++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:13:11 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-hancs/2gvh-2.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.ins Phases from ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.phi Native data from ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.hkl Listing output to ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.lst Phases output to ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.phs Poly-Ala trace output to ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 32893 Reflections read from file ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.phi 32893 Reflections read from file ./2gvh-2.6-parrot-hancs/2gvh-2.6-parrot-hancs.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 = 0.353, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.790, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.870, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.883, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.891, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2345 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.317 1.929 0.940 0.521 0.600 0.400 O 1.428 B: 10 21.611 1.907 0.961 0.695 1.000 0.667 O 1.611 C: 8 6.776 1.860 0.330 0.509 0.714 0.429 CB 1.438 D: 9 5.309 1.714 0.496 0.349 0.625 0.625 CB 1.380 E: 22 17.115 1.766 0.703 0.844 0.905 0.714 CB 1.022 F: 13 12.026 1.829 0.735 0.376 0.917 0.583 CB 1.361 G: 12 12.170 1.893 0.380 0.560 1.000 0.727 CB 1.324 H: 7 4.743 1.807 0.304 0.262 0.833 0.500 O 1.294 I: 7 4.796 1.814 0.582 0.244 0.833 0.333 CB 1.099 7 residues pruned to eliminate duplicates J: 8 3.473 1.598 0.954 0.233 0.571 0.286 N 1.004 K: 6 2.370 1.639 0.223 0.285 0.600 0.200 N 1.122 L: 17 22.831 1.763 1.138 0.898 1.000 0.875 CB 1.084 M: 14 9.724 1.801 0.331 0.537 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates N: 9 8.971 1.786 0.524 0.553 1.000 0.625 CB 1.107 O: 17 25.210 1.733 1.041 0.902 1.000 0.875 CB 1.272 17 residues pruned to eliminate duplicates P: 13 23.117 1.933 0.821 0.906 1.000 0.750 CB 1.348 Q: 12 10.710 1.810 0.677 0.538 0.909 0.364 CB 1.128 R: 18 21.604 1.921 0.966 0.744 0.824 0.588 CB 1.355 S: 13 7.696 1.846 0.287 0.396 0.833 0.500 CB 1.253 T: 21 16.754 1.772 0.917 0.865 0.900 0.650 CB 0.897 21 residues pruned to eliminate duplicates U: 24 13.378 1.858 0.506 0.533 0.826 0.739 CB 1.168 V: 8 5.986 1.820 0.381 0.434 0.714 0.571 CB 1.348 W: 18 25.024 1.804 0.809 0.913 0.941 0.824 CB 1.399 12 residues pruned to eliminate duplicates X: 9 6.928 1.659 0.853 0.460 0.750 0.375 N 1.106 9 residues pruned to eliminate duplicates Y: 35 16.604 1.860 0.566 0.470 0.794 0.618 CB 1.269 24 residues pruned to eliminate duplicates Z: 10 9.978 1.846 0.812 0.525 1.000 0.556 CB 0.970 Z: 8 9.262 1.960 0.343 0.706 0.857 0.714 CB 1.287 Z: 25 16.794 1.891 0.633 0.539 0.917 0.708 CB 1.165 25 residues pruned to eliminate duplicates Z: 30 16.167 1.870 0.397 0.453 0.897 0.655 CB 1.345 22 residues pruned to eliminate duplicates Z: 6 3.731 1.747 0.138 0.367 0.800 0.200 CB 1.210 Z: 31 19.799 1.898 0.589 0.549 0.900 0.667 CB 1.270 31 residues pruned to eliminate duplicates Z: 6 3.426 1.754 0.371 0.298 0.600 0.400 O 1.331 Z: 10 8.619 1.747 0.450 0.400 0.889 0.556 N 1.417 Z: 9 9.382 1.817 0.416 0.589 0.875 0.625 CB 1.354 Z: 14 12.441 1.854 0.375 0.557 0.923 0.462 CB 1.387 Z: 10 9.698 1.810 0.381 0.454 0.889 0.444 O 1.525 10 residues pruned to eliminate duplicates Z: 10 4.105 1.820 0.272 0.290 0.778 0.333 CB 0.963 10 residues pruned to eliminate duplicates Z: 8 9.230 1.708 0.532 0.658 0.857 0.714 CB 1.344 5 residues pruned to eliminate duplicates Z: 9 9.217 1.771 0.642 0.577 0.875 0.500 CB 1.189 Z: 14 10.204 1.817 0.382 0.500 0.923 0.538 CB 1.222 3 residues pruned to eliminate duplicates Z: 6 7.945 1.782 0.372 0.481 1.000 0.600 CA 1.481 6 residues pruned to eliminate duplicates Z: 6 3.392 1.770 0.425 0.455 0.600 0.600 N 1.050 Z: 24 14.352 1.853 0.426 0.540 0.957 0.696 CB 1.139 23 residues pruned to eliminate duplicates Z: 16 16.179 1.579 0.774 0.845 0.933 0.867 CB 1.188 15 residues pruned to eliminate duplicates Z: 18 20.107 1.815 1.023 0.808 0.824 0.294 CB 1.233 17 residues pruned to eliminate duplicates Z: 8 13.622 1.891 0.920 0.636 0.857 0.714 CB 1.455 10 residues pruned to eliminate duplicates Z: 7 4.141 1.824 0.264 0.305 0.667 0.333 CB 1.366 7 residues pruned to eliminate duplicates Z: 33 17.515 1.821 0.549 0.522 0.875 0.625 CB 1.227 33 residues pruned to eliminate duplicates Z: 7 3.401 1.422 0.350 0.339 0.833 0.500 CB 1.034 Z: 13 21.382 1.938 0.604 0.932 1.000 0.917 O 1.387 13 residues pruned to eliminate duplicates Z: 14 10.139 1.764 0.753 0.373 0.846 0.308 CB 1.231 Z: 13 13.862 1.796 0.943 0.824 0.833 0.667 CB 1.039 14 residues pruned to eliminate duplicates Z: 16 20.494 1.847 0.968 0.869 0.867 0.667 CB 1.227 16 residues pruned to eliminate duplicates Z: 11 8.476 1.751 0.548 0.358 0.800 0.600 N 1.440 10 residues pruned to eliminate duplicates Z: 16 11.497 1.826 0.594 0.417 0.800 0.400 CB 1.391 12 residues pruned to eliminate duplicates Z: 12 8.876 1.880 0.529 0.511 1.000 0.545 CB 0.921 12 residues pruned to eliminate duplicates Z: 11 9.059 1.973 0.856 0.351 0.600 0.300 CB 1.531 Z: 17 14.406 1.764 0.718 0.888 1.000 1.000 CB 0.856 17 residues pruned to eliminate duplicates Z: 6 4.763 1.891 0.117 0.314 0.800 0.600 CB 1.550 Z: 15 4.326 1.718 0.250 0.275 0.643 0.286 CB 1.080 Z: 12 11.512 1.754 0.732 0.530 0.818 0.636 CB 1.356 Z: 7 4.418 1.778 1.084 0.339 0.500 0.333 CB 1.160 7 residues pruned to eliminate duplicates Z: 10 5.393 1.602 0.393 0.338 0.778 0.333 CB 1.236 Z: 7 2.116 1.500 0.020 0.413 0.667 0.500 CB 0.928 Z: 14 5.795 1.624 0.520 0.219 0.769 0.462 N 1.178 Z: 28 7.979 1.669 0.354 0.342 0.815 0.333 CB 0.990 15 residues pruned to