null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:34:15 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.ins Phases from ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.phi Native data from ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.hkl Listing output to ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.lst Phases output to ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.phs Poly-Ala trace output to ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 32893 Reflections read from file ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.phi 32893 Reflections read from file ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.hkl 32893 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000280h^2 -0.000280k^2 +0.003090l^2 +0.000000kl +0.000000hl +0.000000hk 1353 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 24 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|> = 0.736 = 0.300, Contrast = 0.381, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.888, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.900, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.908, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2296 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 634 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.127 2.041 0.298 0.657 0.875 0.750 CB 1.335 B: 7 3.183 1.657 0.493 0.398 0.667 0.500 O 0.878 C: 18 12.949 1.901 0.575 0.457 0.882 0.588 CB 1.242 9 residues pruned to eliminate duplicates D: 10 12.282 1.731 0.623 0.633 0.889 0.444 CB 1.448 E: 21 16.502 1.801 0.695 0.890 0.950 0.850 CB 0.915 F: 13 10.283 1.801 0.611 0.365 0.833 0.417 CB 1.420 G: 17 28.380 1.948 0.792 0.931 1.000 0.812 CB 1.421 H: 10 8.687 1.788 0.671 0.531 0.778 0.667 CB 1.209 I: 15 15.065 1.819 0.848 0.467 0.857 0.643 CB 1.445 18 residues pruned to eliminate duplicates J: 16 27.079 1.983 0.854 0.873 0.933 0.667 CB 1.485 16 residues pruned to eliminate duplicates K: 16 19.710 1.900 0.965 0.700 0.800 0.800 CB 1.420 L: 12 6.328 1.856 0.507 0.270 0.727 0.364 CB 1.218 7 residues pruned to eliminate duplicates M: 10 5.544 1.818 0.954 0.268 0.556 0.333 CB 1.219 N: 41 18.973 1.823 0.728 0.433 0.825 0.625 CB 1.236 10 residues pruned to eliminate duplicates O: 11 9.171 1.817 0.504 0.347 0.900 0.400 N 1.393 P: 18 21.958 1.923 0.714 0.879 1.000 0.882 CB 1.172 18 residues pruned to eliminate duplicates Q: 17 18.972 1.907 0.815 0.598 0.875 0.750 CB 1.426 17 residues pruned to eliminate duplicates R: 9 4.365 1.871 0.394 0.185 0.750 0.375 CB 1.152 9 residues pruned to eliminate duplicates S: 24 15.647 1.896 0.592 0.447 0.826 0.609 CB 1.381 24 residues pruned to eliminate duplicates T: 6 5.437 1.853 0.600 0.396 0.600 0.400 CB 1.526 U: 21 20.995 1.739 0.833 0.872 0.850 0.750 CB 1.263 V: 17 23.915 1.941 0.961 0.664 0.938 0.750 CB 1.440 16 residues pruned to eliminate duplicates W: 18 20.877 1.739 0.846 0.905 1.000 0.706 CB 1.122 X: 7 9.079 1.839 0.769 0.663 0.833 0.667 CB 1.175 5 residues pruned to eliminate duplicates Y: 6 8.498 1.816 1.194 0.608 0.800 0.600 CB 1.076 Z: 32 17.089 1.879 0.506 0.544 0.871 0.581 CB 1.193 17 residues pruned to eliminate duplicates Z: 28 14.236 1.751 0.467 0.476 0.889 0.556 CB 1.229 Z: 8 5.059 1.324 0.511 0.553 0.857 0.714 N 1.059 5 residues pruned to eliminate duplicates Z: 12 15.309 1.829 0.862 0.648 0.818 0.727 CB 1.443 Z: 15 11.717 1.785 0.428 0.579 0.857 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 12 8.565 1.677 0.658 0.456 0.727 0.545 CB 1.335 Z: 15 7.687 1.727 0.658 0.306 0.643 0.429 CB 1.385 15 residues pruned to eliminate duplicates Z: 7 4.944 1.707 0.242 0.506 0.667 0.333 N 1.420 Z: 13 12.029 1.793 0.876 0.471 0.750 0.500 N 1.417 6 residues pruned to eliminate duplicates Z: 32 21.196 1.885 0.609 0.559 0.935 0.742 CB 1.266 50 residues pruned to eliminate duplicates Z: 14 9.531 1.627 0.542 0.542 0.923 0.615 CB 1.096 Z: 20 14.906 1.839 0.623 0.513 0.789 0.684 CB 1.433 20 residues pruned to eliminate duplicates Z: 16 8.424 1.802 0.395 0.403 0.867 0.600 CB 1.106 Z: 11 18.628 2.008 0.777 0.672 1.000 0.900 CB 1.408 11 residues pruned to eliminate duplicates Z: 15 19.254 1.968 0.749 0.661 0.786 0.786 CB 1.638 15 residues pruned to eliminate duplicates Z: 7 8.667 1.847 0.800 0.607 0.833 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 15 6.319 1.524 0.950 0.341 0.714 0.357 CB 0.946 Z: 20 22.658 1.889 0.916 0.878 1.000 0.842 CB 1.042 18 residues pruned to eliminate duplicates Z: 15 14.356 1.740 0.540 0.699 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 10 11.916 1.942 0.409 0.405 1.000 0.556 N 1.604 10 residues pruned to eliminate duplicates Z: 20 26.588 1.884 1.088 0.714 0.842 0.632 CB 1.516 17 residues pruned to eliminate duplicates Z: 13 13.047 1.918 0.776 0.380 0.917 0.333 CB 1.371 7 residues pruned to eliminate duplicates Z: 19 11.640 1.811 0.482 0.356 0.889 0.389 CB 1.344 Z: 19 14.877 1.868 0.807 0.413 0.889 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 11.863 1.819 0.579 0.525 0.818 0.545 CB 1.485 Z: 14 9.828 1.715 0.899 0.540 0.846 0.692 CB 0.952 Z: 15 10.044 1.893 0.472 0.506 0.929 0.786 CB 1.032 15 residues pruned to eliminate duplicates Z: 16 14.960 1.855 0.575 0.644 0.867 0.800 CB 1.333 17 residues pruned to eliminate duplicates Z: 33 21.898 1.869 0.801 0.611 0.812 0.469 CB 1.274 31 residues pruned to eliminate duplicates Z: 17 11.643 1.683 0.618 0.402 0.812 0.438 CB 1.458 Z: 12 7.946 1.731 0.377 0.368 0.818 0.636 N 1.415 11 residues pruned to eliminate duplicates Z: 16 13.069 1.824 0.562 0.658 0.800 0.667 CB 1.278 14 residues pruned to eliminate duplicates Z: 18 9.877 1.841 0.671 0.417 0.706 0.529 CB 1.203 9 residues pruned to eliminate duplicates Z: 18 29.831 1.877 1.090 0.923 1.000 0.647 CB 1.296 20 residues pruned to eliminate duplicates Z: 14 8.426 1.700 0.361 0.510 0.692 0.462 CB 1.444 12 residues pruned to eliminate duplicates Z: 15 13.977 1.813 1.032 0.434 0.786 0.286 CB 1.382 Z: 32 12.137 1.863 0.525 0.312 0.839 0.581 CB 1.127 32 residues pruned to eliminate duplicates Z: 6 5.515 1.780 0.298 0.287 1.000 0.800 CB 1.357 Z: 36 17.397 1.760 0.610 0.494 0.886 0.629 CB 1.179 30 residues pruned to eliminate duplicates Z: 7 11.686 1.428 0.849 0.854 1.000 0.833 O 1.334 7 residues pruned to eliminate duplicates Z: 14 8.395 1.850 0.643 0.387 0.692 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 16 10.260 1.714 0.782 0.553 0.800 0.667 CB 1.029 16 residues pruned to eliminate duplicates Z: 15 21.817 1.824 0.959 0.914 1.000 0.500 CB 1.154 15 residues pruned to eliminate duplicates Z: 19 20.533 1.839 0.964 0.820 0.833 0.389 CB 1.219 19 residues pruned to eliminate duplicates Z: 16 17.390 1.876 0.801 0.852 1.000 0.867 CB 0.983 16 residues pruned to eliminate duplicates Z: 15 11.006 1.764 0.447 0.494 0.857 0.500 CB 1.352 14 residues pruned to eliminate duplicates Z: 18 26.498 1.938 0.985 0.858 1.000 0.765 CB 1.230 20 residues pruned to eliminate duplicates Z: 19 25.655 1.819 0.984 0.874 0.944 0.778 CB 1.291 18 residues pruned to eliminate duplicates Z: 9 6.746 1.743 0.619 0.318 0.750 0.125 N 1.379 9 residues pruned to eliminate duplicates Z: 7 3.663 1.775 0.206 0.328 0.667 0.667 CB 1.266 Z: 9 8.285 1.829 0.486 0.530 0.750 0.750 CB 1.396 9 residues pruned to eliminate duplicates Z: 8 3.999 1.619 0.124 0.344 0.714 0.286 O 1.377 Z: 6 9.265 1.745 0.346 0.777 1.000 0.400 CB 1.381 Z: 11 9.558 1.738 0.794 0.419 0.900 0.400 CB 1.172 Z: 16 22.570 1.681 1.045 0.854 0.867 0.667 CB 1.446 16 residues pruned to eliminate duplicates Z: 16 7.771 1.691 0.795 0.324 0.733 0.467 CB 1.094 27 residues pruned to eliminate duplicates Z: 16 5.125 1.736 0.263 0.281 0.800 0.400 CB 0.966 9 residues pruned to eliminate duplicates Z: 17 22.302 1.801 0.842 0.895 1.000 0.875 CB 1.205 18 residues pruned to eliminate duplicates Z: 6 2.680 1.444 0.923 0.592 0.400 0.400 N 0.988 Z: 22 25.236 1.849 0.987 0.883 0.952 0.667 CB 1.138 22 residues pruned to eliminate duplicates Z: 16 24.904 1.794 1.005 0.904 1.000 0.867 CB 1.274 17 residues pruned to eliminate duplicates Z: 10 3.878 1.745 0.475 0.310 0.556 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 9.385 1.826 0.396 0.634 0.875 0.750 CB 1.313 Z: 7 5.091 1.734 0.428 0.628 0.667 0.500 CB 1.116 5 residues pruned to eliminate duplicates Z: 6 9.268 1.917 0.494 0.636 0.800 0.600 N 1.592 6 residues pruned to eliminate duplicates Z: 29 17.307 1.896 0.592 0.452 0.857 0.464 CB 1.329 25 residues pruned to eliminate duplicates Z: 16 19.794 1.849 0.883 0.896 1.000 0.933 CB 1.051 16 residues pruned to eliminate duplicates Z: 6 9.089 1.811 0.493 0.526 1.000 0.600 N 1.465 Z: 13 24.742 1.897 0.872 0.911 1.000 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 19 5.673 1.653 0.355 0.410 0.778 0.222 CB 0.844 Z: 11 10.387 1.884 0.568 0.617 1.000 0.700 CB 0.995 11 residues pruned to eliminate duplicates Z: 9 12.342 1.893 0.587 0.568 0.875 0.750 N 1.555 16 residues pruned to eliminate duplicates Z: 12 11.531 1.812 0.355 0.880 0.909 0.818 CB 1.128 Z: 18 14.548 1.815 0.795 0.876 0.941 0.882 CB 0.836 18 residues pruned to eliminate duplicates Z: 13 9.862 1.863 0.595 0.466 0.833 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 11 4.737 1.730 -0.020 0.352 0.800 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 10 16.235 1.704 1.129 0.661 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 11 6.728 1.700 0.433 0.405 0.900 0.500 CB 1.072 6 residues pruned to eliminate duplicates Z: 20 15.095 1.792 0.506 0.860 0.947 0.737 CB 0.996 20 residues pruned to eliminate duplicates Z: 16 10.392 1.707 0.758 0.402 0.800 0.467 CB 1.240 10 residues pruned to eliminate duplicates Z: 13 5.687 1.528 0.244 0.293 0.833 0.583 O 1.308 Z: 7 9.377 1.887 0.258 0.561 1.000 0.500 CB 1.519 7 residues pruned to eliminate duplicates Z: 9 6.030 1.730 0.524 0.361 0.875 0.750 CB 1.074 Z: 17 12.885 1.704 0.879 0.759 0.750 0.688 CB 1.066 17 residues pruned to eliminate duplicates Z: 7 3.794 1.592 0.683 0.439 0.500 0.333 N 1.231 Z: 10 5.665 1.792 0.346 0.419 0.778 0.333 CB 1.096 10 residues pruned to eliminate duplicates Z: 14 11.822 1.910 0.417 0.522 0.923 0.692 CB 1.284 14 residues pruned to eliminate duplicates Z: 8 3.192 1.596 0.809 0.210 0.571 0.429 CB 1.030 Z: 26 10.143 1.653 0.639 0.356 0.760 0.440 CB 1.151 Z: 14 9.581 1.688 0.560 0.599 0.923 0.692 CB 0.994 11 residues pruned to eliminate duplicates Z: 13 7.520 1.755 0.248 0.475 0.833 0.583 CB 1.220 Z: 27 16.974 1.767 0.560 0.562 0.923 0.731 CB 1.231 26 residues pruned to eliminate duplicates Z: 6 4.893 1.775 0.442 0.565 0.800 0.600 CB 1.004 Z: 15 15.201 1.816 0.684 0.673 0.857 0.857 CB 1.322 15 residues pruned to eliminate duplicates Z: 8 14.091 1.849 0.800 0.678 0.857 0.714 CB 1.584 8 residues pruned to eliminate duplicates Z: 7 4.583 1.750 0.104 0.557 0.667 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 32 25.024 1.884 0.857 0.565 0.935 0.710 CB 1.290 32 residues pruned to eliminate duplicates Z: 17 16.725 1.770 0.777 0.888 0.938 0.875 CB 1.022 12 residues pruned to eliminate duplicates Z: 15 12.201 1.775 0.583 0.486 0.929 0.571 CB 1.267 13 residues pruned to eliminate duplicates Z: 17 23.147 1.794 0.798 0.904 1.000 0.875 CB 1.278 16 residues pruned to eliminate duplicates Z: 17 20.121 1.740 0.702 0.852 0.938 0.812 CB 1.341 17 residues pruned to eliminate duplicates Z: 8 3.698 1.637 0.014 0.538 0.714 0.571 CB 1.136 Z: 16 10.333 1.737 0.518 0.433 0.867 0.600 CB 1.251 12 residues pruned to eliminate duplicates Z: 6 5.686 1.665 0.112 0.753 1.000 1.000 CB 1.097 6 residues pruned to eliminate duplicates Z: 13 15.997 1.939 0.836 0.531 0.833 0.583 CB 1.510 Z: 6 8.165 1.790 0.258 0.729 1.000 1.000 CB 1.320 Z: 6 5.209 1.612 0.406 0.519 1.000 0.600 CB 1.008 Z: 6 9.365 1.933 0.640 0.534 0.800 0.600 N 1.597 6 residues pruned to eliminate duplicates Z: 9 4.006 1.507 0.472 0.277 0.750 0.375 O 1.095 9 residues pruned to eliminate duplicates Z: 15 12.663 1.819 0.471 0.558 0.929 0.714 CB 1.287 15 residues pruned to eliminate duplicates Z: 8 6.968 1.796 0.503 0.360 0.857 0.571 CB 1.323 Z: 6 4.019 1.359 0.603 0.392 1.000 0.600 N 0.925 Z: 13 14.195 1.750 0.920 0.859 0.833 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 12 16.976 1.874 0.740 0.917 1.000 0.818 O 1.108 12 residues pruned to eliminate duplicates Z: 7 6.895 1.744 0.516 0.493 0.667 0.333 N 1.608 Z: 13 10.852 1.809 0.359 0.556 0.833 0.667 CB 1.448 14 residues pruned to eliminate duplicates Z: 6 6.049 1.671 0.729 0.623 1.000 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 21 14.636 1.845 0.591 0.527 1.000 0.650 CB 1.086 21 residues pruned to eliminate duplicates Z: 10 3.464 1.611 0.154 0.523 0.889 0.778 CB 0.683 Z: 6 5.544 1.645 0.477 0.437 0.800 0.600 N 1.362 Z: 6 2.864 1.269 0.871 0.333 0.800 0.600 CB 0.809 Z: 6 8.389 1.615 1.107 0.666 0.800 0.800 CB 1.182 Z: 11 9.473 1.662 0.554 0.591 0.800 0.700 CB 1.329 Z: 7 3.188 1.773 0.029 0.539 0.833 0.667 CB 0.824 4 residues pruned to eliminate duplicates Z: 17 16.384 1.922 0.813 0.475 0.812 0.625 CB 1.484 17 residues pruned to eliminate duplicates Z: 7 9.156 1.779 0.493 0.632 1.000 0.667 CB 1.243 7 residues pruned to eliminate duplicates Z: 9 5.469 1.659 0.629 0.299 0.625 0.500 CB 1.434 Z: 17 23.859 1.800 0.817 0.914 1.000 0.875 CB 1.289 17 residues pruned to eliminate duplicates Z: 12 8.724 1.679 0.262 0.508 1.000 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 9 12.875 1.708 0.597 0.836 1.000 0.875 CB 1.249 Z: 12 7.223 1.775 0.341 0.498 0.727 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 3.989 1.639 0.145 0.387 0.800 0.200 CA 1.340 6 residues pruned to eliminate duplicates Z: 6 5.086 1.537 0.971 0.471 0.800 0.600 CB 0.966 Z: 7 4.703 1.451 0.229 0.554 0.833 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 8 4.003 1.858 0.191 0.211 0.714 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 7 3.588 1.580 0.523 0.310 0.833 0.500 CB 0.902 Z: 17 19.197 1.827 0.872 0.742 0.875 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 11 5.831 1.605 0.311 0.480 0.800 0.500 N 1.117 Z: 18 6.319 1.661 0.402 0.241 0.706 0.353 CB 1.258 18 residues pruned to eliminate duplicates Z: 10 5.585 1.703 0.468 0.320 0.778 0.444 CB 1.167 Z: 36 17.818 1.846 0.602 0.524 0.886 0.686 CB 1.123 36 residues pruned to eliminate duplicates Z: 15 12.836 1.746 0.602 0.604 0.857 0.786 CB 1.296 16 residues pruned to eliminate duplicates Z: 13 5.754 1.694 0.446 0.323 0.667 0.250 CB 1.237 13 residues pruned to eliminate duplicates Z: 19 17.519 1.719 0.614 0.912 1.000 1.000 CB 1.054 Z: 24 14.918 1.747 0.648 0.534 0.913 0.826 CB 1.145 23 residues pruned to eliminate duplicates 6 1.632 1.144 0.423 0.641 1.000 0.800 CB 0.393 ? Z: 26 12.013 1.684 0.751 0.354 0.800 0.360 CB 1.192 14 residues pruned to eliminate duplicates Z: 19 7.631 1.742 0.219 0.404 0.778 0.500 CB 1.206 16 residues pruned to eliminate duplicates Z: 8 2.402 1.576 0.546 0.240 0.571 0.429 CB 0.882 Z: 10 11.909 1.652 0.538 0.793 1.000 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 6 11.116 1.881 0.306 0.811 1.000 0.800 CB 1.543 6 residues pruned to eliminate duplicates Z: 39 20.520 1.707 0.734 0.487 0.895 0.632 CB 1.274 49 residues pruned to eliminate duplicates Z: 17 10.179 1.803 0.590 0.408 0.875 0.625 CB 1.117 17 residues pruned to eliminate duplicates Z: 7 2.847 1.666 0.122 0.406 0.667 0.667 O 1.030 Z: 8 8.635 1.699 0.423 0.393 1.000 0.429 O 1.511 Z: 9 5.487 1.799 0.352 0.326 0.750 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 16 19.321 1.872 0.867 0.895 1.000 0.667 CB 1.023 16 residues pruned to eliminate duplicates Z: 28 8.750 1.616 0.314 0.377 0.815 0.481 CB 1.110 19 residues pruned to eliminate duplicates Z: 7 4.376 1.816 0.395 0.196 0.667 0.167 CB 1.519 7 residues pruned to eliminate duplicates Z: 8 6.619 1.612 0.546 0.696 0.857 0.714 CB 0.979 Z: 6 6.133 1.783 0.388 0.622 1.000 1.000 CB 0.987 Z: 12 12.298 1.661 0.747 0.645 1.000 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 8 7.690 1.535 0.726 0.647 0.857 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 31 21.841 1.898 0.730 0.546 0.900 0.700 CB 1.290 31 residues pruned to eliminate duplicates Z: 12 8.663 1.788 0.371 0.340 0.909 0.364 CB 1.394 11 residues pruned to eliminate duplicates Z: 7 4.899 1.659 0.412 0.344 0.833 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 6.106 1.699 0.421 0.641 0.800 0.600 CB 1.239 Z: 7 6.812 1.641 0.466 0.662 0.833 0.500 N 1.194 7 residues pruned to eliminate duplicates Z: 15 7.657 1.625 0.578 0.350 0.786 0.429 CB 1.196 12 residues pruned to eliminate duplicates Z: 6 9.745 1.460 0.935 0.796 1.000 0.600 O 1.189 6 residues pruned to eliminate duplicates Z: 10 6.570 1.773 0.443 0.414 0.667 0.444 O 1.404 10 residues pruned to eliminate duplicates Z: 14 8.180 1.815 0.485 0.699 0.846 0.615 CB 0.830 14 residues pruned to eliminate duplicates Z: 15 23.490 1.650 1.039 0.899 1.000 0.786 CB 1.334 13 residues pruned to eliminate duplicates Z: 20 9.283 1.720 0.673 0.397 0.684 0.421 CB 1.206 Z: 6 2.303 1.564 0.253 0.100 0.800 0.000 O 1.095 6 1.691 1.593 0.050 0.491 0.600 0.400 CB 0.761 ? Z: 8 7.685 1.770 0.511 0.435 1.000 0.429 CB 1.161 8 residues pruned to eliminate duplicates Z: 9 3.365 1.615 0.362 0.166 0.750 0.125 CB 1.083 9 residues pruned to eliminate duplicates Z: 23 6.073 1.674 0.313 0.217 0.682 0.364 CB 1.206 23 residues pruned to eliminate duplicates Z: 6 5.269 1.662 0.194 0.626 1.000 0.600 CB 1.054 Z: 10 10.197 1.732 0.943 0.499 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 22 12.984 1.811 0.864 0.421 0.762 0.381 CB 1.197 16 residues pruned to eliminate duplicates Z: 18 9.835 1.777 0.456 0.405 0.706 0.706 CB 1.443 18 residues pruned to eliminate duplicates Z: 6 6.075 1.572 1.171 0.802 0.800 0.800 CB 0.765 Z: 16 9.819 1.778 0.423 0.568 0.800 0.467 CB 1.173 Z: 7 6.044 1.722 0.124 0.731 1.000 0.833 CB 1.036 Z: 15 10.380 1.810 0.508 0.461 0.857 0.643 CB 1.234 15 residues pruned to eliminate duplicates Z: 7 2.670 1.584 0.215 0.480 0.667 0.667 CB 0.867 7 residues pruned to eliminate duplicates 6 0.522 1.357 0.696 0.267 0.600 0.200 CB 0.220 ? Z: 11 11.938 1.839 0.607 0.409 0.900 0.600 N 1.562 8 residues pruned to eliminate duplicates Z: 19 9.873 1.802 0.742 0.331 0.722 0.500 CB 1.235 19 residues pruned to eliminate duplicates Z: 8 3.460 1.631 0.102 0.300 0.714 0.286 CB 1.274 Z: 7 4.532 1.690 0.344 0.416 0.667 0.500 CB 1.334 7 residues pruned to eliminate duplicates Z: 22 10.349 1.783 0.498 0.459 0.810 0.476 CB 1.089 16 residues pruned to eliminate duplicates 6 1.583 1.437 0.723 0.273 0.400 0.400 N 0.925 ? Z: 11 10.473 1.789 0.701 0.404 0.900 0.700 CB 1.338 12 residues pruned to eliminate duplicates Z: 18 26.808 1.878 0.778 0.888 1.000 0.882 CB 1.402 18 residues pruned to eliminate duplicates Z: 7 6.139 1.750 0.075 0.472 1.000 0.667 CB 1.371 Z: 24 12.199 1.606 0.570 0.511 0.870 0.522 CB 1.147 13 residues pruned to eliminate duplicates Z: 17 6.422 1.553 0.115 0.589 0.938 0.562 CB 0.908 Z: 6 5.035 1.658 0.452 0.483 0.800 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 16 9.655 1.659 0.823 0.271 0.733 0.333 N 1.458 16 residues pruned to eliminate duplicates Z: 16 22.876 1.844 0.906 0.751 1.000 0.800 CB 1.343 16 residues pruned to eliminate duplicates Z: 20 10.644 1.743 0.565 0.423 0.737 0.579 CB 1.317 20 residues pruned to eliminate duplicates Z: 8 8.364 1.774 0.363 0.535 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 14 14.949 1.739 0.825 0.543 0.846 0.692 CB 1.480 14 residues pruned to eliminate duplicates Z: 8 4.470 1.701 0.501 0.495 0.714 0.286 CB 0.931 8 residues pruned to eliminate duplicates Z: 8 5.801 1.550 0.433 0.378 0.857 0.429 N 1.312 Z: 6 2.078 1.698 0.257 0.294 0.600 0.600 CB 0.914 Z: 16 8.527 1.729 0.456 0.333 0.800 0.533 CB 1.311 15 residues pruned to eliminate duplicates Z: 19 10.206 1.801 0.474 0.500 0.722 0.333 CB 1.254 19 residues pruned to eliminate duplicates Z: 7 6.377 1.743 0.400 0.731 1.000 0.667 CB 0.866 8 residues pruned to eliminate duplicates Z: 9 8.601 1.805 0.474 0.507 0.875 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 50 22.912 1.808 0.746 0.494 0.878 0.551 CB 1.189 53 residues pruned to eliminate duplicates Z: 23 21.143 1.929 0.798 0.512 0.909 0.682 CB 1.413 23 residues pruned to eliminate duplicates Z: 16 16.736 1.923 0.757 0.512 0.933 0.600 CB 1.354 24 residues pruned to eliminate duplicates Z: 8 4.175 1.637 0.386 0.579 0.571 0.429 CB 1.129 8 residues pruned to eliminate duplicates Z: 18 21.217 1.768 0.747 0.927 1.000 0.941 CB 1.168 21 residues pruned to eliminate duplicates Z: 9 9.352 1.819 0.429 0.699 1.000 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 2.942 1.572 0.360 0.512 0.667 0.500 CB 0.833 Z: 15 13.135 1.768 0.504 0.584 1.000 0.571 CB 1.218 16 residues pruned to eliminate duplicates Z: 38 18.556 1.785 0.704 0.499 0.892 0.676 CB 1.125 32 residues pruned to eliminate duplicates Z: 9 15.777 1.820 0.828 0.804 1.000 0.750 CB 1.286 9 residues pruned to eliminate duplicates Z: 22 11.222 1.792 0.482 0.402 0.905 0.429 CB 1.130 20 residues pruned to eliminate duplicates Z: 6 3.831 1.468 0.309 0.510 1.000 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 18 22.885 1.859 1.019 0.899 0.882 0.824 CB 1.198 18 residues pruned to eliminate duplicates Z: 13 6.915 1.772 0.024 0.387 0.917 0.333 CB 1.353 19 residues pruned to eliminate duplicates Z: 7 5.975 1.597 0.375 0.430 0.833 0.667 CA 1.433 Z: 19 10.838 1.699 0.503 0.450 0.833 0.611 CB 1.264 16 residues pruned to eliminate duplicates Z: 12 7.775 1.747 0.616 0.371 0.818 0.727 CB 1.166 11 residues pruned to eliminate duplicates Z: 19 10.075 1.697 0.545 0.385 0.833 0.444 CB 1.227 19 residues pruned to eliminate duplicates Z: 12 9.376 1.868 0.231 0.496 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 15 15.689 1.810 0.578 0.613 0.929 0.786 CB 1.420 15 residues pruned to eliminate duplicates Z: 22 12.441 1.725 0.565 0.449 0.857 0.524 CB 1.236 22 residues pruned to eliminate duplicates Z: 12 3.523 1.668 0.527 0.178 0.636 0.364 CB 0.967 Z: 10 9.400 1.750 0.408 0.664 0.889 0.778 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 3.479 1.688 -0.077 0.477 1.000 0.800 CB 1.022 Z: 9 3.359 1.465 0.868 0.188 0.625 0.250 N 1.009 Z: 21 4.203 1.492 0.563 0.143 0.650 0.400 CB 0.964 21 residues pruned to eliminate duplicates Z: 11 6.251 1.634 0.309 0.521 0.800 0.400 CB 1.132 Z: 8 6.362 1.821 0.289 0.677 0.857 0.857 CB 1.015 7 residues pruned to eliminate duplicates Z: 14 10.516 1.942 1.051 0.303 0.692 0.308 CB 1.317 14 residues pruned to eliminate duplicates Z: 15 9.314 1.594 0.546 0.542 0.857 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 7 3.318 1.444 0.302 0.248 0.833 0.333 CB 1.155 Z: 6 12.317 1.645 1.102 0.836 1.000 0.800 CB 1.193 5 residues pruned to eliminate duplicates Z: 7 3.605 1.649 0.597 0.349 0.667 0.333 CB 0.988 Z: 7 4.223 1.528 0.470 0.386 0.667 0.500 N 1.299 Z: 7 2.221 1.489 0.232 0.347 0.833 0.500 CB 0.700 3 residues pruned to eliminate duplicates Z: 11 3.720 1.547 0.864 0.172 0.500 0.300 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 4.246 1.552 0.004 0.576 0.857 0.571 N 1.116 Z: 13 7.910 1.728 0.600 0.375 0.667 0.417 O 1.415 13 residues pruned to eliminate duplicates Z: 10 4.364 1.541 0.505 0.332 0.667 0.333 CB 1.131 6 residues pruned to eliminate duplicates Z: 19 14.364 1.801 0.706 0.411 0.889 0.556 CB 1.361 18 residues pruned to eliminate duplicates Z: 12 7.574 1.733 0.330 0.483 0.818 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 16 8.295 1.712 0.668 0.372 0.867 0.400 CB 0.992 16 residues pruned to eliminate duplicates Z: 16 21.851 1.794 0.903 0.884 1.000 0.733 CB 1.194 16 residues pruned to eliminate duplicates Z: 6 3.897 1.660 0.036 0.616 0.800 0.800 CB 1.134 7 residues pruned to eliminate duplicates Z: 13 4.677 1.596 0.130 0.339 0.750 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 10 6.440 1.722 0.472 0.470 0.778 0.444 CB 1.123 Z: 7 4.009 1.650 1.032 0.244 0.667 0.500 CB 0.985 Z: 18 7.580 1.737 0.300 0.386 0.824 0.294 CB 1.116 17 residues pruned to eliminate duplicates Z: 12 9.702 1.794 0.417 0.488 1.000 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 18 13.552 1.690 0.789 0.585 0.882 0.353 CB 1.135 18 residues pruned to eliminate duplicates 6 -0.908 1.651 0.751 0.851 1.000 0.800 CB-0.104 ? Z: 7 3.923 1.690 0.439 0.516 0.833 0.167 CB 0.778 Z: 8 5.451 1.604 0.955 0.378 0.857 0.286 CB 0.872 Z: 6 7.006 1.706 0.314 0.692 1.000 1.000 CB 1.173 6 residues pruned to eliminate duplicates Z: 15 10.322 1.715 0.632 0.377 0.857 0.429 CB 1.311 18 residues pruned to eliminate duplicates Z: 6 2.270 1.285 0.447 0.465 0.800 0.600 CB 0.707 Z: 9 3.469 1.473 0.050 0.407 0.875 0.375 CB 0.999 Z: 18 15.496 1.636 0.987 0.776 0.882 0.588 CB 1.027 18 residues pruned to eliminate duplicates Z: 13 18.811 1.866 0.845 0.853 1.000 0.833 CB 1.166 13 residues pruned to eliminate duplicates Z: 19 16.610 1.784 0.884 0.890 0.833 0.278 CB 1.006 17 residues pruned to eliminate duplicates Z: 30 12.101 1.764 0.536 0.379 0.759 0.517 CB 1.245 30 residues pruned to eliminate duplicates Z: 9 8.902 1.841 0.504 0.388 0.875 0.500 CB 1.464 Z: 12 6.371 1.713 0.607 0.470 0.818 0.727 CB 0.879 12 residues pruned to eliminate duplicates Z: 6 4.073 1.584 0.579 0.407 0.800 0.600 N 1.003 Z: 20 12.264 1.630 0.918 0.530 0.789 0.579 CB 1.106 20 residues pruned to eliminate duplicates Z: 7 2.168 1.519 0.016 0.586 0.833 0.667 CB 0.633 Z: 19 9.274 1.669 0.412 0.385 0.889 0.389 CB 1.179 19 residues pruned to eliminate duplicates Z: 15 17.166 1.799 0.840 0.858 0.929 0.643 CB 1.099 15 residues pruned to eliminate duplicates 7 1.691 1.639 0.911 0.202 0.333 0.333 CB 0.941 ? Z: 13 8.742 1.758 0.520 0.462 0.833 0.417 CB 1.178 13 residues pruned to eliminate duplicates Z: 11 4.310 1.747 -0.004 0.485 0.700 0.400 CB 