duplicates Z: 13 12.658 1.696 0.658 0.853 1.000 0.750 CB 0.960 13 residues pruned to eliminate duplicates Z: 18 8.795 1.596 0.288 0.546 0.882 0.471 N 1.125 26 residues pruned to eliminate duplicates Z: 11 6.756 1.491 0.356 0.657 0.900 0.500 CA 1.015 11 residues pruned to eliminate duplicates Z: 14 5.186 1.394 0.743 0.475 0.769 0.231 N 0.788 14 residues pruned to eliminate duplicates Z: 10 3.586 1.498 0.536 0.386 0.667 0.222 N 0.880 10 residues pruned to eliminate duplicates Z: 14 9.715 1.649 0.549 0.592 0.846 0.462 N 1.141 14 residues pruned to eliminate duplicates Z: 26 14.249 1.746 0.382 0.526 0.880 0.520 N 1.308 26 residues pruned to eliminate duplicates Z: 11 6.907 1.561 0.390 0.541 0.800 0.300 N 1.208 11 residues pruned to eliminate duplicates Z: 16 9.675 1.734 0.458 0.351 0.867 0.267 CA 1.339 16 residues pruned to eliminate duplicates Z: 41 20.929 1.728 0.487 0.566 0.875 0.475 N 1.380 41 residues pruned to eliminate duplicates Z: 23 11.180 1.786 0.416 0.473 0.773 0.364 N 1.253 23 residues pruned to eliminate duplicates Z: 35 20.678 1.756 0.519 0.549 0.971 0.529 CB 1.305 35 residues pruned to eliminate duplicates Z: 40 20.470 1.781 0.516 0.535 0.872 0.564 CB 1.345 40 residues pruned to eliminate duplicates Z: 31 15.199 1.698 0.522 0.451 0.933 0.400 CB 1.209 31 residues pruned to eliminate duplicates Z: 30 15.654 1.748 0.537 0.517 0.793 0.517 CB 1.342 30 residues pruned to eliminate duplicates Z: 12 12.943 1.748 0.655 0.642 0.909 0.545 N 1.299 12 residues pruned to eliminate duplicates Z: 21 9.108 1.695 0.247 0.413 0.900 0.450 CB 1.173 21 residues pruned to eliminate duplicates Z: 28 18.828 1.760 0.533 0.537 0.963 0.556 N 1.345 28 residues pruned to eliminate duplicates Z: 11 10.093 1.861 0.650 0.601 0.700 0.600 N 1.348 11 residues pruned to eliminate duplicates Z: 30 16.598 1.763 0.401 0.563 0.897 0.552 CB 1.309 30 residues pruned to eliminate duplicates Z: 43 17.044 1.735 0.440 0.517 0.833 0.548 CB 1.242 43 residues pruned to eliminate duplicates Z: 11 9.005 1.802 0.439 0.601 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 34 16.143 1.683 0.520 0.416 0.939 0.394 CB 1.276 34 residues pruned to eliminate duplicates Z: 30 17.347 1.727 0.493 0.484 0.966 0.414 CB 1.315 30 residues pruned to eliminate duplicates Z: 23 12.041 1.713 0.384 0.474 0.909 0.682 CB 1.222 23 residues pruned to eliminate duplicates Z: 18 9.714 1.677 0.367 0.464 0.941 0.647 CB 1.132 18 residues pruned to eliminate duplicates Z: 17 4.047 1.489 0.132 0.311 0.750 0.375 CB 0.986 17 residues pruned to eliminate duplicates Z: 20 12.012 1.707 0.436 0.527 0.895 0.474 CB 1.223 20 residues pruned to eliminate duplicates Z: 29 14.030 1.712 0.344 0.486 0.929 0.464 CB 1.258 29 residues pruned to eliminate duplicates Z: 41 14.955 1.669 0.463 0.427 0.800 0.350 CB 1.305 41 residues pruned to eliminate duplicates Z: 19 13.354 1.650 0.624 0.505 0.833 0.667 CB 1.404 19 residues pruned to eliminate duplicates Z: 42 19.297 1.694 0.574 0.505 0.878 0.537 CA 1.281 42 residues pruned to eliminate duplicates Z: 23 13.776 1.703 0.539 0.546 0.818 0.636 N 1.310 23 residues pruned to eliminate duplicates Z: 20 12.345 1.643 0.739 0.545 0.789 0.421 CB 1.202 20 residues pruned to eliminate duplicates Z: 26 24.922 1.780 0.815 0.670 0.920 0.680 CA 1.434 26 residues pruned to eliminate duplicates Z: 25 17.709 1.764 0.601 0.601 0.917 0.583 CA 1.268 25 residues pruned to eliminate duplicates Z: 18 16.492 1.826 0.679 0.532 0.882 0.706 CA 1.432 18 residues pruned to eliminate duplicates Z: 22 15.899 1.755 0.552 0.583 0.857 0.619 CA 1.372 22 residues pruned to eliminate duplicates Z: 16 10.489 1.659 0.553 0.552 0.733 0.333 N 1.363 16 residues pruned to eliminate duplicates Z: 15 12.479 1.710 0.533 0.640 0.929 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 21 18.690 1.756 0.598 0.572 0.950 0.650 N 1.463 21 residues pruned to eliminate duplicates Z: 20 16.850 1.786 0.685 0.559 0.895 0.526 CA 1.356 20 residues pruned to eliminate duplicates Z: 20 14.239 1.780 0.507 0.505 0.842 0.632 CA 1.438 20 residues pruned to eliminate duplicates Z: 23 18.192 1.820 0.579 0.536 0.955 0.682 CA 1.365 23 residues pruned to eliminate duplicates Z: 15 15.082 1.849 0.752 0.644 0.857 0.714 CA 1.269 15 residues pruned to eliminate duplicates Z: 8 11.576 1.933 0.804 0.565 0.857 0.429 CA 1.375 8 residues pruned to eliminate duplicates Z: 13 19.363 1.880 0.984 0.708 0.917 0.500 CA 1.354 13 residues pruned to eliminate duplicates Z: 13 13.792 1.870 0.625 0.688 0.917 0.500 CA 1.202 13 residues pruned to eliminate duplicates Z: 9 12.005 1.975 0.717 0.643 1.000 0.375 CA 1.095 9 residues pruned to eliminate duplicates Z: 13 13.097 1.785 0.671 0.650 1.000 0.500 CA 1.102 13 residues pruned to eliminate duplicates Z: 22 21.769 1.781 0.717 0.751 0.952 0.571 CA 1.304 22 residues pruned to eliminate duplicates Z: 19 18.602 1.807 0.432 0.798 1.000 0.667 CB 1.305 19 residues pruned to eliminate duplicates Z: 18 13.528 1.802 0.316 0.735 0.882 0.412 CB 1.269 18 residues pruned to eliminate duplicates Z: 15 11.104 1.850 0.173 0.780 0.929 0.500 CA 1.150 15 residues pruned to eliminate duplicates Z: 28 14.720 1.769 0.473 0.658 0.778 0.630 CB 1.207 28 residues pruned to eliminate duplicates Z: 16 6.950 1.630 0.793 0.531 0.733 0.533 CB 0.812 16 residues pruned to eliminate duplicates Z: 24 12.431 1.651 0.715 0.527 0.826 0.565 CB 1.078 24 residues pruned to eliminate duplicates Z: 9 9.609 1.670 0.443 0.732 1.000 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 9.645 1.722 0.704 0.549 0.875 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 10 10.372 1.727 0.805 0.494 0.889 0.444 CA 1.255 10 residues pruned to eliminate duplicates Z: 8 5.296 1.503 0.660 0.544 0.857 0.714 CA 0.896 8 residues pruned to eliminate duplicates Z: 7 5.360 1.589 0.619 0.566 0.667 0.667 C 1.197 7 residues pruned to eliminate duplicates Z: 8 8.936 1.657 0.655 0.615 0.857 0.429 CB 1.289 8 residues pruned to eliminate duplicates Z: 29 18.431 1.796 0.457 0.630 1.000 0.857 CB 1.178 29 residues pruned to eliminate duplicates Z: 12 10.070 1.705 0.376 0.578 1.000 0.909 CB 1.201 12 residues pruned to eliminate duplicates Z: 20 12.029 1.760 0.427 0.544 0.947 0.947 CB 1.111 20 residues pruned to eliminate duplicates Z: 18 11.439 1.744 0.404 0.572 0.882 0.882 CA 1.198 18 residues pruned to eliminate duplicates Z: 18 14.824 1.804 0.364 0.621 1.000 0.941 CB 1.302 18 residues pruned to eliminate duplicates Z: 42 19.910 1.776 0.405 0.577 0.951 0.634 CB 1.216 42 residues pruned to eliminate duplicates Z: 24 16.551 1.765 0.525 0.536 1.000 0.783 CA 1.237 24 residues pruned to eliminate duplicates Z: 19 17.847 1.724 0.595 0.672 0.944 0.722 N 1.383 19 residues pruned to eliminate duplicates Z: 34 16.840 1.742 0.530 0.489 0.909 0.667 CB 1.223 34 residues pruned to eliminate duplicates Z: 34 22.498 1.781 0.609 0.599 0.970 0.667 CB 1.282 34 residues pruned to eliminate duplicates Z: 15 21.332 1.890 0.603 0.803 1.000 0.786 CA 1.444 15 residues pruned to eliminate duplicates Z: 36 18.403 1.765 0.510 0.565 0.886 0.771 CB 1.238 36 residues pruned to eliminate duplicates Z: 27 21.811 1.703 0.587 0.732 0.962 0.654 CB 1.336 27 residues pruned to eliminate duplicates Z: 17 19.568 1.825 0.565 0.750 1.000 0.750 CA 1.370 17 residues pruned to eliminate duplicates Z: 35 20.804 1.821 0.606 0.567 0.941 0.824 CB 1.214 35 residues pruned to eliminate duplicates Z: 16 16.240 1.744 0.534 0.802 0.933 0.600 CA 1.290 16 residues pruned to eliminate duplicates Z: 18 15.945 1.754 0.511 0.644 0.941 0.706 CB 1.356 18 residues pruned to eliminate duplicates Z: 28 17.801 1.822 0.412 0.590 1.000 0.741 CB 1.222 28 residues pruned to eliminate duplicates Z: 29 21.586 1.800 0.559 0.613 0.929 0.536 CA 1.407 29 residues pruned to eliminate duplicates Z: 57 23.247 1.731 0.531 0.524 0.929 0.696 CB 1.233 62 residues pruned to eliminate duplicates Z: 12 12.691 1.890 0.470 0.554 0.818 0.545 CB 1.596 12 residues pruned to eliminate duplicates Z: 41 26.582 1.820 0.598 0.579 0.975 0.675 CB 1.374 41 residues pruned to eliminate duplicates Z: 17 11.273 1.690 0.606 0.473 0.812 0.438 CB 1.313 17 residues pruned to eliminate duplicates Z: 49 23.887 1.780 0.525 0.611 0.979 0.667 CB 1.168 49 residues pruned to eliminate duplicates Z: 30 25.139 1.787 0.777 0.698 1.000 0.724 CA 1.227 30 residues pruned to eliminate duplicates Z: 36 20.002 1.691 0.656 0.521 0.914 0.571 CB 1.294 36 residues pruned to eliminate duplicates Z: 26 22.601 1.888 0.693 0.656 0.880 0.560 CB 1.390 26 residues pruned to eliminate duplicates Z: 42 30.116 1.778 0.734 0.683 0.951 0.780 CA 1.355 46 residues pruned to eliminate duplicates Z: 16 16.643 1.813 0.569 0.784 0.933 0.667 CA 1.261 16 residues pruned to eliminate duplicates Z: 12 14.045 1.894 0.440 0.671 1.000 0.545 CA 1.325 12 residues pruned to eliminate duplicates Z: 43 28.431 1.772 0.563 0.708 1.000 0.738 CB 1.312 43 residues pruned to eliminate duplicates Z: 12 10.776 1.770 0.722 0.618 0.818 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 14 12.281 1.692 0.656 0.554 0.923 0.692 CA 1.248 13 residues pruned to eliminate duplicates Z: 6 4.579 1.451 0.936 0.413 0.800 0.600 CA 0.998 6 residues pruned to eliminate duplicates Z: 11 12.143 1.797 0.718 0.675 0.800 0.800 CA 1.323 12 residues pruned to eliminate duplicates Z: 6 4.390 1.440 0.893 0.309 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 13 14.758 1.717 0.731 0.717 1.000 1.000 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 14.634 1.778 0.841 0.709 1.000 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 12 12.300 1.835 0.720 0.676 0.818 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 17 12.450 1.700 0.866 0.526 0.750 0.562 CB 1.275 17 residues pruned to eliminate duplicates Z: 14 11.700 1.628 0.609 0.652 0.846 0.615 CB 1.271 14 residues pruned to eliminate duplicates Z: 25 17.195 1.678 0.641 0.712 0.833 0.583 CB 1.262 25 residues pruned to eliminate duplicates Z: 12 12.581 1.625 0.876 0.816 0.818 0.545 CA 1.156 12 residues pruned to eliminate duplicates Z: 27 17.723 1.708 0.667 0.578 0.885 0.654 CB 1.281 27 residues pruned to eliminate duplicates Z: 16 9.674 1.656 0.243 0.491 0.933 0.600 CB 1.312 16 residues pruned to eliminate duplicates Z: 28 19.506 1.693 0.835 0.626 0.852 0.519 CB 1.260 28 residues pruned to eliminate duplicates Z: 10 8.365 1.554 0.545 0.617 0.778 0.556 N 1.337 10 residues pruned to eliminate duplicates Z: 11 16.681 1.787 0.683 0.806 1.000 0.900 CB 1.343 22 residues pruned to eliminate duplicates Z: 7 13.478 1.948 0.614 0.744 1.000 0.833 CB 1.407 7 residues pruned to eliminate duplicates Z: 12 11.038 1.787 0.414 0.654 1.000 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 16 12.791 1.742 0.598 0.595 1.000 0.533 CB 1.083 16 residues pruned to eliminate duplicates Z: 16 8.061 1.756 -0.022 0.609 0.933 0.533 CB 1.172 16 residues pruned to eliminate duplicates Z: 12 4.665 1.527 0.282 0.534 0.909 0.273 CB 0.765 Z: 19 12.602 1.671 0.292 0.843 0.944 0.722 CB 1.085 19 residues pruned to eliminate duplicates Z: 17 14.648 1.728 0.476 0.808 0.938 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 17 13.902 1.760 0.616 0.747 1.000 0.562 CB 0.980 17 residues pruned to eliminate duplicates Z: 25 10.985 1.653 0.465 0.487 0.958 0.583 CB 0.979 25 residues pruned to eliminate duplicates Z: 17 5.366 1.587 0.282 0.510 0.750 0.312 CB 0.870 13 residues pruned to eliminate duplicates Z: 21 16.138 1.640 0.580 0.815 0.950 0.650 CB 1.114 21 residues pruned to eliminate duplicates Z: 13 4.935 1.616 0.432 0.564 0.833 0.667 CB 0.694 15 residues pruned to eliminate duplicates 658 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 10 E: 9 F: 7 G: 8 H: 12 I: 26 J: 75 K: 105 L: 12 M: 15 N: 32 O: 28 P: 38 Q: 98 R: 75 S: 13 T: 74 CC for partial structure against native data = 32.50 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.384, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.528, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3924 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 797 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 10.044 