eliminate duplicates Z: 17 12.515 1.803 0.571 0.637 0.812 0.750 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 7.996 1.632 0.638 0.460 0.786 0.286 CB 1.059 7 residues pruned to eliminate duplicates Z: 23 16.101 1.799 0.638 0.525 0.955 0.591 CB 1.191 14 residues pruned to eliminate duplicates Z: 13 10.961 1.722 0.551 0.603 0.917 0.750 CB 1.172 Z: 11 4.033 1.684 0.288 0.196 0.700 0.300 CB 1.207 11 residues pruned to eliminate duplicates Z: 10 13.393 1.746 0.949 0.704 0.889 0.889 CB 1.226 13 residues pruned to eliminate duplicates Z: 8 7.519 1.538 0.616 0.561 0.857 0.714 CB 1.257 Z: 7 7.930 1.774 0.823 0.547 0.667 0.500 CB 1.433 Z: 18 9.153 1.731 0.336 0.415 0.882 0.412 CB 1.190 26 residues pruned to eliminate duplicates Z: 17 19.623 1.730 1.145 0.922 1.000 0.812 CB 0.930 17 residues pruned to eliminate duplicates Z: 21 9.903 1.630 0.417 0.533 0.800 0.650 CB 1.160 22 residues pruned to eliminate duplicates Z: 18 9.658 1.656 0.719 0.460 0.765 0.471 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 7.291 1.589 0.687 0.711 0.833 0.667 O 1.100 Z: 11 6.087 1.810 0.159 0.490 0.900 0.500 CB 1.030 11 residues pruned to eliminate duplicates Z: 20 7.433 1.747 0.489 0.314 0.737 0.474 CB 1.094 20 residues pruned to eliminate duplicates Z: 13 13.825 1.613 0.725 0.741 0.917 0.667 N 1.261 9 residues pruned to eliminate duplicates Z: 6 9.519 1.754 0.852 0.782 0.800 0.600 CB 1.277 Z: 12 10.052 1.849 0.729 0.402 0.818 0.545 CB 1.284 13 residues pruned to eliminate duplicates Z: 18 16.671 1.729 0.689 0.846 0.882 0.706 CB 1.167 Z: 26 16.221 1.722 0.835 0.802 0.880 0.520 CB 0.896 21 residues pruned to eliminate duplicates Z: 12 17.034 1.857 0.693 0.876 0.909 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 7 5.835 1.741 0.962 0.626 0.833 0.833 CB 0.743 Z: 6 2.257 1.501 0.257 0.385 0.600 0.600 CB 1.007 Z: 14 7.742 1.782 0.587 0.336 0.692 0.385 CB 1.312 16 residues pruned to eliminate duplicates Z: 8 8.240 1.879 0.351 0.727 0.857 0.571 CB 1.167 Z: 19 19.191 1.872 0.784 0.558 0.889 0.778 CB 1.440 8 residues pruned to eliminate duplicates Z: 18 23.696 1.849 0.803 0.818 1.000 0.706 CB 1.308 18 residues pruned to eliminate duplicates Z: 14 8.895 1.869 0.639 0.306 0.769 0.385 CB 1.300 14 residues pruned to eliminate duplicates Z: 6 3.422 1.632 0.412 0.768 0.600 0.600 N 0.873 Z: 16 19.525 1.913 0.804 0.677 0.867 0.733 CB 1.432 16 residues pruned to eliminate duplicates Z: 10 13.778 1.757 0.686 0.823 0.889 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 18 17.844 1.859 0.626 0.576 0.941 0.647 CB 1.414 18 residues pruned to eliminate duplicates Z: 17 4.622 1.712 0.250 0.227 0.688 0.438 CB 1.080 Z: 8 3.253 1.751 0.202 0.372 0.714 0.571 CB 0.938 Z: 14 10.688 1.812 0.614 0.400 0.846 0.462 CB 1.331 13 residues pruned to eliminate duplicates Z: 22 9.783 1.815 0.315 0.463 0.905 0.667 CB 1.026 22 residues pruned to eliminate duplicates Z: 7 2.010 1.477 0.015 0.679 0.833 0.500 CB 0.557 Z: 12 5.091 1.595 0.388 0.333 0.636 0.636 CB 1.308 9 residues pruned to eliminate duplicates Z: 22 6.865 1.748 0.387 0.256 0.762 0.476 CB 1.073 22 residues pruned to eliminate duplicates Z: 7 11.108 1.829 0.919 0.511 0.833 0.667 O 1.533 Z: 16 17.012 1.800 0.545 0.914 1.000 1.000 CB 1.117 16 residues pruned to eliminate duplicates Z: 18 24.473 1.826 1.107 0.843 0.941 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 9 3.808 1.597 0.725 0.385 0.625 0.375 CB 0.884 Z: 10 15.439 1.802 0.573 0.767 1.000 1.000 CB 1.433 17 residues pruned to eliminate duplicates Z: 6 7.027 1.721 0.649 0.330 1.000 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 9 5.454 1.656 0.627 0.346 0.625 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 13 10.951 1.724 0.781 0.598 0.917 0.500 CB 1.024 13 residues pruned to eliminate duplicates Z: 10 9.627 1.735 0.952 0.601 0.889 0.667 CB 0.968 Z: 13 22.045 1.888 0.755 0.896 1.000 0.833 O 1.376 13 residues pruned to eliminate duplicates Z: 6 8.013 1.821 0.372 0.660 0.800 0.800 CB 1.545 Z: 12 13.331 1.767 1.028 0.842 0.909 0.727 CB 0.919 12 residues pruned to eliminate duplicates Z: 9 6.823 1.437 0.641 0.654 0.875 0.500 N 1.013 6 residues pruned to eliminate duplicates Z: 7 4.302 1.796 0.184 0.377 0.667 0.500 CB 1.412 Z: 18 20.503 1.801 0.771 0.886 1.000 0.706 CB 1.124 18 residues pruned to eliminate duplicates Z: 18 7.430 1.716 0.337 0.322 0.824 0.471 CB 1.160 18 residues pruned to eliminate duplicates Z: 10 8.216 1.799 0.530 0.470 0.778 0.556 CB 1.319 10 residues pruned to eliminate duplicates Z: 19 15.079 1.647 0.566 0.643 0.944 0.667 CB 1.276 14 residues pruned to eliminate duplicates Z: 8 9.470 1.863 0.477 0.575 0.857 0.429 O 1.411 8 residues pruned to eliminate duplicates Z: 6 2.666 1.668 0.456 0.426 0.600 0.400 CB 0.883 Z: 8 2.852 1.478 0.866 0.210 0.429 0.286 CB 1.284 Z: 10 3.886 1.684 0.325 0.250 0.556 0.222 CB 1.393 Z: 8 2.932 1.561 0.360 0.420 0.714 0.429 CB 0.795 Z: 12 12.050 1.645 0.783 0.646 0.818 0.727 CB 1.321 6 residues pruned to eliminate duplicates Z: 35 14.361 1.811 0.554 0.478 0.765 0.647 CB 1.170 35 residues pruned to eliminate duplicates Z: 14 9.498 1.778 0.710 0.307 0.692 0.538 N 1.550 Z: 11 7.768 1.761 0.614 0.422 0.900 0.600 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 7.826 1.672 0.635 0.867 1.000 0.600 CB 0.936 7 residues pruned to eliminate duplicates Z: 6 3.585 1.514 0.340 0.669 1.000 0.800 CB 0.676 Z: 14 7.600 1.678 0.318 0.332 0.846 0.615 CB 1.353 11 residues pruned to eliminate duplicates Z: 7 8.609 1.550 0.239 0.864 1.000 1.000 CB 1.342 Z: 18 17.964 1.698 0.812 0.890 1.000 0.882 CB 1.019 18 residues pruned to eliminate duplicates Z: 26 9.271 1.650 0.210 0.401 0.920 0.720 CB 1.120 21 residues pruned to eliminate duplicates Z: 12 9.843 1.830 0.643 0.493 0.818 0.636 CB 1.215 11 residues pruned to eliminate duplicates