1.136 5 residues pruned to eliminate duplicates Z: 10 3.421 1.521 0.194 0.353 0.667 0.333 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 2.470 1.539 0.201 0.172 0.750 0.250 CB 0.937 7 residues pruned to eliminate duplicates Z: 12 3.901 1.669 0.893 0.460 0.727 0.182 CB 0.534 12 residues pruned to eliminate duplicates Z: 6 4.944 1.398 0.162 0.821 1.000 0.800 O 1.030 Z: 6 4.356 1.364 0.353 0.634 1.000 0.800 CB 0.930 Z: 14 5.792 1.571 0.591 0.272 0.692 0.462 CB 1.202 Z: 19 8.287 1.671 0.456 0.544 0.833 0.722 CB 0.923 17 residues pruned to eliminate duplicates Z: 10 8.087 1.699 0.420 0.647 1.000 0.778 CB 0.974 10 residues pruned to eliminate duplicates Z: 10 9.380 1.867 0.450 0.633 0.889 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 13 3.403 1.514 0.161 0.276 0.667 0.250 N 1.080 Z: 18 11.769 1.560 0.504 0.822 1.000 0.824 O 0.920 18 residues pruned to eliminate duplicates Z: 6 2.488 1.610 -0.059 0.553 0.800 0.200 CB 0.872 6 residues pruned to eliminate duplicates Z: 6 5.460 1.450 0.717 0.588 0.800 0.400 N 1.127 6 residues pruned to eliminate duplicates Z: 11 7.557 1.646 0.542 0.477 0.800 0.500 CB 1.204 5 residues pruned to eliminate duplicates Z: 25 11.366 1.720 0.524 0.412 0.792 0.583 CB 1.225 25 residues pruned to eliminate duplicates Z: 7 8.221 1.664 0.514 0.842 1.000 0.833 CB 0.992 7 residues pruned to eliminate duplicates Z: 14 10.788 1.868 0.599 0.415 0.846 0.462 CB 1.295 14 residues pruned to eliminate duplicates Z: 20 5.713 1.635 0.195 0.231 0.737 0.263 CB 1.246 18 residues pruned to eliminate duplicates Z: 6 3.868 1.732 0.646 0.427 0.600 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 8 5.154 1.687 0.185 0.373 0.857 0.429 CB 1.302 8 residues pruned to eliminate duplicates 6 1.059 1.450 0.213 0.288 0.600 0.400 CB 0.570 ? Z: 12 11.844 1.733 0.457 0.877 0.818 0.818 CB 1.255 12 residues pruned to eliminate duplicates Z: 20 17.623 1.693 0.939 0.861 0.947 0.368 CB 0.955 19 residues pruned to eliminate duplicates Z: 8 5.241 1.697 0.093 0.606 0.857 0.857 CB 1.127 7 residues pruned to eliminate duplicates Z: 9 12.965 1.816 0.615 0.618 1.000 1.000 N 1.397 10 residues pruned to eliminate duplicates Z: 7 4.220 1.536 0.348 0.603 1.000 0.667 CB 0.754 7 residues pruned to eliminate duplicates Z: 7 6.732 1.364 0.462 0.825 1.000 0.667 O 1.040 Z: 14 8.218 1.561 0.640 0.495 0.846 0.538 CB 1.057 14 residues pruned to eliminate duplicates Z: 7 2.792 1.457 0.172 0.511 0.833 0.500 N 0.792 Z: 10 5.275 1.622 0.252 0.650 1.000 0.667 CB 0.753 10 residues pruned to eliminate duplicates Z: 12 9.219 1.675 0.506 0.508 0.818 0.364 CB 1.336 12 residues pruned to eliminate duplicates Z: 30 18.118 1.923 0.490 0.563 0.897 0.724 CB 1.232 30 residues pruned to eliminate duplicates Z: 6 4.036 1.684 0.489 0.300 0.800 0.600 CB 1.125 Z: 18 4.841 1.699 -0.016 0.280 0.765 0.471 CB 1.177 18 residues pruned to eliminate duplicates Z: 8 4.371 1.616 0.246 0.376 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 17 8.496 1.539 0.560 0.537 0.750 0.438 CB 1.137 11 residues pruned to eliminate duplicates Z: 28 11.539 1.650 0.617 0.543 0.815 0.519 CB 0.980 28 residues pruned to eliminate duplicates 6 1.977 1.480 0.286 0.344 1.000 0.800 CB 0.550 ? Z: 7 4.224 1.386 0.655 0.446 0.667 0.500 CB 1.192 2 residues pruned to eliminate duplicates Z: 6 3.096 1.304 0.518 0.315 1.000 0.600 CB 0.857 Z: 7 2.809 1.183 0.404 0.440 0.833 0.333 CB 0.882 Z: 16 12.230 1.833 0.352 0.546 0.933 0.733 CB 1.305 16 residues pruned to eliminate duplicates Z: 11 3.265 1.555 0.289 0.177 0.700 0.100 N 1.088 11 residues pruned to eliminate duplicates Z: 14 8.819 1.737 0.760 0.372 0.846 0.462 CB 1.085 14 residues pruned to eliminate duplicates 9 1.639 1.642 -0.055 0.139 0.625 0.375 CB 0.934 ? Z: 8 3.050 1.419 0.139 0.500 0.714 0.571 CB 0.999 Z: 12 10.703 1.482 0.761 0.523 1.000 0.727 CB 1.208 6 residues pruned to eliminate duplicates Z: 15 6.916 1.696 0.307 0.411 0.786 0.500 CB 1.165 15 residues pruned to eliminate duplicates Z: 12 5.272 1.664 0.189 0.488 0.818 0.636 CB 0.994 Z: 13 10.789 1.916 0.412 0.576 0.917 0.750 CB 1.167 13 residues pruned to eliminate duplicates Z: 19 10.113 1.733 0.565 0.373 0.833 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 11 4.295 1.730 -0.148 0.755 1.000 0.800 CB 0.735 Z: 8 6.155 1.657 0.582 0.388 1.000 0.714 CB 1.000 Z: 11 3.022 1.468 0.454 0.170 0.700 0.400 CB 0.954 Z: 6 2.153 1.303 0.923 0.283 0.600 0.400 CB 0.818 Z: 16 7.859 1.674 0.354 0.468 0.800 0.733 CB 1.156 16 residues pruned to eliminate duplicates Z: 31 12.505 1.662 0.430 0.382 0.833 0.467 CB 1.307 29 residues pruned to eliminate duplicates Z: 7 4.466 1.482 0.138 0.695 1.000 0.500 O 0.905 6 residues pruned to eliminate duplicates Z: 6 3.954 1.436 0.698 0.396 0.800 0.600 CB 1.011 Z: 6 4.041 1.597 0.304 0.390 1.000 0.600 CB 0.975 Z: 16 16.461 1.760 0.690 0.865 0.933 0.533 CB 1.121 15 residues pruned to eliminate duplicates Z: 12 9.706 1.806 0.384 0.392 0.909 0.636 CB 1.445 14 residues pruned to eliminate duplicates Z: 8 3.384 1.563 0.349 0.309 0.714 0.571 CB 1.049 8 residues pruned to eliminate duplicates 592 residues left after pruning, divided into chains as follows: A: 21 B: 20 C: 15 D: 9 E: 8 F: 9 G: 20 H: 17 I: 6 J: 11 K: 36 L: 22 M: 64 N: 10 O: 15 P: 12 Q: 6 R: 18 S: 7 T: 16 U: 32 V: 22 W: 20 X: 17 Y: 8 Z: 42 Z: 92 Z: 17 CC for partial structure against native data = 38.27 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.750, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.887, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.907, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.923, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.928, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.933, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.935, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.936, Connect. = 0.819 for dens.mod. cycle 9 = 0.300, Contrast = 0.935, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2352 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 12.818 1.831 0.425 0.466 0.846 0.538 CB 1.179 B: 16 30.132 2.005 1.076 0.850 0.933 0.800 CB 1.483 C: 12 10.795 1.893 0.400 0.528 0.909 0.727 CB 1.314 12 residues pruned to eliminate duplicates D: 12 9.224 1.901 0.570 0.465 0.818 0.455 CB 1.181 E: 6 5.910 2.138 0.163 0.474 0.600 0.600 CB 1.819 F: 8 5.002 1.727 0.409 0.338 0.714 0.429 CB 1.298 6 residues pruned to eliminate duplicates G: 16 31.872 2.112 0.771 0.889 1.000 0.867 CB 1.584 14 residues pruned to eliminate duplicates H: 9 4.237 1.897 0.295 0.293 0.625 0.375 CB 1.230 6 residues pruned to eliminate duplicates I: 21 22.801 2.013 0.611 0.886 0.900 0.700 CB 1.260 21 residues pruned to eliminate duplicates J: 19 29.550 2.100 0.853 0.887 0.944 0.889 CB 1.367 19 residues pruned to eliminate duplicates K: 8 10.440 2.001 0.247 0.593 0.857 0.571 N 1.688 L: 13 11.544 2.046 0.574 0.532 0.917 0.583 CB 1.094 M: 6 8.757 1.767 0.833 0.371 1.000 0.400 N 1.387 N: 11 4.719 1.903 0.368 0.248 0.700 0.300 CB 1.095 O: 15 10.518 1.905 0.678 0.554 0.857 0.643 CB 0.973 15 residues pruned to eliminate duplicates P: 20 10.918 1.753 0.691 0.346 0.684 0.263 O 1.460 Q: 15 23.930 1.964 0.867 0.889 0.857 0.786 CB 1.465 R: 13 7.292 1.900 0.394 0.338 0.667 0.333 CB 1.423 13 residues pruned to eliminate duplicates S: 12 12.406 1.964 0.639 0.468 0.909 0.545 CB 1.320 12 residues pruned to eliminate duplicates T: 31 17.999 1.990 0.615 0.595 0.900 0.767 CB 1.038 13 residues pruned to eliminate duplicates U: 19 26.345 2.015 0.514 0.919 1.000 0.833 CB 1.435 V: 16 11.627 1.894 0.556 0.467 0.867 0.333 CB 1.215 10 residues pruned to eliminate duplicates W: 8 12.756 1.917 0.440 0.688 1.000 0.857 CB 1.470 X: 16 10.795 1.781 0.401 0.926 1.000 0.933 CB 0.784 Y: 19 35.192 2.128 1.085 0.824 0.944 0.611 CB 1.495 16 residues pruned to eliminate duplicates Z: 16 24.086 2.092 0.619 0.913 1.000 1.000 CB 1.299 16 residues pruned to eliminate duplicates Z: 16 5.769 1.866 0.176 0.301 0.800 0.333 CB 1.059 Z: 21 18.008 1.976 0.461 0.917 0.950 0.900 CB 1.036 Z: 9 14.222 2.010 0.741 0.575 1.000 1.000 CB 1.336 Z: 15 19.507 1.937 0.460 0.921 0.857 0.857 CB 1.514 15 residues pruned to eliminate duplicates Z: 9 6.792 1.904 0.340 0.536 0.875 0.625 CB 1.039 Z: 6 3.076 1.741 1.000 0.330 0.600 0.600 CB 0.793 Z: 18 29.322 2.022 0.725 0.925 1.000 0.824 CB 1.431 18 residues pruned to eliminate duplicates Z: 18 8.395 1.701 0.765 0.319 0.706 0.529 CB 1.173 Z: 20 14.794 2.009 0.242 0.922 0.895 0.895 CB 1.069 21 residues pruned to eliminate duplicates Z: 8 10.613 1.872 0.262 0.760 0.857 0.714 CB 1.572 8 residues pruned to eliminate duplicates Z: 38 19.241 1.890 0.639 0.522 0.919 0.622 CB 1.087 19 residues pruned to eliminate duplicates Z: 15 5.896 1.854 0.573 0.267 0.500 0.429 CB 1.409 15 residues pruned to eliminate duplicates Z: 8 10.533 1.830 0.807 0.717 1.000 0.857 CB 0.989 8 residues pruned to eliminate duplicates Z: 13 8.626 1.735 0.458 0.466 0.833 0.750 CB 1.223 Z: 16 23.237 1.934 0.660 0.881 0.933 0.867 CB 1.449 15 residues pruned to eliminate duplicates Z: 21 16.359 1.942 0.684 0.599 0.800 0.600 CB 1.272 16 residues pruned to eliminate duplicates Z: 15 12.163 1.939 0.768 0.487 0.929 0.643 CB 1.034 Z: 8 11.937 1.867 0.508 0.640 0.857 0.429 N 1.641 6 residues pruned to eliminate duplicates Z: 16 25.872 1.910 1.002 0.887 1.000 0.800 CB 1.260 16 residues pruned to eliminate duplicates Z: 12 21.839 1.976 0.559 0.868 1.000 0.818 O 1.563 12 residues pruned to eliminate duplicates Z: 18 29.102 2.034 0.760 0.883 1.000 0.647 CB 1.425 18 residues pruned to eliminate duplicates Z: 7 8.551 2.066 0.501 0.622 0.667 0.667 CB 1.504 13 residues pruned to eliminate duplicates Z: 8 5.893 1.905 0.346 0.418 0.714 0.571 CB 1.325 Z: 18 18.342 2.062 0.826 0.693 0.824 0.706 CB 1.202 18 residues pruned to eliminate duplicates Z: 8 5.073 1.936 0.090 0.415 0.714 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 11 10.486 1.855 0.538 0.448 0.900 0.700 CB 1.362 7 residues pruned to eliminate duplicates Z: 9 14.687 1.914 0.757 0.453 1.000 0.375 N 1.620 8 residues pruned to eliminate duplicates Z: 21 20.898 1.978 0.563 0.880 0.950 0.800 CB 1.153 20 residues pruned to eliminate duplicates Z: 13 13.710 1.890 0.596 0.497 0.917 0.667 CB 1.436 7 residues pruned to eliminate duplicates Z: 20 14.088 1.694 0.597 0.502 0.947 0.579 CB 1.259 Z: 6 7.920 1.570 0.430 0.852 1.000 1.000 CA 1.167 7 residues pruned to eliminate duplicates Z: 13 15.468 1.886 0.626 0.771 1.000 0.833 CB 1.145 Z: 18 23.609 2.026 0.593 0.867 0.941 0.706 CB 1.379 19 residues pruned to eliminate duplicates Z: 13 10.140 1.639 0.778 0.421 0.917 0.667 CB 1.191 Z: 19 25.051 1.919 0.894 0.900 0.944 0.667 CB 1.229 19 residues pruned to eliminate duplicates Z: 10 10.739 2.017 0.522 0.386 0.889 0.556 CB 1.480 11 residues pruned to eliminate duplicates Z: 7 3.531 1.591 -0.005 0.411 0.833 0.667 O 1.200 Z: 19 32.486 2.104 1.051 0.902 1.000 0.833 CB 1.266 19 residues pruned to eliminate duplicates Z: 15 20.572 1.963 0.737 0.865 0.857 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 35 12.720 1.940 0.452 0.344 0.824 0.559 CB 1.114 49 residues pruned to eliminate duplicates Z: 15 24.766 1.961 0.910 0.887 0.857 0.786 CB 1.486 15 residues pruned to eliminate duplicates Z: 33 22.923 2.026 0.626 0.604 0.875 0.750 CB 1.274 29 residues pruned to eliminate duplicates Z: 17 14.025 2.051 0.580 0.640 0.750 0.750 CB 1.265 17 residues pruned to eliminate duplicates Z: 18 13.408 1.760 0.294 0.612 0.941 0.706 CB 1.364 Z: 19 30.757 1.930 0.867 0.895 1.000 0.889 CB 1.443 19 residues pruned to eliminate duplicates Z: 8 7.490 1.739 0.422 0.577 0.857 0.714 CB 1.240 8 residues pruned to eliminate duplicates Z: 11 11.624 1.810 0.293 0.775 1.000 0.500 CB 1.232 Z: 8 7.185 1.908 0.533 0.313 0.714 0.429 N 1.599 7 residues pruned to eliminate duplicates Z: 24 14.854 1.839 0.480 0.482 0.913 0.609 CB 1.270 9 residues pruned to eliminate duplicates Z: 22 8.736 1.690 0.486 0.304 0.810 0.476 CB 1.166 22 residues pruned to eliminate duplicates Z: 8 12.173 2.069 0.768 0.683 0.857 0.857 CB 1.240 Z: 18 12.824 1.926 0.666 0.498 0.941 0.529 CB 1.032 18 residues pruned to eliminate duplicates Z: 8 4.070 1.679 0.324 0.415 0.714 0.571 CB 1.060 7 residues pruned to eliminate duplicates Z: 16 23.026 1.891 0.746 0.930 0.933 0.867 CB 1.349 15 residues pruned to eliminate duplicates Z: 6 2.810 1.804 0.252 0.291 0.600 0.400 CB 1.173 Z: 15 6.154 1.864 0.271 0.358 1.000 0.500 CB 0.809 15 residues pruned to eliminate duplicates Z: 8 7.706 1.777 0.774 0.411 0.714 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 18 32.004 2.016 0.878 0.903 1.000 0.824 CB 1.461 18 residues pruned to eliminate duplicates Z: 24 18.309 1.879 0.530 0.587 0.913 0.739 CB 1.337 24 residues pruned to eliminate duplicates Z: 8 5.622 1.501 0.908 0.327 0.857 0.857 N 1.047 8 residues pruned to eliminate duplicates Z: 17 14.807 2.019 0.684 0.635 0.812 0.625 CB 1.181 17 residues pruned to eliminate duplicates Z: 21 18.911 1.974 0.732 0.914 0.950 0.600 CB 0.921 21 residues pruned to eliminate duplicates Z: 6 3.338 1.814 0.578 0.526 0.600 0.400 CB 0.847 Z: 19 28.325 1.919 0.853 0.919 1.000 0.667 CB 1.323 19 residues pruned to eliminate duplicates Z: 8 8.769 1.765 0.493 0.563 1.000 0.714 O 1.182 Z: 12 11.842 1.895 0.784 0.518 0.909 0.455 CB 1.142 Z: 15 14.417 1.743 0.425 0.654 1.000 0.714 CB 1.345 18 residues pruned to eliminate duplicates Z: 13 7.820 1.724 0.583 0.310 0.750 0.333 O 1.361 Z: 6 2.736 1.458 0.545 0.522 0.600 0.400 CB 0.886 Z: 26 21.518 1.822 0.608 0.640 0.920 0.760 CB 1.402 26 residues pruned to eliminate duplicates Z: 7 3.832 1.771 0.028 0.610 0.833 0.500 CB 0.929 Z: 6 5.516 1.519 0.908 0.737 0.800 0.600 CB 0.860 Z: 33 15.534 1.748 0.719 0.417 0.812 0.531 CB 1.226 33 residues pruned to eliminate duplicates Z: 21 13.208 2.009 0.515 0.521 0.850 0.700 CB 1.119 21 residues pruned to eliminate duplicates Z: 9 4.126 1.710 0.169 0.283 0.875 0.125 CB 1.064 9 residues pruned to eliminate duplicates Z: 11 9.473 1.753 0.698 0.483 0.800 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 16 11.818 1.789 0.350 0.522 0.867 0.600 CB 1.427 13 residues pruned to eliminate duplicates Z: 6 2.187 1.878 0.681 0.647 0.800 0.600 CB 0.338 Z: 15 13.461 1.926 0.712 0.442 0.857 0.643 CB 1.351 14 residues pruned to eliminate duplicates Z: 20 14.829 1.786 0.931 0.449 0.895 0.579 CB 1.162 Z: 23 15.115 1.952 0.885 0.519 0.818 0.591 CB 1.050 23 residues pruned to eliminate duplicates Z: 15 14.283 1.997 0.647 0.557 0.929 0.786 CB 1.182 15 residues pruned to eliminate duplicates Z: 39 18.025 1.742 0.538 0.501 0.868 0.579 CB 1.255 13 residues pruned to eliminate duplicates Z: 40 16.193 1.909 0.490 0.383 0.897 0.590 CB 1.150 32 residues pruned to eliminate duplicates Z: 30 20.443 1.850 0.702 0.594 0.862 0.483 CB 1.278 15 residues pruned to eliminate duplicates Z: 9 5.527 1.714 0.426 0.337 1.000 0.375 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 4.314 1.672 0.110 0.464 0.889 0.667 CB 0.904 Z: 21 17.881 1.950 0.480 0.882 1.000 0.850 CB 1.003 20 residues pruned to eliminate duplicates Z: 45 22.892 1.942 0.676 0.493 0.773 0.432 CB 1.382 32 residues pruned to eliminate duplicates Z: 8 4.280 1.763 -0.072 0.476 0.857 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 33 19.623 1.993 0.545 0.540 0.875 0.656 CB 1.238 33 residues pruned to eliminate duplicates Z: 11 11.712 1.883 0.608 0.741 0.900 0.700 CB 1.095 Z: 16 18.103 1.770 0.577 0.661 1.000 0.800 CB 1.442 16 residues pruned to eliminate duplicates Z: 14 9.660 1.692 0.428 0.524 0.846 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 10 4.938 1.535 0.404 0.371 0.889 0.444 CB 0.987 8 residues pruned to eliminate duplicates Z: 16 27.246 1.900 0.890 0.911 1.000 0.933 CB 1.389 16 residues pruned to eliminate duplicates Z: 20 27.161 2.052 0.808 0.880 0.947 0.842 CB 1.285 20 residues pruned to eliminate duplicates Z: 12 9.635 1.667 0.616 0.621 0.818 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 52 22.959 1.972 0.665 0.446 0.843 0.647 CB 1.228 54 residues pruned to eliminate duplicates Z: 7 4.264 1.987 0.005 0.423 0.667 0.333 CB 1.416 7 residues pruned to eliminate duplicates Z: 6 2.738 1.580 0.665 0.755 0.800 0.600 CB 0.463 Z: 15 22.764 1.935 0.887 0.833 0.929 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 10 11.034 1.780 0.437 0.537 0.889 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 12 12.992 2.104 0.755 0.498 0.909 0.636 CB 1.169 15 residues pruned to eliminate duplicates Z: 24 15.646 1.870 0.478 0.499 0.870 0.609 CB 1.359 23 residues pruned to eliminate duplicates Z: 14 14.426 1.867 0.678 0.700 0.923 0.846 CB 1.153 14 residues pruned to eliminate duplicates Z: 13 7.335 1.758 0.246 0.345 0.917 0.667 CB 1.248 Z: 7 3.015 1.761 -0.060 0.370 0.667 0.333 O 1.282 Z: 8 8.607 1.945 0.821 0.566 0.857 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 20 29.233 2.057 0.868 0.886 1.000 0.842 CB 1.259 20 residues pruned to eliminate duplicates Z: 7 3.470 1.785 -0.115 0.507 0.833 0.500 CB 1.069 Z: 21 18.981 1.918 0.581 0.869 0.950 0.800 CB 1.076 21 residues pruned to eliminate duplicates Z: 11 9.355 1.899 0.275 0.403 0.900 0.800 CB 1.503 24 residues pruned to eliminate duplicates Z: 17 6.749 1.823 0.140 0.519 0.938 0.625 CB 0.849 Z: 44 23.467 1.932 0.565 0.540 0.953 0.651 CB 1.194 44 residues pruned to eliminate duplicates Z: 11 9.258 1.837 0.445 0.351 1.000 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 17 8.708 1.685 0.388 0.438 0.875 0.375 CB 1.134 8 residues pruned to eliminate duplicates Z: 15 7.719 1.723 0.310 0.439 0.714 0.429 CB 1.363 15 residues pruned to eliminate duplicates Z: 12 6.720 1.940 0.849 0.887 1.000 0.727 CB 0.407 18 residues pruned to eliminate duplicates Z: 13 6.211 1.857 0.474 0.464 0.667 0.500 CB 1.019 Z: 9 4.360 1.464 0.635 0.240 0.750 0.375 O 1.161 Z: 7 3.066 1.590 0.513 0.324 0.833 0.667 CB 0.758 Z: 7 3.907 1.724 0.278 0.308 0.667 0.167 O 1.343 Z: 28 19.759 1.848 0.591 0.567 0.889 0.593 CB 1.363 29 residues pruned to eliminate duplicates Z: 17 11.187 1.890 0.518 0.377 0.812 0.688 O 1.368 10 residues pruned to eliminate duplicates Z: 9 7.496 1.864 0.811 0.880 1.000 1.000 CB 0.569 Z: 38 20.219 1.981 0.622 0.487 0.811 0.649 CB 1.293 38 residues pruned to eliminate duplicates Z: 6 3.592 1.594 0.533 0.323 0.800 0.200 CB 0.998 Z: 15 25.052 1.912 0.671 0.910 1.000 0.857 CB 1.486 15 residues pruned to eliminate duplicates Z: 15 7.280 1.735 0.451 0.331 0.786 0.500 CB 1.183 9 residues pruned to eliminate duplicates Z: 16 6.790 1.588 0.762 0.279 0.667 0.267 CB 1.207 16 residues pruned to eliminate duplicates Z: 9 10.803 1.881 0.381 0.743 0.875 0.875 CB 1.353 9 residues pruned to eliminate duplicates Z: 14 8.363 1.688 0.444 0.379 0.769 0.385 CB 1.407 Z: 19 22.760 1.890 0.954 0.872 0.889 0.389 CB 1.191 19 residues pruned to eliminate duplicates Z: 15 11.828 1.881 0.778 0.512 0.857 0.643 CB 1.089 15 residues pruned to eliminate duplicates Z: 36 20.734 1.944 0.528 0.653 0.943 0.686 CB 1.086 63 residues pruned to eliminate duplicates Z: 38 22.413 1.940 0.581 0.550 0.892 0.649 CB 1.283 38 residues pruned to eliminate duplicates Z: 21 22.513 1.885 0.620 0.864 1.000 0.550 CB 1.209 21 residues pruned to eliminate duplicates Z: 20 8.228 1.724 0.120 0.383 0.842 0.421 CB 1.314 20 residues pruned to eliminate duplicates Z: 11 6.623 1.748 0.436 0.548 0.800 0.700 CB 0.995 11 residues pruned to eliminate duplicates Z: 12 5.392 1.908 0.821 0.769 0.909 0.818 CB 0.406 12 residues pruned to eliminate duplicates Z: 39 17.124 1.783 0.490 0.541 0.895 0.684 CB 1.123 41 residues pruned to eliminate duplicates Z: 36 19.611 1.957 0.606 0.531 0.857 0.629 CB 1.194 36 residues pruned to eliminate duplicates Z: 6 6.988 1.767 0.514 0.727 0.800 0.800 O 1.189 7 residues pruned to eliminate duplicates Z: 21 20.066 1.959 0.535 0.883 0.950 0.850 CB 1.136 7 1.497 1.599 0.181 0.228 0.500 0.333 CB 0.890 ? Z: 17 10.904 1.737 0.767 0.496 0.750 0.562 N 1.189 17 residues pruned to eliminate duplicates Z: 12 5.242 1.788 0.210 0.472 0.727 0.545 CB 1.034 Z: 6 4.391 1.638 0.204 0.423 0.800 0.400 CB 1.349 Z: 14 13.474 1.888 0.701 0.622 0.923 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 15 8.648 1.755 0.675 0.349 0.786 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 8 6.503 1.653 0.394 0.505 0.857 0.714 CB 1.238 Z: 17 8.402 1.631 0.310 0.640 0.938 0.688 CB 0.919 Z: 16 11.321 1.890 0.178 0.455 0.933 0.733 CB 1.474 17 residues pruned to eliminate duplicates Z: 19 8.759 1.715 0.259 0.507 0.944 0.722 CB 1.006 Z: 18 24.010 2.000 0.922 0.938 0.941 0.647 CB 1.119 19 residues pruned to eliminate duplicates Z: 17 18.436 1.859 0.672 0.854 0.938 0.875 CB 1.168 17 residues pruned to eliminate duplicates Z: 33 16.196 1.778 0.544 0.521 0.875 0.562 CB 1.167 37 residues pruned to eliminate duplicates Z: 21 18.088 1.949 0.345 0.856 1.000 0.750 CB 1.138 20 residues pruned to eliminate duplicates Z: 16 9.318 1.721 0.534 0.342 0.867 0.267 CB 1.249 16 residues pruned to eliminate duplicates Z: 8 2.662 1.594 0.346 0.212 0.571 0.429 N 1.152 Z: 18 28.935 1.995 0.763 0.919 1.000 0.941 CB 1.406 18 residues pruned to eliminate duplicates Z: 20 10.101 1.879 0.374 0.338 0.895 0.421 CB 1.196 20 residues pruned to eliminate duplicates Z: 27 15.703 1.749 0.753 0.418 0.846 0.500 CB 1.292 16 residues pruned to eliminate duplicates Z: 12 8.756 1.767 0.678 0.424 0.818 0.364 CB 1.177 6 residues pruned to eliminate duplicates Z: 16 24.261 2.068 0.864 0.782 0.933 0.800 CB 1.358 33 residues pruned to eliminate duplicates Z: 7 6.603 1.644 0.754 0.594 0.833 0.667 CB 1.025 Z: 8 3.890 2.001 0.512 0.835 1.000 0.714 CB 0.364 8 residues pruned to eliminate duplicates Z: 35 11.552 1.682 0.412 0.367 0.824 0.500 CB 1.169 35 residues pruned to eliminate duplicates Z: 11 7.433 1.570 0.455 0.520 0.900 0.600 CB 1.121 Z: 21 12.930 1.896 0.392 0.902 0.950 0.650 CB 0.823 21 residues pruned to eliminate duplicates Z: 17 11.101 1.706 0.477 0.426 0.875 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 13 11.677 1.758 0.501 0.583 0.917 0.833 CB 1.287 14 residues pruned to eliminate duplicates Z: 6 3.570 1.617 0.475 0.365 0.800 0.600 CB 0.967 Z: 11 5.712 1.779 0.218 0.316 0.800 0.300 CB 1.276 Z: 13 7.633 1.758 1.173 0.771 1.000 0.500 CB 0.454 11 residues pruned to eliminate duplicates Z: 20 8.190 1.750 0.356 0.404 0.789 0.526 CB 1.109 20 residues pruned to eliminate duplicates Z: 15 13.391 1.762 0.318 0.648 0.929 0.857 CB 1.446 17 residues pruned to eliminate duplicates Z: 16 14.550 1.826 0.409 0.627 1.000 0.800 CB 1.296 16 residues pruned to eliminate duplicates Z: 26 15.705 1.999 0.640 0.454 0.880 0.520 CB 1.142 27 residues pruned to eliminate duplicates Z: 24 9.427 1.685 0.573 0.360 0.826 0.348 CB 1.043 19 residues pruned to eliminate duplicates Z: 7 7.892 1.756 0.523 0.593 0.833 0.667 CB 1.323 Z: 10 8.674 1.836 0.490 0.551 0.889 0.778 CB 1.132 10 residues pruned to eliminate duplicates 6 1.871 1.456 -0.002 0.271 0.600 0.400 O 1.245 ? Z: 15 13.961 1.928 0.419 0.556 1.000 0.786 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 6.740 1.739 0.344 0.370 0.818 0.636 CB 1.222 Z: 8 8.330 1.901 0.383 0.504 0.857 0.429 CB 1.391 8 residues pruned to eliminate duplicates Z: 21 13.164 1.830 0.435 0.513 0.900 0.750 CB 1.230 21 residues pruned to eliminate duplicates Z: 36 16.833 1.923 0.677 0.446 0.829 0.543 CB 1.126 36 residues pruned to eliminate duplicates Z: 16 13.201 1.735 0.509 0.520 0.933 0.600 CB 1.367 16 residues pruned to eliminate duplicates Z: 14 4.456 1.680 0.435 0.164 0.615 0.308 CB 1.256 Z: 8 10.682 1.726 0.667 0.498 1.000 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 9 5.219 1.702 0.635 0.300 0.875 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 8 5.594 1.844 0.239 0.371 0.714 0.429 CB 1.486 Z: 7 5.044 1.737 0.230 0.426 1.000 0.667 CB 1.040 Z: 6 2.121 1.511 0.216 0.382 0.600 0.400 CB 0.975 Z: 18 14.063 1.877 0.850 0.863 0.824 0.471 CB 0.875 16 residues pruned to eliminate duplicates Z: 17 9.612 1.699 0.324 0.407 0.938 0.688 CB 1.255 10 residues pruned to eliminate duplicates Z: 34 14.890 1.776 0.577 0.520 0.879 0.576 CB 1.032 33 residues pruned to eliminate duplicates Z: 13 18.137 2.035 0.847 0.686 0.750 0.667 CB 1.565 13 residues pruned to eliminate duplicates Z: 13 8.434 1.719 0.488 0.433 0.750 0.500 CB 1.361 13 residues pruned to eliminate duplicates Z: 12 9.660 1.900 0.681 0.452 0.727 0.455 CB 1.317 11 residues pruned to eliminate duplicates Z: 18 25.960 2.041 0.488 0.928 1.000 0.941 CB 1.451 18 residues pruned to eliminate duplicates Z: 15 11.852 1.794 0.702 0.534 0.857 0.571 CB 1.170 14 residues pruned to eliminate duplicates Z: 20 12.735 1.774 0.603 0.317 0.895 0.737 CB 1.406 26 residues pruned to eliminate duplicates Z: 9 3.711 1.585 0.180 0.548 0.875 0.375 CB 0.765 Z: 11 6.949 1.767 0.401 0.417 0.800 0.400 CB 1.211 Z: 6 2.183 1.489 0.560 0.453 0.800 0.400 CB 0.551 Z: 21 9.306 1.801 0.510 0.328 0.750 0.600 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 2.805 1.625 0.554 0.562 0.800 0.400 CB 0.585 Z: 22 13.247 1.781 0.476 0.519 0.905 0.619 CB 1.193 22 residues pruned to eliminate duplicates Z: 6 2.752 1.497 0.422 0.254 0.600 0.600 N 1.277 Z: 23 8.489 1.672 0.437 0.431 0.727 0.500 CB 1.113 22 residues pruned to eliminate duplicates Z: 8 8.236 1.751 0.606 0.455 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 12 14.467 2.020 0.685 0.915 1.000 0.818 CB 0.906 11 residues pruned to eliminate duplicates Z: 8 3.698 1.769 0.229 0.298 0.571 0.429 C 1.410 Z: 17 7.063 1.762 0.615 0.258 0.625 0.500 CB 1.310 13 residues pruned to eliminate duplicates Z: 7 2.789 1.678 0.588 0.244 0.500 0.333 CB 1.149 Z: 9 8.764 1.695 0.515 0.579 1.000 0.750 N 1.119 9 residues pruned to eliminate duplicates Z: 20 