1.690 0.968 0.334 0.923 0.615 CA 1.088 B: 10 14.787 1.836 0.500 0.897 1.000 0.778 CB 1.281 C: 11 13.796 1.827 0.313 0.813 1.000 0.900 CB 1.385 10 residues pruned to eliminate duplicates D: 10 14.551 1.843 0.948 0.787 0.889 0.778 CB 1.181 E: 12 13.405 1.810 0.441 0.783 0.909 0.636 CB 1.328 F: 33 13.573 1.776 0.297 0.529 0.875 0.500 CB 1.157 G: 14 19.160 1.879 0.550 0.905 1.000 1.000 CA 1.299 H: 8 5.464 1.673 0.327 0.657 0.857 0.714 CB 0.938 I: 14 16.762 1.786 0.557 0.837 0.923 0.923 CB 1.355 14 residues pruned to eliminate duplicates 6 1.391 1.931 -0.334 0.292 0.600 0.600 CB 1.018 ? J: 13 9.756 1.747 0.214 0.790 0.917 0.500 CB 1.124 K: 38 20.595 1.788 0.511 0.563 0.946 0.541 CB 1.246 13 residues pruned to eliminate duplicates L: 12 17.750 1.863 0.795 0.897 0.909 0.727 CB 1.260 M: 6 12.392 1.839 0.804 0.841 1.000 1.000 CA 1.246 N: 6 7.869 1.854 0.103 0.602 1.000 0.800 CA 1.561 O: 20 14.945 1.870 0.528 0.414 0.895 0.579 CB 1.466 20 residues pruned to eliminate duplicates P: 7 5.889 1.671 0.762 0.497 0.833 0.667 CB 0.983 Q: 17 15.737 1.779 0.438 0.812 1.000 0.812 CA 1.173 R: 11 6.728 1.653 0.229 0.859 0.800 0.500 CB 0.962 S: 7 9.256 1.983 0.873 0.376 1.000 0.333 N 1.162 8 residues pruned to eliminate duplicates T: 37 15.641 1.851 0.346 0.511 0.889 0.611 CB 1.164 32 residues pruned to eliminate duplicates U: 9 7.311 1.860 0.271 0.486 1.000 0.500 CA 1.110 7 residues pruned to eliminate duplicates V: 40 16.120 1.807 0.476 0.494 0.872 0.641 CB 1.117 42 residues pruned to eliminate duplicates W: 10 11.293 1.606 0.672 0.855 0.889 0.333 CA 1.164 X: 14 20.554 1.804 0.871 0.724 1.000 0.769 CA 1.380 12 residues pruned to eliminate duplicates Y: 7 7.476 1.710 0.570 0.569 0.833 0.667 CB 1.277 Z: 35 20.405 1.895 0.444 0.524 0.941 0.706 CB 1.328 33 residues pruned to eliminate duplicates Z: 8 5.881 1.632 0.333 0.597 1.000 0.571 CB 0.931 Z: 10 14.134 1.718 0.778 0.889 1.000 1.000 N 1.111 Z: 14 16.338 1.736 0.700 0.833 1.000 0.769 CB 1.151 Z: 19 13.781 1.849 0.447 0.565 0.889 0.444 CB 1.282 19 residues pruned to eliminate duplicates Z: 13 15.147 1.818 0.643 0.845 1.000 0.917 CA 1.088 12 residues pruned to eliminate duplicates Z: 9 9.932 1.810 0.304 0.857 0.875 0.750 N 1.253 11 residues pruned to eliminate duplicates Z: 13 18.015 1.836 0.643 0.922 1.000 0.583 CB 1.212 14 residues pruned to eliminate duplicates Z: 10 15.150 1.756 0.821 0.872 1.000 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 20 17.115 1.882 0.488 0.462 1.000 0.579 CB 1.457 18 residues pruned to eliminate duplicates Z: 7 2.658 1.431 -0.050 0.309 1.000 0.500 N 0.987 Z: 11 19.406 1.960 0.782 0.754 1.000 0.900 CB 1.401 11 residues pruned to eliminate duplicates Z: 10 9.633 1.681 0.721 0.636 1.000 0.778 CB 0.976 Z: 16 14.782 1.818 0.922 0.646 0.800 0.667 CB 1.191 Z: 6 7.123 1.684 0.407 0.621 1.000 0.800 N 1.199 Z: 14 13.932 1.735 0.632 0.542 1.000 0.692 CA 1.309 17 residues pruned to eliminate duplicates Z: 19 13.642 1.756 0.569 0.609 0.889 0.556 CB 1.184 8 residues pruned to eliminate duplicates Z: 17 16.223 1.770 0.454 0.768 0.938 0.688 CA 1.326 17 residues pruned to eliminate duplicates Z: 6 4.682 1.691 0.194 0.516 0.800 0.400 CB 1.275 Z: 7 2.920 1.630 0.105 0.736 1.000 0.667 CB 0.535 Z: 10 14.324 1.741 0.760 0.888 0.889 0.778 N 1.262 10 residues pruned to eliminate duplicates Z: 14 8.967 1.604 0.616 0.503 0.923 0.538 CB 1.036 Z: 11 12.826 1.805 0.198 0.888 1.000 0.900 CB 1.351 11 residues pruned to eliminate duplicates Z: 20 22.368 1.716 0.782 0.815 1.000 0.737 CB 1.276 17 residues pruned to eliminate duplicates Z: 6 5.663 1.627 0.497 0.818 0.800 0.800 CA 0.986 Z: 39 19.454 1.806 0.403 0.547 0.921 0.579 CB 1.292 39 residues pruned to eliminate duplicates Z: 13 8.745 1.567 0.290 0.767 0.833 0.583 CA 1.183 5 residues pruned to eliminate duplicates Z: 11 12.357 1.646 0.797 0.863 0.900 0.800 CA 1.077 9 residues pruned to eliminate duplicates Z: 39 19.090 1.819 0.598 0.563 0.868 0.605 CB 1.154 36 residues pruned to eliminate duplicates Z: 10 12.235 1.812 0.508 0.837 0.889 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 17 16.170 1.740 0.798 0.806 0.938 0.750 CB 1.055 17 residues pruned to eliminate duplicates Z: 10 11.303 1.652 0.491 0.762 1.000 0.556 CA 1.211 9 residues pruned to eliminate duplicates Z: 6 5.684 1.766 0.274 0.488 0.800 0.600 CA 1.430 Z: 22 16.698 1.826 0.501 0.514 0.905 0.619 CB 1.449 Z: 26 14.283 1.708 0.458 0.524 0.880 0.640 CB 1.273 Z: 25 12.776 1.791 0.502 0.518 0.833 0.500 CB 1.143 25 residues pruned to eliminate duplicates Z: 9 6.515 1.531 0.428 0.859 0.875 0.875 CA 0.885 9 residues pruned to eliminate duplicates Z: 21 13.639 1.752 0.228 0.832 0.950 0.850 CA 1.120 13 residues pruned to eliminate duplicates Z: 17 9.578 1.568 0.448 0.530 0.938 0.500 CB 1.093 Z: 7 6.660 1.829 0.280 0.879 1.000 1.000 CA 0.843 Z: 13 22.536 1.913 0.681 0.915 1.000 0.917 CB 1.429 13 residues pruned to eliminate duplicates Z: 9 3.060 1.482 0.307 0.305 0.625 0.375 CB 1.110 Z: 10 5.675 1.644 -0.235 0.867 1.000 0.778 CB 1.101 9 residues pruned to eliminate duplicates Z: 13 12.174 1.644 0.607 0.732 1.000 1.000 CB 1.080 13 residues pruned to eliminate duplicates Z: 11 5.490 1.593 0.439 0.453 0.800 0.400 CB 0.993 Z: 11 9.993 1.506 0.854 0.792 0.900 0.700 CB 0.973 10 residues pruned to eliminate duplicates Z: 17 15.533 1.725 0.564 0.821 0.938 0.875 CA 1.162 17 residues pruned to eliminate duplicates Z: 10 11.675 1.699 0.723 0.696 0.889 0.778 N 1.251 Z: 41 20.410 1.758 0.626 0.489 0.900 0.625 CB 1.268 38 residues pruned to eliminate duplicates Z: 18 10.422 1.774 0.354 0.608 0.824 0.529 CB 1.153 18 residues pruned to eliminate duplicates Z: 21 13.310 1.650 0.658 0.478 0.900 0.650 CB 1.236 Z: 6 6.958 1.538 0.292 0.742 1.000 0.600 CB 1.261 Z: 9 18.340 1.782 1.132 0.891 1.000 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 10 11.871 1.670 0.891 0.725 0.889 0.778 N 1.151 Z: 10 7.459 1.498 0.291 0.809 0.889 0.889 CA 1.105 Z: 7 6.600 1.633 0.441 0.507 0.833 0.500 CA 1.365 Z: 16 15.757 1.821 0.440 0.825 0.933 0.733 CB 1.254 10 residues pruned to eliminate duplicates Z: 29 14.629 1.705 0.318 0.509 0.964 0.607 CB 1.265 29 residues pruned to eliminate duplicates Z: 12 11.604 1.646 0.615 0.811 0.818 0.727 CB 1.227 13 residues pruned to eliminate duplicates Z: 15 17.361 1.857 0.486 0.804 0.857 0.429 CB 1.505 15 residues pruned to eliminate duplicates Z: 18 7.092 1.748 0.427 0.293 0.765 0.588 CB 1.137 7 residues pruned to eliminate duplicates Z: 15 13.473 1.829 0.423 0.819 0.857 0.786 CA 1.223 15 residues pruned to eliminate duplicates Z: 11 9.077 1.687 0.487 0.912 1.000 0.800 CB 0.810 Z: 12 12.937 1.868 0.508 0.864 0.909 0.909 CB 1.117 12 residues pruned to eliminate duplicates Z: 12 15.929 1.785 0.576 0.871 1.000 0.909 CB 1.245 12 residues pruned to eliminate duplicates Z: 15 11.252 1.795 0.567 0.536 0.929 0.571 CB 1.112 15 residues pruned to eliminate duplicates Z: 13 16.606 1.827 0.521 0.907 1.000 1.000 CA 1.227 13 residues pruned to eliminate duplicates Z: 13 13.591 1.594 0.623 0.747 1.000 0.667 CB 1.217 11 residues pruned to eliminate duplicates Z: 20 17.339 1.743 0.320 0.832 0.947 0.789 CA 1.369 19 residues pruned to eliminate duplicates Z: 19 13.578 1.810 0.314 0.774 0.889 0.611 CA 1.188 19 residues pruned to eliminate duplicates Z: 33 20.377 1.826 0.516 0.523 0.906 0.625 N 1.404 38 residues pruned to eliminate duplicates Z: 8 11.388 1.737 0.481 0.805 1.000 0.714 CA 1.282 6 residues pruned to eliminate duplicates Z: 7 6.438 1.663 0.320 0.695 1.000 0.833 CB 1.002 Z: 7 5.417 1.858 0.146 0.855 1.000 0.833 CB 0.766 7 residues pruned to eliminate duplicates Z: 13 10.203 1.677 0.526 0.682 0.833 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 10 7.350 1.577 0.618 0.644 0.889 0.667 CB 0.944 Z: 13 12.615 1.629 0.464 0.833 1.000 0.833 CB 1.145 Z: 12 14.681 1.728 0.849 0.672 0.909 0.818 CA 1.300 14 residues pruned to eliminate duplicates Z: 11 9.964 1.880 0.228 0.813 1.000 0.800 CB 1.040 11 residues pruned to eliminate duplicates Z: 22 12.743 1.804 0.418 0.452 0.952 0.714 CB 1.199 22 residues pruned to eliminate duplicates Z: 7 4.583 1.601 0.034 0.627 1.000 0.833 CB 1.003 8 residues pruned to eliminate duplicates Z: 22 17.763 1.733 0.907 0.642 0.905 0.667 CB 1.135 21 residues pruned to eliminate duplicates 7 1.564 1.288 0.384 0.428 0.667 0.500 CB 0.579 ? Z: 37 17.735 1.780 0.449 0.546 0.889 0.778 CB 1.232 18 residues pruned to eliminate duplicates Z: 18 14.632 1.669 0.492 0.788 1.000 0.765 CB 1.107 18 residues pruned to eliminate duplicates Z: 35 19.217 1.869 0.604 0.519 0.882 0.676 CB 1.222 35 residues pruned to eliminate duplicates Z: 15 16.172 1.795 0.490 0.817 0.929 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 14 18.418 1.786 0.667 0.841 0.923 0.769 CA 1.385 14 residues pruned to eliminate duplicates Z: 17 18.365 1.725 0.489 0.787 1.000 0.625 CB 1.389 17 residues pruned to eliminate duplicates Z: 6 5.129 1.575 0.136 0.806 1.000 0.400 CB 0.981 Z: 19 16.721 1.803 0.368 0.858 0.944 0.722 CB 1.246 24 residues pruned to eliminate duplicates Z: 11 11.868 1.670 0.588 0.858 0.900 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 15.340 1.993 0.398 0.730 1.000 0.900 CB 1.415 11 residues pruned to eliminate duplicates Z: 13 12.273 1.686 0.540 0.721 0.917 0.750 N 1.219 10 residues pruned to eliminate duplicates Z: 9 10.580 1.615 0.868 0.823 0.875 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 8.679 1.601 0.421 0.696 0.875 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 13 6.823 1.798 0.216 0.570 0.917 0.667 CB 0.919 13 residues pruned to eliminate duplicates Z: 12 9.825 1.666 0.470 0.889 1.000 0.909 CB 0.871 Z: 7 7.256 1.635 0.200 0.782 1.000 0.667 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 7.399 1.616 0.382 0.622 0.857 0.714 O 1.302 6 residues pruned to eliminate duplicates Z: 13 11.572 1.683 0.459 0.743 0.917 0.750 CB 1.193 16 residues pruned to eliminate duplicates Z: 13 20.089 1.826 0.943 0.823 1.000 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 9 6.933 1.448 0.458 0.851 1.000 0.625 N 0.859 Z: 26 10.705 1.655 0.182 0.572 1.000 0.640 CB 1.021 Z: 6 4.607 1.438 0.284 0.790 1.000 0.800 CA 0.866 Z: 12 13.817 1.702 0.669 0.727 0.909 0.727 CA 1.314 5 residues pruned to eliminate duplicates Z: 7 3.588 1.596 0.136 0.742 0.833 0.833 CB 0.781 Z: 12 4.774 1.489 0.818 0.324 0.818 0.364 CB 0.789 Z: 8 3.957 1.580 0.326 0.663 0.857 0.571 CB 0.716 Z: 7 6.232 1.858 0.499 0.504 0.667 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 11 10.159 1.603 0.831 0.842 0.900 0.600 CB 0.906 10 residues pruned to eliminate duplicates Z: 8 8.378 1.554 0.811 0.746 1.000 0.429 CB 0.903 8 residues pruned to eliminate duplicates Z: 30 13.976 1.646 0.424 0.507 0.862 0.552 CB 1.275 30 residues pruned to eliminate duplicates Z: 14 11.460 1.789 0.474 0.628 0.923 0.615 CB 1.158 14 residues pruned to eliminate duplicates Z: 9 8.903 1.648 0.209 0.786 1.000 0.750 N 1.229 9 residues pruned to eliminate duplicates Z: 14 12.623 1.810 0.455 0.718 0.846 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 8 2.989 1.544 0.277 0.280 0.714 0.429 CB 1.029 Z: 8 7.146 1.422 0.974 0.771 1.000 0.571 CB 0.757 8 residues pruned to eliminate duplicates Z: 12 9.149 1.706 0.278 0.871 1.000 0.909 CB 0.923 8 residues pruned to eliminate duplicates Z: 11 8.237 1.627 0.594 0.572 0.800 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 12 9.291 1.574 0.586 0.849 0.909 0.455 CB 0.915 17 residues pruned to eliminate duplicates Z: 11 4.075 1.423 0.370 0.543 0.900 0.500 CB 0.705 8 residues pruned to eliminate duplicates Z: 6 4.226 1.543 0.713 0.537 0.800 0.600 CB 0.862 Z: 10 12.353 1.626 0.797 0.787 1.000 1.000 CA 1.095 Z: 14 9.302 1.672 0.422 0.875 1.000 0.769 CB 0.789 11 residues pruned to eliminate duplicates Z: 19 10.794 1.651 0.365 0.467 0.944 0.778 CB 1.236 8 residues pruned to eliminate duplicates Z: 17 12.790 1.714 0.435 0.510 0.938 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 7 10.074 1.815 0.391 0.828 1.000 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 7.671 1.785 0.306 0.710 0.857 0.857 CB 1.200 8 residues pruned to eliminate