Z: 35 17.263 1.813 0.551 0.540 0.853 0.529 CB 1.187 35 residues pruned to eliminate duplicates Z: 14 13.005 1.898 0.511 0.549 0.769 0.692 CB 1.558 14 residues pruned to eliminate duplicates Z: 22 10.332 1.823 0.358 0.393 0.952 0.524 CB 1.071 22 residues pruned to eliminate duplicates Z: 6 4.484 1.328 0.274 0.735 1.000 0.600 CB 0.960 7 1.949 1.231 0.851 0.302 0.667 0.500 CB 0.653 ? Z: 7 6.417 1.795 0.562 0.482 0.667 0.500 CB 1.427 8 residues pruned to eliminate duplicates Z: 39 20.414 1.882 0.569 0.518 0.842 0.658 CB 1.308 49 residues pruned to eliminate duplicates Z: 16 24.993 1.892 0.883 0.764 1.000 0.867 CB 1.433 15 residues pruned to eliminate duplicates Z: 8 3.702 1.394 0.266 0.350 0.857 0.429 CB 1.089 Z: 17 7.125 1.674 0.628 0.284 0.688 0.438 CB 1.213 Z: 6 3.431 1.613 0.261 0.386 0.800 0.600 CB 1.064 Z: 7 6.540 1.570 0.686 0.402 1.000 0.667 CB 1.118 Z: 7 4.367 1.728 0.712 0.417 0.833 0.333 CB 0.788 Z: 10 5.927 1.749 0.373 0.473 0.778 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 7 4.527 1.669 0.556 0.439 0.667 0.500 N 1.138 Z: 37 20.590 1.894 0.604 0.512 0.861 0.667 CB 1.296 37 residues pruned to eliminate duplicates Z: 6 2.948 1.634 0.258 0.304 0.600 0.400 N 1.329 Z: 17 9.468 1.797 0.386 0.482 0.812 0.688 CB 1.191 17 residues pruned to eliminate duplicates Z: 9 3.380 1.683 0.176 0.277 0.625 0.500 CB 1.243 Z: 6 5.264 1.233 1.219 0.377 1.000 0.400 CB 0.982 6 residues pruned to eliminate duplicates 6 1.793 1.647 0.210 0.100 0.600 0.400 CB 1.118 ? Z: 10 14.454 1.857 0.691 0.602 0.889 0.778 CB 1.567 10 residues pruned to eliminate duplicates Z: 10 5.419 1.664 0.610 0.302 0.667 0.333 N 1.261 10 residues pruned to eliminate duplicates Z: 11 10.797 1.749 0.715 0.729 1.000 0.800 CB 0.926 8 residues pruned to eliminate duplicates Z: 17 8.119 1.750 0.271 0.406 0.875 0.625 CB 1.151 16 residues pruned to eliminate duplicates Z: 6 6.545 1.753 0.354 0.628 1.000 0.800 CB 1.094 Z: 14 8.181 1.640 0.408 0.486 0.846 0.385 CB 1.178 Z: 10 4.099 1.552 0.364 0.466 0.667 0.556 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 8.352 1.710 0.460 0.693 0.889 0.556 CB 1.051 9 residues pruned to eliminate duplicates Z: 18 14.498 1.686 1.012 0.845 0.824 0.471 CB 0.936 Z: 6 7.574 1.753 0.779 0.634 0.800 0.600 CB 1.197 Z: 18 15.346 1.900 0.749 0.487 0.882 0.647 CB 1.286 22 residues pruned to eliminate duplicates Z: 11 3.849 1.579 0.307 0.300 0.700 0.600 CB 1.054 4 residues pruned to eliminate duplicates Z: 20 14.765 1.644 0.674 0.845 0.947 0.789 CB 0.966 18 residues pruned to eliminate duplicates Z: 10 7.058 1.708 0.526 0.462 0.778 0.556 CB 1.207 9 residues pruned to eliminate duplicates Z: 26 10.696 1.734 0.528 0.484 0.720 0.400 CB 1.139 29 residues pruned to eliminate duplicates Z: 17 7.700 1.641 0.223 0.541 0.688 0.438 CB 1.341 8 residues pruned to eliminate duplicates Z: 27 13.429 1.639 0.638 0.365 0.885 0.385 CB 1.283 16 residues pruned to eliminate duplicates Z: 17 16.719 1.844 0.699 0.910 0.938 0.688 CB 1.010 17 residues pruned to eliminate duplicates Z: 11 9.653 1.762 0.748 0.539 0.900 0.500 CB 1.060 17 residues pruned to eliminate duplicates Z: 12 7.077 1.620 0.359 0.464 0.909 0.727 CB 1.106 12 residues pruned to eliminate duplicates Z: 8 2.825 1.555 0.481 0.326 0.571 0.429 O 0.983 Z: 21 16.945 1.766 0.771 0.842 0.900 0.850 CB 1.004 21 residues pruned to eliminate duplicates Z: 30 9.924 1.661 0.329 0.406 0.897 0.517 CB 1.028 27 residues pruned to eliminate duplicates Z: 15 10.459 1.749 0.434 0.534 0.786 0.286 CB 1.372 21 residues pruned to eliminate duplicates Z: 6 4.310 1.746 -0.151 0.589 1.000 0.200 O 1.194 Z: 29 10.680 1.763 0.280 0.370 0.821 0.500 CB 1.251 29 residues pruned to eliminate duplicates Z: 7 3.725 1.497 0.318 0.456 0.833 0.500 CB 0.968 Z: 17 15.557 1.728 1.001 0.851 0.875 0.625 CB 0.952 17 residues pruned to eliminate duplicates Z: 6 6.371 1.217 0.937 0.674 1.000 0.600 CA 1.029 Z: 11 4.263 1.725 0.157 0.329 0.800 0.500 CB 1.019 11 residues pruned to eliminate duplicates Z: 13 18.914 1.904 0.601 0.891 1.000 0.833 O 1.288 13 residues pruned to eliminate duplicates Z: 14 5.530 1.577 0.249 0.383 0.923 0.308 CB 0.955 Z: 11 8.235 1.682 0.239 0.647 0.800 0.800 CB 1.361 10 residues pruned to eliminate duplicates Z: 11 8.325 1.722 0.796 0.395 0.800 0.400 CB 1.188 5 residues pruned to eliminate duplicates Z: 22 8.107 1.621 0.598 0.435 0.762 0.476 CB 0.959 Z: 8 5.041 1.501 0.326 0.649 0.857 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 21 16.146 1.735 0.694 0.851 0.950 0.750 CB 0.957 21 residues pruned to eliminate duplicates Z: 15 18.886 1.812 0.723 0.819 0.857 0.643 O 1.431 15 residues pruned to eliminate duplicates Z: 9 3.536 1.480 0.162 0.331 0.875 0.375 N 0.999 9 residues pruned to eliminate duplicates Z: 14 16.907 1.857 0.663 0.867 0.846 0.769 CB 1.313 14 residues pruned to eliminate duplicates Z: 11 5.106 1.619 0.256 0.453 0.800 0.400 CB 1.041 11 residues pruned to eliminate duplicates Z: 15 11.718 1.844 0.760 0.412 0.786 0.429 CB 1.346 12 residues pruned to eliminate duplicates Z: 10 12.003 1.779 0.544 0.594 1.000 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 21 9.217 1.709 0.510 0.356 0.900 0.550 CB 1.037 18 residues pruned to eliminate duplicates Z: 10 10.316 1.678 0.692 0.607 0.889 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 3.701 1.498 0.422 0.289 0.667 0.444 N 1.101 Z: 16 8.540 1.808 0.476 0.321 0.800 0.467 CB 1.258 14 residues pruned to eliminate duplicates Z: 8 3.493 1.552 0.351 0.382 0.571 0.429 N 1.249 Z: 15 14.032 1.598 0.826 0.768 0.929 0.571 CB 1.092 15 residues pruned to eliminate duplicates Z: 19 9.009 1.701 0.384 0.369 0.833 0.556 CB 1.246 Z: 8 2.237 1.649 0.234 0.356 0.714 0.571 CB 0.680 Z: 7 12.067 1.977 0.943 0.388 0.833 0.500 CB 1.733 Z: 26 16.796 1.747 0.684 0.493 0.880 0.560 CB 1.308 