21.127 1.896 1.204 0.899 1.000 0.368 CB 0.829 19 residues pruned to eliminate duplicates Z: 7 5.977 1.901 1.031 0.873 1.000 0.833 CB 0.460 7 residues pruned to eliminate duplicates 7 1.902 1.445 0.823 0.332 0.667 0.333 CB 0.532 ? Z: 17 11.072 1.900 0.539 0.447 0.938 0.750 CB 1.065 17 residues pruned to eliminate duplicates Z: 17 12.175 1.652 0.851 0.874 0.875 0.688 CB 0.828 Z: 8 8.169 1.732 0.614 0.504 0.857 0.571 CB 1.284 Z: 6 5.106 1.681 0.157 0.615 0.800 0.600 CB 1.317 4 residues pruned to eliminate duplicates Z: 9 7.322 1.877 0.372 0.454 0.750 0.500 N 1.405 9 residues pruned to eliminate duplicates Z: 10 7.068 1.845 0.629 0.517 0.667 0.556 CB 1.156 Z: 33 15.152 1.775 0.388 0.455 0.938 0.594 CB 1.214 33 residues pruned to eliminate duplicates Z: 11 7.023 1.579 0.471 0.516 0.800 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 37 20.659 1.843 0.670 0.524 0.861 0.778 CB 1.269 43 residues pruned to eliminate duplicates Z: 10 4.799 1.850 0.168 0.290 0.778 0.333 CB 1.205 9 residues pruned to eliminate duplicates Z: 25 16.465 1.844 0.562 0.579 0.875 0.750 CB 1.235 25 residues pruned to eliminate duplicates Z: 11 9.975 1.867 0.634 0.644 0.800 0.600 CB 1.129 14 residues pruned to eliminate duplicates Z: 7 6.822 1.781 0.731 0.593 0.667 0.667 CB 1.240 Z: 10 3.783 1.472 0.459 0.256 0.778 0.444 CB 0.998 Z: 8 5.481 1.579 0.968 0.421 0.571 0.429 N 1.268 Z: 30 17.651 1.828 0.440 0.557 0.862 0.655 CB 1.366 30 residues pruned to eliminate duplicates Z: 11 7.676 1.819 0.985 0.847 0.800 0.500 CB 0.624 11 residues pruned to eliminate duplicates Z: 15 11.280 2.061 0.372 0.438 0.857 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 15 10.863 1.790 0.516 0.536 0.786 0.571 CB 1.314 15 residues pruned to eliminate duplicates Z: 13 7.046 1.687 0.453 0.465 0.917 0.417 CB 0.938 13 residues pruned to eliminate duplicates Z: 15 7.667 1.900 0.160 0.407 0.786 0.429 CB 1.304 15 residues pruned to eliminate duplicates Z: 15 8.660 1.584 0.449 0.483 1.000 0.786 CB 1.026 15 residues pruned to eliminate duplicates Z: 6 7.362 1.593 0.211 0.823 1.000 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 14 11.400 1.865 0.511 0.415 0.846 0.538 CB 1.449 21 residues pruned to eliminate duplicates Z: 14 12.856 1.895 0.558 0.408 0.923 0.462 CB 1.440 32 residues pruned to eliminate duplicates Z: 9 8.953 1.863 0.475 0.437 0.875 0.625 CB 1.404 20 residues pruned to eliminate duplicates Z: 8 2.203 1.482 0.216 0.344 0.714 0.429 CB 0.766 Z: 9 4.430 1.590 0.302 0.615 0.750 0.500 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 3.896 1.613 0.543 0.362 0.600 0.400 CB 1.353 Z: 19 27.627 1.997 0.532 0.924 1.000 0.833 CB 1.495 18 residues pruned to eliminate duplicates Z: 19 7.461 1.738 0.457 0.476 0.778 0.444 CB 0.915 17 residues pruned to eliminate duplicates Z: 6 3.467 1.300 0.290 0.604 0.800 0.400 N 1.047 Z: 11 7.156 1.842 0.330 0.325 0.900 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 9.012 1.941 0.082 0.618 1.000 0.571 CB 1.451 8 residues pruned to eliminate duplicates Z: 6 2.793 1.702 0.228 0.348 0.600 0.400 CB 1.175 Z: 6 3.555 1.555 0.781 0.230 0.600 0.600 CB 1.311 Z: 8 5.243 1.397 0.401 0.556 1.000 0.571 CB 0.959 Z: 9 5.457 1.933 0.403 0.196 0.750 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 7 10.506 1.535 1.165 0.866 1.000 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 9 6.632 1.809 0.306 0.581 0.875 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 8 3.699 1.817 0.063 0.808 1.000 1.000 CB 0.553 Z: 6 7.478 1.770 0.556 0.675 0.800 0.600 CB 1.292 Z: 15 12.228 1.845 0.337 0.559 0.929 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 6 4.129 1.818 0.189 0.534 0.800 0.800 CB 1.033 Z: 6 4.191 1.445 0.694 0.473 0.800 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 11.127 1.506 0.645 0.854 1.000 0.833 O 1.354 6 residues pruned to eliminate duplicates Z: 6 2.510 1.503 0.326 0.466 0.800 0.400 CB 0.729 Z: 17 7.145 1.743 0.453 0.356 0.938 0.438 CB 0.879 10 residues pruned to eliminate duplicates Z: 10 7.319 1.898 0.682 0.289 0.889 0.444 CB 1.089 10 residues pruned to eliminate duplicates Z: 32 9.591 1.614 0.642 0.310 0.774 0.419 CB 1.037 10 residues pruned to eliminate duplicates Z: 14 9.980 1.683 0.878 0.857 0.923 0.923 CB 0.700 14 residues pruned to eliminate duplicates Z: 7 8.978 1.835 0.669 0.699 1.000 1.000 CB 0.998 Z: 7 5.371 1.641 0.290 0.379 0.833 0.500 CB 1.414 Z: 11 6.212 1.642 0.443 0.462 0.800 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 10.402 1.693 0.407 0.647 1.000 0.667 CB 1.269 9 residues pruned to eliminate duplicates Z: 16 7.378 1.798 0.501 0.412 0.733 0.400 CB 1.056 16 residues pruned to eliminate duplicates Z: 11 5.732 1.669 0.119 0.580 0.900 0.600 CB 0.999 Z: 10 3.658 1.438 0.785 0.231 0.667 0.222 CB 0.974 Z: 9 7.482 1.366 0.546 0.676 0.875 0.250 CA 1.218 9 residues pruned to eliminate duplicates Z: 21 11.984 1.761 0.654 0.504 0.800 0.450 CB 1.145 40 residues pruned to eliminate duplicates Z: 7 4.201 1.864 0.239 0.590 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 8 7.880 1.559 0.725 0.623 0.857 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 9.637 1.921 0.247 0.600 1.000 0.750 CB 1.293 10 residues pruned to eliminate duplicates Z: 21 18.051 2.002 0.722 0.412 0.900 0.550 CB 1.427 28 residues pruned to eliminate duplicates Z: 7 2.267 1.472 0.496 0.408 0.500 0.500 CB 0.925 Z: 19 12.057 1.658 0.780 0.426 0.944 0.667 CB 1.102 19 residues pruned to eliminate duplicates Z: 6 6.632 1.697 0.181 0.655 1.000 0.800 CB 1.280 6 residues pruned to eliminate duplicates Z: 6 3.898 1.542 0.964 0.318 0.800 0.400 CB 0.879 7 1.978 1.443 0.884 0.266 0.500 0.500 CB 0.775 ? Z: 9 6.126 1.712 0.699 0.362 0.875 0.500 CB 0.987 9 residues pruned to eliminate duplicates Z: 20 9.167 1.811 0.452 0.463 0.789 0.474 CB 1.052 20 residues pruned to eliminate duplicates Z: 14 9.253 1.612 0.705 0.781 0.923 0.769 CB 0.790 14 residues pruned to eliminate duplicates Z: 7 5.029 1.295 0.251 0.756 1.000 0.833 N 1.009 7 residues pruned to eliminate duplicates Z: 6 2.229 1.465 0.549 0.605 0.800 0.800 CB 0.497 Z: 7 2.571 1.798 0.199 0.264 0.500 0.333 N 1.275 Z: 10 3.891 1.787 0.731 0.217 0.444 0.333 CB 1.315 Z: 12 6.704 1.878 0.302 0.342 0.818 0.455 CB 1.200 12 residues pruned to eliminate duplicates Z: 16 15.995 1.671 0.692 0.625 0.933 0.733 CB 1.392 16 residues pruned to eliminate duplicates Z: 7 4.462 1.626 0.053 0.547 0.833 0.500 CB 1.220 7 residues pruned to eliminate duplicates Z: 7 2.344 1.411 0.161 0.427 0.667 0.667 CB 0.945 Z: 6 2.227 1.441 0.187 0.466 0.800 0.600 CB 0.754 6 residues pruned to eliminate duplicates Z: 28 14.556 1.798 0.520 0.508 0.889 0.593 CB 1.145 28 residues pruned to eliminate duplicates Z: 8 4.908 1.608 0.370 0.475 0.714 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 12 7.293 1.881 0.392 0.292 0.909 0.273 CB 1.167 12 residues pruned to eliminate duplicates Z: 13 8.724 1.842 0.158 0.451 1.000 0.417 CB 1.241 18 residues pruned to eliminate duplicates Z: 7 4.998 1.842 0.238 0.408 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 4.223 1.730 0.077 0.566 1.000 0.800 CB 0.950 5 residues pruned to eliminate duplicates Z: 10 6.329 1.651 0.121 0.443 0.889 0.444 CB 1.359 10 residues pruned to eliminate duplicates 7 1.404 1.308 -0.001 0.240 0.667 0.500 CB 0.888 ? Z: 20 8.546 1.701 0.604 0.314 0.737 0.368 CB 1.198 20 residues pruned to eliminate duplicates Z: 10 4.241 1.517 0.210 0.477 0.667 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 10 4.571 1.769 0.263 0.255 0.667 0.444 CB 1.355 Z: 18 4.178 1.567 0.363 0.225 0.529 0.412 CB 1.236 Z: 7 5.524 1.947 0.741 0.698 0.667 0.667 CB 0.833 Z: 30 18.524 1.828 0.594 0.550 0.897 0.448 CB 1.254 30 residues pruned to eliminate duplicates 6 0.865 1.528 -0.229 0.298 0.800 0.200 CB 0.515 ? Z: 8 6.166 1.426 0.858 0.505 0.714 0.286 CB 1.225 Z: 9 10.814 1.651 0.810 0.668 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 3.869 1.649 0.648 0.552 0.857 0.571 CB 0.597 Z: 6 3.272 1.345 0.380 0.391 0.800 0.600 N 1.105 6 residues pruned to eliminate duplicates Z: 20 11.766 1.780 0.662 0.354 0.842 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 10 7.710 1.823 0.494 0.632 0.889 0.444 CB 0.938 10 residues pruned to eliminate duplicates Z: 8 4.571 1.736 0.270 0.450 0.857 0.429 CB 0.962 2 residues pruned to eliminate duplicates Z: 8 6.354 1.690 0.415 0.571 1.000 0.429 CB 0.938 6 residues pruned to eliminate duplicates Z: 9 2.173 1.480 0.270 0.303 0.500 0.250 N 1.019 9 residues pruned to eliminate duplicates Z: 9 6.568 1.656 0.201 0.573 1.000 0.750 CB 1.088 9 residues pruned to eliminate duplicates Z: 18 13.453 1.791 1.041 0.906 0.882 0.235 CB 0.719 18 residues pruned to eliminate duplicates Z: 35 12.258 1.699 0.518 0.360 0.794 0.412 CB 1.194 18 residues pruned to eliminate duplicates Z: 12 5.517 1.670 0.461 0.364 0.727 0.273 CB 1.085 Z: 7 3.406 1.280 0.669 0.449 0.667 0.500 O 1.029 7 residues pruned to eliminate duplicates Z: 20 7.020 1.719 0.527 0.269 0.684 0.368 CB 1.166 27 residues pruned to eliminate duplicates Z: 9 12.483 1.696 0.831 0.649 1.000 0.500 N 1.236 9 residues pruned to eliminate duplicates Z: 15 10.114 1.919 0.273 0.451 0.857 0.357 CB 1.357 15 residues pruned to eliminate duplicates Z: 9 3.233 1.710 0.377 0.374 0.625 0.375 CB 0.888 Z: 12 8.533 1.709 0.544 0.427 0.818 0.455 CB 1.285 18 residues pruned to eliminate duplicates Z: 9 6.551 1.640 0.042 0.680 1.000 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 10.197 1.693 0.550 0.723 1.000 0.625 CB 1.123 10 residues pruned to eliminate duplicates Z: 6 3.078 1.234 0.503 0.503 0.800 0.400 N 0.925 Z: 11 3.535 1.342 0.510 0.263 0.700 0.400 CB 1.034 11 residues pruned to eliminate duplicates Z: 12 10.677 1.837 0.786 0.487 0.818 0.545 CB 1.216 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 17.443 1.951 0.432 0.883 1.000 0.700 CB 1.010 20 residues pruned to eliminate duplicates Z: 21 19.090 1.951 0.378 0.916 1.000 0.900 CB 1.121 21 residues pruned to eliminate duplicates Z: 21 16.927 1.931 0.372 0.892 0.950 0.800 CB 1.079 21 residues pruned to eliminate duplicates Z: 21 18.798 1.953 0.405 0.867 1.000 0.850 CB 1.120 21 residues pruned to eliminate duplicates Z: 17 13.526 2.012 0.364 0.753 0.938 0.688 CB 1.049 17 residues pruned to eliminate duplicates Z: 21 16.114 1.990 0.412 0.837 0.950 0.650 CB 1.009 21 residues pruned to eliminate duplicates Z: 21 15.995 1.969 0.379 0.889 0.900 0.850 CB 1.054 21 residues pruned to eliminate duplicates Z: 22 15.998 1.961 0.391 0.841 0.952 0.762 CB 1.003 22 residues pruned to eliminate duplicates Z: 24 18.099 1.947 0.459 0.756 0.957 0.696 CB 1.106 24 residues pruned to eliminate duplicates Z: 21 17.906 1.962 0.379 0.902 1.000 0.900 CB 1.055 21 residues pruned to eliminate duplicates Z: 22 19.861 1.963 0.432 0.872 1.000 0.762 CB 1.124 22 residues pruned to eliminate duplicates Z: 21 20.323 2.002 0.663 0.845 0.900 0.800 CB 1.128 21 residues pruned to eliminate duplicates Z: 20 19.248 2.013 0.401 0.916 1.000 0.789 CB 1.106 20 residues pruned to eliminate duplicates Z: 20 19.012 1.998 0.582 0.818 1.000 0.632 CB 1.047 20 residues pruned to eliminate duplicates Z: 37 19.556 1.938 0.502 0.638 0.889 0.583 CB 1.107 59 residues pruned to eliminate duplicates Z: 20 19.653 2.035 0.685 0.852 0.895 0.789 CB 1.087 Z: 21 17.164 1.994 0.523 0.868 0.950 0.700 CB 0.972 20 residues pruned to eliminate duplicates Z: 21 19.828 1.967 0.824 0.887 0.900 0.600 CB 0.989 21 residues pruned to eliminate duplicates Z: 20 24.386 2.040 0.860 0.883 0.947 0.789 CB 1.125 21 residues pruned to eliminate duplicates Z: 20 25.412 2.020 0.718 0.872 1.000 0.789 CB 1.224 19 residues pruned to eliminate duplicates Z: 19 21.410 2.011 0.610 0.660 0.889 0.778 CB 1.511 19 residues pruned to eliminate duplicates Z: 22 27.788 2.090 0.593 0.748 1.000 0.714 CB 1.459 22 residues pruned to eliminate duplicates Z: 22 25.062 2.082 0.647 0.734 0.905 0.714 CB 1.428 22 residues pruned to eliminate duplicates Z: 14 24.396 2.066 0.880 0.734 1.000 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 25 20.362 1.991 0.810 0.557 0.792 0.625 CB 1.379 25 residues pruned to eliminate duplicates Z: 24 25.990 2.017 0.825 0.704 0.870 0.696 CB 1.407 24 residues pruned to eliminate duplicates Z: 23 26.111 2.014 0.748 0.805 0.955 0.818 CB 1.270 23 residues pruned to eliminate duplicates Z: 26 21.771 1.890 0.732 0.688 0.880 0.600 CB 1.272 26 residues pruned to eliminate duplicates Z: 19 23.773 2.074 0.804 0.827 0.889 0.667 CB 1.270 19 residues pruned to eliminate duplicates Z: 20 26.847 2.087 0.764 0.850 0.895 0.842 CB 1.385 20 residues pruned to eliminate duplicates Z: 31 23.341 1.979 0.693 0.637 0.833 0.667 CB 1.342 31 residues pruned to eliminate duplicates Z: 22 27.575 2.056 0.728 0.783 0.905 0.667 CB 1.459 22 residues pruned to eliminate duplicates Z: 24 23.840 2.024 0.749 0.704 0.783 0.696 CB 1.490 24 residues pruned to eliminate duplicates Z: 25 20.070 1.956 0.619 0.591 0.833 0.333 CB 1.422 25 residues pruned to eliminate duplicates Z: 22 26.427 2.035 0.829 0.731 0.857 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 20 26.758 2.042 0.823 0.798 0.895 0.526 CB 1.420 20 residues pruned to eliminate duplicates Z: 29 24.285 1.927 0.703 0.648 0.893 0.643 CB 1.365 29 residues pruned to eliminate duplicates Z: 21 8.999 1.737 0.547 0.226 0.850 0.600 CB 1.212 21 residues pruned to eliminate duplicates Z: 13 9.983 1.766 0.530 0.351 0.917 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 14 11.921 2.019 0.435 0.468 0.923 0.462 CB 1.277 14 residues pruned to eliminate duplicates Z: 10 6.692 2.011 0.585 0.235 0.889 0.444 CB 1.071 10 residues pruned to eliminate duplicates Z: 12 11.963 2.063 0.541 0.491 1.000 0.545 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 3.581 1.745 -0.017 0.284 1.000 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 13 15.984 2.061 0.777 0.645 0.917 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 12 9.089 2.040 0.545 0.383 0.909 0.545 CB 1.083 12 residues pruned to eliminate duplicates Z: 13 14.627 2.069 0.572 0.556 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 14.370 1.996 0.608 0.543 0.923 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 12 9.165 2.026 0.658 0.509 0.818 0.636 CB 0.996 12 residues pruned to eliminate duplicates Z: 14 14.968 2.018 0.403 0.576 1.000 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 7 2.640 1.521 -0.041 0.598 0.667 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 9 4.616 1.467 0.137 0.544 0.875 0.750 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 4.158 1.311 0.965 0.420 0.833 0.500 O 0.860 6 residues pruned to eliminate duplicates Z: 7 2.237 1.281 0.992 0.421 0.667 0.333 O 0.583 Z: 6 2.379 1.360 0.309 0.284 0.800 0.800 CB 0.953 Z: 7 3.728 1.568 0.094 0.581 1.000 0.500 CB 0.821 6 residues pruned to eliminate duplicates Z: 6 4.133 1.419 0.443 0.497 0.800 0.600 O 1.132 6 residues pruned to eliminate duplicates Z: 11 7.662 1.792 0.375 0.437 0.900 0.600 CB 1.166 11 residues pruned to eliminate duplicates Z: 10 7.827 1.757 0.131 0.491 1.000 0.444 N 1.325 10 residues pruned to eliminate duplicates Z: 25 10.834 1.675 0.452 0.468 0.792 0.542 CB 1.188 25 residues pruned to eliminate duplicates Z: 16 12.446 1.767 0.365 0.650 0.933 0.800 CB 1.241 16 residues pruned to eliminate duplicates Z: 19 13.062 1.751 0.661 0.476 0.778 0.556 CB 1.394 19 residues pruned to eliminate duplicates Z: 19 10.208 1.683 0.496 0.442 0.778 0.500 CB 1.305 19 residues pruned to eliminate duplicates Z: 17 10.533 1.733 0.313 0.452 0.875 0.625 CB 1.390 17 residues pruned to eliminate duplicates Z: 15 13.560 1.779 0.485 0.641 1.000 0.786 CB 1.203 15 residues pruned to eliminate duplicates Z: 11 13.317 1.819 0.415 0.706 0.900 0.800 CB 1.507 11 residues pruned to eliminate duplicates Z: 21 13.143 1.751 0.549 0.500 0.850 0.700 CB 1.275 21 residues pruned to eliminate duplicates Z: 8 3.226 1.334 0.824 0.293 0.857 0.571 N 0.737 Z: 8 3.729 1.572 0.476 0.303 0.714 0.286 CB 1.060 8 residues pruned to eliminate duplicates Z: 19 13.764 1.706 0.634 0.470 0.889 0.611 CB 1.350 19 residues pruned to eliminate duplicates Z: 15 12.049 1.749 0.710 0.503 0.786 0.714 CB 1.365 15 residues pruned to eliminate duplicates Z: 16 12.780 1.765 0.717 0.479 0.800 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 14 12.216 1.799 0.537 0.505 0.846 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 6 2.981 1.608 0.337 0.429 0.800 0.400 CB 0.834 5 residues pruned to eliminate duplicates Z: 7 4.552 1.531 0.313 0.450 1.000 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 8 5.857 1.610 0.571 0.456 0.857 0.286 CB 1.068 8 residues pruned to eliminate duplicates Z: 8 7.151 1.707 0.313 0.587 1.000 0.571 CB 1.109 8 residues pruned to eliminate duplicates Z: 17 8.456 1.663 0.288 0.589 0.938 0.625 CB 0.967 17 residues pruned to eliminate duplicates Z: 19 7.146 1.588 0.295 0.512 0.889 0.444 CB 0.911 19 residues pruned to eliminate duplicates Z: 14 5.664 1.603 0.093 0.519 0.846 0.462 CB 1.040 14 residues pruned to eliminate duplicates Z: 8 4.499 1.659 0.107 0.400 1.000 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 4.343 1.501 0.286 0.468 0.875 0.375 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 3.900 1.639 0.210 0.529 0.750 0.375 CB 0.901 9 residues pruned to eliminate duplicates Z: 11 4.980 1.620 0.070 0.592 0.900 0.500 CB 0.925 11 residues pruned to eliminate duplicates Z: 9 6.526 1.659 0.343 0.714 1.000 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 15 6.812 1.539 0.363 0.577 0.857 0.643 CB 0.941 15 residues pruned to eliminate duplicates Z: 18 7.612 1.604 0.348 0.458 0.882 0.471 CB 1.010 18 residues pruned to eliminate duplicates Z: 16 12.857 1.978 0.555 0.480 0.867 0.533 CB 1.272 16 residues pruned to eliminate duplicates Z: 19 15.172 2.009 0.681 0.498 0.778 0.556 CB 1.365 22 residues pruned to eliminate duplicates Z: 6 6.806 1.466 0.881 0.453 1.000 0.800 CA 1.158 6 residues pruned to eliminate duplicates Z: 15 10.653 1.868 0.702 0.580 0.786 0.571 CB 1.055 15 residues pruned to eliminate duplicates Z: 15 14.968 1.862 0.674 0.640 1.000 0.643 CB 1.126 15 residues pruned to eliminate duplicates Z: 30 16.705 1.992 0.514 0.518 0.828 0.586 CB 1.221 30 residues pruned to eliminate duplicates Z: 13 13.703 2.027 0.564 0.435 0.917 0.417 CB 1.456 13 residues pruned to eliminate duplicates Z: 31 19.102 2.024 0.700 0.530 0.900 0.633 CB 1.094 31 residues pruned to eliminate duplicates Z: 35 19.031 1.977 0.649 0.484 0.853 0.588 CB 1.193 35 residues pruned to eliminate duplicates Z: 14 12.535 2.023 0.459 0.449 0.923 0.538 CB 1.344 14 residues pruned to eliminate duplicates Z: 16 13.124 1.978 0.530 0.516 0.800 0.600 CB 1.377 16 residues pruned to eliminate duplicates Z: 17 13.963 1.960 0.572 0.493 0.812 0.562 CB 1.404 17 residues pruned to eliminate duplicates Z: 28 19.879 2.057 0.541 0.594 0.889 0.667 CB 1.240 28 residues pruned to eliminate duplicates Z: 45 24.284 1.948 0.568 0.523 0.864 0.636 CB 1.356 67 residues pruned to eliminate duplicates Z: 6 5.653 1.716 0.845 0.211 0.800 0.600 CB 1.404 Z: 6 3.597 1.482 0.611 0.316 1.000 0.600 CA 0.826 6 residues pruned to eliminate duplicates Z: 18 22.721 2.033 0.991 0.635 0.882 0.647 CB 1.359 22 residues pruned to eliminate duplicates Z: 6 3.729 1.678 0.428 0.444 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 31 20.841 2.013 0.686 0.553 0.867 0.667 CB 1.229 31 residues pruned to eliminate duplicates Z: 41 25.033 1.995 0.537 0.581 0.900 0.650 CB 1.327 41 residues pruned to eliminate duplicates Z: 35 16.456 1.971 0.509 0.498 0.794 0.647 CB 1.197 35 residues pruned to eliminate duplicates Z: 31 18.677 2.049 0.620 0.526 0.867 0.667 CB 1.155 31 residues pruned to eliminate duplicates Z: 33 22.801 2.010 0.710 0.575 0.969 0.812 CB 1.126 33 residues pruned to eliminate duplicates Z: 17 23.200 2.026 0.817 0.712 0.938 0.750 CB 1.387 17 residues pruned to eliminate duplicates Z: 19 18.548 1.946 0.789 0.649 0.944 0.667 CB 1.157 19 residues pruned to eliminate duplicates Z: 20 16.843 1.933 0.892 0.638 0.842 0.789 CB 1.103 20 residues pruned to eliminate duplicates Z: 35 21.168 1.944 0.710 0.565 0.912 0.794 CB 1.124 35 residues pruned to eliminate duplicates Z: 33 21.220 1.952 0.773 0.553 0.875 0.781 CB 1.177 33 residues pruned to eliminate duplicates Z: 13 19.182 1.931 0.760 0.634 0.917 0.833 CB 1.568 13 residues pruned to eliminate duplicates Z: 14 16.732 1.877 0.635 0.640 0.923 0.846 CB 1.437 14 residues pruned to eliminate duplicates Z: 24 18.062 1.810 0.931 0.557 0.913 0.609 CB 1.116 33 residues pruned to eliminate duplicates Z: 6 6.900 1.524 0.905 0.435 1.000 0.600 CA 1.137 6 residues pruned to eliminate duplicates Z: 20 15.761 1.773 0.758 0.554 0.842 0.632 CB 1.307 20 residues pruned to eliminate duplicates Z: 11 8.876 1.892 0.392 0.466 0.800 0.500 CB 1.380 11 residues pruned to eliminate duplicates Z: 12 6.832 1.722 0.293 0.357 0.727 0.455 N 1.484 12 residues pruned to eliminate duplicates Z: 12 6.315 1.770 0.465 0.241 0.818 0.455 CB 1.212 12 residues pruned to eliminate duplicates Z: 17 15.796 1.934 0.655 0.471 0.875 0.500 CB 1.452 17 residues pruned to eliminate duplicates Z: 19 16.390 1.951 0.518 0.443 0.889 0.667 CB 1.556 11 residues pruned to eliminate duplicates Z: 6 3.928 1.536 0.340 0.378 0.800 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 9 12.024 2.022 0.537 0.351 1.000 0.500 CB 1.607 9 residues pruned to eliminate duplicates Z: 12 9.485 1.948 0.441 0.293 0.818 0.455 CB 1.570 12 residues pruned to eliminate duplicates Z: 12 8.523 1.897 0.520 0.261 0.727 0.364 N 1.610 12 residues pruned to eliminate duplicates Z: 12 12.662 1.892 0.745 0.477 0.818 0.545 CB 1.446 32 residues pruned to eliminate duplicates Z: 9 9.473 1.903 0.600 0.502 0.750 0.625 CB 1.464 Z: 7 3.533 1.439 1.351 0.253 0.667 0.000 CB 0.850 Z: 10 8.846 1.506 0.782 0.587 0.889 0.556 N 1.138 4 residues pruned to eliminate duplicates Z: 7 3.519 1.594 0.437 0.423 0.833 0.333 O 0.815 7 residues pruned to eliminate duplicates Z: 18 14.336 2.066 0.495 0.421 0.941 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 18 14.690 2.013 0.557 0.393 0.941 0.529 CB 1.354 18 residues pruned to eliminate duplicates Z: 16 15.942 2.001 0.764 0.478 0.933 0.733 CB 1.278 16 residues pruned to eliminate duplicates Z: 14 15.857 2.021 0.841 0.490 0.846 0.692 CB 1.411 14 residues pruned to eliminate duplicates Z: 38 22.197 1.957 0.765 0.539 0.892 0.703 CB 1.140 38 residues pruned to eliminate duplicates Z: 60 25.588 1.889 0.690 0.528 0.898 0.610 CB 1.130 97 residues pruned to eliminate duplicates Z: 6 4.031 1.271 1.108 0.517 0.800 0.800 O 0.827 6 residues pruned to eliminate duplicates Z: 44 24.119 1.956 0.780 0.484 0.907 0.558 CB 1.184 44 residues pruned to eliminate duplicates Z: 38 21.892 1.987 0.700 0.483 0.892 0.622 CB 1.215 38 residues pruned to eliminate duplicates Z: 21 15.539 1.932 0.793 0.549 0.900 0.700 CB 1.062 21 residues pruned to eliminate duplicates Z: 57 23.562 1.943 0.669 0.449 0.857 0.589 CB 1.194 57 residues pruned to eliminate duplicates Z: 21 13.912 1.885 0.763 0.552 0.850 0.600 CB 1.047 21 residues pruned to eliminate duplicates Z: 40 20.084 1.884 0.668 0.454 0.923 0.718 CB 1.162 40 residues pruned to eliminate duplicates Z: 38 21.963 1.966 0.816 0.509 0.892 0.595 CB 1.124 38 residues pruned to eliminate duplicates Z: 21 13.812 1.864 0.728 0.498 0.900 0.650 CB 1.068 21 residues pruned to eliminate duplicates Z: 43 22.719 1.910 0.844 0.505 0.881 0.643 CB 1.124 43 residues pruned to eliminate duplicates Z: 38 21.756 1.990 0.735 0.495 0.919 0.703 CB 1.133 38 residues pruned to eliminate duplicates Z: 32 24.050 1.994 0.874 0.576 0.935 0.742 CB 1.148 32 residues pruned to eliminate duplicates Z: 20 16.961 1.942 0.934 0.549 0.947 0.737 CB 1.043 20 residues pruned to eliminate duplicates Z: 18 17.574 1.960 1.000 0.656 0.882 0.765 CB 1.066 18 residues pruned to eliminate duplicates Z: 22 15.525 1.926 0.899 0.583 0.857 0.619 CB 0.998 22 residues pruned to eliminate duplicates Z: 18 17.267 1.988 0.897 0.578 0.882 0.706 CB 1.167 18 residues pruned to eliminate duplicates Z: 44 23.292 2.014 0.668 0.478 0.907 0.628 CB 1.192 44 residues pruned to eliminate duplicates Z: 22 12.566 1.969 0.678 0.485 0.857 0.619 CB 0.983 40 residues pruned to eliminate duplicates Z: 29 13.335 1.948 0.439 0.365 0.857 0.607 CB 1.212 29 residues pruned to eliminate duplicates Z: 23 16.197 2.004 0.747 0.517 0.864 0.682 CB 1.123 23 residues pruned to eliminate duplicates Z: 36 14.884 1.919 0.596 0.422 0.800 0.571 CB 1.113 36 residues pruned to eliminate duplicates Z: 11 6.957 1.989 0.202 0.322 0.900 0.400 CB 1.244 Z: 7 5.287 1.418 0.814 0.395 1.000 0.667 N 0.938 7 residues pruned to eliminate duplicates Z: 24 10.832 1.968 0.487 0.377 0.739 0.522 CB 1.190 11 residues pruned to eliminate duplicates Z: 6 2.028 1.202 0.700 0.302 0.600 0.200 CB 0.923 Z: 6 3.524 1.355 0.710 0.455 1.000 0.800 CB 0.712 6 residues pruned to eliminate duplicates Z: 10 10.140 1.858 0.585 0.533 0.889 0.889 CB 1.250 9 residues pruned to eliminate duplicates Z: 7 4.661 1.462 0.541 0.285 0.833 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 10 7.351 1.692 0.474 0.566 0.889 0.667 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 5.292 1.633 0.203 0.415 0.800 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 2.801 1.557 0.025 0.400 1.000 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 10 6.682 1.642 0.476 0.365 1.000 0.667 CB 1.063 14 residues pruned to eliminate duplicates Z: 6 5.122 1.563 0.922 0.267 0.800 0.400 CB 1.243 7 1.798 1.394 0.343 0.226 0.667 0.667 N 0.810 ? 