duplicates 7 1.206 1.264 -0.091 0.323 0.833 0.500 CB 0.625 ? Z: 13 14.783 1.842 0.535 0.660 0.917 0.750 CB 1.420 13 residues pruned to eliminate duplicates Z: 20 18.959 1.753 0.573 0.872 1.000 0.842 CA 1.149 19 residues pruned to eliminate duplicates Z: 20 11.661 1.810 0.336 0.427 0.947 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 37 21.438 1.799 0.528 0.568 0.972 0.833 CA 1.251 37 residues pruned to eliminate duplicates Z: 6 3.828 1.409 0.315 0.708 0.800 0.800 CB 0.956 Z: 8 10.809 1.626 0.591 0.874 1.000 0.857 CB 1.150 12 residues pruned to eliminate duplicates Z: 20 13.499 1.735 0.290 0.754 1.000 0.526 CB 1.104 21 residues pruned to eliminate duplicates Z: 11 6.693 1.811 0.322 0.377 0.800 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 19 19.899 1.703 0.824 0.823 0.944 0.611 CB 1.208 21 residues pruned to eliminate duplicates Z: 11 10.852 1.737 0.555 0.610 0.900 0.900 CA 1.272 9 residues pruned to eliminate duplicates Z: 18 16.332 1.798 0.550 0.784 0.941 0.706 CB 1.177 20 residues pruned to eliminate duplicates Z: 11 11.567 1.589 0.329 0.804 1.000 0.400 CA 1.328 11 residues pruned to eliminate duplicates Z: 13 26.734 1.920 0.984 0.906 1.000 0.917 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 9.810 1.653 0.719 0.593 0.800 0.600 CB 1.019 16 residues pruned to eliminate duplicates Z: 8 3.696 1.447 0.124 0.344 1.000 0.429 CB 1.018 Z: 6 2.893 1.413 0.822 0.388 0.600 0.400 CA 0.943 Z: 9 6.918 1.503 0.588 0.304 1.000 0.500 N 1.274 9 residues pruned to eliminate duplicates Z: 8 7.409 1.861 0.290 0.270 1.000 0.571 CA 1.515 8 residues pruned to eliminate duplicates Z: 9 6.437 1.557 1.048 0.376 0.750 0.500 N 1.086 Z: 12 14.223 1.854 0.618 0.796 0.818 0.545 CA 1.348 12 residues pruned to eliminate duplicates Z: 16 11.741 1.745 0.243 0.763 0.867 0.667 CB 1.277 16 residues pruned to eliminate duplicates Z: 13 2.694 1.504 0.301 0.223 0.750 0.333 CA 0.733 11 residues pruned to eliminate duplicates Z: 13 20.379 1.834 0.915 0.769 1.000 0.667 CB 1.319 13 residues pruned to eliminate duplicates Z: 14 8.393 1.695 0.176 0.811 0.923 0.846 CB 0.966 14 residues pruned to eliminate duplicates Z: 35 17.637 1.728 0.354 0.515 0.971 0.559 CB 1.312 36 residues pruned to eliminate duplicates Z: 18 9.910 1.689 0.393 0.529 0.941 0.647 CB 1.055 6 residues pruned to eliminate duplicates Z: 13 11.394 1.592 0.511 0.765 1.000 0.833 CA 1.081 12 residues pruned to eliminate duplicates Z: 10 3.721 1.571 0.141 0.367 0.889 0.556 CB 0.898 Z: 10 8.810 1.750 0.177 0.832 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates Z: 12 9.009 1.572 0.492 0.742 0.818 0.545 CA 1.140 12 residues pruned to eliminate duplicates Z: 11 23.009 1.859 1.131 0.871 1.000 0.900 CA 1.340 11 residues pruned to eliminate duplicates Z: 6 6.608 1.596 0.860 0.795 0.800 0.400 CB 0.961 Z: 14 11.001 1.673 0.242 0.918 1.000 1.000 CB 1.036 20 residues pruned to eliminate duplicates Z: 31 14.038 1.814 0.430 0.500 0.867 0.500 CB 1.140 31 residues pruned to eliminate duplicates Z: 8 5.025 1.410 0.485 0.819 1.000 0.571 CB 0.688 8 residues pruned to eliminate duplicates Z: 8 7.688 1.298 1.004 0.765 1.000 0.714 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 6.677 1.640 0.362 0.743 1.000 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 14 10.568 1.622 0.367 0.640 0.923 0.538 CA 1.256 14 residues pruned to eliminate duplicates Z: 7 6.390 1.876 0.265 0.501 1.000 0.667 N 1.098 Z: 10 3.541 1.581 0.111 0.370 0.778 0.444 CA 0.992 Z: 6 5.474 1.580 0.797 0.636 0.800 0.600 CB 0.949 Z: 12 9.331 1.684 0.313 0.832 1.000 0.818 CA 0.955 13 residues pruned to eliminate duplicates Z: 18 10.322 1.903 0.328 0.402 0.941 0.706 CB 1.167 18 residues pruned to eliminate duplicates Z: 7 5.314 1.602 -0.043 0.832 0.833 0.667 N 1.274 7 residues pruned to eliminate duplicates Z: 8 10.751 1.662 0.977 0.728 0.857 0.857 CB 1.174 10 residues pruned to eliminate duplicates Z: 8 11.482 1.803 0.398 0.862 1.000 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 14 7.559 1.787 0.710 0.446 0.692 0.462 CB 1.048 14 residues pruned to eliminate duplicates Z: 7 4.936 1.423 0.415 0.809 0.833 0.833 N 0.918 Z: 16 11.981 1.671 0.424 0.786 0.867 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 7 5.961 1.440 1.008 0.565 0.833 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 8 4.671 1.645 0.307 0.531 0.714 0.571 CA 1.115 8 residues pruned to eliminate duplicates Z: 9 4.078 1.526 0.399 0.714 0.750 0.625 CB 0.742 Z: 20 16.612 1.800 0.493 0.837 0.895 0.789 CA 1.185 19 residues pruned to eliminate duplicates Z: 7 5.189 1.653 0.374 0.625 1.000 0.667 CA 0.830 Z: 8 8.185 1.532 0.522 0.857 1.000 1.000 CB 0.978 Z: 19 10.215 1.802 0.293 0.472 0.889 0.722 CB 1.196 20 residues pruned to eliminate duplicates Z: 9 11.005 1.501 0.675 0.867 1.000 0.875 CA 1.132 9 residues pruned to eliminate duplicates Z: 12 8.588 1.607 0.059 0.756 1.000 1.000 CB 1.210 11 residues pruned to eliminate duplicates Z: 7 4.592 1.406 0.150 0.556 1.000 0.667 CB 1.097 Z: 9 8.938 1.614 0.672 0.805 0.750 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 9.592 1.720 0.292 0.660 0.833 0.333 CB 1.288 13 residues pruned to eliminate duplicates Z: 9 5.350 1.700 0.561 0.478 0.625 0.500 N 1.166 9 residues pruned to eliminate duplicates Z: 51 19.467 1.718 0.455 0.458 0.900 0.560 CB 1.277 52 residues pruned to eliminate duplicates Z: 7 3.648 1.403 0.602 0.864 1.000 0.833 CB 0.486 Z: 7 3.626 1.436 0.151 0.812 0.833 0.833 CB 0.819 7 residues pruned to eliminate duplicates Z: 9 4.701 1.625 0.425 0.728 0.750 0.750 CB 0.779 Z: 16 21.953 1.808 0.608 0.831 1.000 0.600 CA 1.464 16 residues pruned to eliminate duplicates Z: 12 21.827 1.869 0.854 0.868 1.000 0.818 CA 1.388 12 residues pruned to eliminate duplicates Z: 6 3.668 1.442 0.305 0.454 0.800 0.600 O 1.142 Z: 14 9.541 1.760 0.519 0.549 1.000 0.769 CB 0.943 14 residues pruned to eliminate duplicates Z: 6 4.167 1.564 0.307 0.627 0.800 0.800 CB 1.011 6 residues pruned to eliminate duplicates Z: 9 5.342 1.615 -0.031 0.648 1.000 0.625 N 1.051 8 residues pruned to eliminate duplicates Z: 14 15.909 1.812 0.613 0.840 0.923 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 7 3.482 1.400 0.436 0.331 0.833 0.667 CA 1.021 Z: 14 16.285 1.639 0.735 0.858 0.923 0.615 CA 1.267 14 residues pruned to eliminate duplicates Z: 13 11.076 1.571 0.438 0.836 0.917 0.750 CB 1.155 13 residues pruned to eliminate duplicates Z: 14 14.413 1.705 0.830 0.703 1.000 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 9 9.041 1.858 0.467 0.355 1.000 0.625 CA 1.372 9 residues pruned to eliminate duplicates Z: 9 10.337 1.572 0.513 0.741 1.000 0.750 CB 1.237 8 residues pruned to eliminate duplicates Z: 9 4.502 1.487 0.391 0.703 1.000 0.875 CB 0.640 8 residues pruned to eliminate duplicates 10 1.393 1.229 0.257 0.302 0.556 0.556 CB 0.675 ? Z: 10 5.046 1.591 0.088 0.781 1.000 0.333 CB 0.759 9 residues pruned to eliminate duplicates Z: 9 12.900 1.755 0.365 0.865 1.000 0.750 CB 1.395 9 residues pruned to eliminate duplicates Z: 19 13.419 1.723 0.292 0.600 0.944 0.500 CB 1.367 19 residues pruned to eliminate duplicates Z: 6 3.393 1.722 0.518 0.536 0.800 0.600 CB 0.700 6 residues pruned to eliminate duplicates Z: 15 8.483 1.639 0.599 0.442 0.857 0.500 CB 1.071 12 residues pruned to eliminate duplicates Z: 8 2.002 1.324 0.611 0.190 0.571 0.286 CB 0.900 Z: 9 5.600 1.322 0.491 0.658 0.875 0.625 CA 0.992 Z: 6 2.605 1.428 0.720 0.350 0.800 0.400 CB 0.698 Z: 12 11.269 1.560 0.609 0.925 1.000 0.909 CB 0.950 12 residues pruned to eliminate duplicates Z: 14 13.477 1.743 0.438 0.825 0.923 0.462 CB 1.219 14 residues pruned to eliminate duplicates Z: 7 2.476 1.630 0.065 0.408 0.833 0.667 CB 0.769 Z: 13 11.709 1.731 0.374 0.896 1.000 0.917 CB 1.018 13 residues pruned to eliminate duplicates Z: 7 4.882 1.606 -0.015 0.458 1.000 0.500 CA 1.316 Z: 6 4.609 1.419 0.259 0.670 1.000 0.600 N 0.986 Z: 6 2.843 1.329 0.460 0.282 0.800 0.600 CA 1.047 Z: 7 2.835 1.198 0.515 0.404 0.833 0.833 N 0.847 Z: 8 6.643 1.610 0.339 0.850 1.000 0.714 CB 0.863 9 residues pruned to eliminate duplicates Z: 7 7.790 1.544 0.486 0.849 0.833 0.833 N 1.232 7 residues pruned to eliminate duplicates Z: 17 5.563 1.619 0.181 0.294 0.812 0.250 N 1.128 17 residues pruned to eliminate duplicates Z: 12 9.672 1.508 0.302 0.866 1.000 0.818 CA 1.088 12 residues pruned to eliminate duplicates Z: 7 4.992 1.432 0.836 0.657 0.833 0.833 CB 0.805 Z: 15 18.664 1.786 0.490 0.865 1.000 0.929 CA 1.373 15 residues pruned to eliminate duplicates Z: 6 10.447 1.697 0.594 0.783 1.000 1.000 CB 1.346 6 residues pruned to eliminate duplicates Z: 16 6.604 1.640 0.184 0.475 0.933 0.533 CB 0.965 17 residues pruned to eliminate duplicates Z: 8 10.195 1.659 0.283 0.848 1.000 0.714 CA 1.342 9 residues pruned to eliminate duplicates Z: 13 12.242 1.709 0.591 0.842 0.917 0.833 CB 1.057 13 residues pruned to eliminate duplicates Z: 8 12.160 1.663 0.577 0.799 1.000 0.857 CA 1.349 8 residues pruned to eliminate duplicates Z: 6 2.659 1.288 0.602 0.428 0.800 0.600 CB 0.776 Z: 6 3.210 1.635 0.632 0.824 0.800 0.400 CB 0.508 Z: 6 2.631 1.432 0.487 0.483 0.600 0.600 N 0.937 6 residues pruned to eliminate duplicates Z: 13 9.465 1.662 0.548 0.572 0.917 0.750 CB 1.081 13 residues pruned to eliminate duplicates Z: 10 10.768 1.722 0.712 0.840 0.889 0.778 N 1.022 10 residues pruned to eliminate duplicates Z: 10 12.016 1.722 0.463 0.814 1.000 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 4.345 1.352 0.751 0.563 0.800 0.600 CA 0.965 6 1.473 1.105 0.385 0.297 0.800 0.400 CB 0.675 ? Z: 13 8.828 1.506 0.436 0.818 0.917 0.667 CB 0.975 13 residues pruned to eliminate duplicates Z: 6 2.167 1.667 0.946 0.819 1.000 0.600 CB 0.227 Z: 10 7.468 1.604 0.911 0.800 0.778 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 8 4.426 1.432 0.415 0.809 1.000 0.857 CA 0.631 4 residues pruned to eliminate duplicates Z: 10 5.176 1.510 0.039 0.821 0.889 0.444 CB 0.936 9 residues pruned to eliminate duplicates Z: 21 7.446 1.694 0.211 0.357 0.850 0.350 CB 1.114 21 residues pruned to eliminate duplicates Z: 11 10.780 1.744 0.769 0.609 0.800 0.700 N 1.245 11 residues pruned to eliminate duplicates Z: 7 5.457 1.788 0.366 0.557 0.667 0.500 CB 1.295 Z: 11 5.531 1.455 0.499 0.310 1.000 0.300 N 0.990 11 residues pruned to eliminate duplicates Z: 7 2.744 1.425 0.339 0.302 1.000 0.500 CA 0.733 7 residues pruned to eliminate duplicates Z: 6 3.781 1.491 1.069 0.760 0.600 0.400 N 0.725 6 residues pruned to eliminate duplicates Z: 10 6.166 1.738 0.816 0.540 0.889 0.667 CA 0.705 6 residues pruned to eliminate duplicates Z: 7 4.362 1.429 0.423 0.433 0.833 0.167 C 1.126 Z: 12 8.606 1.372 0.591 0.859 1.000 0.545 CB 0.874 12 residues pruned to eliminate duplicates Z: 21 8.483 1.565 0.346 0.575 0.900 0.550 CB 0.931 24 residues pruned to eliminate duplicates Z: 6 3.080 1.397 0.595 0.409 0.800 0.400 CB 0.850 Z: 10 11.789 1.836 0.542 0.741 0.889 0.889 CB 1.258 10 residues pruned to eliminate duplicates Z: 7 6.235 1.690 1.110 0.870 1.000 0.667 CB 0.521 Z: 6 8.625 1.787 0.751 0.590 1.000 1.000 CA 1.131 6 residues pruned to eliminate duplicates Z: 12 10.514 1.665 0.362 0.779 0.909 0.636 CB 1.203 12 residues pruned to eliminate duplicates Z: 13 10.750 1.673 0.297 0.557 1.000 0.583 CA 1.354 13 residues pruned to eliminate duplicates Z: 10 6.798 1.648 0.958 0.361 0.778 0.556 CB 1.048 8 residues pruned to eliminate duplicates Z: 9 4.605 1.427 0.373 0.416 1.000 0.375 N 0.907 Z: 7 3.375 1.532 -0.386 0.767 1.000 0.667 CA 1.157 7 residues pruned to eliminate duplicates Z: 18 15.096 1.838 0.523 0.530 0.882 0.824 CB 1.440 29 residues pruned to eliminate duplicates Z: 33 12.626 1.604 0.532 0.515 0.844 0.344 CB 1.061 33 residues pruned to eliminate duplicates Z: 16 13.444 1.542 0.743 0.860 1.000 0.733 CA 0.950 16 residues pruned to eliminate duplicates Z: 9 6.993 1.429 0.704 0.466 0.875 0.500 CB 1.201 Z: 13 4.067 1.520 0.337 0.356 0.750 0.333 CB 0.900 6 residues pruned to eliminate duplicates Z: 7 7.695 1.709 0.478 0.679 1.000 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 8 5.020 1.509 0.398 0.582 1.000 0.857 CB 0.831 8 residues