26 residues pruned to eliminate duplicates Z: 7 3.090 1.615 0.254 0.392 0.833 0.500 CB 0.838 Z: 12 13.915 1.722 0.653 0.733 0.909 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 6 4.363 1.508 -0.229 0.767 1.000 0.800 O 1.324 Z: 15 4.864 1.644 0.598 0.257 0.643 0.429 CB 1.016 15 residues pruned to eliminate duplicates Z: 11 5.137 1.627 0.448 0.420 0.900 0.500 CB 0.832 Z: 7 2.417 1.622 0.572 0.344 0.500 0.500 CB 0.917 Z: 9 4.611 1.670 0.251 0.556 0.750 0.500 CB 0.985 Z: 7 2.506 1.698 -0.086 0.359 0.667 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 16 9.590 1.710 0.496 0.630 0.800 0.667 CB 1.071 16 residues pruned to eliminate duplicates Z: 7 11.097 1.747 0.289 0.859 1.000 1.000 O 1.482 7 residues pruned to eliminate duplicates Z: 7 2.971 1.486 0.425 0.510 0.833 0.333 CB 0.680 Z: 7 3.929 1.348 0.474 0.677 0.833 0.667 CB 0.823 Z: 10 9.186 1.762 0.382 0.556 0.889 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 11 15.784 1.654 0.985 0.868 1.000 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 21 13.964 1.760 0.591 0.563 0.750 0.700 O 1.398 21 residues pruned to eliminate duplicates Z: 19 15.066 1.753 0.738 0.503 0.889 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 20 10.192 1.727 0.619 0.369 0.842 0.474 CB 1.144 20 residues pruned to eliminate duplicates Z: 21 10.810 1.740 0.502 0.426 0.850 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 16 15.605 1.731 1.003 0.895 1.000 0.800 CB 0.833 16 residues pruned to eliminate duplicates Z: 17 17.116 1.852 0.619 0.868 0.875 0.688 CB 1.193 17 residues pruned to eliminate duplicates Z: 17 10.472 1.649 0.477 0.837 0.938 0.750 CB 0.857 17 residues pruned to eliminate duplicates Z: 7 9.475 1.763 0.450 0.575 1.000 0.833 CB 1.408 7 residues pruned to eliminate duplicates Z: 18 6.312 1.782 0.468 0.268 0.706 0.235 CB 1.079 31 residues pruned to eliminate duplicates Z: 6 4.021 1.343 0.390 0.745 0.800 0.800 O 0.967 Z: 10 8.232 1.701 0.308 0.579 0.778 0.556 CB 1.469 10 residues pruned to eliminate duplicates 8 1.563 1.378 0.109 0.213 0.571 0.286 CB 0.949 ? Z: 24 17.503 1.919 0.504 0.516 0.870 0.696 CB 1.432 24 residues pruned to eliminate duplicates 7 1.951 1.501 0.283 0.241 0.500 0.333 N 1.116 ? Z: 6 2.780 1.398 0.851 0.373 0.600 0.400 CB 0.917 Z: 11 9.100 1.753 0.484 0.318 0.900 0.400 CA 1.503 11 residues pruned to eliminate duplicates Z: 16 13.259 1.771 0.442 0.547 0.933 0.733 CB 1.372 16 residues pruned to eliminate duplicates Z: 8 3.744 1.492 0.376 0.219 0.714 0.286 CB 1.343 Z: 28 11.110 1.685 0.731 0.257 0.704 0.259 CB 1.376 46 residues pruned to eliminate duplicates Z: 6 4.743 1.432 0.725 0.651 0.800 0.600 CB 0.933 Z: 10 3.270 1.586 0.116 0.413 0.778 0.556 CB 0.867 Z: 20 19.711 1.809 0.895 0.913 1.000 0.789 CB 0.934 35 residues pruned to eliminate duplicates Z: 6 2.206 1.600 0.345 0.322 0.600 0.400 CB 0.930 Z: 7 4.837 1.646 0.363 0.444 0.833 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 2.749 1.578 0.002 0.605 0.833 0.667 CB 0.771 Z: 14 10.599 1.811 0.769 0.300 0.846 0.462 O 1.357 11 residues pruned to eliminate duplicates Z: 16 8.866 1.726 0.384 0.526 0.867 0.533 CB 1.077 16 residues pruned to eliminate duplicates Z: 6 4.220 1.244 0.436 0.851 1.000 0.800 CB 0.782 Z: 7 4.551 1.290 0.619 0.712 0.833 0.667 CB 0.881 Z: 8 2.117 1.455 0.603 0.186 0.429 0.286 N 1.167 Z: 10 4.260 1.537 0.040 0.362 0.889 0.444 CB 1.159 Z: 17 6.538 1.766 0.335 0.380 0.750 0.500 CB 1.051 17 residues pruned to eliminate duplicates Z: 6 8.202 1.628 0.871 0.544 0.800 0.400 C 1.441 Z: 19 13.928 1.628 0.890 0.857 0.833 0.444 CB 0.944 19 residues pruned to eliminate duplicates Z: 34 15.474 1.790 0.653 0.483 0.727 0.485 CB 1.274 51 residues pruned to eliminate duplicates Z: 7 10.113 1.701 0.969 0.589 0.833 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 6 3.633 1.490 0.254 0.252 1.000 0.600 N 1.157 Z: 22 7.525 1.744 0.184 0.451 0.810 0.429 CB 1.033 22 residues pruned to eliminate duplicates Z: 10 4.048 1.706 0.435 0.520 0.778 0.778 CB 0.695 10 residues pruned to eliminate duplicates Z: 9 5.753 1.527 0.486 0.566 0.750 0.750 CB 1.122 Z: 15 10.045 1.712 0.658 0.553 0.786 0.571 CB 1.143 15 residues pruned to eliminate duplicates Z: 7 2.213 1.660 -0.012 0.387 1.000 0.500 CB 0.621 Z: 9 4.198 1.629 0.399 0.281 0.750 0.500 CB 1.112 10 residues pruned to eliminate duplicates Z: 6 7.976 1.642 0.825 0.607 0.800 0.600 O 1.344 5 residues pruned to eliminate duplicates Z: 6 5.917 1.548 0.517 0.647 1.000 0.600 CB 0.982 Z: 19 9.682 1.746 0.436 0.411 0.833 0.611 CB 1.199 19 residues pruned to eliminate duplicates Z: 6 5.350 1.547 0.480 0.481 0.800 0.200 O 1.331 Z: 14 6.159 1.680 0.190 0.295 0.846 0.462 O 1.270 14 residues pruned to eliminate duplicates Z: 6 2.108 1.457 0.442 0.384 0.800 0.000 CB 0.635 Z: 6 6.665 1.681 0.393 0.621 1.000 0.800 CB 1.136 7 residues pruned to eliminate duplicates Z: 11 7.439 1.592 0.768 0.511 0.800 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 6 4.634 1.574 0.569 0.584 0.800 0.400 O 0.968 Z: 10 3.438 1.588 0.096 0.385 0.889 0.444 CB 0.838 Z: 8 3.147 1.572 0.509 0.617 0.571 0.429 CB 0.785 8 residues pruned to eliminate duplicates Z: 18 12.179 1.820 0.526 0.541 0.824 0.706 CB 1.241 18 residues pruned to eliminate duplicates Z: 9 10.176 1.724 0.408 0.676 0.875 0.750 CB 1.441 9 residues pruned to eliminate duplicates Z: 18 6.167 1.687 0.408 0.316 0.647 0.471 CB 1.194 18 residues pruned to eliminate duplicates Z: 8 4.888 1.617 0.093 0.652 0.857 0.714 CB 1.059 Z: 6 2.919 1.500 0.121 0.399 0.800 0.600 CB 1.079 Z: 9 3.711 1.493 0.330 0.285 0.750 0.375 CB 1.121 8 1.740 1.634 0.199 0.203 0.429 0.286 CB 1.113 ? Z: 22 15.830 1.696 1.004 0.877 1.000 0.333 CB 0.738 30 residues pruned to eliminate duplicates Z: 9 5.201 1.310 0.999 0.321 1.000 0.750 N 0.856 Z: 21 12.082 1.718 0.707 0.509 