7 1.472 1.458 0.868 0.356 0.500 0.333 O 0.516 ? Z: 8 4.265 1.376 0.426 0.557 1.000 0.429 O 0.778 8 residues pruned to eliminate duplicates Z: 17 13.473 1.866 0.802 0.464 0.812 0.562 CB 1.279 26 residues pruned to eliminate duplicates Z: 19 10.157 1.669 0.517 0.753 0.944 0.667 CB 0.799 14 residues pruned to eliminate duplicates Z: 11 4.442 1.679 0.833 0.579 0.600 0.500 CB 0.705 11 residues pruned to eliminate duplicates Z: 6 3.407 1.725 0.597 0.312 0.800 0.200 CB 0.851 9 residues pruned to eliminate duplicates Z: 15 14.425 1.681 0.897 0.913 1.000 0.786 CB 0.856 15 residues pruned to eliminate duplicates Z: 13 6.391 1.567 0.489 0.520 0.750 0.500 CB 1.034 13 residues pruned to eliminate duplicates Z: 9 8.312 1.588 0.885 0.665 1.000 0.625 CB 0.843 9 residues pruned to eliminate duplicates Z: 31 22.883 1.828 0.538 0.659 0.933 0.767 CB 1.374 31 residues pruned to eliminate duplicates Z: 16 24.441 1.939 0.683 0.900 1.000 0.800 CB 1.381 16 residues pruned to eliminate duplicates Z: 31 21.682 1.836 0.517 0.633 0.900 0.633 CB 1.393 31 residues pruned to eliminate duplicates Z: 16 24.404 1.934 0.941 0.827 0.933 0.733 CB 1.355 16 residues pruned to eliminate duplicates Z: 20 20.817 1.892 0.805 0.751 0.842 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 26 18.794 1.878 0.662 0.634 0.840 0.720 CB 1.264 26 residues pruned to eliminate duplicates Z: 18 21.158 1.905 0.817 0.776 0.882 0.765 CB 1.317 18 residues pruned to eliminate duplicates Z: 33 21.457 1.804 0.612 0.621 0.938 0.531 CB 1.241 33 residues pruned to eliminate duplicates Z: 16 21.958 1.951 0.926 0.839 0.867 0.667 CB 1.300 16 residues pruned to eliminate duplicates Z: 24 20.372 1.715 0.815 0.688 0.913 0.435 CB 1.258 24 residues pruned to eliminate duplicates Z: 25 22.982 1.911 0.785 0.655 0.875 0.667 CB 1.361 25 residues pruned to eliminate duplicates Z: 33 23.912 1.816 0.706 0.666 0.938 0.531 CB 1.247 32 residues pruned to eliminate duplicates Z: 16 31.001 1.955 0.972 0.913 1.000 0.867 CB 1.469 17 residues pruned to eliminate duplicates Z: 17 28.282 1.904 0.921 0.918 1.000 0.875 CB 1.363 17 residues pruned to eliminate duplicates Z: 26 25.585 1.891 0.752 0.668 1.000 0.720 CB 1.323 26 residues pruned to eliminate duplicates Z: 27 21.435 1.823 0.752 0.597 0.923 0.500 CB 1.300 27 residues pruned to eliminate duplicates Z: 31 19.452 1.850 0.630 0.646 0.833 0.533 CB 1.233 31 residues pruned to eliminate duplicates Z: 24 15.606 1.831 0.667 0.513 0.957 0.435 CB 1.100 24 residues pruned to eliminate duplicates Z: 7 10.736 1.904 0.660 0.412 1.000 0.667 CB 1.519 7 residues pruned to eliminate duplicates Z: 26 25.921 1.915 0.683 0.676 0.960 0.640 CB 1.425 26 residues pruned to eliminate duplicates Z: 32 24.065 1.857 0.590 0.659 0.935 0.645 CB 1.350 32 residues pruned to eliminate duplicates Z: 25 16.705 1.873 0.618 0.559 0.792 0.500 CB 1.343 25 residues pruned to eliminate duplicates Z: 13 10.223 1.796 0.325 0.475 0.917 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 8 3.862 1.460 0.581 0.423 0.857 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 16 9.228 1.782 0.378 0.344 0.867 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 9 5.022 1.682 0.342 0.475 0.750 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 18 12.440 1.784 0.480 0.456 0.941 0.471 CB 1.270 18 residues pruned to eliminate duplicates Z: 6 4.453 1.324 0.606 0.421 1.000 1.000 CA 1.018 6 residues pruned to eliminate duplicates Z: 32 19.242 1.813 0.636 0.515 0.935 0.452 CB 1.227 32 residues pruned to eliminate duplicates Z: 14 7.632 1.737 0.274 0.438 0.769 0.538 CB 1.325 14 residues pruned to eliminate duplicates Z: 26 14.337 1.901 0.459 0.590 0.800 0.440 CB 1.185 27 residues pruned to eliminate duplicates Z: 9 4.100 1.527 0.792 0.299 0.625 0.125 N 1.060 9 residues pruned to eliminate duplicates Z: 13 14.671 1.928 0.629 0.472 0.917 0.583 CB 1.513 13 residues pruned to eliminate duplicates Z: 6 2.790 1.592 0.260 0.185 0.800 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 13 15.026 1.932 0.764 0.487 0.917 0.750 CB 1.407 13 residues pruned to eliminate duplicates Z: 8 7.075 1.949 0.598 0.343 0.714 0.286 CB 1.426 8 residues pruned to eliminate duplicates Z: 20 14.204 1.777 0.711 0.362 0.895 0.579 CB 1.389 20 residues pruned to eliminate duplicates Z: 26 9.226 1.740 0.539 0.310 0.720 0.440 CB 1.181 26 residues pruned to eliminate duplicates Z: 9 3.216 1.267 0.316 0.448 0.875 0.500 CB 0.823 9 residues pruned to eliminate duplicates Z: 6 5.748 1.693 0.326 0.443 1.000 0.400 N 1.215 6 residues pruned to eliminate duplicates Z: 11 5.566 1.692 0.347 0.551 0.900 0.400 CB 0.816 11 residues pruned to eliminate duplicates Z: 8 3.748 1.773 0.626 0.424 0.429 0.000 CB 1.241 Z: 6 3.777 1.639 0.837 0.345 0.800 0.200 CB 0.829 6 residues pruned to eliminate duplicates Z: 8 11.755 2.171 0.639 0.727 1.000 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 21 17.450 1.831 0.592 0.883 0.950 0.800 CB 1.019 21 residues pruned to eliminate duplicates Z: 9 12.173 2.155 0.850 0.650 0.875 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 12.956 2.073 0.601 0.611 1.000 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 17 14.492 1.877 0.912 0.736 0.875 0.375 CB 0.933 17 residues pruned to eliminate duplicates Z: 26 17.471 1.843 0.740 0.687 0.880 0.560 CB 1.043 45 residues pruned to eliminate duplicates Z: 19 21.430 1.910 0.839 0.882 1.000 0.611 CB 1.040 Z: 16 17.381 1.850 1.134 0.909 1.000 0.800 CB 0.807 16 residues pruned to eliminate duplicates Z: 19 17.387 1.869 0.985 0.884 1.000 0.389 CB 0.798 19 residues pruned to eliminate duplicates Z: 21 17.460 1.839 1.065 0.794 0.850 0.200 CB 0.935 21 residues pruned to eliminate duplicates Z: 13 14.740 1.875 1.108 0.888 0.833 0.333 CB 0.930 13 residues pruned to eliminate duplicates Z: 17 20.221 1.917 1.260 0.925 0.938 0.188 CB 0.874 17 residues pruned to eliminate duplicates Z: 18 18.000 1.895 1.146 0.823 0.941 0.353 CB 0.862 18 residues pruned to eliminate duplicates Z: 11 11.698 1.646 0.865 0.810 1.000 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 23 10.254 1.759 0.527 0.597 0.818 0.455 CB 0.907 32 residues pruned to eliminate duplicates Z: 20 18.030 1.847 0.980 0.860 0.947 0.421 CB 0.878 20 residues pruned to eliminate duplicates Z: 13 4.715 1.427 0.587 0.573 0.833 0.333 CB 0.672 13 residues pruned to eliminate duplicates Z: 11 4.871 1.637 0.544 0.189 0.700 0.100 CB 1.264 Z: 6 2.499 1.472 0.330 0.371 0.800 0.800 N 0.819 Z: 7 5.993 1.559 0.763 0.446 0.833 0.667 CB 1.129 Z: 22 16.219 1.789 0.383 0.837 0.905 0.857 CB 1.182 29 residues pruned to eliminate duplicates Z: 18 8.590 1.624 0.724 0.379 0.765 0.353 CB 1.107 18 residues pruned to eliminate duplicates Z: 28 17.205 1.853 0.400 0.518 0.963 0.630 CB 1.302 28 residues pruned to eliminate duplicates Z: 30 16.311 1.789 0.491 0.540 0.793 0.586 CB 1.378 30 residues pruned to eliminate duplicates Z: 31 15.465 1.777 0.398 0.478 0.867 0.600 CB 1.341 31 residues pruned to eliminate duplicates Z: 12 8.349 1.812 0.616 0.503 0.818 0.545 N 1.048 12 residues pruned to eliminate duplicates Z: 14 7.518 1.801 0.335 0.442 0.769 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 14 9.090 1.792 0.486 0.512 0.846 0.538 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 3.807 1.443 0.460 0.465 1.000 1.000 CA 0.837 Z: 6 3.422 1.343 0.821 0.326 0.800 0.600 N 0.947 Z: 6 3.932 1.528 0.620 0.430 0.800 0.400 N 0.954 Z: 6 2.832 1.364 0.544 0.113 1.000 0.200 N 0.981 4 residues pruned to eliminate duplicates Z: 8 6.407 1.430 0.704 0.486 0.857 0.286 O 1.175 8 residues pruned to eliminate duplicates Z: 32 16.849 1.793 0.568 0.452 0.903 0.548 CB 1.252 52 residues pruned to eliminate duplicates Z: 33 16.726 1.753 0.544 0.518 0.875 0.656 CB 1.227 33 residues pruned to eliminate duplicates Z: 34 16.665 1.721 0.659 0.432 0.909 0.515 CB 1.199 34 residues pruned to eliminate duplicates Z: 25 21.738 1.890 0.801 0.568 0.875 0.667 CB 1.396 28 residues pruned to eliminate duplicates Z: 6 2.410 1.358 0.795 0.294 0.600 0.400 N 0.928 6 residues pruned to eliminate duplicates Z: 34 15.787 1.747 0.527 0.432 0.848 0.545 CB 1.302 27 residues pruned to eliminate duplicates 6 1.815 1.374 0.453 0.123 0.800 0.200 N 0.816 ? Z: 6 3.859 1.392 0.482 0.234 1.000 0.800 O 1.140 Z: 8 4.683 1.369 0.751 0.383 0.857 0.286 CB 0.976 Z: 18 21.670 2.046 0.534 0.821 0.882 0.647 CB 1.437 18 residues pruned to eliminate duplicates Z: 16 16.152 1.857 0.764 0.744 0.867 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 18 18.747 1.872 0.537 0.756 0.882 0.588 O 1.425 18 residues pruned to eliminate duplicates Z: 38 25.718 1.969 0.543 0.627 0.973 0.595 CB 1.269 38 residues pruned to eliminate duplicates Z: 38 25.861 2.010 0.579 0.657 0.919 0.676 CB 1.261 38 residues pruned to eliminate duplicates Z: 14 19.147 1.951 0.859 0.733 0.923 0.308 CB 1.287 14 residues pruned to eliminate duplicates Z: 16 19.210 1.975 0.670 0.695 0.867 0.467 CB 1.453 16 residues pruned to eliminate duplicates Z: 17 23.506 2.000 0.856 0.864 0.875 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 22 17.873 1.899 0.613 0.715 0.857 0.619 CB 1.223 22 residues pruned to eliminate duplicates Z: 36 27.364 1.989 0.590 0.604 0.971 0.514 CB 1.365 36 residues pruned to eliminate duplicates Z: 15 23.925 2.019 0.692 0.796 1.000 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 27 21.280 1.982 0.410 0.664 0.962 0.462 CB 1.333 27 residues pruned to eliminate duplicates Z: 30 20.319 1.911 0.483 0.621 0.862 0.517 CB 1.378 30 residues pruned to eliminate duplicates Z: 19 23.525 2.048 0.582 0.828 0.944 0.722 CB 1.364 19 residues pruned to eliminate duplicates Z: 39 26.861 2.011 0.510 0.636 0.947 0.632 CB 1.334 39 residues pruned to eliminate duplicates Z: 38 28.749 2.019 0.566 0.657 0.973 0.730 CB 1.328 38 residues pruned to eliminate duplicates Z: 40 29.214 1.987 0.591 0.635 0.974 0.641 CB 1.338 39 residues pruned to eliminate duplicates Z: 7 6.274 1.685 0.787 0.356 0.667 0.500 O 1.490 7 residues pruned to eliminate duplicates Z: 37 23.563 2.008 0.498 0.627 0.889 0.583 CB 1.303 37 residues pruned to eliminate duplicates Z: 21 11.904 1.970 0.400 0.414 0.900 0.550 CB 1.174 21 residues pruned to eliminate duplicates Z: 44 22.537 1.894 0.558 0.548 0.930 0.605 CB 1.195 44 residues pruned to eliminate duplicates Z: 43 21.459 1.939 0.530 0.534 0.905 0.548 CB 1.193 41 residues pruned to eliminate duplicates Z: 6 4.054 1.362 0.130 0.433 1.000 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 19 11.412 1.806 0.733 0.437 0.833 0.611 CB 1.100 19 residues pruned to eliminate duplicates Z: 42 19.227 1.933 0.569 0.521 0.854 0.610 CB 1.136 42 residues pruned to eliminate duplicates Z: 43 26.597 1.957 0.645 0.602 0.929 0.643 CB 1.246 47 residues pruned to eliminate duplicates Z: 6 5.492 1.665 0.524 0.642 0.800 0.800 CB 1.060 Z: 7 4.091 1.227 0.715 0.620 1.000 0.500 CB 0.709 7 residues pruned to eliminate duplicates Z: 53 16.964 1.846 0.434 0.410 0.904 0.692 CB 1.081 67 residues pruned to eliminate duplicates Z: 6 3.787 1.509 0.123 0.348 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 39 16.348 1.730 0.471 0.520 0.921 0.711 CB 1.110 39 residues pruned to eliminate duplicates Z: 26 16.953 1.823 0.563 0.561 0.920 0.760 CB 1.218 26 residues pruned to eliminate duplicates Z: 23 16.859 1.834 0.594 0.560 0.864 0.727 CB 1.343 23 residues pruned to eliminate duplicates Z: 27 15.573 1.809 0.414 0.616 0.885 0.731 CB 1.209 27 residues pruned to eliminate duplicates Z: 27 17.547 1.822 0.506 0.586 0.962 0.769 CB 1.201 27 residues pruned to eliminate duplicates Z: 15 15.271 1.865 0.463 0.671 1.000 0.786 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 16.394 1.843 0.560 0.744 0.929 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 15 14.337 1.860 0.407 0.685 0.929 0.714 CB 1.330 15 residues pruned to eliminate duplicates Z: 14 10.803 1.816 0.678 0.518 0.769 0.538 CB 1.255 14 residues pruned to eliminate duplicates Z: 19 9.498 1.739 0.684 0.464 0.722 0.389 CB 1.098 19 residues pruned to eliminate duplicates Z: 20 8.757 1.805 0.340 0.464 0.737 0.474 CB 1.169 20 residues pruned to eliminate duplicates Z: 6 2.197 1.549 0.240 0.300 0.600 0.200 CB 1.066 7 1.992 1.352 0.139 0.556 0.667 0.500 CB 0.750 ? Z: 7 4.108 1.467 0.573 0.512 0.833 0.667 CB 0.862 13 residues pruned to eliminate duplicates Z: 18 11.109 1.779 0.619 0.520 0.824 0.647 CB 1.114 18 residues pruned to eliminate duplicates Z: 14 5.208 1.713 0.251 0.301 0.692 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 11 2.870 1.638 0.141 0.268 0.600 0.400 CB 1.053 11 residues pruned to eliminate duplicates Z: 20 8.152 1.706 0.493 0.501 0.789 0.579 CB 0.929 29 residues pruned to eliminate duplicates Z: 6 2.864 1.399 0.681 0.499 0.600 0.200 CB 0.908 6 residues pruned to eliminate duplicates Z: 14 8.606 1.799 0.427 0.440 0.769 0.462 CB 1.285 14 residues pruned to eliminate duplicates Z: 14 11.263 1.823 0.571 0.602 0.923 0.615 CB 1.072 14 residues pruned to eliminate duplicates Z: 9 3.406 1.501 0.652 0.434 0.750 0.375 N 0.693 9 residues pruned to eliminate duplicates Z: 9 13.778 1.995 1.003 0.601 1.000 0.750 CB 1.107 9 residues pruned to eliminate duplicates Z: 11 9.920 1.912 0.746 0.527 0.800 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 13 11.575 1.841 0.666 0.586 0.917 0.583 CB 1.094 14 residues pruned to eliminate duplicates Z: 6 3.088 1.175 0.740 0.394 0.800 0.600 CB 0.945 Z: 6 7.283 1.622 0.479 0.579 1.000 0.600 N 1.258 Z: 7 3.693 1.573 0.464 0.321 0.667 0.500 CB 1.196 Z: 7 3.397 1.428 0.180 0.530 0.667 0.500 O 1.199 553 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 32 D: 20 E: 22 F: 16 G: 11 H: 18 I: 41 J: 7 K: 46 L: 10 M: 18 N: 45 O: 32 P: 23 Q: 36 R: 19 S: 6 T: 42 U: 87 V: 6 CC for partial structure against native data = 38.11 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.763, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.902, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.913, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.915, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.918, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.917, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.917, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.915, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2399 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 579 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.411 2.017 0.623 0.571 0.812 0.625 CB 1.177 B: 15 17.826 2.059 0.678 0.583 0.929 0.643 CB 1.372 C: 9 10.597 1.884 0.373 0.622 0.875 0.750 N 1.475 D: 12 11.528 1.883 0.382 0.554 0.909 0.636 N 1.394 8 residues pruned to eliminate duplicates E: 19 11.168 1.916 0.510 0.416 0.889 0.611 CB 1.118 F: 16 12.921 1.923 0.754 0.455 0.867 0.533 CB 1.196 G: 11 8.202 1.968 0.905 0.424 0.700 0.500 CB 1.069 11 residues pruned to eliminate duplicates H: 11 8.783 1.890 0.996 0.653 0.800 0.800 CB 0.798 I: 15 22.749 1.955 0.582 0.937 0.929 0.857 CB 1.473 J: 16 6.475 1.877 0.341 0.471 0.733 0.533 CB 0.933 16 residues pruned to eliminate duplicates K: 16 15.077 1.902 0.625 0.923 1.000 1.000 CB 0.885 L: 7 7.995 2.113 0.580 0.484 0.667 0.500 CB 1.490 M: 28 11.600 1.859 0.454 0.420 0.852 0.519 CB 1.054 N: 17 9.927 1.879 0.510 0.394 0.750 0.438 N 1.305 13 residues pruned to eliminate duplicates O: 17 25.723 1.991 0.597 0.912 0.938 0.875 CB 1.528 P: 15 25.339 1.936 0.757 0.916 1.000 0.929 CB 1.406 15 residues pruned to eliminate duplicates Q: 9 8.818 1.923 0.374 0.643 0.875 0.875 CB 1.180 9 residues pruned to eliminate duplicates R: 7 6.157 1.857 -0.074 0.631 1.000 0.333 N 1.293 6 residues pruned to eliminate duplicates S: 17 23.997 1.866 0.854 0.894 1.000 0.812 CB 1.244 15 residues pruned to eliminate duplicates T: 21 23.863 1.937 0.506 0.910 1.000 0.850 CB 1.297 19 residues pruned to eliminate duplicates U: 34 17.456 1.941 0.736 0.492 0.909 0.636 CB 1.000 33 residues pruned to eliminate duplicates V: 44 25.235 1.975 0.538 0.583 0.907 0.605 CB 1.290 20 residues pruned to eliminate duplicates W: 15 10.947 1.955 0.593 0.376 0.786 0.571 CB 1.364 X: 42 18.924 1.947 0.406 0.527 0.854 0.585 CB 1.232 42 residues pruned to eliminate duplicates Y: 31 19.752 2.050 0.742 0.542 0.867 0.733 CB 1.118 31 residues pruned to eliminate duplicates Z: 12 12.582 1.836 0.417 0.570 0.909 0.636 N 1.499 Z: 15 14.413 1.854 0.657 0.896 1.000 0.786 CB 0.898 15 residues pruned to eliminate duplicates Z: 10 8.209 1.917 0.329 0.498 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 20 20.902 1.781 0.792 0.862 1.000 0.684 CB 1.103 Z: 17 12.034 1.760 0.620 0.431 0.875 0.750 CB 1.295 12 residues pruned to eliminate duplicates Z: 17 13.844 2.083 0.539 0.576 0.875 0.625 CB 1.147 17 residues pruned to eliminate duplicates Z: 17 23.109 2.004 0.628 0.852 1.000 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 20 17.872 1.996 0.437 0.931 1.000 0.947 CB 0.999 Z: 10 8.714 1.880 0.268 0.404 0.889 0.444 CB 1.516 Z: 27 14.554 1.798 0.641 0.498 0.846 0.615 CB 1.146 Z: 30 20.002 1.939 0.764 0.554 0.931 0.655 CB 1.107 30 residues pruned to eliminate duplicates Z: 16 13.957 1.916 0.713 0.537 0.867 0.600 CB 1.222 14 residues pruned to eliminate duplicates Z: 19 11.328 1.928 0.477 0.415 0.889 0.444 CB 1.153 20 residues pruned to eliminate duplicates Z: 8 11.711 1.846 0.516 0.780 1.000 1.000 CB 1.235 Z: 18 30.737 2.103 0.936 0.937 1.000 0.765 CB 1.274 Z: 13 13.005 2.051 0.395 0.442 0.917 0.500 CB 1.519 13 residues pruned to eliminate duplicates Z: 6 3.493 1.941 0.236 0.713 1.000 1.000 CB 0.537 Z: 13 11.424 1.913 0.573 0.647 0.833 0.583 CB 1.146 Z: 19 24.680 1.935 0.798 0.897 0.889 0.444 CB 1.347 19 residues pruned to eliminate duplicates Z: 18 10.610 1.744 0.696 0.283 0.882 0.471 CB 1.259 Z: 13 4.645 1.812 0.386 0.287 0.500 0.417 CB 1.357 Z: 12 5.107 1.689 0.098 0.381 0.909 0.455 CB 1.037 Z: 6 5.230 2.015 0.331 0.560 0.600 0.600 CB 1.372 6 residues pruned to eliminate duplicates Z: 12 13.604 1.926 0.560 0.563 1.000 0.636 CB 1.284 Z: 13 10.607 1.869 0.328 0.382 0.917 0.500 CB 1.526 13 residues pruned to eliminate duplicates Z: 16 22.023 1.928 0.775 0.840 0.933 0.667 CB 1.328 16 residues pruned to eliminate duplicates Z: 14 12.268 1.849 0.743 0.390 0.846 0.385 CB 1.402 14 residues pruned to eliminate duplicates Z: 7 3.359 1.908 0.196 0.544 0.833 0.500 CB 0.690 6 residues pruned to eliminate duplicates Z: 8 2.355 1.613 0.051 0.279 0.714 0.286 O 0.944 Z: 21 22.623 2.042 0.697 0.819 0.900 0.800 CB 1.230 21 residues pruned to eliminate duplicates Z: 22 21.741 1.860 0.888 0.898 0.952 0.619 CB 1.015 20 residues pruned to eliminate duplicates Z: 16 22.447 1.904 0.799 0.884 0.933 0.933 CB 1.310 16 residues pruned to eliminate duplicates Z: 20 6.936 1.656 0.384 0.372 0.737 0.474 CB 1.080 Z: 15 11.273 1.717 0.661 0.531 0.786 0.571 N 1.304 15 residues pruned to eliminate duplicates Z: 6 10.467 2.015 0.414 0.656 1.000 1.000 CB 1.421 6 residues pruned to eliminate duplicates Z: 16 18.676 2.095 0.757 0.689 0.867 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 20 21.774 2.008 0.878 0.901 1.000 0.684 CB 0.946 20 residues pruned to eliminate duplicates Z: 15 24.504 1.931 0.893 0.915 1.000 0.500 CB 1.266 15 residues pruned to eliminate duplicates Z: 19 27.700 2.115 0.623 0.909 1.000 0.833 CB 1.350 19 residues pruned to eliminate duplicates Z: 9 8.622 1.941 0.333 0.467 0.750 0.500 CB 1.624 9 residues pruned to eliminate duplicates Z: 18 29.861 2.083 0.977 0.907 0.941 0.824 CB 1.327 18 residues pruned to eliminate duplicates Z: 15 25.963 1.986 0.799 0.897 0.929 0.857 CB 1.497 16 residues pruned to eliminate duplicates Z: 20 15.343 1.995 0.621 0.499 0.895 0.684 CB 1.218 22 residues pruned to eliminate duplicates Z: 7 9.403 1.901 0.700 0.367 0.833 0.500 CB 1.644 Z: 17 23.957 2.091 0.546 0.867 0.938 0.688 CB 1.445 17 residues pruned to eliminate duplicates Z: 11 9.104 2.006 0.410 0.413 0.700 0.400 CB 1.592 10 residues pruned to eliminate duplicates Z: 11 7.381 1.683 0.283 0.433 0.900 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 30 21.774 2.077 0.677 0.579 0.862 0.724 CB 1.248 32 residues pruned to eliminate duplicates Z: 7 7.879 1.716 0.932 0.361 0.833 0.500 CB 1.352 Z: 19 31.206 1.956 0.914 0.933 1.000 0.833 CB 1.371 19 residues pruned to eliminate duplicates Z: 7 5.832 1.846 0.422 0.516 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 18 30.962 2.063 0.763 0.881 1.000 0.588 CB 1.495 18 residues pruned to eliminate duplicates Z: 27 18.167 1.862 0.546 0.601 0.846 0.692 CB 1.329 25 residues pruned to eliminate duplicates Z: 14 11.742 1.952 0.452 0.893 1.000 0.923 CB 0.824 14 residues pruned to eliminate duplicates Z: 39 20.044 1.993 0.504 0.463 0.895 0.500 CB 1.258 39 residues pruned to eliminate duplicates Z: 30 11.796 1.902 0.266 0.457 0.828 0.621 CB 1.148 30 residues pruned to eliminate duplicates Z: 11 12.219 1.841 0.475 0.525 0.900 0.600 O 1.542 17 residues pruned to eliminate duplicates Z: 15 20.717 1.948 1.089 0.933 1.000 0.786 CB 0.950 16 residues pruned to eliminate duplicates Z: 31 17.584 2.026 0.588 0.511 0.900 0.633 CB 1.096 31 residues pruned to eliminate duplicates Z: 13 9.728 1.883 0.579 0.434 0.833 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 10 14.718 1.856 0.752 0.771 0.889 0.778 N 1.335 10 residues pruned to eliminate duplicates Z: 7 3.358 1.480 0.662 0.301 0.667 0.500 CB 1.043 Z: 21 13.173 1.947 0.407 0.505 0.850 0.450 CB 1.259 21 residues pruned to eliminate duplicates Z: 7 7.230 1.606 0.859 0.642 0.667 0.500 CB 1.298 Z: 14 14.863 1.821 0.623 0.668 0.846 0.615 CB 1.410 Z: 21 15.341 1.752 0.572 0.613 0.900 0.750 CB 1.243 14 residues pruned to eliminate duplicates Z: 11 4.617 1.769 0.465 0.770 0.900 0.700 CB 0.493 Z: 7 8.470 2.011 0.612 0.588 0.667 0.667 CB 1.471 7 residues pruned to eliminate duplicates Z: 29 14.658 2.034 0.504 0.499 0.821 0.500 CB 1.103 29 residues pruned to eliminate duplicates Z: 7 11.097 1.894 0.546 0.696 1.000 0.667 CB 1.293 Z: 33 16.159 1.892 0.603 0.469 0.875 0.562 CB 1.110 46 residues pruned to eliminate duplicates Z: 14 11.734 1.828 0.383 0.477 0.923 0.385 CB 1.428 14 residues pruned to eliminate duplicates Z: 8 9.630 1.847 0.988 0.876 1.000 0.857 CB 0.720 8 residues pruned to eliminate duplicates Z: 24 13.046 1.781 0.578 0.507 0.826 0.696 CB 1.164 14 residues pruned to eliminate duplicates Z: 16 7.327 1.594 0.413 0.289 0.933 0.267 N 1.141 16 residues pruned to eliminate duplicates Z: 37 20.629 1.829 0.593 0.494 0.889 0.639 CB 1.336 28 residues pruned to eliminate duplicates Z: 9 5.662 1.802 0.485 0.282 0.750 0.375 CB 1.275 10 residues pruned to eliminate duplicates Z: 16 12.719 1.842 0.532 0.587 0.800 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 29 16.588 2.041 0.437 0.577 0.929 0.750 CB 1.068 29 residues pruned to eliminate duplicates Z: 40 24.785 2.014 0.420 0.611 0.974 0.744 CB 1.283 40 residues pruned to eliminate duplicates Z: 26 9.081 1.758 0.441 0.319 0.800 0.520 CB 1.095 26 residues pruned to eliminate duplicates Z: 18 8.675 1.834 0.541 0.474 0.765 0.529 CB 1.000 Z: 11 7.009 1.739 0.402 0.493 1.000 0.600 CB 0.915 11 residues pruned to eliminate duplicates Z: 19 28.907 2.006 0.695 0.915 1.000 0.722 CB 1.417 19 residues pruned to eliminate duplicates Z: 18 33.367 2.087 0.929 0.883 1.000 0.706 CB 1.454 18 residues pruned to eliminate duplicates Z: 17 9.279 1.797 0.444 0.412 0.875 0.375 CB 1.121 17 residues pruned to eliminate duplicates Z: 18 9.297 1.564 0.740 0.435 0.941 0.588 CB 0.942 17 residues pruned to eliminate duplicates Z: 13 10.750 1.742 0.543 0.616 0.833 0.500 CB 1.242 Z: 16 13.241 2.007 0.570 0.513 0.933 0.533 CB 1.148 16 residues pruned to eliminate duplicates Z: 15 21.430 1.930 0.643 0.902 0.929 0.857 CB 1.387 15 residues pruned to eliminate duplicates Z: 34 23.370 1.929 0.766 0.646 0.818 0.667 CB 1.274 33 residues pruned to eliminate duplicates Z: 20 24.658 1.986 0.874 0.844 0.947 0.737 CB 1.194 18 residues pruned to eliminate duplicates Z: 13 9.855 1.849 0.682 0.472 0.750 0.667 CB 1.255 14 residues pruned to eliminate duplicates Z: 15 13.126 1.859 0.594 0.691 0.929 0.786 CB 1.070 15 residues pruned to eliminate duplicates Z: 10 5.372 1.686 0.013 0.715 0.889 0.778 CB 0.971 Z: 6 2.986 1.715 0.199 0.423 0.800 0.600 CB 0.880 Z: 20 21.392 2.016 0.764 0.927 1.000 0.895 CB 0.967 20 residues pruned to eliminate duplicates Z: 31 21.746 2.049 0.633 0.631 0.967 0.667 CB 1.085 29 residues pruned to eliminate duplicates Z: 11 4.087 1.633 0.400 0.282 0.700 0.300 CB 1.033 11 residues pruned to eliminate duplicates Z: 11 9.076 1.750 0.474 0.464 0.900 0.500 CB 1.283 14 residues pruned to eliminate duplicates Z: 10 10.994 1.963 0.544 0.549 0.889 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 15 13.982 1.897 0.796 0.540 0.857 0.571 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 2.739 1.636 0.167 0.377 0.500 0.250 O 1.157 7 1.778 1.831 0.251 0.083 0.500 0.167 CB 1.087 ? Z: 26 13.690 1.874 0.524 0.475 0.840 0.560 CB 1.171 26 residues pruned to eliminate duplicates Z: 20 9.240 1.624 0.478 0.387 0.895 0.368 CB 1.112 16 residues pruned to eliminate duplicates Z: 7 4.731 1.673 0.372 0.615 0.833 0.500 CB 0.906 Z: 15 9.330 2.000 0.400 0.442 0.857 0.643 CB 1.103 15 residues pruned to eliminate duplicates Z: 11 6.479 1.775 0.436 0.285 0.700 0.400 O 1.463 Z: 11 9.866 1.770 0.797 0.607 0.900 0.700 CB 0.984 17 residues pruned to eliminate duplicates Z: 7 3.369 1.796 0.254 0.828 1.000 0.833 CB 0.460 Z: 10 11.333 1.921 0.706 0.890 1.000 0.889 CB 0.829 9 residues pruned to eliminate duplicates Z: 30 23.872 2.105 0.671 0.599 0.931 0.793 CB 1.232 30 residues pruned to eliminate duplicates Z: 24 9.373 1.837 0.206 0.407 0.826 0.478 CB 1.177 24 residues pruned to eliminate duplicates Z: 13 17.668 1.890 0.934 0.798 0.750 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 12 8.248 1.632 0.853 0.268 0.818 