pruned to eliminate duplicates Z: 8 5.750 1.474 0.434 0.662 0.857 0.857 CA 1.032 8 residues pruned to eliminate duplicates Z: 7 4.612 1.474 0.485 0.520 1.000 0.667 CB 0.844 Z: 8 10.415 1.756 0.622 0.642 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 13 9.477 1.699 0.434 0.866 1.000 0.833 CB 0.822 13 residues pruned to eliminate duplicates Z: 12 8.783 1.667 0.157 0.896 1.000 1.000 CB 0.983 12 residues pruned to eliminate duplicates Z: 15 13.622 1.562 0.551 0.837 0.929 0.857 CB 1.211 9 residues pruned to eliminate duplicates Z: 20 16.964 1.638 0.648 0.813 0.947 0.632 CA 1.159 19 residues pruned to eliminate duplicates Z: 15 4.184 1.470 0.338 0.382 0.857 0.500 CB 0.752 Z: 25 12.516 1.714 0.613 0.422 0.875 0.542 N 1.146 27 residues pruned to eliminate duplicates Z: 9 6.760 1.548 0.466 0.637 0.875 0.875 CB 1.059 9 residues pruned to eliminate duplicates Z: 9 3.818 1.522 0.663 0.256 0.875 0.750 CA 0.805 9 residues pruned to eliminate duplicates Z: 10 9.767 1.888 0.378 0.717 1.000 0.889 CB 1.028 10 residues pruned to eliminate duplicates Z: 6 4.484 1.656 0.119 0.563 0.800 0.600 CB 1.272 Z: 12 15.764 1.790 1.144 0.749 0.818 0.818 CB 1.211 12 residues pruned to eliminate duplicates Z: 9 4.627 1.501 0.418 0.234 0.875 0.375 CB 1.196 Z: 8 7.385 1.714 0.215 0.726 1.000 0.857 CA 1.093 10 residues pruned to eliminate duplicates Z: 11 10.638 1.557 0.626 0.874 0.900 0.900 CA 1.075 12 residues pruned to eliminate duplicates Z: 29 11.967 1.676 0.444 0.449 0.857 0.429 CB 1.149 29 residues pruned to eliminate duplicates Z: 8 4.779 1.727 0.588 0.765 1.000 1.000 CB 0.521 6 residues pruned to eliminate duplicates Z: 9 6.277 1.332 0.437 0.897 1.000 1.000 CB 0.830 7 residues pruned to eliminate duplicates Z: 8 3.534 1.393 0.496 0.360 0.714 0.571 CB 1.043 Z: 6 4.737 1.278 0.677 0.774 1.000 0.600 C 0.775 Z: 8 6.122 1.561 0.192 0.760 1.000 0.714 CB 0.987 7 residues pruned to eliminate duplicates Z: 11 11.054 1.521 0.724 0.883 0.900 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 7 3.883 1.393 0.311 0.474 0.833 0.333 CB 1.070 Z: 8 10.311 1.626 0.541 0.745 1.000 0.714 CA 1.249 8 residues pruned to eliminate duplicates Z: 18 9.388 1.496 0.622 0.587 0.882 0.529 CB 0.979 10 residues pruned to eliminate duplicates Z: 15 7.373 1.702 0.222 0.306 0.857 0.214 CB 1.372 15 residues pruned to eliminate duplicates Z: 8 4.180 1.533 1.024 0.266 0.714 0.429 N 0.931 8 residues pruned to eliminate duplicates Z: 6 2.780 1.301 0.363 0.792 0.800 0.600 CB 0.678 Z: 8 5.093 1.608 0.071 0.656 0.857 0.714 CB 1.128 7 residues pruned to eliminate duplicates Z: 9 2.955 1.194 0.421 0.496 0.750 0.375 N 0.824 Z: 7 3.008 1.498 0.417 0.659 0.667 0.500 CB 0.749 Z: 6 8.192 1.686 1.242 0.643 0.800 0.800 CA 1.059 6 residues pruned to eliminate duplicates Z: 11 5.402 1.622 0.289 0.445 0.800 0.500 CB 1.081 10 residues pruned to eliminate duplicates Z: 8 5.885 1.528 0.491 0.542 0.857 0.571 CA 1.093 7 residues pruned to eliminate duplicates Z: 24 16.769 1.804 0.527 0.477 0.957 0.652 CB 1.359 24 residues pruned to eliminate duplicates Z: 40 16.151 1.742 0.385 0.530 0.872 0.692 CB 1.194 40 residues pruned to eliminate duplicates Z: 6 2.879 1.193 0.703 0.731 1.000 1.000 N 0.515 Z: 6 3.425 1.566 0.513 0.483 0.800 0.800 N 0.822 6 residues pruned to eliminate duplicates Z: 12 4.393 1.600 0.415 0.191 0.727 0.273 CB 1.165 12 residues pruned to eliminate duplicates Z: 9 5.241 1.367 0.488 0.499 0.875 0.625 CA 1.042 9 residues pruned to eliminate duplicates Z: 18 6.611 1.616 0.507 0.260 0.824 0.412 CB 1.051 Z: 12 7.698 1.836 0.170 0.638 0.818 0.818 CA 1.160 12 residues pruned to eliminate duplicates Z: 7 2.861 1.359 0.827 0.209 0.833 0.667 CB 0.796 Z: 16 8.061 1.566 0.269 0.454 0.867 0.600 N 1.267 16 residues pruned to eliminate duplicates Z: 9 5.377 1.676 0.389 0.423 0.750 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 6.004 1.609 0.476 0.820 0.800 0.400 N 1.070 6 residues pruned to eliminate duplicates Z: 6 3.028 1.507 0.128 0.795 0.800 0.800 CB 0.769 Z: 23 8.922 1.602 0.449 0.440 0.818 0.500 CB 1.066 10 residues pruned to eliminate duplicates Z: 7 7.771 1.373 0.789 0.805 1.000 1.000 CB 0.990 7 residues pruned to eliminate duplicates Z: 13 11.538 1.666 0.721 0.583 0.833 0.667 N 1.287 13 residues pruned to eliminate duplicates Z: 16 13.798 1.641 0.908 0.536 0.867 0.533 N 1.267 16 residues pruned to eliminate duplicates Z: 9 8.043 1.690 0.811 0.627 0.875 0.750 CA 0.942 9 residues pruned to eliminate duplicates Z: 7 3.811 1.491 0.352 0.516 0.667 0.667 N 1.139 7 residues pruned to eliminate duplicates Z: 6 3.442 1.520 0.538 0.293 0.800 0.600 O 1.038 Z: 14 8.284 1.580 0.389 0.554 0.846 0.692 CB 1.174 25 residues pruned to eliminate duplicates Z: 8 7.376 1.632 0.158 0.877 1.000 0.857 CA 1.071 8 residues pruned to eliminate duplicates Z: 6 4.811 1.442 0.488 0.744 1.000 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 8 4.366 1.297 0.613 0.755 1.000 0.857 N 0.629 Z: 6 5.078 1.632 0.192 0.750 0.800 0.200 CB 1.168 6 residues pruned to eliminate duplicates Z: 13 9.385 1.679 0.553 0.771 0.833 0.417 CB 0.981 14 residues pruned to eliminate duplicates Z: 11 9.169 1.285 1.054 0.760 1.000 0.800 CA 0.872 6 1.516 1.451 0.039 0.299 0.800 0.600 N 0.703 ? Z: 11 8.777 1.585 0.278 0.750 0.900 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 6 2.623 1.518 0.180 0.799 0.800 0.400 CB 0.631 Z: 10 10.517 1.631 0.563 0.725 0.889 0.778 CA 1.262 9 residues pruned to eliminate duplicates Z: 11 7.836 1.505 0.435 0.868 0.900 0.800 CA 0.932 11 residues pruned to eliminate duplicates Z: 8 4.100 1.518 0.709 0.444 0.714 0.429 CA 0.886 Z: 9 5.335 1.347 0.826 0.349 0.875 0.375 N 1.033 Z: 9 2.987 1.554 0.365 0.820 0.875 0.625 CB 0.431 5 residues pruned to eliminate duplicates Z: 9 10.632 1.699 1.046 0.788 1.000 0.750 CB 0.840 8 residues pruned to eliminate duplicates Z: 6 3.727 1.501 0.195 0.731 1.000 1.000 CA 0.755 Z: 7 8.616 1.622 0.826 0.682 1.000 0.500 N 1.005 9 residues pruned to eliminate duplicates Z: 11 10.903 1.623 0.617 0.871 0.900 0.900 CA 1.065 11 residues pruned to eliminate duplicates Z: 14 12.329 1.648 0.675 0.891 1.000 0.692 CB 0.890 14 residues pruned to eliminate duplicates Z: 10 5.907 1.534 0.669 0.278 1.000 0.444 CB 0.988 Z: 6 3.825 1.690 0.481 0.429 1.000 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 11 6.266 1.619 0.191 0.495 0.900 0.700 N 1.148 11 residues pruned to eliminate duplicates Z: 10 9.514 1.726 0.367 0.739 1.000 0.667 CA 1.084 10 residues pruned to eliminate duplicates Z: 14 8.550 1.392 0.473 0.865 1.000 0.692 CB 0.848 14 residues pruned to eliminate duplicates Z: 8 6.145 1.479 0.639 0.767 0.857 0.714 CB 0.882 7 residues pruned to eliminate duplicates Z: 7 4.767 1.751 0.221 0.877 0.667 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 11 10.375 1.602 0.669 0.599 0.900 0.700 CA 1.240 11 residues pruned to eliminate duplicates Z: 7 2.899 1.488 -0.213 0.663 1.000 0.833 CB 0.869 Z: 9 4.112 1.438 0.347 0.364 0.750 0.500 N 1.158 8 residues pruned to eliminate duplicates Z: 7 4.643 1.576 0.567 0.502 0.833 0.667 CB 0.919 Z: 8 8.926 1.609 0.537 0.739 0.857 0.857 CB 1.284 9 residues pruned to eliminate duplicates Z: 11 8.152 1.588 0.598 0.646 0.900 0.500 CB 0.985 10 residues pruned to eliminate duplicates Z: 6 5.783 1.634 0.803 0.571 1.000 0.600 CB 0.819 5 residues pruned to eliminate duplicates Z: 8 3.486 1.406 0.168 0.342 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 11 2.642 1.378 0.748 0.206 0.600 0.300 CB 0.819 Z: 11 14.893 1.796 0.845 0.741 0.900 0.800 CA 1.272 11 residues pruned to eliminate duplicates Z: 14 6.485 1.654 0.329 0.532 0.769 0.615 CB 1.031 12 residues pruned to eliminate duplicates Z: 10 6.596 1.723 0.176 0.628 0.889 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 20 14.937 1.684 0.798 0.644 0.789 0.684 CA 1.254 20 residues pruned to eliminate duplicates Z: 19 19.712 1.825 0.553 0.855 0.944 0.667 CB 1.281 22 residues pruned to eliminate duplicates Z: 12 16.933 1.884 0.752 0.648 1.000 0.818 CA 1.347 12 residues pruned to eliminate duplicates Z: 12 5.627 1.605 0.464 0.806 0.909 0.727 CB 0.608 12 residues pruned to eliminate duplicates Z: 8 8.546 1.428 1.246 0.757 0.857 0.714 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 6.419 1.641 0.109 0.741 0.857 0.857 CB 1.254 8 residues pruned to eliminate duplicates 6 0.688 1.447 0.379 0.295 0.400 0.400 CB 0.485 ? Z: 14 17.346 1.730 0.824 0.789 1.000 0.846 CA 1.183 11 residues pruned to eliminate duplicates Z: 12 8.187 1.420 0.740 0.468 0.909 0.545 O 1.135 12 residues pruned to eliminate duplicates Z: 9 4.225 1.438 0.514 0.676 0.750 0.750 CA 0.778 8 residues pruned to eliminate duplicates Z: 14 5.113 1.631 0.307 0.452 0.769 0.538 CB 0.909 14 residues pruned to eliminate duplicates Z: 7 2.876 1.216 0.443 0.398 0.833 0.667 N 0.894 Z: 6 2.152 1.407 0.360 0.375 0.800 0.400 CB 0.719 Z: 7 3.307 1.429 0.370 0.594 0.667 0.333 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 3.024 1.450 0.380 0.469 0.800 0.600 CB 0.872 Z: 12 5.108 1.572 0.247 0.777 0.727 0.636 CB 0.846 12 residues pruned to eliminate duplicates Z: 7 2.864 1.387 0.257 0.247 1.000 0.500 CB 0.897 Z: 8 6.382 1.600 0.652 0.858 1.000 0.714 CB 0.672 7 residues pruned to eliminate duplicates Z: 14 10.792 1.779 0.470 0.634 0.923 0.615 CA 1.093 13 residues pruned to eliminate duplicates Z: 9 4.665 1.580 0.791 0.741 0.875 0.875 CB 0.537 Z: 6 2.938 1.569 0.158 0.885 1.000 0.800 CA 0.522 12 residues pruned to eliminate duplicates Z: 11 4.548 1.524 0.772 0.350 0.800 0.600 CB 0.783 11 residues pruned to eliminate duplicates Z: 11 5.048 1.678 0.190 0.280 0.900 0.500 CA 1.138 11 residues pruned to eliminate duplicates Z: 8 3.555 1.467 0.129 0.466 0.857 0.429 O 0.979 Z: 10 8.240 1.511 0.964 0.562 0.778 0.556 CB 1.121 Z: 9 5.363 1.549 0.747 0.350 0.875 0.375 CB 0.942 9 residues pruned to eliminate duplicates 7 1.561 1.344 0.225 0.353 0.667 0.500 CB 0.681 ? Z: 13 10.681 1.651 0.557 0.907 0.917 0.750 CB 0.930 13 residues pruned to eliminate duplicates Z: 9 9.560 1.680 0.551 0.814 1.000 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 16 11.365 1.767 0.665 0.557 1.000 0.667 CB 0.944 26 residues pruned to eliminate duplicates Z: 12 10.319 1.759 0.513 0.643 1.000 0.727 N 1.023 11 residues pruned to eliminate duplicates 6 1.299 1.361 -0.210 0.374 0.800 0.600 N 0.772 ? Z: 16 13.051 1.744 0.827 0.664 0.800 0.667 CB 1.137 15 residues pruned to eliminate duplicates Z: 7 3.093 1.759 0.091 0.405 0.667 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 11 10.885 1.761 0.683 0.708 1.000 0.800 N 0.961 11 residues pruned to eliminate duplicates Z: 11 9.172 1.529 0.641 0.758 0.900 0.800 CB 1.021 10 residues pruned to eliminate duplicates Z: 7 3.364 1.664 -0.207 0.675 0.833 0.500 CB 1.063 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.670 1.622 0.405 0.393 0.889 0.444 CB 0.860 10 residues pruned to eliminate duplicates Z: 6 3.772 1.374 1.169 0.377 1.000 0.800 CA 0.646 5 residues pruned to eliminate duplicates Z: 7 3.443 1.438 0.205 0.379 0.833 0.333 CB 1.107 7 residues pruned to eliminate duplicates Z: 10 6.837 1.590 0.420 0.403 0.889 0.333 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 2.707 1.417 0.282 0.418 0.800 0.600 N 0.908 6 residues pruned to eliminate duplicates Z: 6 8.426 1.616 0.513 0.654 1.000 0.800 N 1.335 6 residues pruned to eliminate duplicates Z: 6 3.545 1.524 0.255 0.422 0.800 0.800 CB 1.125 Z: 9 13.565 1.731 0.446 0.876 1.000 0.875 CB 1.392 9 residues pruned to eliminate duplicates Z: 12 11.760 1.566 0.522 0.756 1.000 0.909 CB 1.184 11 residues pruned to eliminate duplicates Z: 9 13.508 1.677 0.773 0.867 1.000 0.875 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 8.423 1.631 0.588 0.735 0.900 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 12 7.563 1.675 0.380 0.466 0.909 0.545 CB 1.124 12 residues pruned to eliminate duplicates Z: 9 7.695 1.666 0.466 0.722 0.875 0.625 CB 1.041 9 residues pruned to eliminate duplicates Z: 11 8.532 1.617 0.523 0.567 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 11 9.315 1.664 0.530 0.719 0.900 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 