0.850 0.550 CB 1.074 19 residues pruned to eliminate duplicates Z: 11 9.086 1.769 0.314 0.682 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 4.951 1.629 0.171 0.643 0.875 0.750 CB 0.918 10 residues pruned to eliminate duplicates Z: 8 6.371 1.769 0.465 0.351 0.857 0.571 CB 1.273 Z: 8 2.572 1.519 0.547 0.248 0.571 0.286 N 0.968 Z: 7 3.445 1.572 0.346 0.358 0.667 0.333 O 1.162 Z: 8 3.483 1.373 0.113 0.363 0.857 0.571 N 1.165 Z: 25 10.719 1.749 0.645 0.371 0.792 0.458 CB 1.103 21 residues pruned to eliminate duplicates Z: 25 13.797 1.761 0.884 0.352 0.792 0.458 CB 1.258 43 residues pruned to eliminate duplicates Z: 24 11.972 1.696 0.589 0.480 0.870 0.478 CB 1.088 24 residues pruned to eliminate duplicates Z: 16 5.605 1.744 0.272 0.361 0.667 0.533 CB 1.137 15 residues pruned to eliminate duplicates Z: 10 4.793 1.645 0.244 0.381 0.667 0.333 CB 1.329 Z: 10 4.854 1.732 0.561 0.363 0.778 0.333 CB 0.892 10 residues pruned to eliminate duplicates Z: 8 2.488 1.568 0.301 0.347 0.571 0.286 CB 0.952 5 residues pruned to eliminate duplicates Z: 22 7.062 1.645 0.209 0.400 0.810 0.476 CB 1.064 22 residues pruned to eliminate duplicates Z: 6 2.468 1.694 -0.153 0.484 1.000 0.800 CB 0.782 6 1.827 1.493 0.570 0.301 0.400 0.400 N 1.088 ? Z: 16 6.133 1.596 0.119 0.521 0.933 0.600 CB 0.930 Z: 13 12.646 1.767 0.406 0.513 1.000 0.667 O 1.451 13 residues pruned to eliminate duplicates Z: 11 9.508 1.635 0.636 0.662 1.000 0.700 CB 0.967 Z: 11 10.931 1.848 0.460 0.641 1.000 0.600 CB 1.123 10 residues pruned to eliminate duplicates Z: 8 3.370 1.348 0.506 0.335 0.714 0.571 CB 1.052 4 residues pruned to eliminate duplicates Z: 17 4.332 1.632 0.058 0.282 0.750 0.250 CB 1.070 17 residues pruned to eliminate duplicates Z: 19 13.529 1.747 1.037 0.812 0.778 0.389 CB 0.879 19 residues pruned to eliminate duplicates Z: 23 9.796 1.608 0.575 0.374 0.818 0.500 CB 1.154 31 residues pruned to eliminate duplicates Z: 6 3.568 1.469 0.293 0.493 0.800 0.600 N 1.057 6 residues pruned to eliminate duplicates Z: 21 7.175 1.635 0.693 0.236 0.750 0.400 CB 1.049 21 residues pruned to eliminate duplicates Z: 10 8.001 1.687 0.619 0.390 0.778 0.556 CB 1.411 10 residues pruned to eliminate duplicates Z: 7 3.810 1.460 0.354 0.450 1.000 0.667 CB 0.828 Z: 14 3.442 1.348 0.334 0.319 0.769 0.308 CB 0.843 Z: 19 7.276 1.609 0.495 0.419 0.833 0.389 CB 0.932 18 residues pruned to eliminate duplicates Z: 11 5.041 1.717 0.333 0.370 0.700 0.400 CB 1.143 4 residues pruned to eliminate duplicates Z: 7 7.171 1.731 0.525 0.490 0.833 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 3.061 1.481 0.343 0.558 0.625 0.500 CB 0.823 Z: 8 8.065 1.726 0.464 0.655 0.857 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 11 7.061 1.458 0.636 0.468 1.000 0.600 CB 0.967 8 residues pruned to eliminate duplicates Z: 12 9.983 1.654 0.713 0.784 0.818 0.636 CB 1.012 12 residues pruned to eliminate duplicates Z: 6 2.993 1.506 0.398 0.201 0.800 0.600 N 1.134 Z: 7 5.677 1.463 0.238 0.698 0.833 0.833 CB 1.282 6 residues pruned to eliminate duplicates Z: 16 12.163 1.787 0.391 0.602 0.867 0.667 CB 1.323 16 residues pruned to eliminate duplicates Z: 15 6.953 1.667 0.330 0.432 0.857 0.429 CB 1.050 13 residues pruned to eliminate duplicates Z: 11 16.515 1.928 0.698 0.876 1.000 0.900 CB 1.160 12 residues pruned to eliminate duplicates Z: 6 2.038 1.511 0.046 0.481 1.000 0.600 CB 0.588 Z: 10 3.752 1.559 0.434 0.187 0.667 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 5.325 1.693 0.309 0.566 0.778 0.556 CB 0.966 Z: 8 5.304 1.568 0.199 0.444 0.857 0.714 O 1.317 Z: 9 4.335 1.666 0.234 0.309 0.750 0.250 CB 1.229 5 residues pruned to eliminate duplicates Z: 16 6.736 1.705 0.308 0.402 0.733 0.400 CB 1.180 Z: 11 4.250 1.613 0.300 0.476 0.700 0.600 CB 0.938 11 residues pruned to eliminate duplicates Z: 6 2.577 1.459 0.591 0.780 1.000 0.800 CB 0.388 6 residues pruned to eliminate duplicates Z: 7 3.500 1.438 0.413 0.501 0.833 0.667 CB 0.842 Z: 9 6.658 1.798 1.038 0.419 0.625 0.500 CB 1.118 Z: 14 7.799 1.629 0.372 0.392 0.846 0.308 N 1.283 14 residues pruned to eliminate duplicates Z: 18 12.487 1.780 0.673 0.434 0.824 0.529 CB 1.322 18 residues pruned to eliminate duplicates Z: 6 4.479 1.644 0.376 0.746 1.000 0.600 CB 0.710 3 residues pruned to eliminate duplicates Z: 20 13.815 1.686 1.001 0.786 0.789 0.526 CB 0.925 20 residues pruned to eliminate duplicates Z: 18 12.412 1.750 0.659 0.392 0.765 0.529 CB 1.520 15 residues pruned to eliminate duplicates Z: 7 3.494 1.528 0.343 0.622 1.000 1.000 CB 0.619 4 residues pruned to eliminate duplicates Z: 6 4.623 1.169 0.578 0.825 1.000 1.000 N 0.846 Z: 16 10.004 1.677 0.249 0.605 0.933 0.533 CB 1.196 16 residues pruned to eliminate duplicates Z: 10 4.179 1.606 -0.018 0.586 1.000 0.667 CB 0.814 5 residues pruned to eliminate duplicates Z: 8 3.955 1.639 0.210 0.406 0.714 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 3.175 1.385 0.550 0.453 0.600 0.600 O 1.156 Z: 6 2.536 1.624 0.042 0.299 0.800 0.400 CB 1.049 532 residues left after pruning, divided into chains as follows: A: 6 B: 18 C: 19 D: 18 E: 13 F: 20 G: 33 H: 18 I: 42 J: 6 K: 17 L: 6 M: 32 N: 17 O: 12 P: 7 Q: 7 R: 9 S: 13 T: 15 U: 72 V: 23 W: 12 X: 14 Y: 20 Z: 10 Z: 12 Z: 32 Z: 9 CC for partial structure against native data = 35.