0.455 CB 1.309 Z: 18 13.457 1.754 0.654 0.635 0.765 0.706 CB 1.296 18 residues pruned to eliminate duplicates Z: 17 5.318 1.644 0.781 0.204 0.500 0.250 CB 1.290 Z: 8 5.085 1.558 0.193 0.340 1.000 0.429 CB 1.232 Z: 19 20.221 2.056 0.462 0.914 0.944 0.833 CB 1.187 19 residues pruned to eliminate duplicates Z: 8 15.535 2.030 0.863 0.521 1.000 0.571 CB 1.520 Z: 18 7.492 1.770 0.492 0.407 0.706 0.412 CB 1.074 18 residues pruned to eliminate duplicates Z: 9 5.727 1.555 0.674 0.306 0.875 0.500 CB 1.103 Z: 18 24.768 1.991 0.516 0.876 1.000 0.412 CB 1.446 18 residues pruned to eliminate duplicates Z: 9 7.341 1.787 0.712 0.815 0.500 0.500 N 1.291 9 residues pruned to eliminate duplicates Z: 16 22.133 1.895 0.715 0.880 0.933 0.800 CB 1.365 16 residues pruned to eliminate duplicates 6 1.966 1.748 0.740 0.837 0.800 0.800 CB 0.270 ? Z: 17 11.768 1.936 0.506 0.469 0.812 0.562 CB 1.281 14 residues pruned to eliminate duplicates Z: 7 6.913 1.513 0.967 0.834 0.833 0.667 CB 0.853 7 residues pruned to eliminate duplicates 8 1.560 1.626 0.309 0.209 0.571 0.286 CB 0.683 ? Z: 12 4.986 1.788 0.194 0.253 0.818 0.364 CB 1.142 12 residues pruned to eliminate duplicates Z: 18 20.847 2.021 0.304 0.890 1.000 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 19 23.987 1.970 1.055 0.929 1.000 0.611 CB 0.977 19 residues pruned to eliminate duplicates Z: 7 3.201 1.539 0.511 0.338 0.833 0.333 CB 0.804 Z: 6 5.787 1.753 0.233 0.660 0.800 0.800 N 1.290 6 residues pruned to eliminate duplicates Z: 7 2.820 1.622 0.768 0.368 0.500 0.333 N 0.925 Z: 25 10.519 1.808 0.427 0.494 0.750 0.500 CB 1.116 25 residues pruned to eliminate duplicates Z: 6 7.319 1.673 0.501 0.666 1.000 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 14 9.409 1.850 0.306 0.474 0.923 0.615 CB 1.202 10 residues pruned to eliminate duplicates Z: 32 17.214 2.001 0.573 0.443 0.871 0.613 CB 1.196 32 residues pruned to eliminate duplicates Z: 9 9.098 1.725 0.377 0.708 0.875 0.875 CB 1.282 Z: 8 7.329 1.906 0.025 0.608 0.857 0.857 O 1.493 8 residues pruned to eliminate duplicates Z: 26 14.707 1.778 0.655 0.613 0.880 0.760 CB 1.020 17 residues pruned to eliminate duplicates Z: 6 3.314 1.699 0.185 0.422 0.800 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 16 10.992 1.886 0.467 0.765 0.867 0.867 CB 0.935 16 residues pruned to eliminate duplicates Z: 13 5.526 1.794 0.507 0.272 0.583 0.417 CB 1.310 Z: 35 20.337 1.965 0.811 0.518 0.853 0.706 CB 1.129 35 residues pruned to eliminate duplicates Z: 12 9.583 1.804 0.458 0.703 0.909 0.818 CB 1.004 12 residues pruned to eliminate duplicates Z: 8 4.540 1.601 0.588 0.398 0.714 0.429 CB 1.051 8 residues pruned to eliminate duplicates Z: 16 8.450 1.812 0.568 0.297 0.733 0.400 CB 1.314 16 residues pruned to eliminate duplicates Z: 13 7.331 1.811 0.554 0.324 0.833 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 9 3.516 1.709 0.033 0.558 0.750 0.750 CB 0.887 9 residues pruned to eliminate duplicates Z: 38 22.515 2.019 0.606 0.515 0.892 0.514 CB 1.262 38 residues pruned to eliminate duplicates Z: 10 7.974 1.772 0.333 0.484 0.889 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 24 9.928 1.836 0.298 0.389 0.870 0.391 CB 1.123 24 residues pruned to eliminate duplicates Z: 9 5.009 1.717 0.592 0.628 0.625 0.375 CB 0.919 Z: 7 3.368 1.938 0.005 0.443 0.833 0.333 CB 0.899 Z: 8 5.155 1.608 0.294 0.463 0.714 0.571 CB 1.361 Z: 20 19.693 1.952 0.388 0.925 1.000 0.947 CB 1.171 20 residues pruned to eliminate duplicates Z: 17 14.125 1.730 0.596 0.628 0.812 0.750 CB 1.396 17 residues pruned to eliminate duplicates Z: 20 10.651 1.839 0.649 0.411 0.737 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 27 15.651 1.826 0.557 0.505 0.846 0.731 CB 1.270 29 residues pruned to eliminate duplicates Z: 17 24.530 2.090 0.822 0.924 1.000 0.750 CB 1.131 18 residues pruned to eliminate duplicates Z: 15 12.443 1.747 0.516 0.498 1.000 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 10 6.902 1.590 0.417 0.524 0.778 0.333 CB 1.281 Z: 13 12.793 1.907 0.593 0.475 0.917 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 7 5.359 1.786 0.493 0.407 0.667 0.667 CB 1.357 Z: 7 4.733 1.626 0.369 0.333 0.833 0.500 O 1.251 Z: 6 4.366 1.775 0.371 0.320 0.800 0.400 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 2.797 1.724 0.198 0.290 0.800 0.400 CB 0.958 Z: 7 3.342 1.671 0.061 0.676 0.833 0.833 CB 0.785 Z: 10 4.615 1.530 0.243 0.381 0.778 0.444 CB 1.180 8 residues pruned to eliminate duplicates Z: 20 12.231 1.844 0.383 0.561 0.895 0.684 CB 1.160 20 residues pruned to eliminate duplicates Z: 10 4.766 1.804 0.475 0.235 0.667 0.333 CB 1.218 10 residues pruned to eliminate duplicates Z: 7 3.622 1.660 0.332 0.588 0.833 0.667 CB 0.738 5 residues pruned to eliminate duplicates Z: 19 9.286 1.777 0.274 0.483 0.833 0.556 CB 1.180 19 residues pruned to eliminate duplicates Z: 6 4.484 1.789 0.357 0.684 1.000 0.800 CB 0.698 Z: 11 6.233 1.795 0.684 0.304 0.600 0.400 CB 1.352 4 residues pruned to eliminate duplicates Z: 7 4.175 1.797 0.187 0.661 0.833 0.500 CB 0.826 7 residues pruned to eliminate duplicates Z: 11 6.906 1.759 0.424 0.458 0.800 0.700 CB 1.138 Z: 7 3.241 1.454 -0.056 0.522 0.833 0.333 CB 1.132 Z: 11 11.516 1.841 0.257 0.713 0.900 0.700 CB 1.442 11 residues pruned to eliminate duplicates Z: 34 20.673 1.958 0.634 0.580 0.879 0.818 CB 1.185 33 residues pruned to eliminate duplicates Z: 7 10.790 1.743 0.409 0.827 1.000 0.833 CB 1.352 Z: 15 22.392 1.866 0.901 0.805 0.929 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 10 5.762 1.717 0.272 0.300 0.778 0.444 O 1.413 9 residues pruned to eliminate duplicates Z: 9 4.521 1.777 0.370 0.294 0.750 0.375 CB 1.102 9 residues pruned to eliminate duplicates Z: 21 18.767 1.927 0.472 0.892 0.950 0.900 CB 1.119 24 residues pruned to eliminate duplicates Z: 32 22.280 1.813 0.856 0.713 0.806 0.484 CB 1.216 37 residues pruned to eliminate duplicates Z: 20 21.396 1.985 0.709 0.909 1.000 0.684 CB 1.027 20 residues pruned to eliminate duplicates Z: 9 3.781 1.652 0.522 0.239 0.500 0.250 O 1.438 Z: 18 8.166 1.817 0.511 0.326 0.765 0.471 CB 1.142 Z: 18 17.066 1.826 0.532 0.931 1.000 0.941 CB 1.034 18 residues pruned to eliminate duplicates Z: 7 7.961 1.927 0.759 0.833 1.000 0.833 CB 0.719 Z: 6 11.004 1.809 0.418 0.819 1.000 0.800 CB 1.454 Z: 6 3.329 1.586 0.141 0.474 0.800 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 3.657 1.950 0.576 0.369 0.600 0.200 CB 1.020 6 residues pruned to eliminate duplicates Z: 13 8.050 1.656 0.664 0.550 0.917 0.917 CB 0.876 10 residues pruned to eliminate duplicates Z: 13 6.767 1.601 0.434 0.387 0.833 0.333 CB 1.151 Z: 28 18.941 1.844 0.730 0.602 0.778 0.556 CB 1.332 28 residues pruned to eliminate duplicates Z: 7 4.078 1.627 0.539 0.673 0.667 0.333 CB 0.851 7 residues pruned to eliminate duplicates Z: 9 5.133 1.865 0.385 0.416 0.625 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 3.538 1.528 0.289 0.444 0.800 0.400 CB 1.063 Z: 17 4.762 1.592 0.352 0.258 0.625 0.312 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 11.048 1.979 0.518 0.413 0.875 0.625 CB 1.627 9 residues pruned to eliminate duplicates Z: 20 23.802 2.045 0.798 0.881 0.947 0.789 CB 1.135 20 residues pruned to eliminate duplicates Z: 17 16.604 2.036 0.714 0.622 0.875 0.812 CB 1.212 17 residues pruned to eliminate duplicates Z: 41 19.455 1.829 0.734 0.494 0.850 0.500 CB 1.148 30 residues pruned to eliminate duplicates Z: 11 5.157 1.580 0.477 0.400 0.800 0.500 CB 0.970 11 residues pruned to eliminate duplicates Z: 6 2.524 1.609 0.265 0.355 0.600 0.600 CB 1.082 Z: 19 13.736 1.998 0.470 0.481 0.778 0.389 CB 1.445 36 residues pruned to eliminate duplicates Z: 7 5.212 1.781 0.652 0.553 1.000 0.833 CB 0.687 2 residues pruned to eliminate duplicates Z: 10 4.843 1.695 0.802 0.354 0.444 0.222 O 1.393 Z: 11 3.975 1.581 0.960 0.350 0.700 0.500 CB 0.682 11 residues pruned to eliminate duplicates Z: 7 2.843 1.486 0.490 0.320 0.833 0.500 CB 0.767 Z: 20 7.851 1.809 0.327 0.348 0.737 0.579 CB 1.201 10 residues pruned to eliminate duplicates Z: 16 27.786 1.907 0.862 0.918 1.000 0.733 CB 1.425 16 residues pruned to eliminate duplicates Z: 14 6.606 1.783 0.272 0.581 0.769 0.615 CB 0.972 14 residues pruned to eliminate duplicates Z: 14 6.884 1.672 0.236 0.580 0.846 0.615 CB 1.010 9 residues pruned to eliminate duplicates Z: 16 24.176 2.051 0.895 0.815 0.800 0.400 N 1.527 16 residues pruned to eliminate duplicates Z: 14 12.709 1.832 0.382 0.745 0.923 0.692 CB 1.212 14 residues pruned to eliminate duplicates Z: 20 9.440 1.739 0.335 0.378 0.947 0.368 CB 1.121 20 residues pruned to eliminate duplicates Z: 28 6.638 1.475 0.736 0.347 0.593 0.407 CB 0.994 28 residues pruned to eliminate duplicates Z: 25 13.340 1.737 0.570 0.458 0.792 0.667 CB 1.317 25 residues pruned to eliminate duplicates Z: 7 4.265 1.535 0.370 0.325 1.000 0.500 N 1.004 Z: 14 8.505 1.758 0.537 0.564 0.846 0.538 CB 0.970 14 residues pruned to eliminate duplicates Z: 27 19.865 1.863 0.676 0.598 0.885 0.731 CB 1.284 26 residues pruned to eliminate duplicates Z: 13 10.862 1.793 0.811 0.456 0.833 0.500 CB 1.212 12 residues pruned to eliminate duplicates Z: 9 3.446 1.478 0.120 0.373 0.875 0.375 CB 0.964 Z: 10 4.771 1.630 0.145 0.620 0.778 0.444 CB 0.978 Z: 7 8.080 1.595 0.541 0.854 1.000 0.833 CB 0.991 Z: 20 20.272 1.863 1.012 0.860 0.947 0.737 CB 0.963 37 residues pruned to eliminate duplicates Z: 9 3.274 1.510 0.496 0.186 0.625 0.500 N 1.195 Z: 13 11.106 1.865 0.609 0.384 0.833 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 21 5.498 1.618 0.254 0.370 0.750 0.350 CB 0.929 Z: 19 5.537 1.800 0.251 0.315 0.778 0.389 CB 0.915 19 residues pruned to eliminate duplicates Z: 14 9.631 1.802 0.495 0.479 0.846 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 14 9.934 1.942 0.269 0.385 0.923 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 10 4.100 1.676 0.124 0.197 0.889 0.222 CB 1.171 Z: 9 7.809 1.567 0.634 0.679 1.000 1.000 CB 0.915 9 residues pruned to eliminate duplicates Z: 10 3.776 1.927 0.278 0.340 0.556 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 2.986 1.809 0.006 0.405 0.857 0.571 CB 0.799 8 residues pruned to eliminate duplicates Z: 6 2.629 1.670 0.356 0.403 0.800 0.400 CB 0.718 Z: 7 4.484 1.529 0.249 0.695 0.833 0.667 CB 0.962 Z: 14 10.184 1.713 0.782 0.531 0.923 0.769 CB 0.972 14 residues pruned to eliminate duplicates Z: 9 5.212 1.691 -0.084 0.682 1.000 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 25 12.121 1.782 0.270 0.410 0.958 0.500 CB 1.253 23 residues pruned to eliminate duplicates Z: 18 9.591 1.756 0.519 0.563 0.824 0.647 CB 0.997 19 residues pruned to eliminate duplicates Z: 14 7.179 1.676 0.262 0.430 0.846 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 6 2.784 1.336 0.673 0.384 0.600 0.600 N 1.050 Z: 6 2.590 1.325 0.603 0.520 0.600 0.600 O 0.892 Z: 10 7.977 1.891 0.188 0.437 0.889 0.556 CB 1.421 8 residues pruned to eliminate duplicates Z: 24 7.367 1.855 0.244 0.273 0.783 0.435 CB 1.100 24 residues pruned to eliminate duplicates Z: 10 9.370 1.626 0.771 0.617 0.889 0.778 CB 1.093 10 residues pruned to eliminate duplicates Z: 18 6.854 1.665 0.571 0.314 0.647 0.353 CB 1.207 Z: 10 3.276 1.483 0.447 0.266 0.667 0.222 N 0.996 Z: 12 10.379 1.968 0.470 0.352 0.818 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 10 10.775 1.697 0.444 0.572 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates Z: 8 5.986 1.540 0.488 0.429 0.857 0.571 N 1.239 Z: 8 3.895 1.643 0.532 0.301 0.714 0.714 CB 1.023 9 residues pruned to eliminate duplicates Z: 10 3.143 1.663 0.754 0.150 0.444 0.333 O 1.244 Z: 7 2.432 1.760 0.627 0.083 0.667 0.167 N 0.892 Z: 9 7.443 1.693 0.889 0.613 0.750 0.750 CB 0.986 12 residues pruned to eliminate duplicates Z: 19 14.394 1.769 0.825 0.854 0.889 0.500 CB 0.873 19 residues pruned to eliminate duplicates Z: 11 3.170 1.578 0.241 0.320 0.800 0.400 CB 0.781 11 residues pruned to eliminate duplicates Z: 31 15.681 1.769 0.755 0.457 0.833 0.667 CB 1.156 31 residues pruned to eliminate duplicates 7 1.791 1.324 0.481 0.386 0.667 0.500 CB 0.631 ? Z: 6 4.227 1.178 0.704 0.798 1.000 0.600 O 0.725 Z: 32 11.285 1.847 0.612 0.400 0.935 0.613 CB 0.808 32 residues pruned to eliminate duplicates Z: 8 5.952 1.684 0.283 0.714 0.857 0.714 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 5.147 1.653 0.229 0.607 1.000 0.778 CB 0.763 10 residues pruned to eliminate duplicates 9 1.843 1.710 0.379 0.127 0.500 0.250 CB 0.882 ? Z: 9 4.478 1.685 0.274 0.310 0.750 0.625 CB 1.215 Z: 16 13.725 1.883 0.660 0.506 1.000 0.667 CB 1.127 35 residues pruned to eliminate duplicates Z: 9 5.717 1.808 0.196 0.386 0.750 0.375 CB 1.407 9 residues pruned to eliminate duplicates Z: 8 9.936 1.936 0.438 0.708 1.000 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 9 6.418 1.778 0.271 0.522 0.750 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 12 2.238 1.463 0.453 0.218 0.455 0.364 N 0.972 Z: 11 11.969 1.777 0.770 0.652 0.900 0.900 N 1.161 11 residues pruned to eliminate duplicates Z: 8 6.860 1.834 0.385 0.618 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 7 11.774 1.825 0.513 0.709 1.000 0.833 CB 1.440 3 residues pruned to eliminate duplicates Z: 10 11.814 1.853 0.512 0.635 1.000 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 3.209 1.535 0.136 0.428 0.700 0.500 CB 0.896 11 residues pruned to eliminate duplicates Z: 14 12.992 1.671 0.974 0.866 0.846 0.462 CB 0.945 14 residues pruned to eliminate duplicates Z: 15 5.081 1.679 0.217 0.202 0.786 0.286 N 1.206 15 residues pruned to eliminate duplicates Z: 10 6.765 1.825 0.688 0.242 0.778 0.444 CB 1.268 10 residues pruned to eliminate duplicates 8 1.704 1.327 0.008 0.509 0.714 0.571 CB 0.668 ? Z: 7 3.146 1.179 0.320 0.748 0.833 0.500 N 0.794 Z: 6 3.789 1.401 0.713 0.410 0.600 0.600 N 1.294 Z: 6 2.768 1.341 0.735 0.368 0.600 0.200 CB 1.022 Z: 18 7.254 1.697 0.471 0.293 0.824 0.471 CB 1.079 7 residues pruned to eliminate duplicates Z: 9 3.884 1.427 0.275 0.440 0.750 0.375 CB 1.070 Z: 7 4.011 1.588 0.037 0.660 1.000 0.667 CB 0.857 Z: 8 4.016 1.600 0.252 0.511 1.000 0.571 CB 0.749 8 residues pruned to eliminate duplicates Z: 9 5.276 1.684 0.307 0.493 0.875 0.500 CB 0.974 Z: 15 9.335 1.803 0.677 0.458 0.857 0.571 CB 1.006 7 residues pruned to eliminate duplicates 7 1.575 1.450 0.111 0.565 0.333 0.333 O 1.125 ? Z: 6 3.893 1.745 0.051 0.756 1.000 0.800 CB 0.755 Z: 9 4.715 1.751 0.513 0.420 0.875 0.500 CB 0.782 9 residues pruned to eliminate duplicates 6 1.189 1.264 -0.013 0.299 0.600 0.400 CB 0.890 ? 6 1.771 1.235 0.346 0.421 0.600 0.400 CB 0.861 ? Z: 8 4.082 1.524 0.210 0.447 0.857 0.714 CB 1.031 8 residues pruned to eliminate duplicates Z: 17 10.351 1.802 0.397 0.436 0.938 0.625 CB 1.172 17 residues pruned to eliminate duplicates Z: 27 14.451 1.961 0.606 0.417 0.885 0.615 CB 1.110 27 residues pruned to eliminate duplicates Z: 8 2.934 1.526 0.309 0.259 0.571 0.143 N 1.279 Z: 20 9.339 1.789 0.371 0.376 0.895 0.421 CB 1.115 20 residues pruned to eliminate duplicates Z: 11 4.724 1.490 0.225 0.514 0.900 0.600 CB 0.897 7 residues pruned to eliminate duplicates Z: 7 4.663 1.669 0.551 0.452 0.667 0.667 CB 1.159 Z: 13 11.629 1.793 1.054 0.850 1.000 0.583 CB 0.675 13 residues pruned to eliminate duplicates Z: 14 9.884 1.974 0.245 0.571 0.923 0.692 CB 1.128 14 residues pruned to eliminate duplicates Z: 7 3.620 1.635 0.194 0.683 0.667 0.500 CB 0.960 Z: 10 6.980 1.587 0.332 0.556 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 2.466 1.354 0.398 0.657 0.667 0.500 CB 0.690 Z: 12 3.604 1.446 0.461 0.187 0.818 0.364 CB 0.915 Z: 7 2.109 1.287 0.064 0.441 0.833 0.667 CB 0.802 Z: 8 7.026 1.872 0.012 0.529 0.857 0.714 CB 1.589 8 residues pruned to eliminate duplicates Z: 11 8.069 1.637 0.834 0.366 0.700 0.400 CB 1.402 Z: 15 5.901 1.682 0.203 0.334 0.786 0.429 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 3.142 1.423 0.658 0.410 0.600 0.400 CA 1.092 6 1.881 1.186 0.318 0.384 0.600 0.400 CB 1.014 ? Z: 11 5.254 1.627 0.356 0.265 0.900 0.400 CB 1.094 Z: 11 5.166 2.045 0.014 0.502 0.800 0.600 CB 0.983 7 residues pruned to eliminate duplicates Z: 32 18.729 1.805 0.838 0.615 0.871 0.548 CB 1.044 32 residues pruned to eliminate duplicates Z: 18 4.593 1.803 0.134 0.260 0.706 0.471 CB 1.016 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 2.811 1.377 0.376 0.269 0.625 0.375 N 1.090 7 residues pruned to eliminate duplicates Z: 6 3.374 1.553 -0.080 0.522 1.000 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 19 12.226 1.897 0.640 0.471 0.833 0.556 CB 1.145 19 residues pruned to eliminate duplicates Z: 14 15.349 1.979 0.539 0.653 0.923 0.769 CB 1.314 14 residues pruned to eliminate duplicates Z: 16 15.716 1.912 0.671 0.669 0.933 0.800 CB 1.163 16 residues pruned to eliminate duplicates Z: 16 11.979 1.855 0.532 0.559 0.867 0.533 CB 1.185 16 residues pruned to eliminate duplicates Z: 13 13.542 1.978 0.690 0.543 0.833 0.417 CB 1.344 13 residues pruned to eliminate duplicates Z: 17 11.256 1.820 0.563 0.407 0.812 0.375 CB 1.342 17 residues pruned to eliminate duplicates Z: 15 11.923 1.942 0.657 0.497 0.786 0.571 CB 1.265 15 residues pruned to eliminate duplicates Z: 8 4.582 1.855 0.974 0.485 0.429 0.286 CB 1.120 8 residues pruned to eliminate duplicates Z: 15 10.663 1.894 0.520 0.508 0.786 0.500 CB 1.251 15 residues pruned to eliminate duplicates Z: 20 5.128 1.667 0.282 0.296 0.789 0.316 CB 0.876 20 residues pruned to eliminate duplicates Z: 6 3.460 1.794 0.237 0.132 1.000 0.600 CB 1.103 Z: 7 2.897 1.211 0.531 0.309 0.833 0.500 N 0.947 7 residues pruned to eliminate duplicates Z: 10 8.889 1.615 0.689 0.640 1.000 0.889 CB 0.953 10 residues pruned to eliminate duplicates Z: 9 6.761 1.642 0.558 0.546 0.875 0.625 CB 1.021 9 residues pruned to eliminate duplicates Z: 10 7.241 1.655 0.425 0.556 1.000 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 12 6.291 1.604 0.364 0.427 0.909 0.455 CB 1.029 12 residues pruned to eliminate duplicates Z: 10 7.935 1.558 0.574 0.559 0.889 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 7 3.694 1.727 0.614 0.444 0.667 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 22 17.357 1.979 0.376 0.840 0.905 0.810 CB 1.147 20 residues pruned to eliminate duplicates Z: 20 20.241 2.017 0.495 0.923 1.000 0.895 CB 1.082 20 residues pruned to eliminate duplicates Z: 20 15.940 2.000 0.335 0.825 0.947 0.789 CB 1.091 20 residues pruned to eliminate duplicates Z: 22 18.103 2.009 0.372 0.812 1.000 0.667 CB 1.092 22 residues pruned to eliminate duplicates Z: 19 18.254 2.067 0.379 0.874 1.000 0.778 CB 1.099 21 residues pruned to eliminate duplicates Z: 18 18.123 2.078 0.435 0.928 0.941 0.941 CB 1.097 18 residues pruned to eliminate duplicates Z: 21 16.589 1.979 0.511 0.829 0.950 0.800 CB 0.982 21 residues pruned to eliminate duplicates Z: 21 21.168 2.014 0.613 0.855 1.000 0.750 CB 1.075 21 residues pruned to eliminate duplicates Z: 20 18.726 2.032 0.303 0.912 1.000 0.789 CB 1.149 20 residues pruned to eliminate duplicates Z: 18 22.897 2.061 0.799 0.932 1.000 0.941 CB 1.046 18 residues pruned to eliminate duplicates Z: 21 20.976 2.009 0.664 0.817 0.950 0.600 CB 1.121 21 residues pruned to eliminate duplicates Z: 22 18.817 2.012 0.689 0.865 0.857 0.714 CB 1.032 22 residues pruned to eliminate duplicates Z: 19 16.310 1.983 0.826 0.827 0.833 0.722 CB 0.960 19 residues pruned to eliminate duplicates Z: 20 20.488 2.027 0.691 0.877 0.947 0.842 CB 1.051 20 residues pruned to eliminate duplicates Z: 23 20.976 1.968 0.720 0.800 1.000 0.682 CB 1.016 22 residues pruned to eliminate duplicates Z: 21 20.460 2.006 0.770 0.863 0.900 0.750 CB 1.051 21 residues pruned to eliminate duplicates Z: 26 17.064 1.896 0.717 0.708 0.800 0.480 CB 1.085 26 residues pruned to eliminate duplicates Z: 20 12.239 1.862 0.530 0.526 0.737 0.474 CB 1.303 20 residues pruned to eliminate duplicates Z: 20 25.485 2.014 0.707 0.888 0.947 0.842 CB 1.294 18 residues pruned to eliminate duplicates Z: 15 27.856 2.097 0.772 0.913 1.000 0.929 CB 1.418 15 residues pruned to eliminate duplicates Z: 18 20.877 1.995 0.678 0.726 0.882 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 14 14.564 1.927 0.554 0.666 0.923 0.692 CB 1.253 14 residues pruned to eliminate duplicates Z: 15 14.205 1.948 0.745 0.532 0.786 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 12.815 2.027 0.726 0.664 0.600 0.267 CB 1.355 16 residues pruned to eliminate duplicates Z: 16 15.505 1.842 0.820 0.571 0.933 0.400 CB 1.194 16 residues pruned to eliminate duplicates Z: 12 17.450 2.080 0.844 0.749 0.727 0.455 CB 1.511 12 residues pruned to eliminate duplicates Z: 17 20.944 2.031 0.646 0.682 0.938 0.438 CB 1.413 17 residues pruned to eliminate duplicates Z: 31 23.623 1.956 0.646 0.663 0.867 0.633 CB 1.330 26 residues pruned to eliminate duplicates Z: 22 25.478 2.008 0.770 0.829 0.905 0.381 CB 1.301 22 residues pruned to eliminate duplicates Z: 21 23.314 2.023 0.622 0.727 0.850 0.450 CB 1.523 21 residues pruned to eliminate duplicates Z: 19 25.267 2.095 0.781 0.757 0.833 0.500 CB 1.523 19 residues pruned to eliminate duplicates Z: 23 25.207 2.033 0.700 0.783 0.909 0.818 CB 1.333 23 residues pruned to eliminate duplicates Z: 23 25.416 2.024 0.634 0.739 0.909 0.682 CB 1.454 23 residues pruned to eliminate duplicates Z: 12 16.815 2.083 0.575 0.654 0.909 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 19 21.355 2.060 0.701 0.743 0.778 0.389 N 1.486 19 residues pruned to eliminate duplicates Z: 24 26.154 2.056 0.825 0.732 0.870 0.565 CB 1.357 24 residues pruned to eliminate duplicates Z: 21 29.612 2.076 0.793 0.814 0.950 0.750 CB 1.425 21 residues pruned to eliminate duplicates Z: 27 9.952 1.762 0.512 0.363 0.846 0.538 CB 1.003 27 residues pruned to eliminate duplicates Z: 16 12.887 1.900 0.589 0.555 0.867 0.733 CB 1.205 16 residues pruned to eliminate duplicates Z: 19 12.984 1.811 0.481 0.518 0.889 0.556 CB 1.261 19 residues pruned to eliminate duplicates Z: 14 12.484 1.875 0.651 0.541 0.923 0.538 CB 1.164 14 residues pruned to eliminate duplicates Z: 23 9.768 1.788 0.729 0.464 0.682 0.545 CB 1.025 23 residues pruned to eliminate duplicates Z: 16 11.084 1.937 0.732 0.510 0.867 0.600 CB 0.974 16 residues pruned to eliminate duplicates Z: 15 13.926 1.909 0.558 0.539 0.929 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 15 12.434 1.891 0.593 0.583 0.857 0.643 CB 1.188 15 residues pruned to eliminate duplicates Z: 14 12.603 1.959 0.645 0.507 0.846 0.769 CB 1.273 21 residues pruned to eliminate duplicates Z: 14 19.243 2.023 0.692 0.624 1.000 0.692 CB 1.387 13 residues pruned to eliminate duplicates Z: 6 5.144 1.476 0.406 0.575 1.000 0.800 CB 1.031 4 residues pruned to eliminate duplicates Z: 7 2.598 1.571 0.178 0.357 0.667 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 9 5.451 1.789 0.250 0.473 0.750 0.750 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 5.939 1.797 0.130 0.603 0.750 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 10 7.403 1.797 0.596 0.480 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 10 5.831 1.839 0.339 0.498 0.778 0.778 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 5.782 1.984 0.426 0.460 0.600 0.600 O 1.586 7 residues pruned to eliminate duplicates Z: 6 6.112 1.558 0.330 0.663 1.000 0.400 CB 1.134 3 residues pruned to eliminate duplicates Z: 6 3.555 1.614 0.277 0.418 0.800 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 19 6.851 1.753 0.618 0.324 0.722 0.333 CB 0.957 19 residues pruned to eliminate duplicates Z: 7 3.156 1.282 0.251 0.373 0.833 0.500 O 1.104 Z: 7 2.888 1.522 0.468 0.330 0.833 0.667 CB 0.763 Z: 6 6.794 1.617 0.492 0.614 1.000 0.400 N 1.131 7 residues pruned to eliminate duplicates Z: 7 7.809 1.487 0.878 0.498 1.000 0.833 O 1.144 Z: 6 3.043 1.572 0.687 0.215 1.000 0.400 N 0.718 6 residues pruned to eliminate duplicates Z: 19 11.492 1.929 0.532 0.382 0.889 0.722 CB 1.168 19 residues pruned to eliminate duplicates Z: 15 13.828 2.023 0.489 0.528 1.000 0.786 CB 1.194 15 residues pruned to eliminate duplicates Z: 35 17.980 1.947 0.641 0.487 0.824 0.559 CB 1.188 35 residues pruned to eliminate duplicates Z: 16 13.712 1.953 0.664 0.500 0.733 0.533 N 1.486 16 residues pruned to eliminate duplicates Z: 39 22.696 2.023 0.544 0.493 0.868 0.579 CB 1.367 39 residues pruned to eliminate duplicates Z: 18 13.964 1.924 0.613 0.479 0.765 0.529 CB 1.458 18 residues pruned to eliminate duplicates Z: 19 16.563 2.057 0.638 0.512 0.889 0.722 CB 1.288 19 residues pruned to eliminate duplicates Z: 39 24.820 2.042 0.522 0.549 0.895 0.763 CB 1.381 53 residues pruned to eliminate duplicates Z: 6 6.632 1.524 0.694 0.495 1.000 0.400 N 1.154 6 residues pruned to eliminate duplicates Z: 36 24.838 2.044 0.599 0.555 0.914 0.714 CB 1.332 37 residues pruned to eliminate duplicates Z: 6 6.663 1.641 1.213 0.291 0.800 0.600 N 1.297 6 residues pruned to eliminate duplicates Z: 35 23.464 1.980 0.818 0.554 0.882 0.735 CB 1.203 30 residues pruned to eliminate duplicates Z: 6 5.474 1.586 0.785 0.310 1.000 0.800 O 1.067 6 residues pruned to eliminate duplicates Z: 37 24.524 2.028 0.667 0.505 0.944 0.611 CB 1.275 42 residues pruned to eliminate duplicates Z: 7 2.468 1.357 0.917 0.197 0.500 0.000 O 1.112 Z: 8 6.894 1.708 0.863 0.406 0.714 0.286 N 1.265 8 residues pruned to eliminate duplicates Z: 20 8.438 1.898 0.353 0.274 0.842 0.368 CB 1.156 20 residues pruned to eliminate duplicates Z: 21 10.471 1.944 0.407 0.335 0.850 0.450 CB 1.207 21 residues pruned to eliminate duplicates Z: 17 9.996 1.925 0.478 0.383 0.875 0.500 CB 1.137 17 residues pruned to eliminate duplicates Z: 22 11.243 1.812 0.698 0.333 0.810 0.429 CB 1.183 31 residues pruned to eliminate duplicates Z: 15 14.632 1.874 0.766 0.457 0.929 0.500 CB 1.330 