6.289 1.432 0.488 0.633 0.889 0.444 CB 0.977 7 residues pruned to eliminate duplicates Z: 6 3.710 1.460 0.168 0.756 0.800 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 5.007 1.673 0.217 0.689 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 7 3.543 1.528 0.082 0.609 0.833 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 5.629 1.455 0.157 0.867 1.000 0.857 CB 0.925 8 residues pruned to eliminate duplicates Z: 9 7.935 1.339 0.663 0.811 1.000 0.875 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 7.819 1.556 0.412 0.753 1.000 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 8 6.867 1.618 0.817 0.655 0.714 0.429 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 7.148 1.530 0.749 0.533 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 8 7.883 1.623 0.627 0.631 1.000 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 3.977 1.414 0.789 0.470 0.857 0.286 CB 0.715 8 residues pruned to eliminate duplicates Z: 8 9.416 2.014 0.675 0.457 0.857 0.714 CA 1.286 8 residues pruned to eliminate duplicates Z: 7 3.798 1.570 0.646 0.187 0.833 0.333 N 1.048 7 residues pruned to eliminate duplicates Z: 12 7.815 1.754 0.618 0.369 0.818 0.545 CA 1.167 12 residues pruned to eliminate duplicates Z: 10 5.519 1.708 0.450 0.346 0.778 0.444 CA 1.129 10 residues pruned to eliminate duplicates Z: 8 9.118 1.864 0.895 0.480 0.857 0.714 N 1.162 9 residues pruned to eliminate duplicates Z: 8 3.940 1.429 0.337 0.509 1.000 0.714 CB 0.772 8 residues pruned to eliminate duplicates Z: 18 6.575 1.593 0.403 0.417 0.882 0.647 CB 0.882 18 residues pruned to eliminate duplicates Z: 10 3.506 1.599 0.512 0.300 1.000 0.667 CB 0.605 10 residues pruned to eliminate duplicates Z: 17 8.455 1.608 0.290 0.463 0.938 0.625 CB 1.130 14 residues pruned to eliminate duplicates Z: 6 3.696 1.591 0.271 0.390 1.000 0.800 CA 0.918 6 residues pruned to eliminate duplicates Z: 8 5.466 1.756 0.054 0.425 1.000 0.571 CA 1.207 8 residues pruned to eliminate duplicates Z: 10 7.691 1.745 0.229 0.460 0.889 0.778 CA 1.401 10 residues pruned to eliminate duplicates Z: 26 10.177 1.634 0.344 0.468 0.840 0.560 CB 1.140 26 residues pruned to eliminate duplicates Z: 27 11.389 1.670 0.236 0.564 0.923 0.577 CB 1.102 27 residues pruned to eliminate duplicates Z: 26 13.886 1.772 0.503 0.671 0.760 0.560 CB 1.172 21 residues pruned to eliminate duplicates Z: 22 17.832 1.723 0.807 0.753 0.905 0.571 CB 1.102 22 residues pruned to eliminate duplicates Z: 12 14.338 1.848 0.903 0.853 1.000 0.818 CB 0.909 12 residues pruned to eliminate duplicates Z: 20 9.707 1.672 0.652 0.515 0.737 0.316 CB 1.078 20 residues pruned to eliminate duplicates Z: 21 16.241 1.750 0.676 0.744 0.900 0.700 CB 1.106 32 residues pruned to eliminate duplicates Z: 21 19.167 1.763 0.585 0.791 1.000 0.700 CA 1.188 21 residues pruned to eliminate duplicates Z: 36 18.352 1.750 0.370 0.672 0.829 0.600 CB 1.332 47 residues pruned to eliminate duplicates Z: 20 16.961 1.789 0.391 0.840 0.947 0.737 CA 1.231 20 residues pruned to eliminate duplicates Z: 17 8.097 1.818 0.243 0.518 0.812 0.562 CB 1.083 17 residues pruned to eliminate duplicates Z: 15 10.763 1.815 0.481 0.495 0.857 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 14 10.255 1.851 0.410 0.681 0.846 0.615 CB 1.091 14 residues pruned to eliminate duplicates Z: 21 14.211 1.786 0.332 0.724 0.950 0.600 CB 1.149 21 residues pruned to eliminate duplicates Z: 24 14.799 1.800 0.352 0.698 0.913 0.522 CB 1.159 24 residues pruned to eliminate duplicates Z: 20 12.443 1.743 0.314 0.800 1.000 0.684 CB 0.959 20 residues pruned to eliminate duplicates Z: 30 19.488 1.713 0.550 0.788 0.897 0.690 CB 1.181 30 residues pruned to eliminate duplicates Z: 11 8.705 1.603 0.473 0.614 1.000 0.600 CB 1.046 9 residues pruned to eliminate duplicates Z: 20 16.079 1.797 0.366 0.820 1.000 0.842 CA 1.139 21 residues pruned to eliminate duplicates Z: 18 17.182 1.814 0.573 0.755 0.941 0.647 CB 1.236 18 residues pruned to eliminate duplicates Z: 11 8.947 1.665 0.536 0.616 1.000 0.500 N 0.992 11 residues pruned to eliminate duplicates Z: 10 10.244 1.647 0.975 0.705 0.889 0.667 N 0.979 10 residues pruned to eliminate duplicates Z: 19 13.020 1.791 0.515 0.690 0.833 0.667 CB 1.140 19 residues pruned to eliminate duplicates Z: 11 5.962 1.603 0.545 0.680 0.800 0.500 N 0.807 11 residues pruned to eliminate duplicates Z: 17 11.630 1.696 0.680 0.633 0.938 0.500 N 0.960 17 residues pruned to eliminate duplicates Z: 15 9.644 1.556 0.348 0.718 0.929 0.786 CB 1.086 15 residues pruned to eliminate duplicates Z: 15 11.533 1.556 0.454 0.840 0.929 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 10 10.328 1.499 0.744 0.685 1.000 0.889 CA 1.111 10 residues pruned to eliminate duplicates Z: 23 13.113 1.678 0.638 0.722 0.909 0.636 CB 0.915 23 residues pruned to eliminate duplicates Z: 9 10.732 1.468 1.188 0.826 1.000 0.875 CB 0.891 9 residues pruned to eliminate duplicates Z: 16 8.147 1.720 0.934 0.457 0.733 0.400 CB 0.901 16 residues pruned to eliminate duplicates Z: 20 13.941 1.687 0.527 0.573 1.000 0.526 CB 1.157 20 residues pruned to eliminate duplicates Z: 17 11.133 1.714 0.495 0.611 0.938 0.625 CB 1.043 17 residues pruned to eliminate duplicates Z: 9 5.877 1.682 0.459 0.585 1.000 1.000 CB 0.780 9 residues pruned to eliminate duplicates Z: 16 12.343 1.668 0.559 0.620 1.000 0.867 CB 1.094 16 residues pruned to eliminate duplicates Z: 15 9.813 1.704 0.582 0.563 0.929 0.714 CB 0.986 15 residues pruned to eliminate duplicates Z: 39 21.023 1.783 0.497 0.578 0.921 0.579 CB 1.286 39 residues pruned to eliminate duplicates Z: 14 11.156 1.734 0.588 0.661 0.923 0.538 CB 1.048 14 residues pruned to eliminate duplicates Z: 33 20.296 1.815 0.372 0.584 0.969 0.625 CB 1.372 33 residues pruned to eliminate duplicates Z: 13 6.634 1.716 0.813 0.429 0.667 0.500 CB 0.994 13 residues pruned to eliminate duplicates Z: 32 19.849 1.825 0.478 0.571 0.903 0.710 CB 1.366 32 residues pruned to eliminate duplicates Z: 33 19.794 1.846 0.320 0.571 1.000 0.594 CB 1.341 33 residues pruned to eliminate duplicates Z: 36 19.588 1.788 0.450 0.533 0.914 0.543 CB 1.352 36 residues pruned to eliminate duplicates Z: 26 14.343 1.744 0.321 0.597 0.920 0.480 CB 1.234 26 residues pruned to eliminate duplicates Z: 34 15.376 1.801 0.364 0.537 0.848 0.545 CB 1.239 34 residues pruned to eliminate duplicates Z: 39 20.545 1.819 0.503 0.537 0.921 0.500 CB 1.276 39 residues pruned to eliminate duplicates Z: 17 13.308 1.619 0.505 0.811 0.938 0.500 CB 1.112 17 residues pruned to eliminate duplicates Z: 38 22.091 1.801 0.440 0.585 0.946 0.622 CB 1.364 38 residues pruned to eliminate duplicates Z: 26 12.755 1.707 0.437 0.525 0.920 0.440 CB 1.103 26 residues pruned to eliminate duplicates Z: 33 20.870 1.845 0.399 0.597 0.969 0.594 CB 1.345 33 residues pruned to eliminate duplicates Z: 34 20.408 1.849 0.550 0.552 0.909 0.515 CB 1.296 34 residues pruned to eliminate duplicates Z: 21 14.160 1.827 0.498 0.456 0.850 0.600 CB 1.423 21 residues pruned to eliminate duplicates Z: 38 20.649 1.818 0.524 0.568 0.919 0.622 CB 1.248 38 residues pruned to eliminate duplicates Z: 38 20.359 1.812 0.434 0.586 0.892 0.703 CB 1.331 38 residues pruned to eliminate duplicates Z: 23 19.564 1.846 0.579 0.498 1.000 0.545 CB 1.434 23 residues pruned to eliminate duplicates Z: 22 16.562 1.808 0.529 0.420 1.000 0.524 CA 1.422 22 residues pruned to eliminate duplicates Z: 24 18.071 1.863 0.395 0.533 1.000 0.652 CB 1.404 24 residues pruned to eliminate duplicates Z: 39 19.282 1.807 0.438 0.559 0.921 0.605 CB 1.235 39 residues pruned to eliminate duplicates Z: 40 20.732 1.769 0.605 0.515 0.897 0.462 CB 1.284 49 residues pruned to eliminate duplicates Z: 6 3.945 1.983 0.272 0.443 0.800 0.000 CA 0.927 Z: 6 8.676 1.914 0.872 0.410 1.000 0.400 CA 1.190 15 residues pruned to eliminate duplicates Z: 7 5.965 1.757 0.709 0.301 1.000 0.333 CA 1.013 7 residues pruned to eliminate duplicates Z: 6 6.692 1.871 0.626 0.295 0.800 0.600 N 1.546 6 residues pruned to eliminate duplicates Z: 20 15.657 1.890 0.515 0.431 0.947 0.474 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 4.508 1.581 0.835 0.294 0.800 0.200 CA 1.095 6 residues pruned to eliminate duplicates Z: 13 11.166 1.826 0.550 0.407 0.917 0.500 CA 1.369 13 residues pruned to eliminate duplicates Z: 15 14.304 1.814 0.833 0.494 0.857 0.500 CA 1.350 15 residues pruned to eliminate duplicates Z: 10 13.536 1.970 0.750 0.576 0.889 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 21 14.898 1.664 0.903 0.616 0.800 0.600 CB 1.179 23 residues pruned to eliminate duplicates Z: 8 7.857 1.596 0.492 0.721 1.000 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 12 6.132 1.625 0.673 0.403 0.636 0.364 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 8.766 1.579 0.792 0.368 0.909 0.364 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 4.324 1.640 0.514 0.397 1.000 0.200 CB 0.868 Z: 15 8.253 1.596 0.469 0.684 0.786 0.500 CB 1.011 15 residues pruned to eliminate duplicates Z: 13 5.838 1.582 0.691 0.295 0.833 0.333 CB 0.951 19 residues pruned to eliminate duplicates Z: 17 9.455 1.456 0.849 0.616 0.938 0.500 CB 0.839 17 residues pruned to eliminate duplicates Z: 14 5.788 1.577 0.298 0.563 0.846 0.462 CB 0.872 14 residues pruned to eliminate duplicates Z: 20 12.079 1.697 0.457 0.752 0.842 0.579 CB 1.063 20 residues pruned to eliminate duplicates Z: 21 13.765 1.677 0.642 0.701 0.900 0.700 CB 1.034 21 residues pruned to eliminate duplicates Z: 16 6.695 1.558 0.493 0.550 0.733 0.467 CB 0.965 16 residues pruned to eliminate duplicates Z: 9 4.688 1.723 0.468 0.388 0.625 0.375 N 1.181 9 residues pruned to eliminate duplicates Z: 16 12.159 1.650 0.600 0.701 0.933 0.600 CB 1.060 16 residues pruned to eliminate duplicates Z: 6 5.331 1.875 0.144 0.752 0.800 0.400 N 1.109 6 residues pruned to eliminate duplicates Z: 11 5.833 1.653 0.302 0.500 0.700 0.200 CB 1.225 11 residues pruned to eliminate duplicates Z: 11 6.566 1.694 0.347 0.614 0.700 0.300 CB 1.166 11 residues pruned to eliminate duplicates Z: 13 11.339 1.725 0.643 0.541 0.917 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 10 8.883 1.704 0.553 0.700 0.889 0.667 CB 1.049 10 residues pruned to eliminate duplicates Z: 10 12.217 1.716 0.967 0.671 1.000 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 12 10.254 1.695 0.794 0.543 0.818 0.818 CB 1.192 12 residues pruned to eliminate duplicates Z: 13 7.358 1.617 0.359 0.474 0.917 0.500 CB 1.083 13 residues pruned to eliminate duplicates Z: 12 11.093 1.836 0.548 0.581 1.000 0.727 CB 1.089 12 residues pruned to eliminate duplicates Z: 11 11.761 1.855 0.495 0.751 0.900 0.500 CB 1.191 11 residues pruned to eliminate duplicates Z: 23 12.322 1.767 0.565 0.519 0.818 0.636 CB 1.140 38 residues pruned to eliminate duplicates Z: 12 18.109 1.886 0.799 0.829 1.000 0.818 CB 1.211 12 residues pruned to eliminate duplicates Z: 19 18.480 1.765 0.900 0.728 0.889 0.556 N 1.190 19 residues pruned to eliminate duplicates Z: 14 20.089 1.904 0.817 0.779 1.000 0.769 CB 1.259 14 residues pruned to eliminate duplicates Z: 38 16.273 1.797 0.689 0.460 0.757 0.514 CB 1.213 25 residues pruned to eliminate duplicates Z: 18 14.367 1.694 0.589 0.820 0.882 0.529 CB 1.111 18 residues pruned to eliminate duplicates Z: 15 6.728 1.696 0.523 0.326 0.714 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 25 11.170 1.675 0.640 0.487 0.750 0.542 CB 1.122 25 residues pruned to eliminate duplicates Z: 16 8.064 1.686 0.575 0.351 0.733 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 23 18.015 1.836 0.675 0.570 0.864 0.636 CA 1.351 23 residues pruned to eliminate duplicates Z: 12 5.461 1.685 0.390 0.188 0.818 0.455 CB 1.250 12 residues pruned to eliminate duplicates Z: 26 11.125 1.738 0.525 0.446 0.840 0.480 CB 1.056 26 residues pruned to eliminate duplicates Z: 10 4.331 1.707 0.323 0.192 0.667 0.556 CA 1.385 10 residues pruned to eliminate duplicates Z: 9 4.703 1.738 0.523 0.227 0.625 0.500 N 1.382 9 residues pruned to eliminate duplicates Z: 17 6.968 1.691 0.512 0.328 0.625 0.500 N 1.317 24 residues pruned to eliminate