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.643, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.904, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.920, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.924, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.929, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.930, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.931, Connect. = 0.819 for dens.mod. cycle 9 = 0.300, Contrast = 0.930, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2434 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 592 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 26.784 2.102 0.866 0.855 1.000 0.750 CB 1.259 B: 7 11.196 2.082 0.734 0.694 0.833 0.667 CB 1.273 C: 6 13.198 1.981 0.812 0.621 1.000 0.800 O 1.467 D: 9 16.650 2.107 0.567 0.712 0.875 0.750 CB 1.681 E: 17 23.819 2.107 0.867 0.679 0.938 0.875 CB 1.369 F: 15 14.486 1.928 0.541 0.910 1.000 0.929 CB 0.924 G: 15 12.233 2.091 0.579 0.578 0.929 0.857 CB 0.989 H: 17 21.174 1.931 0.754 0.869 0.938 0.750 CB 1.217 I: 31 12.301 1.931 0.582 0.297 0.733 0.433 CB 1.258 J: 16 29.909 2.128 0.776 0.926 1.000 0.933 CB 1.433 17 residues pruned to eliminate duplicates K: 16 29.043 2.133 0.934 0.949 1.000 0.933 CB 1.255 16 residues pruned to eliminate duplicates L: 27 18.972 1.904 0.640 0.407 0.885 0.423 CB 1.486 M: 17 23.706 2.041 0.925 0.892 1.000 0.750 CB 1.084 17 residues pruned to eliminate duplicates N: 8 9.965 2.010 0.185 0.566 0.857 0.714 N 1.732 O: 10 8.296 1.818 0.393 0.672 0.889 0.778 CB 1.048 8 residues pruned to eliminate duplicates P: 16 17.151 2.040 0.613 0.582 0.933 0.533 CB 1.333 15 residues pruned to eliminate duplicates Q: 14 10.873 1.883 0.588 0.576 0.846 0.538 CB 1.108 R: 14 12.054 2.061 0.476 0.555 0.846 0.692 CB 1.231 14 residues pruned to eliminate duplicates S: 13 16.864 1.977 0.556 0.557 1.000 0.667 CB 1.497 9 residues pruned to eliminate duplicates T: 8 9.493 1.836 0.220 0.660 0.857 0.429 N 1.611 8 residues pruned to eliminate duplicates U: 18 30.890 2.041 0.821 0.896 1.000 0.824 CB 1.444 V: 19 18.172 2.045 0.709 0.618 0.833 0.667 CB 1.315 19 residues pruned to eliminate duplicates W: 32 26.380 1.994 0.786 0.551 0.871 0.645 CB 1.453 47 residues pruned to eliminate duplicates X: 21 19.383 1.978 0.398 0.929 1.000 0.900 CB 1.096 Y: 15 8.076 1.872 0.661 0.378 0.786 0.571 CB 1.005 15 residues pruned to eliminate duplicates Z: 21 14.517 1.938 0.483 0.398 0.900 0.500 CB 1.397 19 residues pruned to eliminate duplicates Z: 6 2.806 1.621 0.442 0.498 0.600 0.400 CB 0.897 Z: 8 6.620 1.910 0.586 0.574 0.714 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 21 15.669 1.935 0.388 0.889 0.900 0.800 CB 1.044 21 residues pruned to eliminate duplicates Z: 10 5.325 1.785 0.201 0.260 0.778 0.333 CB 1.400 Z: 37 21.274 1.970 0.596 0.567 0.917 0.556 CB 1.153 22 residues pruned to eliminate duplicates Z: 16 13.618 2.048 0.739 0.572 0.933 0.667 CB 0.987 16 residues pruned to eliminate duplicates Z: 10 7.514 1.774 0.628 0.493 0.778 0.556 CB 1.123 Z: 31 26.084 2.019 0.769 0.564 0.900 0.600 CB 1.393 31 residues pruned to eliminate duplicates Z: 30 23.897 2.103 0.727 0.616 0.931 0.759 CB 1.176 30 residues pruned to eliminate duplicates Z: 14 9.531 1.774 0.487 0.356 0.846 0.385 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 6.121 1.909 0.335 0.338 0.667 0.444 CB 1.433 8 residues pruned to eliminate duplicates Z: 18 23.897 1.886 0.961 0.898 1.000 0.824 CB 1.122 18 residues pruned to eliminate duplicates Z: 15 10.955 1.842 0.361 0.634 1.000 0.929 CB 1.030 Z: 20 24.591 1.908 0.862 0.867 0.947 0.263 CB 1.226 20 residues pruned to eliminate duplicates Z: 18 30.701 2.040 0.847 0.915 0.941 0.765 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 25.952 2.105 0.900 0.830 1.000 0.812 CB 1.220 17 residues pruned to eliminate duplicates Z: 20 8.351 1.856 0.648 0.312 0.579 0.368 N 1.333 Z: 17 25.493 1.922 0.809 0.886 1.000 0.938 CB 1.322 17 residues pruned to eliminate duplicates Z: 15 23.061 1.919 0.826 0.840 0.929 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 19 27.535 2.093 0.898 0.828 1.000 0.556 CB 1.230 19 residues pruned to eliminate duplicates Z: 29 19.445 1.764 0.682 0.594 0.893 0.643 CB 1.268 Z: 22 13.114 2.084 0.484 0.507 0.905 0.762 CB 1.016 24 residues pruned to eliminate duplicates Z: 17 16.259 1.937 0.976 0.497 0.812 0.500 CB 1.311 Z: 11 13.348 2.127 0.539 0.612 0.900 0.800 CB 1.288 13 residues pruned to eliminate duplicates Z: 19 32.617 2.018 0.745 0.878 1.000 0.778 CB 1.585 33 residues pruned to eliminate duplicates Z: 8 3.351 1.831 0.135 0.495 0.714 0.571 CB 0.858 Z: 17 10.300 1.685 0.814 0.522 0.812 0.562 CB 1.014 Z: 17 8.562 1.940 0.668 0.400 0.812 0.312 CB 0.905 12 residues pruned to eliminate duplicates Z: 12 6.563 1.766 0.253 0.440 0.818 0.545 CB 1.163 20 residues pruned to eliminate duplicates Z: 14 5.211 1.715 0.291 0.340 0.692 0.462 CB 1.122 Z: 13 11.543 1.871 0.397 0.784 0.917 0.750 CB 1.084 13 residues pruned to eliminate duplicates Z: 17 12.535 1.906 0.577 0.428 0.812 0.438 CB 1.383 17 residues pruned to eliminate duplicates Z: 9 8.497 1.815 1.012 0.527 0.750 0.750 CB 1.068 Z: 17 9.114 1.790 0.643 0.473 0.812 0.500 CB 0.981 22 residues pruned to eliminate duplicates Z: 12 6.718 1.608 0.539 0.445 0.727 0.455 CB 1.191 Z: 7 3.634 1.509 0.764 0.263 0.667 0.500 N 1.095 Z: 16 13.085 1.860 0.576 0.488 0.800 0.667 CB 1.458 16 residues pruned to eliminate duplicates Z: 24 19.389 1.944 0.759 0.468 0.826 0.478 CB 1.478 24 residues pruned to eliminate duplicates Z: 8 4.067 1.676 0.616 0.374 0.571 0.286 O 1.137 Z: 15 14.780 1.964 0.465 0.921 1.000 1.000 CB 0.966 16 residues pruned to eliminate duplicates Z: 9 12.286 1.816 0.756 0.671 1.000 0.625 CB 1.163 10 residues pruned to eliminate duplicates Z: 22 13.480 1.914 0.320 0.323 0.952 0.381 CB 1.486 21 residues pruned to eliminate duplicates Z: 8 3.208 1.899 0.096 0.441 0.857 0.571 CB 0.723 Z: 18 30.225 1.965 0.880 0.895 1.000 0.588 CB 1.423 18 residues pruned to eliminate duplicates Z: 9 4.711 1.874 0.152 0.461 0.625 0.500 CB 1.284 Z: 14 11.745 1.892 0.542 0.634 0.923 0.846 CB 1.066 15 residues pruned to eliminate duplicates Z: 18 7.102 1.691 0.388 0.391 0.882 0.471 CB 0.933 16 residues pruned to eliminate duplicates Z: 31 26.207 2.075 0.855 0.604 0.933 0.733 CB 