15 residues pruned to eliminate duplicates Z: 25 11.620 1.806 0.637 0.316 0.792 0.333 CB 1.242 25 residues pruned to eliminate duplicates Z: 14 14.771 1.954 0.860 0.516 0.846 0.615 CB 1.311 14 residues pruned to eliminate duplicates Z: 31 21.934 1.961 0.771 0.580 0.933 0.700 CB 1.144 31 residues pruned to eliminate duplicates Z: 18 11.870 1.961 0.622 0.452 0.882 0.529 CB 1.078 18 residues pruned to eliminate duplicates Z: 15 13.159 1.889 0.749 0.510 0.857 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 20 12.543 1.933 0.631 0.413 0.842 0.632 CB 1.187 20 residues pruned to eliminate duplicates Z: 42 22.066 1.879 0.787 0.569 0.902 0.683 CB 1.064 37 residues pruned to eliminate duplicates 6 1.041 1.203 0.349 0.236 0.400 0.200 O 0.974 ? Z: 7 4.825 1.437 0.691 0.332 0.833 0.500 O 1.170 7 residues pruned to eliminate duplicates Z: 18 17.327 1.933 1.015 0.651 0.882 0.706 CB 1.062 18 residues pruned to eliminate duplicates Z: 16 13.443 1.926 0.671 0.639 1.000 0.733 CB 0.946 16 residues pruned to eliminate duplicates Z: 34 21.274 1.965 0.784 0.557 0.909 0.697 CB 1.099 34 residues pruned to eliminate duplicates Z: 17 15.809 1.973 0.717 0.636 0.938 0.688 CB 1.096 17 residues pruned to eliminate duplicates Z: 37 19.488 1.945 0.675 0.567 0.917 0.694 CB 1.020 37 residues pruned to eliminate duplicates Z: 17 17.919 1.977 0.932 0.677 0.938 0.750 CB 1.063 17 residues pruned to eliminate duplicates Z: 35 21.192 1.938 0.850 0.565 0.912 0.706 CB 1.044 35 residues pruned to eliminate duplicates Z: 20 15.041 1.984 0.837 0.531 0.895 0.737 CB 1.026 20 residues pruned to eliminate duplicates Z: 37 16.417 1.952 0.673 0.451 0.833 0.556 CB 1.057 37 residues pruned to eliminate duplicates Z: 20 16.451 1.930 0.990 0.619 0.895 0.579 CB 0.982 20 residues pruned to eliminate duplicates Z: 30 20.111 1.946 0.747 0.573 0.862 0.621 CB 1.188 33 residues pruned to eliminate duplicates Z: 8 4.424 1.681 0.393 0.432 0.857 0.429 CB 0.894 8 residues pruned to eliminate duplicates Z: 49 21.090 1.959 0.635 0.451 0.875 0.562 CB 1.143 49 residues pruned to eliminate duplicates Z: 18 11.608 1.973 0.427 0.384 0.882 0.294 CB 1.283 18 residues pruned to eliminate duplicates Z: 15 12.484 1.888 0.436 0.487 0.857 0.357 CB 1.455 15 residues pruned to eliminate duplicates Z: 10 10.386 1.930 0.360 0.589 0.889 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 48 20.202 1.941 0.547 0.507 0.894 0.617 CB 1.091 48 residues pruned to eliminate duplicates Z: 12 7.387 1.909 0.329 0.390 0.818 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 11 8.750 1.899 0.410 0.447 0.900 0.300 CB 1.212 11 residues pruned to eliminate duplicates Z: 13 10.408 1.952 0.263 0.578 0.917 0.500 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 3.846 1.364 0.885 0.226 0.800 0.400 N 1.152 6 residues pruned to eliminate duplicates Z: 7 7.793 1.916 0.824 0.590 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 24 11.324 1.894 0.639 0.262 0.826 0.478 CB 1.208 37 residues pruned to eliminate duplicates Z: 6 3.340 1.060 1.120 0.562 0.800 0.400 CB 0.782 Z: 6 2.969 1.514 0.152 0.296 0.800 0.600 O 1.195 6 residues pruned to eliminate duplicates Z: 11 12.520 1.878 0.644 0.633 0.800 0.800 CB 1.415 11 residues pruned to eliminate duplicates Z: 17 14.053 1.977 0.504 0.435 0.875 0.562 CB 1.445 17 residues pruned to eliminate duplicates Z: 18 12.189 1.668 0.583 0.415 0.941 0.412 CB 1.300 18 residues pruned to eliminate duplicates Z: 6 3.895 1.662 0.695 0.401 0.800 0.400 CB 0.858 Z: 8 8.493 1.593 0.879 0.698 0.857 0.286 CB 1.044 Z: 10 6.587 1.554 0.936 0.513 0.778 0.444 CB 0.926 8 residues pruned to eliminate duplicates Z: 6 13.485 1.770 0.911 0.874 1.000 0.800 CB 1.298 10 residues pruned to eliminate duplicates Z: 7 6.479 1.593 0.721 0.761 0.833 0.333 CB 0.918 7 residues pruned to eliminate duplicates Z: 17 11.915 1.889 0.644 0.405 0.812 0.562 CB 1.305 11 residues pruned to eliminate duplicates Z: 6 6.689 1.973 0.763 0.454 0.600 0.200 CB 1.503 5 residues pruned to eliminate duplicates Z: 11 13.104 1.737 0.726 0.541 0.900 0.500 O 1.475 8 residues pruned to eliminate duplicates Z: 9 7.133 1.749 0.754 0.536 0.750 0.250 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 5.180 1.658 0.853 0.361 0.833 0.500 CB 0.959 4 residues pruned to eliminate duplicates Z: 8 5.472 1.773 0.735 0.620 0.857 0.571 CB 0.700 8 residues pruned to eliminate duplicates Z: 12 8.602 1.839 0.444 0.721 0.909 0.636 CB 0.880 12 residues pruned to eliminate duplicates Z: 20 13.488 1.820 0.844 0.658 0.895 0.789 CB 0.890 19 residues pruned to eliminate duplicates Z: 18 16.102 1.764 0.600 0.880 1.000 0.824 CB 1.003 18 residues pruned to eliminate duplicates Z: 11 9.706 1.637 0.785 0.665 0.900 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 12 8.238 1.812 0.662 0.618 0.818 0.636 CB 0.901 12 residues pruned to eliminate duplicates Z: 31 15.590 1.844 0.589 0.459 0.800 0.467 CB 1.266 31 residues pruned to eliminate duplicates Z: 17 15.931 1.841 0.695 0.850 1.000 0.875 CB 0.945 17 residues pruned to eliminate duplicates Z: 13 11.712 1.845 0.912 0.762 0.917 0.750 CB 0.828 13 residues pruned to eliminate duplicates Z: 16 15.261 1.849 0.717 0.823 0.867 0.733 CB 1.083 16 residues pruned to eliminate duplicates Z: 15 16.012 1.854 0.846 0.848 0.857 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 20 12.037 1.734 0.703 0.736 0.789 0.632 CB 0.958 20 residues pruned to eliminate duplicates Z: 15 10.407 1.668 0.692 0.621 0.786 0.571 CB 1.119 15 residues pruned to eliminate duplicates Z: 15 15.416 1.838 0.914 0.848 0.857 0.714 CB 1.013 15 residues pruned to eliminate duplicates Z: 19 20.623 1.808 0.757 0.875 1.000 0.778 CB 1.113 19 residues pruned to eliminate duplicates Z: 19 23.761 1.819 1.009 0.901 1.000 0.778 CB 1.094 19 residues pruned to eliminate duplicates Z: 19 18.897 1.777 0.945 0.870 0.944 0.667 CB 0.996 19 residues pruned to eliminate duplicates Z: 15 25.399 1.977 0.737 0.892 1.000 0.857 CB 1.420 15 residues pruned to eliminate duplicates Z: 22 17.116 1.808 0.725 0.514 0.857 0.571 CB 1.378 22 residues pruned to eliminate duplicates Z: 10 10.622 1.927 0.859 0.609 0.778 0.333 CB 1.145 10 residues pruned to eliminate duplicates Z: 15 25.278 1.974 0.923 0.888 0.929 0.786 CB 1.380 15 residues pruned to eliminate duplicates Z: 15 26.172 2.010 0.827 0.870 0.929 0.857 CB 1.498 15 residues pruned to eliminate duplicates Z: 15 25.262 1.950 0.788 0.895 1.000 0.786 CB 1.387 15 residues pruned to eliminate duplicates Z: 15 25.320 1.985 0.865 0.881 0.929 0.786 CB 1.426 15 residues pruned to eliminate duplicates Z: 15 25.817 1.956 0.934 0.905 0.929 0.929 CB 1.398 15 residues pruned to eliminate duplicates Z: 17 23.771 1.948 0.742 0.864 0.875 0.875 CB 1.467 17 residues pruned to eliminate duplicates Z: 16 20.161 1.946 0.697 0.873 0.867 0.800 CB 1.324 16 residues pruned to eliminate duplicates Z: 15 29.344 1.995 0.972 0.862 1.000 0.929 CB 1.464 15 residues pruned to eliminate duplicates Z: 29 22.443 1.890 0.640 0.584 0.929 0.500 CB 1.360 29 residues pruned to eliminate duplicates Z: 32 23.085 1.866 0.614 0.608 0.903 0.677 CB 1.375 32 residues pruned to eliminate duplicates Z: 26 27.871 1.907 0.794 0.670 0.960 0.560 CB 1.450 45 residues pruned to eliminate duplicates Z: 16 32.438 1.956 1.035 0.895 1.000 0.800 CB 1.508 16 residues pruned to eliminate duplicates Z: 24 14.171 1.757 0.442 0.447 0.957 0.478 CB 1.288 24 residues pruned to eliminate duplicates Z: 25 22.457 1.881 0.772 0.591 0.958 0.458 CB 1.316 25 residues pruned to eliminate duplicates Z: 22 8.090 1.792 0.396 0.320 0.810 0.429 CB 1.063 18 residues pruned to eliminate duplicates Z: 6 4.202 1.418 0.419 0.319 1.000 0.600 CA 1.141 7 residues pruned to eliminate duplicates Z: 6 4.988 1.624 0.264 0.283 1.000 0.400 CA 1.388 6 residues pruned to eliminate duplicates Z: 13 14.098 2.002 0.621 0.466 0.833 0.500 CB 1.558 31 residues pruned to eliminate duplicates Z: 12 15.665 2.019 0.538 0.538 0.909 0.545 CB 1.611 12 residues pruned to eliminate duplicates Z: 12 10.356 1.957 0.572 0.321 0.818 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 10 11.873 2.116 0.522 0.424 0.778 0.556 CB 1.711 10 residues pruned to eliminate duplicates Z: 12 10.953 1.998 0.524 0.383 0.818 0.455 CB 1.502 12 residues pruned to eliminate duplicates Z: 17 12.548 1.855 0.666 0.425 0.812 0.500 CB 1.350 17 residues pruned to eliminate duplicates Z: 14 13.720 1.956 0.629 0.386 0.846 0.462 CB 1.593 14 residues pruned to eliminate duplicates Z: 18 14.687 1.885 0.594 0.429 0.882 0.588 CB 1.447 18 residues pruned to eliminate duplicates Z: 15 8.215 1.778 0.758 0.420 0.714 0.500 CB 1.070 15 residues pruned to eliminate duplicates Z: 28 15.026 1.831 0.623 0.470 0.741 0.630 CB 1.354 28 residues pruned to eliminate duplicates Z: 17 13.354 1.814 0.702 0.481 0.812 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 25 14.856 1.812 0.636 0.489 0.792 0.625 CB 1.307 25 residues pruned to eliminate duplicates Z: 6 4.640 1.737 0.016 0.549 0.800 0.800 N 1.400 6 residues pruned to eliminate duplicates Z: 13 8.002 1.757 0.459 0.526 0.750 0.500 CB 1.171 14 residues pruned to eliminate duplicates Z: 8 4.252 1.254 0.573 0.514 0.857 0.429 CB 0.937 8 residues pruned to eliminate duplicates Z: 14 10.318 1.699 0.855 0.608 0.846 0.538 CB 0.968 13 residues pruned to eliminate duplicates Z: 6 2.561 1.090 1.051 0.420 0.800 0.200 N 0.696 Z: 10 13.235 1.760 0.910 0.612 0.889 0.667 N 1.328 10 residues pruned to eliminate duplicates Z: 11 12.344 1.692 0.597 0.589 1.000 0.600 N 1.326 11 residues pruned to eliminate duplicates Z: 19 9.200 1.608 0.669 0.363 0.833 0.556 CB 1.123 19 residues pruned to eliminate duplicates Z: 15 12.159 1.787 0.433 0.523 0.857 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 18 10.699 1.730 0.486 0.476 0.765 0.588 CB 1.353 18 residues pruned to eliminate duplicates Z: 17 14.388 1.752 0.659 0.523 0.875 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 14 9.233 1.723 0.374 0.510 0.846 0.615 N 1.265 14 residues pruned to eliminate duplicates Z: 15 14.789 1.752 0.707 0.519 0.929 0.571 N 1.397 15 residues pruned to eliminate duplicates Z: 19 8.913 1.786 0.279 0.450 0.722 0.500 CB 1.341 19 residues pruned to eliminate duplicates Z: 11 11.912 1.853 0.530 0.618 0.800 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 13 9.661 1.761 0.276 0.568 1.000 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 9.638 1.783 0.460 0.569 0.818 0.636 CB 1.276 12 residues pruned to eliminate duplicates Z: 18 15.349 1.774 0.599 0.592 0.882 0.706 CB 1.361 18 residues pruned to eliminate duplicates Z: 17 11.080 1.785 0.624 0.463 0.750 0.500 CB 1.323 17 residues pruned to eliminate duplicates Z: 10 11.448 1.836 0.518 0.627 1.000 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 18 12.882 1.777 0.854 0.463 0.882 0.647 CB 1.116 18 residues pruned to eliminate duplicates Z: 29 14.594 1.762 0.577 0.470 0.857 0.500 CB 1.194 57 residues pruned to eliminate duplicates Z: 7 3.630 1.496 0.587 0.367 0.667 0.333 CB 1.079 Z: 6 4.447 1.555 0.422 0.426 1.000 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 18 10.247 1.858 0.470 0.453 0.824 0.353 CB 1.160 24 residues pruned to eliminate duplicates Z: 6 2.117 1.091 0.463 0.429 1.000 0.600 N 0.639 6 residues pruned to eliminate duplicates Z: 20 10.083 1.774 0.550 0.383 0.895 0.474 CB 1.065 20 residues pruned to eliminate duplicates Z: 25 10.110 1.815 0.561 0.362 0.750 0.333 CB 1.126 25 residues pruned to eliminate duplicates Z: 7 4.057 1.369 0.449 0.383 1.000 0.333 N 0.945 7 residues pruned to eliminate duplicates Z: 15 9.768 1.821 0.644 0.552 0.786 0.786 CB 1.054 15 residues pruned to eliminate duplicates Z: 17 8.481 1.755 0.502 0.522 0.875 0.375 CB 0.900 16 residues pruned to eliminate duplicates Z: 16 19.639 1.955 0.802 0.885 1.000 0.600 CB 1.039 17 residues pruned to eliminate duplicates Z: 18 15.411 1.843 0.787 0.907 1.000 0.824 CB 0.807 18 residues pruned to eliminate duplicates Z: 30 12.902 1.795 0.853 0.512 0.862 0.517 CB 0.825 27 residues pruned to eliminate duplicates Z: 16 16.410 1.925 0.748 0.907 1.000 0.867 CB 0.895 16 residues pruned to eliminate duplicates Z: 19 17.580 1.876 0.935 0.891 0.889 0.667 CB 0.924 19 residues pruned to eliminate duplicates Z: 21 19.463 1.808 0.938 0.765 1.000 0.450 CB 0.982 21 residues pruned to eliminate duplicates Z: 17 17.041 1.879 0.985 0.847 1.000 0.625 CB 0.848 17 residues pruned to eliminate duplicates Z: 24 11.905 1.804 0.791 0.514 0.826 0.348 CB 0.917 24 residues pruned to eliminate duplicates Z: 19 18.639 1.886 1.110 0.843 0.889 0.556 CB 0.925 19 residues pruned to eliminate duplicates Z: 16 15.681 1.819 1.149 0.858 0.933 0.400 CB 0.817 16 residues pruned to eliminate duplicates Z: 16 15.893 1.875 1.244 0.911 0.867 0.400 CB 0.798 16 residues pruned to eliminate duplicates Z: 15 14.484 1.788 1.033 0.658 0.929 0.500 CB 0.991 15 residues pruned to eliminate duplicates Z: 27 19.691 1.842 0.820 0.704 0.923 0.500 CB 1.036 27 residues pruned to eliminate duplicates Z: 6 5.626 1.631 0.691 0.632 0.800 0.600 CB 1.007 Z: 17 20.685 1.862 1.211 0.884 1.000 0.750 CB 0.907 23 residues pruned to eliminate duplicates Z: 8 2.851 1.289 0.666 0.553 0.857 0.714 CB 0.556 Z: 6 7.037 1.410 1.314 0.418 1.000 0.600 N 1.050 6 residues pruned to eliminate duplicates Z: 12 14.886 1.859 0.745 0.662 0.909 0.727 N 1.309 12 residues pruned to eliminate duplicates Z: 10 14.395 1.889 0.534 0.785 1.000 1.000 N 1.288 10 residues pruned to eliminate duplicates Z: 17 10.497 1.682 0.749 0.427 0.938 0.562 CB 1.027 17 residues pruned to eliminate duplicates Z: 30 14.859 1.793 0.708 0.450 0.759 0.586 CB 1.251 30 residues pruned to eliminate duplicates Z: 27 20.121 1.852 0.650 0.620 0.885 0.731 CB 1.304 27 residues pruned to eliminate duplicates Z: 16 9.989 1.698 0.661 0.456 0.867 0.533 CB 1.103 16 residues pruned to eliminate duplicates Z: 30 15.417 1.781 0.552 0.533 0.862 0.621 CB 1.163 30 residues pruned to eliminate duplicates Z: 16 10.339 1.831 0.322 0.585 0.867 0.533 CB 1.173 16 residues pruned to eliminate duplicates Z: 28 17.912 1.842 0.635 0.574 0.926 0.741 CB 1.151 28 residues pruned to eliminate duplicates Z: 28 21.551 1.857 0.688 0.587 0.963 0.704 CB 1.264 30 residues pruned to eliminate duplicates Z: 6 2.955 1.675 0.777 0.357 0.600 0.400 CB 0.864 6 residues pruned to eliminate duplicates Z: 26 18.974 1.881 0.612 0.532 0.920 0.640 CB 1.319 26 residues pruned to eliminate duplicates Z: 27 19.016 1.844 0.768 0.540 0.846 0.692 CB 1.300 27 residues pruned to eliminate duplicates Z: 29 16.318 1.834 0.649 0.501 0.821 0.643 CB 1.241 29 residues pruned to eliminate duplicates Z: 26 18.774 1.851 0.792 0.558 0.880 0.760 CB 1.216 26 residues pruned to eliminate duplicates Z: 26 16.643 1.867 0.556 0.551 0.800 0.600 CB 1.363 26 residues pruned to eliminate duplicates Z: 28 16.759 1.850 0.710 0.501 0.778 0.630 CB 1.311 29 residues pruned to eliminate duplicates Z: 9 3.544 1.286 0.805 0.388 0.750 0.625 N 0.811 Z: 6 3.658 1.598 0.719 0.233 0.800 0.600 N 1.016 6 residues pruned to eliminate duplicates Z: 14 11.036 1.791 0.745 0.495 0.846 0.538 CB 1.163 14 residues pruned to eliminate duplicates Z: 12 9.613 1.839 0.686 0.451 0.909 0.545 CB 1.081 12 residues pruned to eliminate duplicates Z: 9 7.087 1.697 0.627 0.460 0.875 0.625 CB 1.081 9 residues pruned to eliminate duplicates Z: 14 11.439 1.826 0.782 0.438 0.923 0.692 CB 1.127 34 residues pruned to eliminate duplicates Z: 19 26.283 1.996 0.615 0.884 0.944 0.667 CB 1.470 19 residues pruned to eliminate duplicates Z: 21 25.388 2.034 0.523 0.778 0.950 0.700 CB 1.510 21 residues pruned to eliminate duplicates Z: 20 23.931 2.013 0.519 0.808 0.895 0.632 CB 1.534 20 residues pruned to eliminate duplicates Z: 23 15.405 1.974 0.760 0.554 0.773 0.636 CB 1.160 23 residues pruned to eliminate duplicates Z: 21 21.562 2.001 0.525 0.767 0.900 0.700 CB 1.385 21 residues pruned to eliminate duplicates Z: 24 23.348 1.979 0.614 0.728 0.870 0.696 CB 1.427 30 residues pruned to eliminate duplicates Z: 19 31.270 2.035 0.669 0.927 1.000 0.778 CB 1.520 20 residues pruned to eliminate duplicates Z: 20 24.042 1.909 0.540 0.859 0.947 0.684 CB 1.457 20 residues pruned to eliminate duplicates Z: 17 22.548 1.967 0.682 0.711 0.938 0.500 CB 1.501 17 residues pruned to eliminate duplicates Z: 28 19.248 1.889 0.652 0.613 0.852 0.667 CB 1.252 28 residues pruned to eliminate duplicates Z: 21 19.107 1.975 0.517 0.719 0.850 0.400 CB 1.376 21 residues pruned to eliminate duplicates Z: 20 16.402 2.012 0.525 0.607 0.789 0.368 CB 1.402 20 residues pruned to eliminate duplicates Z: 20 19.247 2.001 0.513 0.746 0.895 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 21 23.017 2.002 0.662 0.741 0.850 0.550 CB 1.467 21 residues pruned to eliminate duplicates Z: 18 20.294 2.044 0.697 0.794 0.765 0.412 CB 1.434 18 residues pruned to eliminate duplicates Z: 47 25.129 1.986 0.619 0.558 0.891 0.587 CB 1.222 47 residues pruned to eliminate duplicates Z: 45 21.073 1.996 0.461 0.539 0.864 0.636 CB 1.213 45 residues pruned to eliminate duplicates Z: 22 19.972 1.952 0.797 0.577 0.857 0.429 CB 1.347 22 residues pruned to eliminate duplicates Z: 40 22.458 1.995 0.476 0.603 0.923 0.590 CB 1.200 40 residues pruned to eliminate duplicates Z: 28 23.801 1.935 0.696 0.716 0.889 0.704 CB 1.292 28 residues pruned to eliminate duplicates Z: 9 6.835 1.767 0.532 0.441 0.750 0.375 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 10.594 1.738 0.405 0.584 1.000 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 47 23.406 1.963 0.491 0.556 0.891 0.543 CB 1.253 47 residues pruned to eliminate duplicates Z: 22 10.209 1.987 0.290 0.445 0.857 0.524 CB 1.073 22 residues pruned to eliminate duplicates Z: 44 27.301 1.982 0.563 0.601 0.977 0.605 CB 1.250 44 residues pruned to eliminate duplicates Z: 23 9.396 1.860 0.458 0.439 0.818 0.545 CB 0.962 23 residues pruned to eliminate duplicates Z: 46 23.914 1.965 0.432 0.571 0.933 0.578 CB 1.268 46 residues pruned to eliminate duplicates Z: 22 12.490 1.948 0.365 0.450 0.905 0.619 CB 1.193 22 residues pruned to eliminate duplicates Z: 49 19.351 1.939 0.600 0.497 0.771 0.458 CB 1.171 49 residues pruned to eliminate duplicates Z: 16 9.603 2.005 0.287 0.460 0.933 0.600 CB 1.072 16 residues pruned to eliminate duplicates Z: 25 10.770 1.973 0.317 0.360 0.833 0.375 CB 1.180 25 residues pruned to eliminate duplicates Z: 20 10.616 1.834 0.301 0.407 0.895 0.421 CB 1.258 20 residues pruned to eliminate duplicates Z: 16 10.020 1.984 0.302 0.481 0.867 0.533 CB 1.177 16 residues pruned to eliminate duplicates Z: 39 23.834 1.904 0.694 0.513 0.868 0.553 CB 1.362 39 residues pruned to eliminate duplicates Z: 22 12.105 1.961 0.406 0.375 0.905 0.619 CB 1.210 22 residues pruned to eliminate duplicates Z: 31 13.959 1.914 0.499 0.451 0.833 0.467 CB 1.120 36 residues pruned to eliminate duplicates Z: 8 3.460 1.383 0.570 0.482 1.000 0.429 CB 0.614 8 residues pruned to eliminate duplicates Z: 29 13.080 1.890 0.432 0.421 0.929 0.500 CB 1.068 29 residues pruned to eliminate duplicates Z: 16 5.988 1.744 0.233 0.280 0.800 0.467 CB 1.152 16 residues pruned to eliminate duplicates Z: 11 4.312 1.785 0.337 0.150 0.700 0.300 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 2.369 1.779 -0.025 0.250 0.889 0.444 CB 0.682 10 residues pruned to eliminate duplicates Z: 9 4.131 1.866 0.198 0.217 0.875 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 9 3.296 1.804 0.261 0.318 0.875 0.625 CB 0.716 9 residues pruned to eliminate duplicates Z: 10 3.649 1.843 0.288 0.348 0.667 0.444 CB 0.907 10 residues pruned to eliminate duplicates Z: 15 7.907 1.872 0.404 0.342 0.714 0.500 CB 1.336 15 residues pruned to eliminate duplicates Z: 10 8.556 1.859 0.415 0.502 1.000 0.667 CB 1.082 10 residues pruned to eliminate duplicates Z: 26 13.631 1.788 0.516 0.495 0.920 0.640 CB 1.099 26 residues pruned to eliminate duplicates Z: 23 15.876 1.840 0.531 0.573 0.955 0.682 CB 1.173 23 residues pruned to eliminate duplicates Z: 31 14.743 1.776 0.464 0.478 0.933 0.767 CB 1.134 31 residues pruned to eliminate duplicates Z: 31 13.401 1.765 0.542 0.450 0.833 0.533 CB 1.135 31 residues pruned to eliminate duplicates Z: 17 13.643 1.721 0.650 0.608 0.812 0.750 N 1.334 17 residues pruned to eliminate duplicates Z: 29 12.152 1.765 0.416 0.458 0.857 0.536 CB 1.120 29 residues pruned to eliminate duplicates Z: 19 10.215 1.751 0.458 0.537 0.778 0.611 CB 1.169 19 residues pruned to eliminate duplicates Z: 31 11.705 1.751 0.370 0.432 0.900 0.567 CB 1.061 31 residues pruned to eliminate duplicates Z: 20 9.293 1.773 0.446 0.472 0.789 0.526 CB 1.084 20 residues pruned to eliminate duplicates Z: 16 11.520 1.778 0.415 0.501 0.867 0.533 CB 1.364 16 residues pruned to eliminate duplicates Z: 15 12.560 1.833 0.511 0.565 0.857 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 22 12.467 1.745 0.462 0.567 0.810 0.571 CB 1.235 22 residues pruned to eliminate duplicates Z: 19 12.170 1.804 0.508 0.486 0.778 0.667 N 1.376 19 residues pruned to eliminate duplicates Z: 18 11.117 1.689 0.653 0.553 0.765 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 21 12.464 1.777 0.415 0.582 0.800 0.550 CB 1.280 21 residues pruned to eliminate duplicates Z: 17 15.373 1.730 0.618 0.646 0.875 0.688 N 1.369 17 residues pruned to eliminate duplicates Z: 21 7.353 1.708 0.354 0.449 0.800 0.450 CB 0.936 21 residues pruned to eliminate duplicates Z: 9 3.305 1.657 0.394 0.343 0.750 0.250 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 6.499 1.509 0.589 0.426 1.000 0.600 CA 1.309 6 residues pruned to eliminate duplicates Z: 10 4.585 1.520 0.360 0.328 0.778 0.556 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 2.514 1.272 0.408 0.476 0.833 0.667 CB 0.704 3 residues pruned to eliminate duplicates Z: 6 4.943 1.458 0.987 0.282 0.800 0.400 N 1.220 6 residues pruned to eliminate duplicates Z: 13 11.348 1.935 0.491 0.633 0.833 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 12 13.889 2.004 0.610 0.626 0.909 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 9 7.603 1.529 0.592 0.508 0.875 0.750 O 1.253 8 residues pruned to eliminate duplicates Z: 6 5.505 1.605 0.643 0.392 1.000 0.600 CB 1.047 Z: 13 12.504 1.918 0.707 0.625 0.833 0.667 CB 1.177 20 residues pruned to eliminate duplicates Z: 6 2.039 1.492 0.400 0.238 0.800 0.200 CB 0.739 508 residues left after pruning, divided into chains as follows: A: 6 B: 33 C: 6 D: 8 E: 21 F: 34 G: 12 H: 39 I: 49 J: 16 K: 11 L: 28 M: 40 N: 41 O: 25 P: 29 Q: 74 R: 11 S: 25 CC for partial structure against native data = 35.