duplicates Z: 11 2.694 1.681 0.224 0.263 0.500 0.300 CB 1.085 11 residues pruned to eliminate duplicates Z: 31 14.112 1.790 0.653 0.429 0.833 0.467 CB 1.125 31 residues pruned to eliminate duplicates Z: 43 15.655 1.728 0.652 0.431 0.786 0.452 CB 1.157 53 residues pruned to eliminate duplicates Z: 6 4.186 1.653 0.067 0.385 1.000 0.400 N 1.200 6 residues pruned to eliminate duplicates Z: 13 6.411 1.647 0.393 0.291 0.750 0.417 CB 1.360 13 residues pruned to eliminate duplicates Z: 15 9.318 1.803 0.497 0.237 0.929 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 31 18.202 1.757 0.482 0.436 0.967 0.700 N 1.410 31 residues pruned to eliminate duplicates Z: 10 7.268 1.827 0.729 0.282 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 33 16.548 1.790 0.649 0.375 0.875 0.594 CB 1.294 33 residues pruned to eliminate duplicates Z: 19 16.170 1.849 0.460 0.507 1.000 0.667 CB 1.403 19 residues pruned to eliminate duplicates Z: 25 15.485 1.748 0.582 0.409 0.917 0.500 CB 1.373 25 residues pruned to eliminate duplicates Z: 17 15.545 1.867 0.573 0.550 0.875 0.750 CA 1.440 17 residues pruned to eliminate duplicates Z: 28 19.407 1.854 0.686 0.453 0.889 0.741 CB 1.410 28 residues pruned to eliminate duplicates Z: 36 14.160 1.651 0.661 0.344 0.829 0.514 N 1.249 36 residues pruned to eliminate duplicates Z: 21 13.555 1.786 0.571 0.454 0.850 0.600 CB 1.332 21 residues pruned to eliminate duplicates Z: 33 17.841 1.764 0.591 0.414 0.906 0.656 N 1.357 33 residues pruned to eliminate duplicates Z: 47 22.829 1.776 0.610 0.541 0.935 0.739 CB 1.209 48 residues pruned to eliminate duplicates Z: 6 5.676 1.567 0.746 0.398 1.000 0.600 N 1.034 6 residues pruned to eliminate duplicates Z: 29 15.499 1.780 0.564 0.368 0.929 0.536 CB 1.305 29 residues pruned to eliminate duplicates Z: 25 20.093 1.839 0.455 0.722 1.000 0.792 CB 1.254 25 residues pruned to eliminate duplicates Z: 23 14.012 1.732 0.558 0.469 0.864 0.455 CB 1.322 23 residues pruned to eliminate duplicates Z: 41 21.260 1.760 0.630 0.527 0.950 0.675 CB 1.201 41 residues pruned to eliminate duplicates Z: 27 18.510 1.849 0.401 0.678 0.923 0.846 CB 1.290 27 residues pruned to eliminate duplicates Z: 23 12.145 1.769 0.432 0.472 0.818 0.727 CB 1.285 23 residues pruned to eliminate duplicates Z: 37 20.071 1.754 0.397 0.664 0.972 0.750 CA 1.206 37 residues pruned to eliminate duplicates Z: 18 18.228 1.805 0.802 0.774 0.941 0.647 CB 1.134 18 residues pruned to eliminate duplicates Z: 24 19.323 1.776 0.722 0.749 0.913 0.696 CB 1.155 24 residues pruned to eliminate duplicates Z: 18 17.513 1.805 0.684 0.800 1.000 0.765 CB 1.075 18 residues pruned to eliminate duplicates Z: 54 21.197 1.744 0.588 0.541 0.887 0.566 CB 1.139 64 residues pruned to eliminate duplicates Z: 33 18.594 1.845 0.490 0.636 0.938 0.750 CB 1.123 33 residues pruned to eliminate duplicates Z: 19 19.173 1.810 0.746 0.814 1.000 0.778 CB 1.088 19 residues pruned to eliminate duplicates Z: 15 8.393 1.750 0.519 0.404 0.929 0.714 CB 1.005 15 residues pruned to eliminate duplicates Z: 25 18.692 1.740 0.754 0.749 1.000 0.625 CB 1.001 25 residues pruned to eliminate duplicates Z: 18 17.676 1.852 0.665 0.766 1.000 0.824 CB 1.099 18 residues pruned to eliminate duplicates Z: 19 8.455 1.702 0.507 0.441 0.889 0.611 CB 0.929 19 residues pruned to eliminate duplicates Z: 25 14.692 1.757 0.532 0.637 0.958 0.708 CB 1.023 25 residues pruned to eliminate duplicates Z: 21 16.268 1.746 0.788 0.774 0.900 0.600 CB 1.016 21 residues pruned to eliminate duplicates Z: 25 16.167 1.717 0.718 0.730 0.917 0.625 CB 0.992 25 residues pruned to eliminate duplicates Z: 19 17.951 1.787 0.768 0.743 0.944 0.667 CB 1.140 19 residues pruned to eliminate duplicates Z: 23 16.892 1.746 0.774 0.797 0.955 0.682 CB 0.939 23 residues pruned to eliminate duplicates Z: 27 19.305 1.746 0.525 0.774 1.000 0.808 CB 1.116 27 residues pruned to eliminate duplicates Z: 28 18.031 1.740 0.677 0.742 0.926 0.630 CB 1.034 28 residues pruned to eliminate duplicates Z: 26 19.332 1.730 0.673 0.806 1.000 0.560 CB 1.023 26 residues pruned to eliminate duplicates Z: 6 5.057 1.674 0.504 0.546 0.800 0.400 CA 1.073 6 residues pruned to eliminate duplicates Z: 9 4.931 1.621 0.352 0.510 0.875 0.500 CA 0.900 9 residues pruned to eliminate duplicates Z: 8 6.192 1.578 0.442 0.721 0.857 0.857 CA 0.983 8 residues pruned to eliminate duplicates Z: 11 5.279 1.636 0.153 0.490 0.900 0.300 CA 0.992 11 residues pruned to eliminate duplicates Z: 8 5.870 1.610 0.118 0.565 1.000 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 25 11.571 1.699 0.265 0.480 0.875 0.750 CB 1.281 25 residues pruned to eliminate duplicates Z: 20 10.418 1.637 0.471 0.454 0.895 0.579 CB 1.163 20 residues pruned to eliminate duplicates Z: 21 12.908 1.706 0.521 0.460 0.900 0.650 CA 1.288 21 residues pruned to eliminate duplicates Z: 29 18.389 1.760 0.600 0.583 0.929 0.679 CA 1.228 29 residues pruned to eliminate duplicates Z: 17 10.460 1.767 0.265 0.559 0.875 0.562 CA 1.263 17 residues pruned to eliminate duplicates Z: 15 10.140 1.805 0.293 0.545 0.929 0.714 CA 1.197 15 residues pruned to eliminate duplicates Z: 15 10.724 1.798 0.366 0.485 0.929 0.571 CA 1.276 15 residues pruned to eliminate duplicates Z: 16 8.605 1.767 0.242 0.464 0.933 0.467 CA 1.125 16 residues pruned to eliminate duplicates Z: 16 9.978 1.715 0.311 0.527 0.867 0.600 CA 1.286 16 residues pruned to eliminate duplicates Z: 14 8.050 1.683 0.404 0.387 0.846 0.308 CA 1.259 14 residues pruned to eliminate duplicates Z: 25 14.723 1.772 0.487 0.557 0.875 0.667 CA 1.234 25 residues pruned to eliminate duplicates Z: 24 17.379 1.814 0.469 0.572 0.913 0.565 CA 1.389 24 residues pruned to eliminate duplicates Z: 16 12.721 1.808 0.416 0.567 0.933 0.600 CA 1.288 16 residues pruned to eliminate duplicates Z: 12 6.970 1.811 0.300 0.304 0.818 0.273 CB 1.357 12 residues pruned to eliminate duplicates Z: 13 7.464 1.786 0.457 0.245 0.833 0.500 CA 1.334 13 residues pruned to eliminate duplicates Z: 15 11.017 1.799 0.320 0.511 0.929 0.643 CA 1.320 15 residues pruned to eliminate duplicates Z: 31 14.753 1.711 0.634 0.526 0.800 0.400 CB 1.174 31 residues pruned to eliminate duplicates Z: 22 12.886 1.762 0.402 0.551 0.905 0.524 CB 1.197 22 residues pruned to eliminate duplicates Z: 27 15.985 1.761 0.456 0.570 0.923 0.462 CB 1.237 27 residues pruned to eliminate duplicates Z: 40 19.464 1.729 0.587 0.576 0.872 0.590 CB 1.211 30 residues pruned to eliminate duplicates Z: 14 9.338 1.547 0.568 0.662 0.769 0.615 CA 1.194 12 residues pruned to eliminate duplicates Z: 13 7.308 1.481 0.483 0.530 0.750 0.500 CB 1.243 12 residues pruned to eliminate duplicates Z: 14 9.627 1.622 0.207 0.800 0.846 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 6.145 1.547 0.220 0.484 0.857 0.429 CB 1.031 16 residues pruned to eliminate duplicates Z: 12 11.458 1.689 0.459 0.761 1.000 0.727 CB 1.111 12 residues pruned to eliminate duplicates Z: 13 11.438 1.635 0.338 0.788 1.000 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 11 12.474 1.688 0.388 0.863 1.000 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 12.668 1.580 0.691 0.786 1.000 0.909 CB 1.112 11 residues pruned to eliminate duplicates Z: 13 13.479 1.616 0.464 0.829 1.000 0.917 CA 1.237 13 residues pruned to eliminate duplicates Z: 24 16.044 1.637 0.704 0.735 0.957 0.826 CB 1.016 24 residues pruned to eliminate duplicates Z: 13 12.884 1.607 0.468 0.816 1.000 0.833 CA 1.198 14 residues pruned to eliminate duplicates Z: 6 7.040 1.638 0.288 0.838 1.000 1.000 CA 1.115 6 residues pruned to eliminate duplicates Z: 10 6.608 1.520 0.374 0.743 0.778 0.444 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 8.456 1.714 0.520 0.837 1.000 0.500 CB 0.859 9 residues pruned to eliminate duplicates Z: 13 10.525 1.754 0.721 0.662 0.917 0.500 CB 0.945 13 residues pruned to eliminate duplicates Z: 20 14.272 1.681 0.633 0.632 0.895 0.474 CB 1.177 20 residues pruned to eliminate duplicates Z: 20 8.326 1.628 0.623 0.429 0.737 0.316 N 1.056 20 residues pruned to eliminate duplicates Z: 16 9.148 1.527 0.652 0.640 0.867 0.333 CB 0.948 16 residues pruned to eliminate duplicates Z: 8 7.311 1.480 0.465 0.813 0.857 0.857 CB 1.132 8 residues pruned to eliminate duplicates Z: 24 11.201 1.693 0.375 0.533 0.913 0.478 CB 1.064 24 residues pruned to eliminate duplicates Z: 23 13.291 1.722 0.568 0.493 0.864 0.455 CB 1.224 23 residues pruned to eliminate duplicates Z: 16 8.234 1.580 0.319 0.388 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 23 9.948 1.595 0.591 0.429 0.818 0.364 CB 1.099 23 residues pruned to eliminate duplicates Z: 14 8.861 1.699 0.746 0.363 0.769 0.462 CB 1.249 14 residues pruned to eliminate duplicates Z: 15 8.135 1.683 0.586 0.217 0.857 0.429 CB 1.326 15 residues pruned to eliminate duplicates Z: 22 9.241 1.632 0.438 0.337 0.857 0.476 CB 1.199 28 residues pruned to eliminate duplicates Z: 7 6.692 1.401 0.765 0.574 1.000 0.333 CB 1.029 Z: 16 7.716 1.470 0.127 0.679 0.933 0.333 CB 1.093 19 residues pruned to eliminate duplicates Z: 16 8.672 1.549 0.606 0.589 0.733 0.333 CB 1.128 16 residues pruned to eliminate duplicates Z: 16 6.262 1.461 0.452 0.400 0.667 0.133 N 1.271 16 residues pruned to eliminate duplicates Z: 38 16.794 1.657 0.659 0.446 0.919 0.324 CB 1.156 44 residues pruned to eliminate duplicates Z: 6 4.126 1.259 0.378 0.752 1.000 0.600 CB 0.850 6 residues pruned to eliminate duplicates Z: 8 4.707 1.706 0.020 0.708 0.857 0.429 CB 0.987 8 residues pruned to eliminate duplicates Z: 18 13.292 1.822 0.386 0.645 0.941 0.588 CB 1.185 18 residues pruned to eliminate duplicates Z: 12 7.389 1.719 0.387 0.508 0.818 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 19 11.134 1.802 0.366 0.502 0.889 0.556 CB 1.197 19 residues pruned to eliminate duplicates Z: 19 13.724 1.810 0.396 0.603 0.889 0.556 CB 1.305 19 residues pruned to eliminate duplicates Z: 21 11.140 1.695 0.434 0.448 0.950 0.600 CB 1.137 21 residues pruned to eliminate duplicates Z: 20 12.595 1.830 0.518 0.503 0.895 0.632 CB 1.159 20 residues pruned to eliminate duplicates Z: 35 20.637 1.885 0.547 0.549 0.912 0.735 CB 1.270 35 residues pruned to eliminate duplicates Z: 37 16.195 1.836 0.471 0.455 0.917 0.556 CB 1.142 37 residues pruned to eliminate duplicates Z: 33 13.962 1.711 0.487 0.410 0.875 0.500 CB 1.219 33 residues pruned to eliminate duplicates Z: 33 19.059 1.873 0.583 0.522 0.875 0.625 CB 1.270 33 residues pruned to eliminate duplicates Z: 35 15.026 1.839 0.382 0.490 0.941 0.647 CB 1.088 35 residues pruned to eliminate duplicates Z: 18 12.212 1.774 0.522 0.510 0.882 0.647 CB 1.231 18 residues pruned to eliminate duplicates Z: 18 15.179 1.901 0.649 0.600 0.882 0.529 CB 1.210 19 residues pruned to eliminate duplicates Z: 6 2.301 1.325 0.855 0.439 0.800 0.400 CA 0.558 6 residues pruned to eliminate duplicates Z: 12 21.621 1.996 0.660 0.779 1.000 0.909 CB 1.538 12 residues pruned to eliminate duplicates Z: 7 4.783 1.314 1.147 0.482 1.000 0.667 N 0.705 7 residues pruned to eliminate duplicates Z: 39 20.543 1.851 0.518 0.517 0.895 0.605 CB 1.304 39 residues pruned to eliminate duplicates Z: 50 16.043 1.759 0.391 0.366 0.878 0.571 CB 1.232 50 residues pruned to eliminate duplicates Z: 40 18.918 1.847 0.576 0.435 0.846 0.487 CB 1.315 40 residues pruned to eliminate duplicates Z: 40 19.517 1.822 0.554 0.492 0.897 0.513 CB 1.239 40 residues pruned to eliminate duplicates Z: 30 13.134 1.827 0.413 0.413 0.793 0.552 CB 1.305 30 residues pruned to eliminate duplicates Z: 14 10.874 1.656 0.568 0.621 0.846 0.538 CA 1.224 12 residues pruned to eliminate duplicates Z: 15 11.031 1.558 0.478 0.794 1.000 0.643 CA 0.990 13 residues pruned to eliminate duplicates Z: 12 16.468 1.762 0.999 0.818 1.000 0.818 CA 1.070 14 residues pruned to eliminate duplicates Z: 12 14.732 1.751 0.920 0.766 1.000 0.636 CA 1.043 12 residues pruned to eliminate duplicates Z: 11 13.729 1.700 0.795 0.843 1.000 0.900 N 1.059 11 residues pruned to eliminate duplicates Z: 13 14.406 1.637 0.859 0.719 1.000 0.500 N 1.121 13 residues pruned to eliminate duplicates Z: 9 13.649 1.846 0.903 0.778 