1.206 29 residues pruned to eliminate duplicates Z: 8 5.855 1.833 0.660 0.358 0.714 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 4.612 1.818 0.299 0.363 0.667 0.667 CB 1.386 Z: 16 13.626 1.900 0.614 0.428 0.867 0.667 CB 1.428 23 residues pruned to eliminate duplicates Z: 19 16.810 1.970 0.432 0.869 1.000 0.778 CB 1.026 19 residues pruned to eliminate duplicates Z: 13 7.463 1.786 0.367 0.468 0.833 0.250 CB 1.094 13 residues pruned to eliminate duplicates Z: 8 4.405 1.571 0.524 0.567 0.714 0.571 CB 0.912 Z: 10 3.405 1.669 0.629 0.190 0.667 0.222 CB 0.908 Z: 15 10.382 1.796 0.602 0.531 0.857 0.571 CB 1.091 16 residues pruned to eliminate duplicates Z: 14 24.658 2.007 0.650 0.896 1.000 0.923 CB 1.479 14 residues pruned to eliminate duplicates Z: 9 6.588 1.422 0.529 0.719 1.000 0.625 CB 0.879 Z: 15 8.697 1.933 0.353 0.412 0.857 0.643 CB 1.137 15 residues pruned to eliminate duplicates Z: 9 8.553 1.743 0.352 0.621 1.000 0.625 CB 1.144 14 residues pruned to eliminate duplicates Z: 29 18.954 2.049 0.699 0.487 0.857 0.643 CB 1.216 19 residues pruned to eliminate duplicates Z: 21 28.863 1.837 0.711 0.913 1.000 0.750 CB 1.453 21 residues pruned to eliminate duplicates Z: 21 8.602 1.770 0.574 0.416 0.700 0.500 CB 1.078 Z: 12 8.398 1.846 0.203 0.490 1.000 0.455 CB 1.153 11 residues pruned to eliminate duplicates Z: 14 10.070 1.902 0.587 0.450 0.692 0.538 CB 1.407 14 residues pruned to eliminate duplicates Z: 8 5.118 1.660 0.698 0.297 0.714 0.714 N 1.206 Z: 18 20.171 1.825 0.871 0.905 0.941 0.529 CB 1.084 Z: 10 4.885 1.714 0.598 0.602 0.889 0.778 CB 0.607 Z: 9 5.326 1.646 0.240 0.736 0.875 0.625 CB 0.853 Z: 13 16.331 1.841 0.799 0.622 0.917 0.667 CB 1.383 8 residues pruned to eliminate duplicates Z: 18 10.688 1.733 0.421 0.645 0.941 0.647 CB 0.977 17 residues pruned to eliminate duplicates Z: 19 14.871 1.873 0.602 0.502 0.889 0.778 CB 1.312 Z: 9 3.265 1.576 0.317 0.447 0.625 0.500 CB 0.940 Z: 14 14.190 2.027 0.396 0.878 1.000 0.769 CB 1.009 14 residues pruned to eliminate duplicates Z: 17 23.679 1.989 0.763 0.897 0.938 0.438 CB 1.288 17 residues pruned to eliminate duplicates Z: 20 26.187 1.989 1.081 0.912 0.947 0.737 CB 1.085 21 residues pruned to eliminate duplicates Z: 9 11.748 1.857 0.502 0.444 1.000 0.625 N 1.577 9 residues pruned to eliminate duplicates Z: 21 10.076 1.875 0.502 0.270 0.750 0.350 CB 1.386 10 residues pruned to eliminate duplicates Z: 20 26.952 1.915 0.761 0.848 0.947 0.789 CB 1.435 19 residues pruned to eliminate duplicates Z: 12 8.630 1.796 0.550 0.544 0.727 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 8 6.303 1.668 0.714 0.425 0.857 0.286 CB 1.051 Z: 17 17.338 1.753 0.783 0.679 0.875 0.688 CB 1.344 17 residues pruned to eliminate duplicates Z: 9 5.702 1.855 0.137 0.484 0.750 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 19 28.623 1.932 0.886 0.851 0.944 0.611 CB 1.451 18 residues pruned to eliminate duplicates Z: 31 18.882 2.075 0.590 0.483 0.967 0.633 CB 1.100 31 residues pruned to eliminate duplicates Z: 6 2.820 1.891 0.803 0.368 0.600 0.600 CB 0.710 Z: 20 12.473 1.978 0.458 0.477 0.842 0.684 CB 1.205 20 residues pruned to eliminate duplicates Z: 19 12.094 1.960 0.491 0.420 0.889 0.556 CB 1.193 17 residues pruned to eliminate duplicates Z: 7 4.276 1.957 0.401 0.407 0.667 0.667 CB 1.053 Z: 25 12.397 2.023 0.536 0.300 0.792 0.417 CB 1.286 25 residues pruned to eliminate duplicates Z: 11 19.401 2.020 0.645 0.726 1.000 0.900 CB 1.506 11 residues pruned to eliminate duplicates Z: 13 12.927 1.878 0.650 0.624 0.917 0.583 CB 1.169 Z: 17 13.510 1.938 0.285 0.533 0.938 0.562 CB 1.401 17 residues pruned to eliminate duplicates Z: 8 2.262 1.479 0.484 0.445 0.429 0.286 CB 0.962 Z: 12 5.080 1.718 0.405 0.327 0.727 0.455 CB 1.055 Z: 13 6.061 1.822 0.276 0.215 0.833 0.500 CB 1.263 Z: 10 3.937 1.705 0.572 0.257 0.556 0.222 N 1.164 Z: 15 18.120 1.858 0.726 0.673 0.857 0.714 CB 1.502 15 residues pruned to eliminate duplicates Z: 10 18.997 1.889 0.670 0.858 1.000 0.889 CB 1.478 10 residues pruned to eliminate duplicates Z: 18 32.973 1.988 1.018 0.919 1.000 0.588 CB 1.405 18 residues pruned to eliminate duplicates Z: 21 11.421 2.070 0.373 0.447 0.900 0.550 CB 1.054 21 residues pruned to eliminate duplicates Z: 14 14.177 1.923 0.548 0.413 0.923 0.385 CB 1.568 14 residues pruned to eliminate duplicates Z: 17 15.825 1.880 0.420 0.941 1.000 0.875 CB 1.028 16 residues pruned to eliminate duplicates Z: 15 8.004 1.869 0.349 0.502 0.714 0.429 CB 1.186 15 residues pruned to eliminate duplicates Z: 50 19.839 2.019 0.535 0.379 0.857 0.531 CB 1.214 50 residues pruned to eliminate duplicates Z: 17 6.496 1.731 0.299 0.393 0.688 0.375 CB 1.176 17 residues pruned to eliminate duplicates Z: 8 5.475 1.765 0.301 0.407 0.857 0.429 CB 1.159 Z: 17 16.217 1.865 0.656 0.887 0.938 0.875 CB 1.010 18 residues pruned to eliminate duplicates Z: 15 8.582 1.874 0.320 0.404 0.857 0.286 CB 1.196 15 residues pruned to eliminate duplicates Z: 11 10.869 1.749 0.678 0.612 0.900 0.400 CB 1.171 8 residues pruned to eliminate duplicates Z: 15 7.092 1.626 0.734 0.274 0.643 0.357 CB 1.352 Z: 13 6.116 1.745 0.162 0.372 0.750 0.500 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 3.570 1.749 0.125 0.346 0.714 0.429 CB 1.135 Z: 44 19.296 1.888 0.649 0.505 0.791 0.395 CB 1.189 48 residues pruned to eliminate duplicates Z: 37 18.255 1.891 0.730 0.489 0.750 0.611 CB 1.253 36 residues pruned to eliminate duplicates Z: 13 4.888 1.688 0.611 0.167 0.667 0.333 CB 1.166 Z: 23 8.140 1.787 0.252 0.371 0.818 0.409 CB 1.089 10 residues pruned to eliminate duplicates Z: 18 30.328 2.043 0.851 0.903 0.941 0.824 CB 1.473 18 residues pruned to eliminate duplicates Z: 19 10.574 1.653 0.439 0.366 0.889 0.444 N 1.361 13 residues pruned to eliminate duplicates Z: 7 11.277 1.758 0.646 