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.765, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.894, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.902, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.903, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.903, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.902, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.900, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.897, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2486 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 576 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.609 1.797 0.513 0.417 0.667 0.444 CB 1.125 B: 19 12.125 1.869 0.651 0.388 0.833 0.444 CB 1.251 C: 30 8.678 1.783 0.536 0.252 0.621 0.414 CB 1.260 D: 14 11.762 1.996 0.651 0.466 0.769 0.308 CB 1.332 E: 16 16.334 1.936 0.498 0.928 1.000 1.000 CB 1.018 F: 14 9.738 1.893 0.441 0.645 0.769 0.692 CB 1.124 G: 38 22.206 2.026 0.567 0.512 0.865 0.757 CB 1.313 19 residues pruned to eliminate duplicates H: 15 23.698 1.984 0.678 0.899 1.000 0.929 CB 1.360 I: 17 27.091 2.159 0.853 0.875 0.938 0.875 CB 1.312 J: 8 10.148 2.000 0.131 0.690 0.857 0.714 N 1.662 8 residues pruned to eliminate duplicates K: 10 8.513 1.917 0.349 0.479 0.667 0.556 O 1.681 L: 8 12.824 2.074 0.268 0.557 1.000 0.714 CB 1.744 8 residues pruned to eliminate duplicates M: 12 9.500 2.011 0.716 0.469 0.727 0.273 CB 1.179 12 residues pruned to eliminate duplicates N: 18 8.711 1.821 0.605 0.318 0.706 0.471 CB 1.252 18 residues pruned to eliminate duplicates O: 26 17.819 1.937 0.530 0.401 0.920 0.520 CB 1.450 P: 16 18.114 2.090 0.729 0.695 0.867 0.800 CB 1.250 15 residues pruned to eliminate duplicates Q: 9 5.612 1.806 0.266 0.412 0.750 0.500 CB 1.269 R: 21 24.666 2.055 0.847 0.873 0.950 0.750 CB 1.114 17 residues pruned to eliminate duplicates S: 7 9.938 2.008 0.246 0.613 0.833 0.833 N 1.747 7 residues pruned to eliminate duplicates T: 16 19.173 2.007 0.451 0.850 0.933 0.667 CB 1.349 U: 30 20.734 2.059 0.617 0.502 0.931 0.621 CB 1.239 30 residues pruned to eliminate duplicates V: 29 20.451 2.025 0.609 0.623 0.893 0.750 CB 1.184 29 residues pruned to eliminate duplicates W: 40 20.640 1.988 0.427 0.610 0.846 0.641 CB 1.240 41 residues pruned to eliminate duplicates X: 19 22.518 2.042 0.646 0.934 0.944 0.944 CB 1.166 Y: 12 12.963 1.945 0.681 0.466 1.000 0.818 CB 1.238 15 residues pruned to eliminate duplicates Z: 20 21.344 2.035 0.511 0.916 1.000 0.947 CB 1.124 20 residues pruned to eliminate duplicates Z: 9 4.466 1.905 0.616 0.188 0.500 0.250 CB 1.490 Z: 13 12.828 1.997 0.359 0.618 0.833 0.583 CB 1.464 Z: 45 22.615 1.990 0.462 0.595 0.886 0.659 CB 1.208 43 residues pruned to eliminate duplicates Z: 18 16.474 1.850 0.813 0.890 0.882 0.588 CB 0.971 Z: 6 5.108 1.934 -0.021 0.444 0.800 0.400 O 1.598 6 residues pruned to eliminate duplicates Z: 24 20.072 1.991 0.482 0.829 0.913 0.739 CB 1.169 24 residues pruned to eliminate duplicates Z: 15 24.060 1.952 0.840 0.921 1.000 0.929 CB 1.260 15 residues pruned to eliminate duplicates Z: 13 7.405 1.515 0.792 0.494 0.750 0.750 CB 1.056 Z: 18 13.243 1.937 0.568 0.389 0.882 0.588 CB 1.348 18 residues pruned to eliminate duplicates Z: 18 15.596 2.076 0.825 0.575 0.882 0.706 CB 1.052 9 residues pruned to eliminate duplicates Z: 16 21.811 2.092 0.406 0.920 1.000 0.867 CB 1.348 16 residues pruned to eliminate duplicates Z: 22 23.843 2.057 0.696 0.751 0.905 0.714 CB 1.317 22 residues pruned to eliminate duplicates Z: 14 9.028 1.911 0.329 0.337 0.846 0.615 CB 1.391 Z: 9 6.705 1.978 0.608 0.343 0.625 0.250 CB 1.414 9 residues pruned to eliminate duplicates Z: 20 20.146 1.972 0.737 0.901 1.000 0.684 CB 0.963 20 residues pruned to eliminate duplicates Z: 19 19.110 2.035 0.262 0.931 1.000 0.778 CB 1.225 18 residues pruned to eliminate duplicates Z: 13 13.513 1.876 0.597 0.842 0.833 0.833 CB 1.164 13 residues pruned to eliminate duplicates Z: 17 11.664 1.896 0.385 0.477 0.875 0.562 CB 1.298 Z: 13 9.454 1.978 0.394 0.460 0.750 0.417 CB 1.374 Z: 13 7.410 1.912 0.389 0.499 0.750 0.583 CB 1.075 13 residues pruned to eliminate duplicates Z: 18 17.766 2.023 0.443 0.859 0.882 0.824 CB 1.230 18 residues pruned to eliminate duplicates Z: 17 27.119 2.160 0.854 0.881 1.000 0.688 CB 1.225 17 residues pruned to eliminate duplicates Z: 7 10.994 1.979 0.520 0.606 0.833 0.667 CB 1.618 Z: 17 14.838 2.007 0.530 0.586 0.875 0.688 CB 1.271 17 residues pruned to eliminate duplicates Z: 9 4.388 1.839 0.218 0.382 0.750 0.250 CB 1.047 Z: 7 4.784 1.886 0.364 0.407 0.500 0.500 N 1.674 7 residues pruned to eliminate duplicates Z: 21 18.989 2.013 0.574 0.499 0.900 0.700 CB 1.490 21 residues pruned to eliminate duplicates Z: 12 5.765 1.869 0.258 0.342 0.909 0.545 CB 0.965 8 residues pruned to eliminate duplicates Z: 15 25.042 1.963 0.866 0.912 1.000 0.929 CB 1.294 15 residues pruned to eliminate duplicates Z: 7 5.468 1.848 0.823 0.260 0.667 0.333 CB 1.308 Z: 21 25.565 2.070 0.679 0.809 1.000 0.850 CB 1.256 21 residues pruned to eliminate duplicates Z: 9 10.890 1.875 0.705 0.464 0.875 0.500 CB 1.427 Z: 9 12.474 2.093 0.477 0.702 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 16 8.890 1.875 0.824 0.352 0.667 0.400 CB 1.181 Z: 8 11.154 1.757 0.696 0.726 1.000 1.000 CB 1.154 Z: 11 12.510 2.042 0.541 0.590 0.900 0.700 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 11.573 2.124 0.782 0.740 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 16 11.992 1.990 0.489 0.435 0.867 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 10 8.791 1.771 0.750 0.395 0.778 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 10.789 1.919 0.658 0.771 0.875 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 18 21.266 1.877 0.860 0.908 1.000 0.765 CB 1.049 18 residues pruned to eliminate duplicates Z: 17 8.383 1.664 0.515 0.432 0.875 0.438 CB 1.020 Z: 30 23.026 2.098 0.637 0.612 0.897 0.793 CB 1.248 30 residues pruned to eliminate duplicates Z: 19 15.594 2.084 0.627 0.568 0.833 0.722 CB 1.218 19 residues pruned to eliminate duplicates Z: 22 11.538 1.791 0.518 0.438 0.810 0.571 CB 1.220 Z: 6 5.812 1.927 0.314 0.438 0.800 0.800 CB 1.367 Z: 20 21.723 2.003 0.819 0.904 0.947 0.737 CB 1.028 19 residues pruned to eliminate duplicates Z: 37 23.458 1.872 0.782 0.605 0.806 0.639 CB 1.317 37 residues pruned to eliminate duplicates Z: 29 20.302 2.015 0.739 0.596 0.786 0.571 CB 1.271 29 residues pruned to eliminate duplicates Z: 21 20.518 2.006 0.753 0.846 0.900 0.700 CB 1.077 21 residues pruned to eliminate duplicates Z: 39 22.754 2.002 0.679 0.639 0.842 0.605 CB 1.145 41 residues pruned to eliminate duplicates Z: 12 4.833 1.790 0.353 0.363 0.818 0.545 CB 0.852 Z: 6 3.064 1.556 0.475 0.331 0.600 0.400 O 1.197 Z: 16 13.714 2.016 0.535 0.552 0.933 0.800 CB 1.166 16 residues pruned to eliminate duplicates Z: 10 14.904 1.810 0.835 0.666 1.000 0.778 CB 1.283 Z: 12 5.769 1.968 -0.167 0.700 1.000 0.909 CB 0.884 Z: 8 5.276 1.701 0.437 0.540 0.857 0.714 CB 0.916 8 residues pruned to eliminate duplicates Z: 9 7.813 1.736 0.189 0.567 0.875 0.625 CB 1.433 6 residues pruned to eliminate duplicates Z: 19 13.383 1.785 0.338 0.926 1.000 0.889 CB 0.927 16 residues pruned to eliminate duplicates Z: 7 9.787 1.854 0.515 0.684 0.833 0.667 CB 1.442 Z: 16 25.150 1.926 0.700 0.933 1.000 1.000 CB 1.385 16 residues pruned to eliminate duplicates Z: 8 5.343 2.055 0.631 0.891 1.000 0.857 CB 0.433 Z: 7 5.397 1.737 0.795 0.469 0.667 0.333 CB 1.094 7 residues pruned to eliminate duplicates Z: 13 11.912 1.862 0.545 0.657 0.917 0.750 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 3.106 1.706 0.148 0.378 0.625 0.375 CB 1.022 Z: 9 12.294 1.994 0.847 0.397 0.875 0.500 CB 1.503 12 residues pruned to eliminate duplicates Z: 15 19.338 1.984 0.595 0.851 0.929 0.786 CB 1.302 15 residues pruned to eliminate duplicates Z: 6 4.777 1.768 0.566 0.599 0.800 0.400 N 0.878 Z: 6 4.818 1.785 0.278 0.615 0.800 0.600 CB 1.058 Z: 16 23.885 1.975 0.702 0.879 0.933 0.800 CB 1.425 16 residues pruned to eliminate duplicates Z: 8 3.720 1.921 0.130 0.260 0.714 0.429 CB 1.193 7 residues pruned to eliminate duplicates Z: 19 15.367 1.855 0.651 0.919 1.000 0.778 CB 0.833 16 residues pruned to eliminate duplicates Z: 18 20.961 1.835 0.854 0.891 1.000 0.529 CB 1.074 21 residues pruned to eliminate duplicates Z: 32 20.885 1.997 0.620 0.534 0.871 0.710 CB 1.287 32 residues pruned to eliminate duplicates Z: 9 14.047 1.782 0.675 0.665 1.000 0.750 N 1.428 9 residues pruned to eliminate duplicates 8 0.931 1.553 -0.232 0.347 0.714 0.429 CB 0.488 ? Z: 9 8.243 1.856 0.445 0.370 0.875 0.500 CB 1.426 Z: 26 10.955 1.817 0.659 0.436 0.840 0.560 CB 0.925 20 residues pruned to eliminate duplicates Z: 18 24.661 2.052 0.516 0.921 1.000 0.824 CB 1.353 18 residues pruned to eliminate duplicates Z: 17 11.453 1.892 0.282 0.735 0.875 0.750 CB 1.093 17 residues pruned to eliminate duplicates Z: 17 10.886 1.882 0.587 0.489 0.875 0.750 CB 1.052 17 residues pruned to eliminate duplicates Z: 12 4.965 1.811 0.066 0.325 0.636 0.273 CB 1.477 10 residues pruned to eliminate duplicates Z: 6 2.632 1.575 0.725 0.287 0.600 0.600 CB 0.918 Z: 18 23.914 2.007 0.471 0.915 1.000 0.941 CB 1.388 18 residues pruned to eliminate duplicates Z: 19 14.101 1.812 0.455 0.880 0.944 0.667 CB 0.967 19 residues pruned to eliminate duplicates Z: 28 19.061 1.972 0.658 0.619 0.889 0.667 CB 1.127 34 residues pruned to eliminate duplicates Z: 11 10.717 1.933 0.458 0.436 0.900 0.600 N 1.427 11 residues pruned to eliminate duplicates Z: 22 11.378 1.934 0.355 0.485 0.857 0.476 CB 1.123 22 residues pruned to eliminate duplicates Z: 10 6.401 1.638 0.582 0.535 0.889 0.667 CB 0.894 Z: 8 5.083 2.094 -0.416 0.736 1.000 0.857 CB 1.271 9 residues pruned to eliminate duplicates Z: 9 7.474 1.950 0.669 0.674 0.750 0.625 CB 0.922 Z: 10 3.254 1.666 0.020 0.254 0.778 0.222 CB 1.089 Z: 8 7.085 1.532 0.601 0.573 0.857 0.857 CB 1.187 Z: 6 3.139 1.941 0.195 0.299 0.600 0.400 CB 1.264 Z: 6 3.460 1.673 0.403 0.298 0.600 0.400 N 1.377 Z: 7 3.372 1.707 0.353 0.265 0.667 0.500 O 1.169 Z: 6 5.417 1.828 0.696 0.524 0.800 0.400 CB 0.954 Z: 17 12.389 1.888 0.657 0.479 0.688 0.375 CB 1.470 17 residues pruned to eliminate duplicates Z: 7 2.714 1.606 0.173 0.307 0.833 0.833 CB 0.874 Z: 19 17.885 2.016 0.329 0.926 0.944 0.944 CB 1.169 19 residues pruned to eliminate duplicates Z: 18 11.463 1.904 0.575 0.414 0.941 0.471 CB 1.077 18 residues pruned to eliminate duplicates Z: 21 25.986 2.068 0.817 0.861 0.950 0.750 CB 1.196 21 residues pruned to eliminate duplicates Z: 8 4.721 1.532 0.387 0.393 0.857 0.571 N 1.097 Z: 12 11.103 2.016 0.241 0.684 0.818 0.727 CB 1.382 11 residues pruned to eliminate duplicates Z: 23 9.912 1.658 0.628 0.372 0.773 0.455 CB 1.162 11 residues pruned to eliminate duplicates Z: 29 20.898 1.898 0.852 0.542 0.893 0.571 CB 1.208 46 residues pruned to eliminate duplicates Z: 7 3.708 1.785 0.389 0.660 0.500 0.333 CB 1.052 7 residues pruned to eliminate duplicates Z: 10 11.253 1.636 0.594 0.610 1.000 0.556 CB 1.296 Z: 30 24.403 2.093 0.712 0.623 0.931 0.724 CB 1.210 30 residues pruned to eliminate duplicates Z: 25 15.624 1.927 0.542 0.440 0.833 0.542 CB 1.371 23 residues pruned to eliminate duplicates Z: 27 17.180 1.847 0.735 0.545 0.885 0.692 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 3.164 1.689 -0.039 0.362 0.714 0.429 CB 1.195 Z: 10 16.262 2.060 0.592 0.650 1.000 0.889 CB 1.437 10 residues pruned to eliminate duplicates Z: 12 8.270 1.792 0.544 0.374 0.818 0.545 CB 1.260 12 residues pruned to eliminate duplicates Z: 18 24.613 2.062 0.470 0.923 1.000 0.941 CB 1.384 18 residues pruned to eliminate duplicates Z: 7 6.046 1.723 1.017 0.390 0.667 0.333 CB 1.197 Z: 16 9.624 1.906 0.183 0.440 0.867 0.600 CB 1.353 7 residues pruned to eliminate duplicates Z: 8 4.831 1.719 0.463 0.394 0.857 0.286 CB 0.947 Z: 31 15.142 2.000 0.493 0.436 0.900 0.600 CB 1.099 31 residues pruned to eliminate duplicates Z: 7 9.828 1.594 0.625 0.743 1.000 0.833 CA 1.246 7 residues pruned to eliminate duplicates Z: 24 13.062 1.811 0.519 0.533 0.739 0.522 CB 1.297 24 residues pruned to eliminate duplicates Z: 10 6.934 1.713 0.353 0.389 0.778 0.556 CB 1.442 Z: 35 15.987 1.784 0.603 0.469 0.794 0.500 CB 1.246 32 residues pruned to eliminate duplicates Z: 11 7.559 1.732 0.353 0.430 0.800 0.400 N 1.371 11 residues pruned to eliminate duplicates Z: 17 15.608 1.882 0.777 0.912 1.000 0.750 CB 0.827 16 residues pruned to eliminate duplicates Z: 6 3.366 1.755 0.212 0.632 1.000 0.800 CB 0.625 Z: 8 7.030 1.778 1.332 0.798 1.000 0.429 CB 0.493 Z: 16 7.667 1.623 0.560 0.384 0.667 0.200 CB 1.326 9 residues pruned to eliminate duplicates Z: 21 12.716 1.871 0.546 0.553 0.800 0.600 CB 1.167 21 residues pruned to eliminate duplicates Z: 10 9.884 1.833 0.387 0.543 0.889 0.556 CB 1.398 9 residues pruned to eliminate duplicates Z: 16 19.140 1.874 0.475 0.900 1.000 0.800 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 16.311 1.816 0.565 0.907 0.933 0.867 CB 1.129 15 residues pruned to eliminate duplicates Z: 7 3.904 1.767 0.245 0.322 0.667 0.333 CB 1.322 Z: 6 4.297 1.759 0.433 0.487 0.800 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 13 4.967 1.684 0.491 0.310 0.750 0.333 CB 0.941 Z: 12 5.816 1.603 0.331 0.342 0.818 0.545 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 5.786 1.336 0.786 0.530 0.750 0.750 CB 1.110 Z: 13 7.122 1.695 0.277 0.405 0.917 0.333 CB 1.145 Z: 10 5.078 1.675 0.120 0.653 1.000 0.667 CB 0.782 Z: 9 4.547 1.532 0.255 0.658 0.875 0.750 CB 0.825 Z: 10 6.513 1.881 0.010 0.457 0.778 0.667 CB 1.535 10 residues pruned to eliminate duplicates Z: 6 2.823 1.515 0.141 0.295 0.800 0.800 C 1.148 Z: 15 19.195 1.935 0.456 0.893 1.000 0.786 CB 1.307 15 residues pruned to eliminate duplicates Z: 15 16.356 2.066 0.639 0.549 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 27 13.540 1.918 0.538 0.664 0.769 0.577 CB 1.005 27 residues pruned to eliminate duplicates Z: 16 11.642 1.870 0.224 0.728 0.867 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 5.246 1.454 0.511 0.554 0.889 0.778 CB 0.849 10 residues pruned to eliminate duplicates Z: 15 5.740 1.585 0.563 0.298 0.643 0.286 CB 1.207 Z: 10 7.735 1.783 0.258 0.579 0.889 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 3.599 1.576 0.059 0.365 0.833 0.333 CB 1.221 7 residues pruned to eliminate duplicates Z: 17 6.821 1.766 0.188 0.286 0.812 0.438 CB 1.273 Z: 12 19.358 1.842 0.839 0.845 1.000 0.727 CB 1.281 12 residues pruned to eliminate duplicates Z: 7 3.244 1.571 0.120 0.390 0.833 0.500 CB 1.015 Z: 11 8.953 1.772 0.732 0.326 0.800 0.600 CB 1.396 Z: 12 11.684 1.746 0.613 0.554 0.909 0.727 CB 1.306 26 residues pruned to eliminate duplicates Z: 14 10.061 1.776 0.587 0.481 0.846 0.769 CB 1.192 13 residues pruned to eliminate duplicates Z: 19 12.207 1.938 0.352 0.451 1.000 0.556 CB 1.155 19 residues pruned to eliminate duplicates Z: 8 6.905 1.596 0.764 0.435 0.857 0.714 N 1.157 4 residues pruned to eliminate duplicates Z: 9 13.879 1.617 0.863 0.821 1.000 0.875 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 5.302 1.812 0.361 0.441 0.800 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 9 9.841 1.890 0.498 0.371 1.000 0.625 CB 1.411 22 residues pruned to eliminate duplicates Z: 16 20.803 1.954 0.989 0.921 1.000 1.000 CB 0.972 18 residues pruned to eliminate duplicates Z: 20 21.706 1.993 0.482 0.880 1.000 0.526 CB 1.222 20 residues pruned to eliminate duplicates Z: 12 10.282 1.828 0.406 0.495 0.909 0.545 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 7.467 1.882 0.418 0.792 0.833 0.500 CB 1.062 Z: 13 11.874 1.901 0.537 0.563 0.833 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 12 7.550 1.637 0.637 0.294 0.818 0.455 CB 1.307 Z: 9 13.088 1.969 0.646 0.710 0.875 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 8 4.184 1.700 0.219 0.404 0.714 0.429 N 1.181 Z: 10 11.513 1.841 0.715 0.680 0.889 0.778 CB 1.159 Z: 20 25.193 1.981 0.708 0.923 1.000 0.789 CB 1.200 20 residues pruned to eliminate duplicates Z: 20 16.645 1.874 0.701 0.884 0.895 0.632 CB 0.967 18 residues pruned to eliminate duplicates Z: 9 5.605 1.588 0.639 0.397 0.750 0.625 CB 1.133 Z: 9 5.367 1.667 0.485 0.565 0.750 0.750 CB 0.959 7 residues pruned to eliminate duplicates Z: 9 6.200 1.605 0.223 0.514 0.875 0.375 CB 1.259 Z: 12 3.230 1.516 0.367 0.357 0.727 0.364 CB 0.754 Z: 15 6.222 1.711 0.521 0.327 0.571 0.286 CB 1.352 15 residues pruned to eliminate duplicates Z: 9 2.275 1.552 0.466 0.186 0.625 0.375 N 0.825 Z: 20 19.883 1.842 0.874 0.935 0.947 0.737 CB 0.972 20 residues pruned to eliminate duplicates Z: 40 15.569 1.813 0.582 0.447 0.795 0.590 CB 1.155 43 residues pruned to eliminate duplicates Z: 10 8.848 1.844 0.295 0.600 0.778 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 7 4.706 1.694 0.120 0.449 0.833 0.500 CB 1.281 Z: 7 8.131 1.889 0.500 0.464 0.833 0.500 CB 1.458 Z: 13 14.467 1.806 0.638 0.576 0.917 0.750 CB 1.431 20 residues pruned to eliminate duplicates Z: 29 21.383 2.074 0.575 0.495 0.964 0.679 CB 1.289 29 residues pruned to eliminate duplicates Z: 9 6.958 1.985 0.141 0.434 0.750 0.750 CB 1.550 9 residues pruned to eliminate duplicates Z: 14 8.820 1.852 0.457 0.458 0.846 0.385 CB 1.118 14 residues pruned to eliminate duplicates Z: 16 13.967 1.871 0.493 0.708 0.867 0.733 CB 1.232 26 residues pruned to eliminate duplicates Z: 14 8.190 1.661 0.783 0.522 0.923 0.692 CB 0.813 14 residues pruned to eliminate duplicates Z: 9 9.075 1.936 0.555 0.562 1.000 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 4.933 1.709 0.259 0.520 0.889 0.778 CB 0.842 10 residues pruned to eliminate duplicates Z: 7 6.477 1.865 0.607 0.545 1.000 0.667 CB 0.845 8 residues pruned to eliminate duplicates Z: 9 5.246 1.640 0.256 0.504 0.750 0.500 CB 1.196 Z: 13 9.662 1.771 0.719 0.425 0.833 0.500 CB 1.189 18 residues pruned to eliminate duplicates Z: 19 25.485 2.090 0.699 0.927 1.000 0.944 CB 1.185 19 residues pruned to eliminate duplicates Z: 8 2.715 1.500 0.731 0.300 0.571 0.429 CB 0.865 Z: 6 7.432 1.808 0.293 0.579 1.000 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 8 5.944 1.986 0.687 0.832 1.000 0.857 CB 0.503 Z: 11 8.593 1.805 0.433 0.414 0.800 0.700 CB 1.438 11 residues pruned to eliminate duplicates Z: 6 4.120 1.760 0.322 0.625 0.800 0.600 CB 0.881 Z: 14 12.064 1.774 0.937 0.541 0.923 0.769 CB 1.014 10 residues pruned to eliminate duplicates Z: 12 5.235 1.786 0.546 0.255 0.636 0.364 CB 1.190 12 residues pruned to eliminate duplicates Z: 11 10.721 1.851 0.845 0.542 0.800 0.600 N 1.190 Z: 16 9.838 1.690 0.375 0.566 0.800 0.533 CB 1.281 16 residues pruned to eliminate duplicates 6 1.185 1.408 0.239 0.100 0.600 0.200 CB 0.844 ? Z: 8 6.661 1.713 0.514 0.512 0.857 0.714 CB 1.120 Z: 16 21.964 1.954 0.515 0.905 0.933 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 18 13.638 1.959 0.520 0.853 0.882 0.765 CB 0.931 18 residues pruned to eliminate duplicates Z: 6 3.811 1.593 0.281 0.268 0.800 0.400 N 1.359 4 residues pruned to eliminate duplicates Z: 17 16.957 1.975 0.730 0.845 0.875 0.750 CB 1.055 17 residues pruned to eliminate duplicates Z: 6 2.344 1.576 0.046 0.291 0.600 0.400 CB 1.341 Z: 13 15.479 1.965 0.792 0.695 0.917 0.667 CB 1.158 13 residues pruned to eliminate duplicates Z: 13 12.955 1.941 0.717 0.612 0.833 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 4.157 1.590 0.975 0.369 0.667 0.333 CB 0.933 Z: 13 9.372 1.886 0.535 0.263 0.833 0.500 CB 1.470 13 residues pruned to eliminate duplicates Z: 11 7.890 1.494 0.635 0.587 0.800 0.600 CB 1.174 Z: 8 9.247 1.842 0.573 0.595 0.857 0.571 CB 1.286 9 residues pruned to eliminate duplicates Z: 19 16.902 1.722 0.975 0.867 0.889 0.722 CB 0.964 19 residues pruned to eliminate duplicates Z: 16 4.934 1.491 0.394 0.480 0.800 0.533 CB 0.782 9 residues pruned to eliminate duplicates Z: 10 4.848 1.589 0.488 0.305 0.667 0.111 CB 1.274 Z: 18 7.891 1.710 0.432 0.292 0.824 0.353 CB 1.198 3 residues pruned to eliminate duplicates Z: 6 6.148 1.589 0.587 0.598 1.000 0.600 CB 0.993 Z: 14 19.846 1.880 0.817 0.806 0.923 0.538 CB 1.337 15 residues pruned to eliminate duplicates Z: 7 3.573 1.508 0.107 0.274 0.833 0.667 O 1.355 6 residues pruned to eliminate duplicates Z: 12 6.426 1.747 0.475 0.459 0.818 0.545 CB 0.958 12 residues pruned to eliminate duplicates Z: 12 5.977 1.622 0.172 0.499 0.818 0.364 CB 1.160 Z: 8 5.564 1.442 0.300 0.443 1.000 0.571 N 1.190 Z: 10 12.909 1.979 0.595 0.546 0.889 0.667 CB 1.466 11 residues pruned to eliminate duplicates Z: 11 8.703 1.830 0.601 0.502 0.800 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 17 5.590 1.682 0.473 0.333 0.750 0.438 CB 0.902 Z: 6 3.363 1.397 0.611 0.356 0.800 0.400 O 0.976 Z: 18 12.987 1.810 0.551 0.540 0.941 0.529 CB 1.146 18 residues pruned to eliminate duplicates Z: 7 2.330 1.423 0.600 0.243 0.500 0.333 CB 1.124 Z: 21 10.226 1.754 0.297 0.435 0.850 0.600 CB 1.264 21 residues pruned to eliminate duplicates Z: 7 3.673 1.513 0.382 0.384 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 16 11.649 1.898 0.629 0.694 0.867 0.667 CB 0.940 16 residues pruned to eliminate duplicates Z: 9 3.416 1.455 0.299 0.490 0.750 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 14 5.235 1.921 0.396 0.913 1.000 0.846 CB 0.383 20 residues pruned to eliminate duplicates Z: 9 2.546 1.662 -0.053 0.341 0.625 0.375 CB 1.088 Z: 12 8.975 1.781 0.377 0.477 0.909 0.636 CB 1.242 14 residues pruned to eliminate duplicates Z: 18 9.131 1.770 0.775 0.417 0.824 0.471 CB 0.933 24 residues pruned to eliminate duplicates Z: 30 16.288 1.744 0.677 0.533 0.828 0.552 CB 1.210 30 residues pruned to eliminate duplicates Z: 8 3.943 1.570 0.525 0.114 1.000 0.429 CB 1.013 Z: 8 5.035 1.810 0.274 0.373 0.857 0.714 CB 1.102 Z: 19 22.267 2.056 0.562 0.913 1.000 0.889 CB 1.156 19 residues pruned to eliminate duplicates Z: 14 14.672 1.749 0.903 0.725 0.846 0.846 CB 1.180 20 residues pruned to eliminate duplicates 7 1.322 1.324 0.062 0.364 0.833 0.833 CB 0.533 ? Z: 7 4.886 1.598 0.110 0.601 0.833 0.667 N 1.226 Z: 16 4.375 1.580 0.189 0.354 0.733 0.467 CB 0.960 16 residues pruned to eliminate duplicates Z: 10 6.986 1.941 0.511 0.476 1.000 0.667 CB 0.814 9 residues pruned to eliminate duplicates Z: 7 6.060 1.734 0.159 0.462 1.000 0.833 CB 1.279 5 residues pruned to eliminate duplicates Z: 11 6.025 1.679 0.084 0.550 1.000 0.500 CB 0.997 12 residues pruned to eliminate duplicates Z: 10 4.828 1.884 0.641 0.156 0.667 0.333 CB 1.189 8 residues pruned to eliminate duplicates Z: 11 3.514 1.399 0.256 0.380 0.800 0.500 CB 0.898 Z: 13 6.197 1.652 0.386 0.225 0.833 0.500 CB 1.293 13 residues pruned to eliminate duplicates Z: 7 5.055 1.539 0.226 0.369 1.000 0.333 N 1.258 Z: 17 7.596 1.646 0.287 0.406 0.938 0.562 CB 1.055 4 residues pruned to eliminate duplicates Z: 8 4.217 1.888 0.248 0.356 0.714 0.286 CB 1.106 8 residues pruned to eliminate duplicates 6 1.101 0.897 0.807 0.380 0.600 0.400 N 0.576 ? Z: 7 2.243 1.638 0.267 0.377 0.833 0.500 CB 0.604 Z: 12 5.733 1.680 0.592 0.462 0.818 0.636 CB 0.821 12 residues pruned to eliminate duplicates Z: 20 24.534 2.007 0.842 0.938 1.000 0.579 CB 1.059 20 residues pruned to eliminate duplicates Z: 22 10.205 1.907 0.249 0.544 0.857 0.667 CB 1.045 29 residues pruned to eliminate duplicates Z: 11 3.455 1.429 0.481 0.265 0.600 0.500 N 1.125 Z: 7 4.121 1.395 0.283 0.560 0.833 0.500 CB 1.064 Z: 11 3.903 1.586 0.224 0.384 0.900 0.500 CB 0.799 11 residues pruned to eliminate duplicates Z: 7 3.373 1.608 -0.005 0.677 0.667 0.667 CB 1.097 Z: 7 2.638 1.390 0.357 0.274 0.667 0.500 C 1.107 7 residues pruned to eliminate duplicates Z: 10 6.042 1.664 0.065 0.461 0.889 0.778 O 1.331 10 residues pruned to eliminate duplicates Z: 7 2.764 1.481 0.342 0.258 0.667 0.333 CB 1.123 Z: 18 8.431 1.589 0.607 0.304 0.765 0.353 N 1.303 18 residues pruned to eliminate duplicates Z: 6 5.525 1.468 0.685 0.550 0.800 0.400 O 1.189 Z: 11 9.927 1.838 0.480 0.380 0.900 0.500 CB 1.456 Z: 6 2.225 1.305 0.908 0.288 0.600 0.600 CB 0.846 Z: 10 4.689 1.749 0.178 0.375 0.667 0.667 CB 1.301 8 residues pruned to eliminate duplicates Z: 16 9.252 1.772 0.424 0.383 0.867 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 8 6.155 2.000 1.046 0.635 0.714 0.429 CB 0.701 7 residues pruned to eliminate duplicates Z: 15 16.615 1.985 0.816 0.503 0.857 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 11 7.100 1.726 0.618 0.485 0.800 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 10 9.804 1.858 0.501 0.667 0.889 0.556 CB 1.130 15 residues pruned to eliminate duplicates Z: 18 24.268 2.000 0.864 0.794 0.941 0.824 CB 1.296 20 residues pruned to eliminate duplicates Z: 14 7.936 1.848 0.273 0.631 0.923 0.308 CB 0.896 14 residues pruned to eliminate duplicates Z: 15 4.814 1.663 0.484 0.295 0.714 0.214 CB 0.918 15 residues pruned to eliminate duplicates Z: 7 4.249 1.442 0.583 0.390 0.833 0.667 CB 1.025 Z: 6 4.486 1.284 0.301 0.756 1.000 0.600 N 0.957 Z: 18 4.760 1.670 0.185 0.374 0.765 0.471 CB 0.873 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.851 1.563 0.217 0.577 1.000 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 6 2.766 1.537 0.732 0.407 0.800 0.400 CB 0.640 Z: 7 5.034 1.372 0.769 0.406 0.833 0.667 CA 1.121 7 residues pruned to eliminate duplicates Z: 18 11.823 1.854 0.419 0.495 0.706 0.471 CB 1.553 16 residues pruned to eliminate duplicates Z: 6 7.834 1.867 0.706 0.301 1.000 0.400 N 1.374 6 residues pruned to eliminate duplicates Z: 16 12.048 1.869 0.597 0.411 0.800 0.467 CB 1.430 16 residues pruned to eliminate duplicates Z: 11 9.099 2.063 0.131 0.644 0.800 0.500 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 4.463 1.652 -0.024 0.570 1.000 0.600 CB 1.156 Z: 6 3.050 1.345 0.892 0.242 0.800 0.400 O 0.904 6 residues pruned to eliminate duplicates Z: 18 8.140 1.713 0.513 0.352 0.882 0.647 CB 1.013 11 residues pruned to eliminate duplicates Z: 7 3.208 1.204 0.661 0.480 0.833 0.667 CB 0.802 7 residues pruned to eliminate duplicates Z: 10 9.388 1.593 0.468 0.545 1.000 1.000 CB 1.281 10 residues pruned to eliminate duplicates Z: 10 11.199 1.648 0.770 0.568 1.000 1.000 CB 1.198 17 residues pruned to eliminate duplicates Z: 7 7.111 1.615 0.515 0.598 0.833 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 6 5.237 1.716 0.972 0.441 0.800 0.200 CB 0.919 6 residues pruned to eliminate duplicates Z: 8 3.459 1.745 0.607 0.236 0.571 0.286 CB 1.108 8 residues pruned to eliminate duplicates Z: 11 2.608 1.696 0.281 0.172 0.600 0.200 CB 0.942 6 residues pruned to eliminate duplicates Z: 21 18.787 2.023 0.373 0.854 0.950 0.850 CB 1.176 21 residues pruned to eliminate duplicates Z: 19 10.622 1.894 0.136 0.657 0.944 0.611 CB 1.066 19 residues pruned to eliminate duplicates Z: 20 19.093 2.023 0.284 0.873 1.000 0.789 CB 1.229 20 residues pruned to eliminate duplicates Z: 21 14.430 1.981 0.266 0.859 0.900 0.800 CB 1.052 21 residues pruned to eliminate duplicates Z: 20 17.923 2.031 0.237 0.912 1.000 0.895 CB 1.159 20 residues pruned to eliminate duplicates Z: 22 17.398 2.011 0.413 0.816 0.952 0.762 CB 1.067 22 residues pruned to eliminate duplicates Z: 21 17.487 2.041 0.462 0.863 0.850 0.800 CB 1.131 21 residues pruned to eliminate duplicates Z: 21 15.433 2.003 0.495 0.767 0.800 0.650 CB 1.137 21 residues pruned to eliminate duplicates Z: 21 16.991 1.986 0.692 0.837 0.800 0.700 CB 1.057 21 residues pruned to eliminate duplicates Z: 22 17.832 2.008 0.535 0.822 0.905 0.714 CB 1.056 22 residues pruned to eliminate duplicates Z: 23 17.244 2.012 0.530 0.826 0.818 0.545 CB 1.101 23 residues pruned to eliminate duplicates Z: 21 16.881 1.999 0.582 0.853 0.850 0.450 CB 1.037 21 residues pruned to eliminate duplicates Z: 21 18.828 1.986 0.770 0.843 0.850 0.650 CB 1.049 21 residues pruned to eliminate duplicates Z: 23 17.809 1.961 0.619 0.784 0.864 0.591 CB 1.078 23 residues pruned to eliminate duplicates Z: 21 18.502 1.996 0.641 0.833 0.900 0.500 CB 1.053 21 residues pruned to eliminate duplicates Z: 21 21.272 2.007 0.676 0.837 0.950 0.750 CB 1.113 21 residues pruned to eliminate duplicates Z: 21 21.756 2.050 0.514 0.825 0.950 0.600 CB 1.246 21 residues pruned to eliminate duplicates Z: 19 18.183 2.011 0.840 0.801 0.833 0.778 CB 1.068 19 residues pruned to eliminate duplicates Z: 22 18.815 2.014 0.624 0.830 0.857 0.762 CB 1.101 22 residues pruned to eliminate duplicates Z: 9 3.223 1.651 0.618 0.412 0.500 0.000 CB 0.936 Z: 14 15.407 1.774 0.747 0.790 0.846 0.462 CB 1.263 18 residues pruned to eliminate duplicates Z: 15 11.913 1.824 0.537 0.830 0.857 0.571 CB 0.997 15 residues pruned to eliminate duplicates Z: 15 19.840 2.022 0.759 0.767 0.929 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 15 16.887 2.007 0.683 0.729 0.857 0.429 CB 1.268 15 residues pruned to eliminate duplicates Z: 22 22.596 2.099 0.501 0.738 0.905 0.667 CB 1.398 22 residues pruned to eliminate duplicates