0.875 0.750 CA 1.228 9 residues pruned to eliminate duplicates Z: 13 13.477 1.663 0.937 0.686 0.917 0.583 N 1.111 13 residues pruned to eliminate duplicates Z: 24 14.673 1.862 0.322 0.544 0.913 0.652 CB 1.304 12 residues pruned to eliminate duplicates Z: 11 11.735 1.719 0.536 0.868 1.000 1.000 N 1.027 11 residues pruned to eliminate duplicates Z: 26 11.707 1.624 0.367 0.585 0.880 0.600 CB 1.106 26 residues pruned to eliminate duplicates Z: 17 10.127 1.732 0.297 0.487 0.875 0.625 CA 1.305 17 residues pruned to eliminate duplicates Z: 18 9.703 1.692 0.390 0.533 0.824 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 11 14.291 1.792 0.641 0.705 1.000 0.700 CA 1.275 11 residues pruned to eliminate duplicates Z: 11 7.590 1.635 0.576 0.463 0.800 0.400 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 5.045 1.449 1.096 0.416 1.000 1.000 CA 0.811 Z: 6 2.811 1.336 0.359 0.256 0.800 0.200 C 1.145 6 residues pruned to eliminate duplicates Z: 23 7.234 1.624 0.420 0.486 0.682 0.455 CB 0.994 29 residues pruned to eliminate duplicates Z: 28 12.700 1.678 0.401 0.538 0.926 0.630 CB 1.082 28 residues pruned to eliminate duplicates Z: 22 11.288 1.686 0.406 0.562 0.905 0.524 CB 1.081 22 residues pruned to eliminate duplicates Z: 20 9.693 1.674 0.413 0.427 0.895 0.474 CA 1.134 20 residues pruned to eliminate duplicates Z: 13 7.151 1.639 0.380 0.508 0.917 0.417 CB 0.987 13 residues pruned to eliminate duplicates Z: 22 10.549 1.687 0.285 0.431 0.952 0.429 CB 1.197 22 residues pruned to eliminate duplicates Z: 22 13.550 1.740 0.424 0.552 0.905 0.524 CB 1.253 22 residues pruned to eliminate duplicates Z: 12 4.190 1.423 0.144 0.513 0.818 0.182 CB 0.936 12 residues pruned to eliminate duplicates Z: 16 7.229 1.662 0.232 0.599 0.867 0.600 CB 0.957 16 residues pruned to eliminate duplicates Z: 29 11.795 1.670 0.240 0.550 0.893 0.571 CB 1.148 29 residues pruned to eliminate duplicates Z: 9 5.642 1.573 0.407 0.528 0.875 0.750 CA 1.002 9 residues pruned to eliminate duplicates Z: 9 5.419 1.523 0.243 0.671 0.875 0.750 CA 0.988 9 residues pruned to eliminate duplicates Z: 14 5.503 1.578 0.304 0.402 0.846 0.615 N 0.971 14 residues pruned to eliminate duplicates Z: 9 6.221 1.624 0.380 0.728 1.000 0.875 CA 0.800 9 residues pruned to eliminate duplicates Z: 10 7.936 1.611 0.577 0.540 0.778 0.556 CA 1.286 10 residues pruned to eliminate duplicates Z: 14 8.462 1.699 0.418 0.667 0.846 0.462 CA 0.986 15 residues pruned to eliminate duplicates Z: 22 10.708 1.633 0.406 0.707 0.905 0.667 CB 0.932 22 residues pruned to eliminate duplicates Z: 6 6.157 1.850 0.438 0.597 1.000 0.400 CA 0.944 6 residues pruned to eliminate duplicates Z: 10 5.713 1.651 0.804 0.545 0.778 0.333 CA 0.786 10 residues pruned to eliminate duplicates Z: 7 4.427 1.674 0.402 0.531 0.833 0.500 CA 0.897 7 residues pruned to eliminate duplicates Z: 11 7.475 1.703 0.419 0.664 0.900 0.600 CB 0.933 11 residues pruned to eliminate duplicates Z: 13 5.923 1.617 0.195 0.611 1.000 0.667 CB 0.797 13 residues pruned to eliminate duplicates Z: 19 10.640 1.675 0.668 0.533 0.778 0.389 CB 1.117 17 residues pruned to eliminate duplicates Z: 9 7.765 1.687 0.699 0.811 1.000 0.750 CA 0.730 11 residues pruned to eliminate duplicates Z: 9 6.138 1.695 0.431 0.745 0.750 0.375 CB 0.958 9 residues pruned to eliminate duplicates Z: 9 5.439 1.609 0.414 0.579 0.875 0.625 CB 0.896 5 residues pruned to eliminate duplicates Z: 6 3.194 1.314 0.618 0.296 1.000 0.400 CA 0.844 6 residues pruned to eliminate duplicates Z: 15 8.632 1.811 0.436 0.498 0.857 0.857 CB 1.037 15 residues pruned to eliminate duplicates Z: 17 10.346 1.703 0.493 0.634 0.938 0.812 CB 0.956 17 residues pruned to eliminate duplicates Z: 12 12.287 1.837 0.646 0.668 1.000 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 13 11.566 1.767 0.784 0.606 0.917 0.750 CB 1.045 13 residues pruned to eliminate duplicates Z: 10 15.028 1.896 0.668 0.733 1.000 0.889 CB 1.285 10 residues pruned to eliminate duplicates Z: 14 11.030 1.784 0.615 0.545 0.923 0.846 CB 1.101 14 residues pruned to eliminate duplicates Z: 17 11.186 1.605 0.343 0.756 1.000 0.750 CB 1.033 17 residues pruned to eliminate duplicates Z: 22 9.436 1.643 0.517 0.451 0.905 0.571 CB 0.960 22 residues pruned to eliminate duplicates Z: 21 10.925 1.649 0.551 0.596 1.000 0.800 CB 0.872 21 residues pruned to eliminate duplicates Z: 20 11.155 1.775 0.458 0.503 0.895 0.737 CB 1.102 20 residues pruned to eliminate duplicates Z: 38 13.689 1.603 0.602 0.537 0.946 0.595 CB 0.894 38 residues pruned to eliminate duplicates Z: 31 10.877 1.638 0.446 0.448 0.867 0.667 CB 1.020 38 residues pruned to eliminate duplicates Z: 14 7.070 1.691 0.359 0.729 0.923 0.692 CB 0.752 14 residues pruned to eliminate duplicates Z: 27 15.213 1.719 0.655 0.646 1.000 0.692 CB 0.916 27 residues pruned to eliminate duplicates Z: 26 11.783 1.671 0.374 0.681 0.960 0.680 CB 0.905 26 residues pruned to eliminate duplicates Z: 15 8.082 1.602 0.427 0.861 0.929 0.786 CB 0.748 15 residues pruned to eliminate duplicates Z: 29 15.383 1.692 0.626 0.686 1.000 0.750 CB 0.891 29 residues pruned to eliminate duplicates Z: 29 11.780 1.678 0.393 0.681 0.929 0.893 CB 0.868 29 residues pruned to eliminate duplicates Z: 9 8.920 1.762 0.467 0.767 1.000 0.750 CB 0.963 9 residues pruned to eliminate duplicates Z: 29 12.277 1.614 0.503 0.609 0.929 0.679 CB 0.929 29 residues pruned to eliminate duplicates Z: 14 6.625 1.583 0.393 0.543 0.769 0.385 CB 1.038 14 residues pruned to eliminate duplicates Z: 17 7.400 1.606 0.568 0.620 0.688 0.250 CB 0.954 17 residues pruned to eliminate duplicates Z: 9 3.738 1.493 0.162 0.403 0.750 0.375 O 1.124 Z: 10 12.282 1.769 0.376 0.761 1.000 0.333 CA 1.334 19 residues pruned to eliminate duplicates Z: 13 9.082 1.760 0.506 0.514 0.833 0.333 CA 1.170 13 residues pruned to eliminate duplicates Z: 14 6.144 1.645 0.320 0.360 0.769 0.231 CA 1.187 14 residues pruned to eliminate duplicates Z: 57 18.956 1.671 0.415 0.581 0.964 0.571 CB 1.028 57 residues pruned to eliminate duplicates Z: 13 7.015 1.639 0.414 0.511 0.833 0.333 CA 1.037 13 residues pruned to eliminate duplicates Z: 19 14.837 1.768 0.385 0.564 0.944 0.444 N 1.422 19 residues pruned to eliminate duplicates Z: 52 24.084 1.760 0.501 0.521 0.902 0.549 CB 1.387 58 residues pruned to eliminate duplicates Z: 40 18.633 1.792 0.414 0.527 0.897 0.538 CB 1.278 40 residues pruned to eliminate duplicates Z: 28 15.704 1.794 0.425 0.546 0.889 0.630 CB 1.272 28 residues pruned to eliminate duplicates Z: 21 16.891 1.872 0.620 0.470 0.900 0.600 CB 1.426 21 residues pruned to eliminate duplicates Z: 19 15.668 1.885 0.415 0.526 1.000 0.611 CB 1.349 19 residues pruned to eliminate duplicates Z: 27 14.641 1.711 0.624 0.481 0.885 0.538 N 1.190 27 residues pruned to eliminate duplicates Z: 20 10.097 1.739 0.297 0.466 0.842 0.474 CB 1.262 20 residues pruned to eliminate duplicates Z: 23 14.550 1.791 0.443 0.516 0.909 0.682 CB 1.299 23 residues pruned to eliminate duplicates Z: 30 16.864 1.796 0.429 0.623 0.966 0.690 CB 1.126 30 residues pruned to eliminate duplicates Z: 21 12.921 1.774 0.558 0.433 0.900 0.500 CB 1.245 21 residues pruned to eliminate duplicates Z: 38 17.763 1.651 0.575 0.539 0.919 0.568 CB 1.176 38 residues pruned to eliminate duplicates Z: 37 20.050 1.804 0.513 0.456 0.944 0.528 N 1.356 37 residues pruned to eliminate duplicates Z: 23 12.558 1.784 0.346 0.472 0.864 0.591 CB 1.329 23 residues pruned to eliminate duplicates Z: 28 13.006 1.748 0.290 0.506 0.889 0.593 CB 1.241 28 residues pruned to eliminate duplicates Z: 30 18.121 1.793 0.391 0.528 0.966 0.517 CB 1.359 30 residues pruned to eliminate duplicates Z: 24 14.115 1.799 0.439 0.462 0.913 0.522 CB 1.294 24 residues pruned to eliminate duplicates Z: 27 15.894 1.815 0.318 0.459 0.962 0.500 CB 1.413 27 residues pruned to eliminate duplicates Z: 25 16.678 1.814 0.464 0.462 1.000 0.542 CB 1.332 25 residues pruned to eliminate duplicates Z: 30 16.103 1.745 0.442 0.496 0.931 0.517 CA 1.281 30 residues pruned to eliminate duplicates Z: 32 18.388 1.788 0.363 0.530 0.968 0.516 CB 1.360 32 residues pruned to eliminate duplicates Z: 40 17.121 1.761 0.439 0.437 0.872 0.513 CB 1.325 40 residues pruned to eliminate duplicates Z: 30 17.581 1.818 0.577 0.541 0.862 0.690 CB 1.268 30 residues pruned to eliminate duplicates Z: 36 17.653 1.783 0.429 0.481 0.857 0.629 CB 1.393 36 residues pruned to eliminate duplicates Z: 40 15.962 1.752 0.531 0.436 0.795 0.538 CB 1.281 40 residues pruned to eliminate duplicates Z: 12 11.649 1.728 0.695 0.608 0.818 0.727 N 1.323 12 residues pruned to eliminate duplicates Z: 12 15.484 1.700 0.942 0.641 0.909 0.636 N 1.363 12 residues pruned to eliminate duplicates Z: 18 11.170 1.708 0.476 0.592 0.824 0.706 CB 1.195 18 residues pruned to eliminate duplicates Z: 12 15.575 1.806 0.763 0.654 0.909 0.545 N 1.405 12 residues pruned to eliminate duplicates Z: 21 21.327 1.846 0.657 0.622 0.900 0.550 CA 1.545 21 residues pruned to eliminate duplicates Z: 24 16.783 1.768 0.476 0.566 0.913 0.652 CB 1.378 24 residues pruned to eliminate duplicates Z: 22 18.536 1.766 0.716 0.592 0.857 0.714 CA 1.427 22 residues pruned to eliminate duplicates Z: 13 13.995 1.757 0.672 0.648 0.833 0.750 N 1.437 13 residues pruned to eliminate duplicates Z: 25 22.268 1.773 0.723 0.662 0.917 0.833 CA 1.396 25 residues pruned to eliminate duplicates Z: 36 25.219 1.773 0.738 0.585 0.943 0.686 CA 1.352 36 residues pruned to eliminate duplicates Z: 16 11.923 1.841 0.594 0.401 0.867 0.533 CB 1.343 16 residues pruned to eliminate duplicates Z: 13 18.159 1.813 0.675 0.715 1.000 0.583 CA 1.421 13 residues pruned to eliminate duplicates Z: 8 6.709 1.773 0.549 0.359 0.857 0.429 CA 1.254 8 residues pruned to eliminate duplicates Z: 13 14.755 1.856 0.640 0.644 0.917 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 17 8.295 1.683 0.518 0.460 0.812 0.562 CB 1.041 17 residues pruned to eliminate duplicates Z: 13 10.695 1.806 0.397 0.653 0.917 0.667 CA 1.158 13 residues pruned to eliminate duplicates Z: 14 7.852 1.707 0.456 0.589 0.846 0.692 CA 0.951 14 residues pruned to eliminate duplicates Z: 17 14.136 1.705 0.759 0.616 0.875 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 15 8.561 1.656 0.575 0.587 0.786 0.571 CB 1.027 15 residues pruned to eliminate duplicates Z: 21 12.590 1.683 0.582 0.650 0.850 0.450 CB 1.081 21 residues pruned to eliminate duplicates Z: 14 8.042 1.603 0.375 0.677 0.923 0.538 CB 0.931 14 residues pruned to eliminate duplicates Z: 18 14.652 1.788 0.494 0.743 0.882 0.529 CB 1.213 18 residues pruned to eliminate duplicates Z: 8 8.356 1.775 0.166 0.736 0.857 0.857 CB 1.441 8 residues pruned to eliminate duplicates Z: 10 6.864 1.620 0.318 0.696 0.778 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 12 13.071 1.660 0.503 0.784 1.000 0.636 CA 1.230 12 residues pruned to eliminate duplicates Z: 12 11.277 1.687 0.675 0.651 0.909 0.545 CB 1.150 13 residues pruned to eliminate duplicates Z: 13 14.056 1.619 0.732 0.786 0.833 0.667 CA 1.350 13 residues pruned to eliminate duplicates Z: 8 7.199 1.526 0.898 0.489 0.857 0.571 CA 1.109 8 residues pruned to eliminate duplicates Z: 8 9.543 1.420 1.117 0.736 1.000 0.714 CA 0.971 7 residues pruned to eliminate duplicates Z: 12 14.375 1.568 0.790 0.818 1.000 0.727 CB 1.171 12 residues pruned to eliminate duplicates Z: 21 18.683 1.663 0.632 0.822 0.950 0.700 CB 1.227 21 residues pruned to eliminate duplicates Z: 8 3.418 1.391 0.155 0.459 1.000 0.286 CB 0.838 6 residues pruned to eliminate duplicates Z: 12 6.137 1.360 0.502 0.717 0.818 0.364 CB 0.910 12 residues pruned to eliminate duplicates Z: 13 5.247 1.490 0.211 0.563 0.833 0.417 CB 0.948 13 residues pruned to eliminate duplicates Z: 13 6.445 1.416 0.474 0.548 0.917 0.417 CB 0.928 16 residues pruned to eliminate duplicates Z: 13 8.735 1.450 0.512 0.791 0.917 0.583 CB 0.972 12 residues pruned to eliminate duplicates Z: 7 7.608 1.504 0.840 0.761 0.833 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 7.763 1.435 0.748 0.705 1.000 0.375 CB 0.908 9 residues pruned to eliminate duplicates Z: 13 6.375 1.457 0.404 0.531 0.750 0.250 CB 1.163 13 residues pruned to eliminate duplicates Z: 8 6.565 1.533 0.489 0.763 0.857 0.571 CA 1.004 8 residues pruned to eliminate duplicates Z: 21 13.408 1.676 0.527 0.456 1.000 0.650 CA 1.225 21 residues pruned to eliminate duplicates Z: 22 12.145 1.724 0.365 0.417 1.000 0.571 CB 1.228 22 residues pruned to eliminate duplicates Z: 22 13.893 1.713 0.497 0.456 1.000 0.619 CB 1.236 19 residues pruned to eliminate duplicates Z: 6 2.855 1.389 0.433 0.393 1.000 0.600 CA 0.719 6 residues pruned to eliminate duplicates Z: 16 11.060 1.726 0.411 0.464 0.933 0.600 CA 1.303 16 residues pruned to eliminate duplicates Z: 21 10.230 1.699 0.465 0.350 0.900 0.450 CB 1.202 21 residues pruned to eliminate duplicates Z: 25 12.915 1.662 0.462 0.405 0.917 0.458 CB 1.307 22 residues pruned to eliminate duplicates Z: 10 5.029 1.274 0.427 0.593 0.889 0.444 N 0.950 10 residues pruned to eliminate duplicates Z: 10 3.462 1.528 0.290 0.232 0.667 0.222 CB 1.199 10 residues pruned to eliminate duplicates Z: 16 9.871 1.655 0.395 0.531 0.867 0.600 N 1.236 16 residues pruned to eliminate duplicates Z: 24 14.687 1.678 0.703 0.428 0.913 0.609 N 1.265 31 residues pruned to eliminate duplicates Z: 6 2.033 1.539 0.555 0.165 0.600 0.400 CA 0.952 6 residues pruned to eliminate duplicates Z: 7 3.939 1.677 0.642 0.324 0.833 0.667 CA 0.851 Z: 6 3.870 1.252 0.775 0.486 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 24 11.756 1.742 0.354 0.534 0.913 0.652 CB 1.101 24 residues pruned to eliminate duplicates Z: 12 11.955 1.892 0.298 0.658 1.000 0.818 CB 1.267 12 residues pruned to eliminate duplicates Z: 30 18.178 1.801 0.373 0.650 0.931 0.862 CB 1.275 30 residues pruned to eliminate duplicates Z: 57 16.520 1.702 0.456 0.410 0.839 0.625 CB 1.166 64 residues pruned to eliminate duplicates Z: 47 17.725 1.758 0.522 0.419 0.870 0.652 CB 1.222 47 residues pruned to eliminate duplicates Z: 24 14.525 1.780 0.257 0.697 0.957 0.913 CB 1.182 24 residues pruned to eliminate duplicates Z: 45 22.747 1.830 0.389 0.600 0.909 0.705 CB 1.349 45 residues pruned to eliminate duplicates Z: 18 17.656 1.782 0.659 0.746 1.000 0.941 CA 1.163 18 residues pruned to eliminate duplicates Z: 32 19.012 1.809 0.524 0.575 0.935 0.774 CB 1.232 32 residues pruned to eliminate duplicates Z: 31 25.366 1.813 0.623 0.693 0.933 0.600 CB 1.414 31 residues pruned to eliminate duplicates Z: 30 28.085 1.817 0.733 0.699 0.966 0.690 CA 1.430 30 residues pruned to eliminate duplicates Z: 34 23.909 1.757 0.626 0.648 0.939 0.636 CB 1.352 34 residues pruned to eliminate duplicates Z: 16 23.258 1.855 0.966 0.717 1.000 0.933 CB 1.353 16 residues pruned to eliminate duplicates Z: 27 16.369 1.704 0.759 0.599 0.769 0.385 CB 1.268 27 residues pruned to eliminate duplicates Z: 20 21.523 1.721 1.007 0.639 0.947 0.526 N 1.325 20 residues pruned to eliminate duplicates Z: 17 24.036 1.846 0.981 0.730 1.000 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 48 25.054 1.797 0.572 0.568 0.936 0.702 CB 1.294 48 residues pruned to eliminate duplicates Z: 31 26.079 1.829 0.626 0.678 0.967 0.533 CB 1.406 31 residues pruned to eliminate duplicates Z: 30 27.744 1.805 0.689 0.710 0.966 0.517 CB 1.446 30 residues pruned to eliminate duplicates Z: 34 24.906 1.777 0.670 0.655 0.939 0.576 CB 1.347 34 residues pruned to eliminate duplicates Z: 30 25.535 1.792 0.670 0.710 0.966 0.448 CB 1.356 30 residues pruned to eliminate duplicates Z: 27 31.101 1.889 0.719 0.721 1.000 0.654 CA 1.538 27 residues pruned to eliminate duplicates Z: 30 28.537 1.865 0.687 0.729 0.966 0.759 CA 1.420 30 residues pruned to eliminate duplicates Z: 30 25.179 1.857 0.554 0.721 0.966 0.828 CA 1.374 30 residues pruned to eliminate duplicates Z: 30 28.486 1.838 0.774 0.716 0.931 0.655 CA 1.433 30 residues pruned to eliminate duplicates Z: 28 27.632 1.886 0.675 0.758 0.926 0.704 CA 1.445 28 residues pruned to eliminate duplicates Z: 32 21.598 1.775 0.608 0.603 0.903 0.613 CA 1.364 32 residues pruned to eliminate duplicates Z: 21 16.522 1.787 0.659 0.531 0.950 0.550 CA 1.272 21 residues pruned to eliminate duplicates Z: 29 28.680 1.893 0.585 0.775 1.000 0.893 CA 1.417 29 residues pruned to eliminate duplicates Z: 45 28.102 1.804 0.533 0.654 0.977 0.750 CB 1.358 45 residues pruned to eliminate duplicates Z: 20 15.709 1.706 0.523 0.564 0.947 0.684 CB 1.376 20 residues pruned to eliminate duplicates Z: 33 26.980 1.796 0.732 0.666 0.969 0.719 CA 1.357 33 residues pruned to eliminate duplicates Z: 29 27.890 1.866 0.616 0.754 0.964 0.750 CA 1.445 29 residues pruned to eliminate duplicates Z: 12 11.770 1.815 0.327 0.635 0.909 0.727 CA 1.428 12 residues pruned to eliminate duplicates Z: 36 25.182 1.804 0.505 0.703 0.971 0.771 CA 1.342 46 residues pruned to eliminate duplicates Z: 8 4.564 1.417 0.371 0.586 0.857 0.714 CA 0.954 Z: 6 3.262 1.435 1.169 0.278 0.800 0.400 CA 0.753 6 residues pruned to eliminate duplicates Z: 11 9.711 1.761 0.593 0.590 0.900 0.700 CA 1.115 10 residues pruned to eliminate duplicates Z: 6 2.447 1.245 0.729 0.426 1.000 0.600 CA 0.549 6 residues pruned to eliminate duplicates Z: 12 10.107 1.726 0.663 0.607 1.000 0.636 CA 0.958 13 residues pruned to eliminate duplicates Z: 7 7.434 1.501 0.726 0.801 1.000 0.667 N 0.901 8 residues pruned to eliminate duplicates Z: 6 5.424 1.543 0.405 0.816 0.800 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 7 3.638 1.403 0.751 0.809 0.833 0.500 N 0.554 7 residues pruned to eliminate duplicates Z: 9 2.296 1.393 0.281 0.238 0.625 0.250 CA 0.987 17 residues pruned to eliminate duplicates Z: 12 5.997 1.499 0.275 0.608 0.818 0.727 CB 1.043 12 residues pruned to eliminate duplicates Z: 10 6.374 1.668 0.343 0.623 0.778 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 17 6.408 1.591 0.246 0.469 0.750 0.688 CB 1.112 17 residues pruned to eliminate duplicates Z: 54 14.693 1.645 0.519 0.402 0.830 0.660 CB 1.079 54 residues pruned to eliminate duplicates Z: 12 7.228 1.556 0.432 0.532 0.909 0.727 CB 1.043 12 residues pruned to eliminate duplicates Z: 13 7.393 1.560 0.260 0.684 0.917 0.833 CA 1.000 13 residues pruned to eliminate duplicates Z: 11 5.368 1.545 0.240 0.533 0.800 0.700 CA 1.072 11 residues pruned to eliminate duplicates Z: 20 9.882 1.626 0.308 0.558 0.895 0.474 CB 1.127 20 residues pruned to eliminate duplicates Z: 31 11.308 1.677 0.305 0.583 0.833 0.567 CB 1.046 31 residues pruned to eliminate duplicates Z: 9 4.975 1.834 0.183 0.419 0.875 0.250 CB 1.007 9 residues pruned to eliminate duplicates Z: 21 10.199 1.694 0.297 0.503 0.850 0.550 CB 1.217 21 residues pruned to eliminate duplicates Z: 11 7.061 1.721 0.665 0.467 0.700 0.600 CB 1.151 11 residues pruned to eliminate duplicates Z: 23 12.838 1.722 0.687 0.468 0.864 0.500 CB 1.127 22 residues pruned to eliminate duplicates Z: 7 6.434 1.787 0.257 0.556 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 23 9.550 1.610 0.453 0.463 0.818 0.455 CB 1.105 23 residues pruned to eliminate duplicates Z: 22 8.275 1.571 0.478 0.489 0.762 0.476 CB 1.032 22 residues pruned to eliminate duplicates Z: 30 11.651 1.645 0.404 0.531 0.897 0.448 CB 1.014 30 residues pruned to eliminate duplicates Z: 27 11.858 1.699 0.290 0.493 0.846 0.654 CB 1.263 27 residues pruned to eliminate duplicates Z: 17 11.395 1.797 0.398 0.492 0.812 0.438 CA 1.406 17 residues pruned to eliminate duplicates Z: 20 9.409 1.692 0.298 0.510 0.895 0.474 CB 1.088 20 residues pruned to eliminate duplicates Z: 16 8.345 1.686 0.395 0.468 0.800 0.467 CB 1.182 16 residues pruned to eliminate duplicates Z: 23 9.121 1.610 0.405 0.351 0.909 0.500 CB 1.111 22 residues pruned to eliminate duplicates Z: 6 2.957 1.488 0.735 0.332 0.800 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 20 14.670 1.826 0.473 0.559 0.895 0.526 CA 1.320 23 residues pruned to eliminate duplicates Z: 7 3.684 1.447 0.503 0.347 0.833 0.167 CA 0.980 7 residues pruned to eliminate duplicates Z: 25 15.158 1.738 0.619 0.540 0.917 0.542 CB 1.154 25 residues pruned to eliminate duplicates Z: 39 16.110 1.705 0.628 0.517 0.895 0.632 CB 1.034 37 residues pruned to eliminate duplicates Z: 6 2.241 1.406 1.026 0.447 1.000 0.600 CB 0.372 6 residues pruned to eliminate duplicates Z: 17 11.853 1.696 0.662 0.576 0.812 0.688 CB 1.203 17 residues pruned to eliminate duplicates Z: 11 12.953 1.791 0.718 0.723 0.900 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 12 17.479 1.776 0.964 0.765 0.909 0.818 CB 1.314 12 residues pruned to eliminate duplicates Z: 13 14.220 1.737 0.985 0.734 0.833 0.833 CB 1.158 13 residues pruned to eliminate duplicates Z: 12 17.589 1.786 1.035 0.800 0.909 0.909 N 1.235 12 residues pruned to eliminate duplicates Z: 12 13.464 1.707 0.731 0.724 1.000 1.000 CA 1.123 12 residues pruned to eliminate duplicates Z: 13 11.827 1.818 0.498 0.656 0.833 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 25 18.509 1.793 0.798 0.657 0.833 0.667 CB 1.215 25 residues pruned to eliminate duplicates Z: 22 15.809 1.806 0.550 0.594 0.905 0.762 CB 1.244 22 residues pruned to eliminate duplicates Z: 11 13.865 1.812 0.574 0.782 1.000 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 14.620 1.890 0.788 0.897 0.889 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 12 13.265 1.737 0.629 0.757 0.909 0.727 CA 1.237 12 residues pruned to eliminate duplicates Z: 10 12.331 1.823 0.542 0.571 1.000 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 12 13.561 1.759 0.747 0.731 0.818 0.727 N 1.322 12 residues pruned to eliminate duplicates Z: 14 9.344 1.762 0.689 0.605 0.769 0.692 CB 1.024 14 residues pruned to eliminate duplicates Z: 18 16.091 1.812 0.426 0.718 0.941 0.765 CB 1.317 18 residues pruned to eliminate duplicates Z: 16 16.880 1.843 0.438 0.857 0.933 0.667 CB 1.298 16 residues pruned to eliminate duplicates Z: 17 14.486 1.831 0.445 0.712 0.875 0.438 CB 1.290 17 residues pruned to eliminate duplicates Z: 17 17.438 1.789 0.641 0.772 0.938 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 17 16.210 1.780 0.505 0.746 0.938 0.438 CB 1.295 17 residues pruned to eliminate duplicates Z: 12 7.690 1.709 0.433 0.566 0.727 0.455 CB 1.221 11 residues pruned to eliminate duplicates Z: 6 7.186 1.804 0.303 0.698 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 17 10.983 1.795 0.268 0.663 0.938 0.438 CB 1.107 17 residues pruned to eliminate duplicates Z: 12 6.182 1.580 0.364 0.576 0.727 0.455 CB 1.105 11 residues pruned to eliminate duplicates 665 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 6 E: 10 F: 14 G: 32 H: 43 I: 10 J: 18 K: 70 L: 29 M: 23 N: 68 O: 40 P: 90 Q: 95 R: 7 S: 12 T: 71 CC for partial structure against native data = 33.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.387, Connect. = 0.677 for dens.mod. cycle 1 = 0.303, Contrast = 0.448, Connect. = 0.698 for dens.mod. cycle 2 = 0.303, Contrast = 0.530, Connect. = 0.731 for dens.mod. cycle 3 = 0.303, Contrast = 0.536, Connect. = 0.734 for dens.mod. cycle 4 = 0.303, Contrast = 0.547, Connect. = 0.737 for dens.mod. cycle 5 = 0.303, Contrast = 0.550, Connect. = 0.740 for dens.mod. cycle 6 = 0.303, Contrast = 0.556, Connect. = 0.742 for dens.mod. cycle 7 = 0.303, Contrast = 0.557, Connect. = 0.744 for dens.mod. cycle 8 = 0.303, Contrast = 0.560, Connect. = 0.746 for dens.mod. cycle 9 = 0.303, Contrast = 0.561, Connect. = 0.747 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.28 - 4.17 - 3.63 - 3.29 - 3.05 - 2.86 - 2.72 - 2.60 - 2.49 - 2.41 0.671 0.750 0.704 0.673 0.611 0.623 0.642 0.647 0.629 0.593 0.802 0.884 0.839 0.810 0.749 0.761 0.800 0.814 0.799 0.764 N 3835 3829 3853 3850 3845 3982 3663 3823 4154 3474 Estimated mean FOM = 0.655 Pseudo-free CC = 67.62 % Best trace (cycle 4 with CC 33.66%) was saved as ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 5.8 - FFTs and peak-searches 22.3 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1053.2 - Tripeptide search 6033.7 - Chain tracing 0.0 - NCS analysis 47.0 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:57:54 Total time: 7163.19 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 120.1 Used memory is bytes: 19915520