Z: 13 15.627 1.881 0.914 0.632 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 21 22.561 2.069 0.794 0.742 0.900 0.850 CB 1.216 21 residues pruned to eliminate duplicates Z: 18 11.432 1.892 0.553 0.506 0.765 0.471 CB 1.227 18 residues pruned to eliminate duplicates Z: 19 25.588 2.171 0.743 0.816 0.889 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 22 22.577 2.081 0.661 0.745 0.905 0.762 CB 1.266 22 residues pruned to eliminate duplicates Z: 20 24.614 2.150 0.686 0.709 0.895 0.579 CB 1.441 20 residues pruned to eliminate duplicates Z: 19 22.801 2.089 0.730 0.658 0.889 0.556 CB 1.444 19 residues pruned to eliminate duplicates Z: 23 25.535 2.092 0.815 0.727 0.909 0.545 CB 1.285 23 residues pruned to eliminate duplicates Z: 18 24.818 2.195 0.753 0.745 0.882 0.706 CB 1.425 18 residues pruned to eliminate duplicates Z: 21 21.309 2.077 0.874 0.708 0.800 0.600 CB 1.267 21 residues pruned to eliminate duplicates Z: 27 25.428 1.974 0.751 0.692 0.885 0.538 CB 1.368 27 residues pruned to eliminate duplicates Z: 16 20.862 2.113 0.843 0.729 0.800 0.333 CB 1.406 16 residues pruned to eliminate duplicates Z: 30 19.200 2.002 0.642 0.572 0.793 0.379 CB 1.276 37 residues pruned to eliminate duplicates Z: 25 20.022 2.018 0.632 0.615 0.833 0.458 CB 1.335 25 residues pruned to eliminate duplicates Z: 26 21.154 1.973 0.663 0.654 0.880 0.400 CB 1.270 26 residues pruned to eliminate duplicates Z: 25 24.738 2.000 0.756 0.802 0.917 0.583 CB 1.205 25 residues pruned to eliminate duplicates Z: 22 19.234 2.057 0.615 0.668 0.762 0.476 CB 1.420 22 residues pruned to eliminate duplicates Z: 30 18.585 1.992 0.588 0.599 0.759 0.379 CB 1.309 30 residues pruned to eliminate duplicates Z: 26 17.837 1.995 0.614 0.584 0.760 0.520 CB 1.345 26 residues pruned to eliminate duplicates Z: 30 19.423 2.017 0.677 0.646 0.724 0.483 CB 1.285 30 residues pruned to eliminate duplicates Z: 9 5.201 1.809 0.145 0.513 0.750 0.625 CB 1.168 Z: 8 3.226 1.267 0.436 0.564 0.857 0.571 O 0.735 Z: 6 2.431 1.475 0.304 0.299 0.600 0.400 N 1.179 Z: 6 2.302 1.475 0.568 0.261 0.800 0.600 N 0.731 6 residues pruned to eliminate duplicates Z: 9 8.800 1.949 0.323 0.470 0.875 0.625 N 1.422 9 residues pruned to eliminate duplicates Z: 15 8.578 1.792 0.565 0.381 0.714 0.357 N 1.299 12 residues pruned to eliminate duplicates Z: 6 3.601 1.420 0.182 0.364 1.000 0.400 O 1.110 Z: 8 6.606 1.742 0.542 0.409 0.714 0.429 CB 1.432 7 residues pruned to eliminate duplicates Z: 7 4.792 1.575 0.634 0.306 0.833 0.333 CB 1.132 5 residues pruned to eliminate duplicates Z: 6 3.665 1.639 0.645 0.318 0.800 0.600 N 0.929 6 residues pruned to eliminate duplicates Z: 36 21.202 1.967 0.669 0.544 0.829 0.571 CB 1.262 45 residues pruned to eliminate duplicates Z: 36 20.387 1.925 0.740 0.544 0.829 0.657 CB 1.189 36 residues pruned to eliminate duplicates Z: 31 26.371 2.084 0.746 0.603 0.933 0.700 CB 1.285 31 residues pruned to eliminate duplicates Z: 31 18.797 2.034 0.564 0.535 0.900 0.600 CB 1.158 31 residues pruned to eliminate duplicates Z: 30 25.702 2.105 0.728 0.624 0.931 0.724 CB 1.254 30 residues pruned to eliminate duplicates Z: 6 7.455 1.495 1.206 0.475 1.000 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 18 18.382 2.020 0.714 0.618 0.941 0.706 CB 1.223 17 residues pruned to eliminate duplicates Z: 6 3.996 1.655 0.714 0.374 0.800 0.400 CA 0.901 6 residues pruned to eliminate duplicates Z: 16 19.760 2.146 0.636 0.703 0.933 0.867 CB 1.294 17 residues pruned to eliminate duplicates Z: 6 7.077 1.606 0.725 0.463 1.000 0.800 N 1.186 6 residues pruned to eliminate duplicates Z: 15 21.740 2.163 0.656 0.711 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 6 6.083 1.869 0.322 0.400 1.000 0.200 CB 1.223 6 residues pruned to eliminate duplicates Z: 17 21.693 2.070 0.698 0.697 0.938 0.750 CB 1.376 16 residues pruned to eliminate duplicates Z: 6 5.173 1.635 0.643 0.474 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 14 13.341 2.020 0.527 0.538 0.923 0.615 CB 1.252 29 residues pruned to eliminate duplicates 6 1.803 1.535 0.440 0.102 0.800 0.000 N 0.758 ? Z: 7 2.975 1.723 0.677 0.212 0.667 0.167 CB 0.886 7 residues pruned to eliminate duplicates Z: 14 15.960 1.848 0.816 0.541 0.923 0.538 CB 1.373 9 residues pruned to eliminate duplicates Z: 6 6.791 1.571 1.210 0.485 0.800 0.800 N 1.110 6 residues pruned to eliminate duplicates Z: 15 12.041 1.852 0.468 0.577 0.786 0.500 N 1.399 15 residues pruned to eliminate duplicates Z: 13 12.238 1.879 0.909 0.568 0.750 0.583 N 1.229 13 residues pruned to eliminate duplicates Z: 28 14.823 1.907 0.605 0.473 0.852 0.519 CB 1.125 32 residues pruned to eliminate duplicates Z: 6 3.929 1.423 0.633 0.401 0.800 0.600 O 1.049 6 residues pruned to eliminate duplicates Z: 25 19.430 2.062 0.703 0.452 0.875 0.625 CB 1.356 52 residues pruned to eliminate duplicates Z: 29 16.361 1.939 0.735 0.467 0.857 0.714 CB 1.109 29 residues pruned to eliminate duplicates Z: 23 16.482 2.066 0.667 0.441 0.818 0.636 CB 1.325 23 residues pruned to eliminate duplicates Z: 22 18.964 2.091 0.731 0.494 0.905 0.619 CB 1.272 22 residues pruned to eliminate duplicates Z: 19 16.070 2.079 0.811 0.539 0.889 0.722 CB 1.089 19 residues pruned to eliminate duplicates Z: 17 14.203 2.056 0.706 0.576 0.938 0.750 CB 1.004 17 residues pruned to eliminate duplicates Z: 26 17.991 2.051 0.636 0.426 0.880 0.600 CB 1.316 25 residues pruned to eliminate duplicates Z: 9 4.508 1.716 0.152 0.434 0.875 0.625 O 0.987 9 residues pruned to eliminate duplicates Z: 26 11.111 1.820 0.612 0.253 0.840 0.240 CB 1.197 26 residues pruned to eliminate duplicates Z: 16 7.152 1.917 0.557 0.180 0.800 0.333 CB 1.137 16 residues pruned to eliminate duplicates Z: 16 11.772 1.995 0.765 0.307 0.800 0.533 CB 1.337 16 residues pruned to eliminate duplicates Z: 17 6.753 1.959 0.393 0.191 0.750 0.312 CB 1.195 17 residues pruned to eliminate duplicates Z: 11 7.526 1.953 0.407 0.204 0.900 0.400 CB 1.366 11 residues pruned to eliminate duplicates Z: 15 10.188 1.978 0.585 0.371 0.714 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 15 9.858 1.919 0.582 0.361 0.786 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 6 3.750 1.389 0.767 0.413 0.800 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 14 7.982 2.007 0.456 0.315 0.692 0.308 CB 1.342 14 residues pruned to eliminate duplicates Z: 6 2.222 1.253 0.072 0.200 1.000 0.000 O 1.057 Z: 6 3.454 1.451 0.521 0.387 1.000 0.400 CB 0.789 Z: 6 3.598 1.385 0.296 0.285 1.000 0.200 CB 1.142 Z: 6 3.977 1.720 0.332 0.294 0.800 0.600 CB 1.221 Z: 10 7.874 1.522 0.392 0.567 0.889 0.667 N 1.306 4 residues pruned to eliminate duplicates Z: 11 6.765 1.586 0.714 0.407 0.800 0.500 O 1.084 11 residues pruned to eliminate duplicates Z: 16 11.009 2.057 0.571 0.436 0.800 0.400 CB 1.175 17 residues pruned to eliminate duplicates Z: 8 8.529 1.938 0.863 0.536 0.857 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 12 17.380 2.123 0.792 0.506 0.909 0.545 CB 1.507 19 residues pruned to eliminate duplicates Z: 7 9.789 1.539 0.842 0.797 1.000 0.500 CA 1.087 7 residues pruned to eliminate duplicates Z: 18 11.894 1.976 0.747 0.411 0.765 0.471 CB 1.200 20 residues pruned to eliminate duplicates Z: 15 20.062 1.940 0.581 0.872 0.929 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 17 14.281 1.783 0.722 0.608 0.812 0.500 CB 1.291 17 residues pruned to eliminate duplicates Z: 12 17.403 2.004 0.688 0.739 0.909 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 22.827 1.996 0.769 0.823 0.923 0.769 CB 1.469 14 residues pruned to eliminate duplicates Z: 30 22.403 1.878 0.667 0.649 0.931 0.759 CB 1.243 29 residues pruned to eliminate duplicates Z: 16 24.562 1.954 0.836 0.861 0.933 0.667 CB 1.392 17 residues pruned to eliminate duplicates Z: 15 25.926 1.957 0.884 0.909 1.000 0.714 CB 1.334 15 residues pruned to eliminate duplicates Z: 14 26.082 1.999 0.904 0.932 1.000 0.923 CB 1.327 14 residues pruned to eliminate duplicates Z: 15 27.673 1.961 0.954 0.883 1.000 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 16 19.824 1.919 0.696 0.731 0.867 0.667 CB 1.473 16 residues pruned to eliminate duplicates Z: 16 26.821 1.954 0.945 0.873 1.000 0.933 CB 1.327 16 residues pruned to eliminate duplicates Z: 19 19.920 1.799 0.937 0.817 0.944 0.778 CB 1.083 19 residues pruned to eliminate duplicates Z: 18 19.406 1.890 0.849 0.845 0.882 0.706 CB 1.135 18 residues pruned to eliminate duplicates Z: 32 20.922 1.841 0.625 0.621 0.935 0.581 CB 1.198 31 residues pruned to eliminate duplicates Z: 16 24.630 1.903 1.057 0.848 0.933 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 26 16.956 1.861 0.679 0.480 0.920 0.520 CB 1.204 26 residues pruned to eliminate duplicates Z: 10 9.374 1.920 0.339 0.387 1.000 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 29 17.833 1.796 0.620 0.510 0.929 0.429 CB 1.235 29 residues pruned to eliminate duplicates Z: 31 22.459 1.837 0.606 0.654 0.967 0.733 CB 1.246 31 residues pruned to eliminate duplicates Z: 13 7.379 1.894 0.348 0.351 0.833 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 26 14.430 1.882 0.540 0.400 0.840 0.440 CB 1.318 26 residues pruned to eliminate duplicates Z: 6 2.650 1.277 0.481 0.420 1.000 0.000 N 0.681 6 residues pruned to eliminate duplicates Z: 23 14.605 1.861 0.553 0.460 0.955 0.545 CB 1.175 23 residues pruned to eliminate duplicates Z: 7 5.582 1.784 0.384 0.361 0.833 0.333 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 4.001 0.990 1.026 0.471 1.000 0.333 CB 0.839 Z: 6 2.685 1.252 0.680 0.241 0.800 0.200 N 0.964 6 residues pruned to eliminate duplicates Z: 11 12.074 1.792 0.714 0.564 0.900 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 10 12.253 1.846 0.679 0.531 0.889 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 6 4.625 1.538 0.574 0.223 1.000 0.400 CB 1.182 6 residues pruned to eliminate duplicates Z: 11 11.259 1.843 0.822 0.442 0.800 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 6.148 1.781 0.982 0.341 0.667 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 12 12.549 1.830 0.775 0.695 0.818 0.818 CB 1.191 12 residues pruned to eliminate duplicates Z: 32 14.704 1.735 0.559 0.521 0.871 0.548 CB 1.098 33 residues pruned to eliminate duplicates Z: 6 4.608 1.400 0.747 0.474 0.800 0.800 N 1.082 6 residues pruned to eliminate duplicates Z: 25 11.057 1.711 0.537 0.374 0.833 0.583 CB 1.179 25 residues pruned to eliminate duplicates Z: 19 4.667 1.656 0.217 0.310 0.667 0.389 CB 1.011 19 residues pruned to eliminate duplicates Z: 22 12.994 1.722 0.607 0.540 0.857 0.619 CB 1.150 22 residues pruned to eliminate duplicates Z: 17 11.181 1.742 0.723 0.527 0.812 0.688 CB 1.116 17 residues pruned to eliminate duplicates Z: 15 6.687 1.877 0.527 0.515 0.786 0.429 CB 0.782 15 residues pruned to eliminate duplicates Z: 10 3.467 1.721 0.382 0.200 0.667 0.222 CB 1.041 10 residues pruned to eliminate duplicates Z: 21 7.150 1.782 0.481 0.293 0.800 0.350 CB 0.955 21 residues pruned to eliminate duplicates Z: 16 6.308 1.856 0.441 0.499 0.867 0.533 CB 0.703 16 residues pruned to eliminate duplicates Z: 13 6.136 1.882 0.287 0.459 0.750 0.583 CB 1.017 13 residues pruned to eliminate duplicates Z: 14 8.710 1.893 0.423 0.575 0.923 0.692 CB 0.903 14 residues pruned to eliminate duplicates Z: 14 8.533 1.891 0.408 0.550 0.846 0.692 CB 1.000 14 residues pruned to eliminate duplicates Z: 8 6.471 1.952 0.231 0.503 1.000 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 13 11.015 1.893 0.512 0.500 1.000 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 7.892 1.927 0.437 0.671 0.889 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 14 7.005 1.792 0.464 0.666 0.769 0.385 CB 0.826 14 residues pruned to eliminate duplicates Z: 9 9.072 2.007 0.724 0.745 0.875 0.500 CB 0.851 9 residues pruned to eliminate duplicates Z: 10 8.813 1.939 0.429 0.697 0.889 0.667 CB 0.997 10 residues pruned to eliminate duplicates Z: 9 8.281 1.952 0.617 0.790 1.000 0.875 CB 0.719 9 residues pruned to eliminate duplicates Z: 19 10.974 1.881 0.594 0.475 0.778 0.611 CB 1.137 17 residues pruned to eliminate duplicates Z: 18 21.213 1.849 0.788 0.934 1.000 0.882 CB 1.086 18 residues pruned to eliminate duplicates Z: 16 13.154 1.877 0.699 0.757 0.933 0.800 CB 0.908 16 residues pruned to eliminate duplicates Z: 16 18.731 1.914 0.818 0.845 1.000 0.600 CB 1.033 16 residues pruned to eliminate duplicates Z: 17 13.534 1.846 0.844 0.649 0.875 0.688 CB 0.989 17 residues pruned to eliminate duplicates Z: 33 11.897 1.773 0.573 0.497 0.750 0.344 CB 1.009 34 residues pruned to eliminate duplicates Z: 14 22.342 1.972 1.041 0.921 1.000 0.462 CB 1.084 14 residues pruned to eliminate duplicates Z: 28 22.960 1.963 0.786 0.614 0.889 0.630 CB 1.273 28 residues pruned to eliminate duplicates Z: 13 10.808 1.794 1.009 0.616 0.750 0.500 CB 1.035 13 residues pruned to eliminate duplicates Z: 16 10.089 1.877 1.045 0.440 0.800 0.400 CB 0.902 31 residues pruned to eliminate duplicates Z: 23 16.496 1.932 0.645 0.508 0.818 0.364 CB 1.341 23 residues pruned to eliminate duplicates Z: 29 11.632 1.763 0.798 0.405 0.786 0.429 CB 0.975 29 residues pruned to eliminate duplicates Z: 12 6.535 1.723 0.691 0.427 0.818 0.455 CB 0.892 12 residues pruned to eliminate duplicates Z: 28 11.883 1.896 0.647 0.297 0.704 0.444 CB 1.306 28 residues pruned to eliminate duplicates Z: 40 17.281 1.855 0.640 0.512 0.872 0.538 CB 1.031 74 residues pruned to eliminate duplicates Z: 13 14.527 2.038 0.628 0.455 0.833 0.500 CB 1.587 13 residues pruned to eliminate duplicates Z: 27 15.633 1.922 0.821 0.523 0.731 0.423 CB 1.172 27 residues pruned to eliminate duplicates Z: 16 12.620 1.875 0.701 0.347 0.867 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 13 13.331 2.041 0.542 0.445 0.833 0.500 CB 1.553 13 residues pruned to eliminate duplicates Z: 13 10.373 1.976 0.478 0.320 0.833 0.417 CB 1.500 13 residues pruned to eliminate duplicates Z: 15 12.082 1.947 0.558 0.390 0.857 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 11.509 2.026 0.604 0.337 0.769 0.462 CB 1.525 14 residues pruned to eliminate duplicates Z: 14 12.060 1.957 0.624 0.385 0.769 0.462 CB 1.546 14 residues pruned to eliminate duplicates Z: 14 16.200 1.966 0.733 0.419 0.923 0.538 CB 1.554 14 residues pruned to eliminate duplicates Z: 8 5.596 1.943 0.231 0.337 0.714 0.429 CB 1.478 8 residues pruned to eliminate duplicates Z: 13 17.023 2.021 0.793 0.454 0.917 0.583 CB 1.551 13 residues pruned to eliminate duplicates Z: 13 15.325 2.031 0.774 0.415 0.833 0.583 CB 1.611 13 residues pruned to eliminate duplicates Z: 48 20.374 1.898 0.620 0.564 0.830 0.468 CB 1.095 43 residues pruned to eliminate duplicates Z: 8 3.175 1.372 0.783 0.402 0.571 0.143 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 8.572 1.857 0.500 0.807 0.833 0.333 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 4.919 1.409 0.717 0.514 0.833 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 8 4.157 1.844 0.126 0.465 0.714 0.571 CB 1.098 4 residues pruned to eliminate duplicates Z: 6 5.038 1.465 0.683 0.475 1.000 0.800 N 0.937 Z: 6 3.440 1.336 0.811 0.280 0.800 0.600 CB 1.018 6 1.857 1.343 0.642 0.495 0.600 0.400 N 0.631 ? Z: 7 3.381 1.632 0.409 0.227 0.667 0.500 CA 1.239 7 residues pruned to eliminate duplicates Z: 27 17.152 1.831 0.642 0.505 0.885 0.577 CB 1.258 23 residues pruned to eliminate duplicates Z: 6 6.447 1.686 0.449 0.482 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 16 13.339 1.917 0.522 0.505 0.867 0.733 CB 1.355 16 residues pruned to eliminate duplicates Z: 15 14.725 1.925 0.532 0.612 0.929 0.714 CB 1.293 15 residues pruned to eliminate duplicates Z: 28 18.752 1.864 0.675 0.590 0.852 0.630 CB 1.245 37 residues pruned to eliminate duplicates Z: 6 2.838 1.158 0.787 0.304 1.000 0.400 N 0.763 Z: 6 2.105 1.461 0.220 0.382 0.600 0.400 O 0.999 Z: 7 2.823 1.402 0.891 0.236 0.667 0.333 CB 0.886 7 residues pruned to eliminate duplicates Z: 17 6.823 1.662 0.327 0.497 0.938 0.562 CB 0.828 24 residues pruned to eliminate duplicates Z: 6 2.475 1.202 0.316 0.274 1.000 0.600 O 0.904 6 residues pruned to eliminate duplicates Z: 10 8.195 1.698 0.298 0.744 1.000 0.667 CB 0.996 10 residues pruned to eliminate duplicates Z: 19 24.463 2.039 0.552 0.874 0.944 0.722 CB 1.405 20 residues pruned to eliminate duplicates Z: 18 24.655 2.054 0.508 0.927 1.000 0.882 CB 1.354 18 residues pruned to eliminate duplicates Z: 17 17.980 1.934 0.611 0.715 0.938 0.625 CB 1.266 16 residues pruned to eliminate duplicates Z: 17 27.255 2.097 0.605 0.921 1.000 0.812 CB 1.424 17 residues pruned to eliminate duplicates Z: 20 19.217 1.908 0.834 0.620 0.789 0.526 CB 1.424 20 residues pruned to eliminate duplicates Z: 44 19.909 1.918 0.531 0.524 0.837 0.512 CB 1.206 44 residues pruned to eliminate duplicates Z: 22 18.726 1.935 0.564 0.711 0.857 0.524 CB 1.301 22 residues pruned to eliminate duplicates Z: 25 21.711 2.001 0.695 0.728 0.917 0.583 CB 1.160 20 residues pruned to eliminate duplicates Z: 19 27.488 1.982 0.631 0.917 1.000 0.833 CB 1.414 25 residues pruned to eliminate duplicates Z: 18 27.970 2.076 0.557 0.913 1.000 0.706 CB 1.485 18 residues pruned to eliminate duplicates Z: 27 21.096 2.000 0.480 0.681 0.885 0.462 CB 1.339 27 residues pruned to eliminate duplicates Z: 22 20.867 2.019 0.630 0.712 0.810 0.571 CB 1.410 20 residues pruned to eliminate duplicates Z: 18 28.727 2.063 0.619 0.926 1.000 0.765 CB 1.462 18 residues pruned to eliminate duplicates Z: 19 25.324 1.987 0.647 0.843 0.944 0.611 CB 1.438 19 residues pruned to eliminate duplicates Z: 44 22.812 1.959 0.509 0.560 0.884 0.535 CB 1.257 45 residues pruned to eliminate duplicates Z: 18 29.690 2.059 0.763 0.916 1.000 0.706 CB 1.401 18 residues pruned to eliminate duplicates Z: 36 21.205 1.985 0.486 0.579 0.886 0.543 CB 1.272 36 residues pruned to eliminate duplicates Z: 28 21.367 1.994 0.564 0.672 0.926 0.593 CB 1.215 28 residues pruned to eliminate duplicates Z: 37 25.089 2.009 0.645 0.613 0.917 0.528 CB 1.239 37 residues pruned to eliminate duplicates Z: 22 12.680 1.923 0.617 0.436 0.905 0.429 CB 1.050 22 residues pruned to eliminate duplicates Z: 7 3.758 1.621 0.382 0.320 0.833 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 24 15.814 1.897 0.569 0.475 0.957 0.565 CB 1.187 24 residues pruned to eliminate duplicates Z: 35 21.207 2.000 0.443 0.640 0.912 0.735 CB 1.212 35 residues pruned to eliminate duplicates Z: 14 10.943 2.047 0.280 0.533 1.000 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 12 11.642 2.072 0.459 0.535 0.909 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 25 14.345 1.885 0.624 0.406 0.875 0.542 CB 1.207 25 residues pruned to eliminate duplicates Z: 37 22.628 1.974 0.745 0.580 0.861 0.583 CB 1.178 37 residues pruned to eliminate duplicates Z: 44 24.099 2.005 0.625 0.616 0.884 0.674 CB 1.143 49 residues pruned to eliminate duplicates Z: 25 13.392 1.940 0.506 0.349 0.833 0.458 CB 1.323 25 residues pruned to eliminate duplicates Z: 22 14.775 1.953 0.419 0.456 0.905 0.571 CB 1.345 22 residues pruned to eliminate duplicates Z: 35 22.845 2.002 0.659 0.559 0.824 0.588 CB 1.352 35 residues pruned to eliminate duplicates Z: 39 24.122 1.960 0.610 0.555 0.921 0.711 CB 1.276 39 residues pruned to eliminate duplicates Z: 18 13.593 1.925 0.627 0.499 0.824 0.471 CB 1.280 16 residues pruned to eliminate duplicates Z: 37 23.173 2.028 0.499 0.590 0.861 0.611 CB 1.353 37 residues pruned to eliminate duplicates Z: 48 23.179 1.957 0.601 0.566 0.872 0.596 CB 1.160 48 residues pruned to eliminate duplicates Z: 23 17.801 2.007 0.463 0.442 0.955 0.636 CB 1.438 23 residues pruned to eliminate duplicates Z: 31 14.391 1.891 0.601 0.448 0.900 0.567 CB 1.017 31 residues pruned to eliminate duplicates Z: 66 24.826 1.881 0.620 0.550 0.877 0.538 CB 1.097 74 residues pruned to eliminate duplicates Z: 6 6.390 1.505 1.097 0.496 0.800 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 7 4.965 1.710 0.339 0.349 0.833 0.500 CB 1.251 7 residues pruned to eliminate duplicates Z: 33 10.278 1.730 0.329 0.382 0.812 0.531 CB 1.103 33 residues pruned to eliminate duplicates Z: 7 3.211 1.267 0.812 0.165 0.833 0.500 N 1.030 7 residues pruned to eliminate duplicates Z: 14 4.273 1.716 0.249 0.314 0.769 0.385 CB 0.883 14 residues pruned to eliminate duplicates Z: 22 8.183 1.756 0.322 0.460 0.857 0.429 CB 0.935 22 residues pruned to eliminate duplicates Z: 7 6.797 1.815 0.617 0.454 1.000 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 31 10.905 1.727 0.452 0.514 0.833 0.567 CB 0.940 31 residues pruned to eliminate duplicates Z: 14 6.057 1.768 0.465 0.399 0.923 0.692 CB 0.781 14 residues pruned to eliminate duplicates Z: 16 5.535 1.773 0.365 0.364 0.800 0.533 CB 0.854 16 residues pruned to eliminate duplicates Z: 15 6.045 1.791 0.277 0.460 0.857 0.714 CB 0.859 15 residues pruned to eliminate duplicates Z: 15 6.342 1.763 0.373 0.467 0.857 0.714 CB 0.845 15 residues pruned to eliminate duplicates Z: 26 13.837 1.765 0.593 0.604 0.880 0.720 CB 1.013 25 residues pruned to eliminate duplicates Z: 6 5.629 1.289 0.989 0.469 1.000 0.800 CA 1.014 6 residues pruned to eliminate duplicates Z: 14 12.090 1.772 0.541 0.730 0.846 0.846 CB 1.180 14 residues pruned to eliminate duplicates Z: 23 10.938 1.691 0.512 0.588 0.864 0.636 CB 0.971 16 residues pruned to eliminate duplicates 7 1.468 1.406 0.097 0.239 0.667 0.333 CB 0.788 ? Z: 6 5.596 1.527 0.347 0.635 1.000 0.800 CB 1.072 Z: 7 4.427 1.442 1.049 0.332 0.833 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 11 17.453 2.051 0.824 0.756 1.000 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 6 4.978 1.414 1.316 0.244 0.800 0.600 CA 1.142 6 residues pruned to eliminate duplicates Z: 12 17.707 1.942 0.971 0.627 0.909 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 6 6.073 1.643 0.678 0.412 1.000 0.600 CB 1.081 6 residues pruned to eliminate duplicates Z: 9 16.458 2.098 0.866 0.656 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 11 15.685 2.057 0.768 0.620 1.000 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 7 6.265 1.795 0.812 0.404 0.833 0.500 CB 1.044 8 residues pruned to eliminate duplicates Z: 6 3.753 1.536 0.666 0.350 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 11 6.142 1.805 0.732 0.599 0.800 0.800 CB 0.707 12 residues pruned to eliminate duplicates 7 1.013 1.605 0.635 0.408 0.833 0.333 CB 0.208 ? Z: 6 6.707 1.806 1.029 0.881 1.000 0.600 CB 0.593 6 residues pruned to eliminate duplicates Z: 8 9.005 1.898 0.692 0.668 0.857 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 6.511 1.777 0.697 0.514 0.714 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 10.019 1.726 0.818 0.841 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 8.983 1.877 1.002 0.856 1.000 1.000 CB 0.666 8 residues pruned to eliminate duplicates Z: 12 10.233 1.925 0.697 0.704 0.909 0.727 CB 0.863 12 residues pruned to eliminate duplicates Z: 17 15.919 1.792 0.690 0.771 0.938 0.625 CB 1.103 17 residues pruned to eliminate duplicates Z: 18 21.978 1.884 0.890 0.874 1.000 0.765 CB 1.089 18 residues pruned to eliminate duplicates Z: 13 14.028 1.872 0.818 0.728 1.000 0.583 CB 0.969 13 residues pruned to eliminate duplicates Z: 15 14.649 1.890 0.717 0.737 1.000 0.714 CB 0.975 15 residues pruned to eliminate duplicates Z: 22 20.633 1.823 0.989 0.815 1.000 0.571 CB 0.945 22 residues pruned to eliminate duplicates Z: 27 16.839 1.801 0.672 0.761 0.885 0.577 CB 0.983 27 residues pruned to eliminate duplicates Z: 20 19.906 1.922 0.699 0.873 0.947 0.842 CB 1.075 20 residues pruned to eliminate duplicates Z: 15 13.800 1.752 0.719 0.689 0.857 0.714 CB 1.201 15 residues pruned to eliminate duplicates Z: 19 18.701 1.857 0.879 0.820 0.944 0.667 CB 1.013 19 residues pruned to eliminate duplicates Z: 22 13.434 1.769 0.728 0.731 0.952 0.429 CB 0.818 22 residues pruned to eliminate duplicates Z: 19 13.302 1.792 1.039 0.766 0.889 0.556 CB 0.762 19 residues pruned to eliminate duplicates Z: 19 16.548 1.821 0.842 0.687 0.889 0.667 CB 1.102 19 residues pruned to eliminate duplicates 454 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 11 E: 9 F: 21 G: 6 H: 10 I: 19 J: 38 K: 49 L: 6 M: 30 N: 50 O: 26 P: 18 Q: 88 R: 10 S: 36 CC for partial structure against native data = 32.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.656, Connect. = 0.761 for dens.mod. cycle 1 = 0.308, Contrast = 0.752, Connect. = 0.782 for dens.mod. cycle 2 = 0.310, Contrast = 0.872, Connect. = 0.806 for dens.mod. cycle 3 = 0.309, Contrast = 0.878, Connect. = 0.807 for dens.mod. cycle 4 = 0.310, Contrast = 0.889, Connect. = 0.808 for dens.mod. cycle 5 = 0.309, Contrast = 0.888, Connect. = 0.808 for dens.mod. cycle 6 = 0.310, Contrast = 0.891, Connect. = 0.809 for dens.mod. cycle 7 = 0.310, Contrast = 0.889, Connect. = 0.810 for dens.mod. cycle 8 = 0.310, Contrast = 0.890, Connect. = 0.811 for dens.mod. cycle 9 = 0.310, Contrast = 0.888, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.85 - 4.63 - 4.04 - 3.67 - 3.41 - 3.20 - 3.03 - 2.88 - 2.74 - 2.61 0.732 0.747 0.745 0.702 0.686 0.665 0.661 0.690 0.615 0.509 0.849 0.872 0.869 0.838 0.830 0.825 0.821 0.859 0.807 0.663 N 3301 3324 3314 3275 3246 3417 3297 3274 3250 3195 Estimated mean FOM = 0.676 Pseudo-free CC = 68.14 % Best trace (cycle 1 with CC 38.27%) was saved as ./2gvh-2.6-parrot-mrncs/2gvh-2.6-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 4.1 - FFTs and peak-searches 25.0 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 537.2 - Tripeptide search 5278.1 - Chain tracing 0.0 - NCS analysis 32.2 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:12:43 Total time: 5877.94 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 98.48 Used memory is bytes: 21294672