0.761 0.833 0.667 CB 1.514 Z: 13 6.954 1.693 0.225 0.347 0.833 0.333 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 7.780 1.729 0.359 0.503 0.875 0.625 CB 1.334 13 residues pruned to eliminate duplicates Z: 18 10.186 1.790 0.482 0.428 0.882 0.529 CB 1.138 18 residues pruned to eliminate duplicates Z: 12 9.509 1.818 0.470 0.371 0.909 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 9 4.989 1.668 0.501 0.462 0.750 0.625 CB 0.977 9 residues pruned to eliminate duplicates Z: 10 11.477 1.813 0.300 0.606 1.000 0.778 CB 1.467 10 residues pruned to eliminate duplicates Z: 30 24.443 2.106 0.801 0.631 0.931 0.793 CB 1.136 30 residues pruned to eliminate duplicates Z: 7 7.391 1.847 0.448 0.399 0.833 0.333 CB 1.505 Z: 13 19.947 1.871 0.595 0.769 1.000 0.833 N 1.520 13 residues pruned to eliminate duplicates Z: 7 5.380 1.745 0.015 0.762 1.000 0.667 CB 0.982 Z: 6 6.316 1.426 0.700 0.683 0.800 0.800 C 1.231 Z: 21 21.642 1.962 0.835 0.897 0.950 0.800 CB 1.013 21 residues pruned to eliminate duplicates Z: 15 6.987 1.703 0.474 0.376 0.714 0.429 CB 1.188 Z: 9 4.177 1.585 0.270 0.568 0.875 0.500 CB 0.785 4 residues pruned to eliminate duplicates Z: 20 6.549 1.759 0.278 0.288 0.737 0.474 CB 1.151 20 residues pruned to eliminate duplicates Z: 14 7.420 1.937 0.362 0.448 0.769 0.692 CB 1.071 14 residues pruned to eliminate duplicates Z: 10 5.025 1.859 0.477 0.419 0.778 0.333 CB 0.853 Z: 36 15.726 1.866 0.607 0.408 0.800 0.400 CB 1.221 36 residues pruned to eliminate duplicates Z: 18 27.704 2.007 0.835 0.876 0.941 0.765 CB 1.410 18 residues pruned to eliminate duplicates Z: 11 11.676 1.743 0.673 0.641 0.900 0.800 CB 1.233 Z: 18 25.733 1.872 0.983 0.875 1.000 0.706 CB 1.223 18 residues pruned to eliminate duplicates Z: 6 3.665 1.826 0.222 0.451 0.600 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 13 9.642 1.795 0.436 0.473 0.833 0.667 CB 1.332 13 residues pruned to eliminate duplicates Z: 15 11.357 1.805 0.464 0.623 0.857 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 32 7.928 1.781 0.249 0.286 0.871 0.419 CB 0.936 22 residues pruned to eliminate duplicates Z: 21 19.935 1.819 0.640 0.859 0.900 0.600 CB 1.222 21 residues pruned to eliminate duplicates Z: 16 6.076 1.602 0.371 0.359 0.867 0.400 CB 0.960 12 residues pruned to eliminate duplicates Z: 14 10.611 1.834 0.755 0.642 1.000 0.692 CB 0.801 14 residues pruned to eliminate duplicates Z: 19 5.280 1.656 0.438 0.250 0.556 0.278 CB 1.254 19 residues pruned to eliminate duplicates Z: 32 19.613 1.796 0.675 0.613 0.871 0.581 CB 1.208 34 residues pruned to eliminate duplicates Z: 6 5.969 1.870 0.266 0.489 0.800 0.400 CB 1.426 Z: 8 10.005 1.919 0.521 0.826 1.000 1.000 CB 0.977 7 residues pruned to eliminate duplicates Z: 30 14.689 1.742 0.468 0.498 0.897 0.690 CB 1.191 23 residues pruned to eliminate duplicates Z: 21 13.794 1.814 0.620 0.520 0.850 0.600 CB 1.210 11 residues pruned to eliminate duplicates Z: 8 3.478 1.673 -0.017 0.321 0.714 0.286 O 1.362 6 residues pruned to eliminate duplicates Z: 10 10.658 1.831 0.533 0.643 0.889 0.667 CB 1.245 6 residues pruned to eliminate duplicates Z: 12 4.861 1.627 0.381 0.296 0.727 0.455 CB 1.126 12 residues pruned to eliminate duplicates Z: 11 9.806 1.911 0.367 0.700 1.000 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 21 16.909 1.829 0.973 0.867 0.850 0.550 CB 0.902 21 residues pruned to eliminate duplicates Z: 18 25.525 2.023 0.897 0.917 1.000 0.824 CB 1.138 18 residues pruned to eliminate duplicates Z: 31 16.053 1.975 0.598 0.492 0.800 0.467 CB 1.170 31 residues pruned to eliminate duplicates Z: 13 7.564 1.693 0.468 0.500 0.750 0.417 CB 1.172 18 residues pruned to eliminate duplicates Z: 12 4.510 1.602 0.262 0.494 0.545 0.273 CB 1.240 Z: 13 6.858 1.789 0.386 0.450 0.750 0.417 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 5.331 1.633 0.050 0.456 0.875 0.375 O 1.314 Z: 6 7.598 1.766 0.714 0.640 1.000 0.800 CB 0.984 Z: 10 6.111 1.603 0.099 0.607 0.889 0.444 CB 1.175 Z: 32 22.634 2.064 0.680 0.595 0.935 0.677 CB 1.145 32 residues pruned to eliminate duplicates Z: 7 16.843 2.155 1.169 0.620 0.833 0.667 CB 1.576 27 residues pruned to eliminate duplicates Z: 6 2.964 1.795 0.234 0.521 0.400 0.200 CB 1.465 Z: 18 6.800 1.809 0.324 0.411 0.765 0.353 CB 0.988 18 residues pruned to eliminate duplicates Z: 31 14.955 1.775 0.706 0.516 0.733 0.333 CB 1.210 31 residues pruned to eliminate duplicates Z: 19 17.437 1.784 0.608 0.883 0.944 0.778 CB 1.097 17 residues pruned to eliminate duplicates Z: 6 3.235 1.562 0.499 0.283 0.800 0.600 CB 0.987 Z: 31 17.971 1.837 0.671 0.496 0.867 0.700 CB 1.238 31 residues pruned to eliminate duplicates Z: 16 12.694 1.786 0.804 0.515 0.733 0.600 CB 1.367 15 residues pruned to eliminate duplicates Z: 33 19.091 1.892 0.570 0.602 0.875 0.500 CB 1.178 33 residues pruned to eliminate duplicates Z: 9 6.085 1.698 0.358 0.549 0.750 0.625 CB 1.185 Z: 21 12.731 1.876 0.523 0.501 0.950 0.650 CB 1.048 21 residues pruned to eliminate duplicates Z: 9 7.635 1.662 0.656 0.566 1.000 0.500 CB 0.920 Z: 19 17.229 1.879 0.855 0.916 0.944 0.667 CB 0.871 19 residues pruned to eliminate duplicates Z: 12 4.458 1.620 0.630 0.262 0.636 0.273 CB 1.050 12 residues pruned to eliminate duplicates Z: 10 7.206 1.571 0.608 0.592 1.000 0.778 CB 0.871 Z: 13 5.309 1.718 0.538 0.328 0.667 0.333 CB 1.051 11 residues pruned to eliminate duplicates Z: 14 16.303 1.857 0.540 0.614 0.923 0.692 N 1.539 14 residues pruned to eliminate duplicates Z: 11 6.059 1.607 0.691 0.258 0.800 0.500 N 1.164 Z: 7 8.489 1.714 1.028 0.525 0.833 0.667 CB 1.167 5 residues pruned to eliminate duplicates Z: 10 4.991 1.661 0.303 0.289 0.778 0.444 N 1.253 10 residues pruned to eliminate duplicates Z: 6 3.152 1.398 0.503 0.428 0.600 0.400 CA 1.204 Z: 8 2.204 1.497 0.581 0.233 0.429 0.429 CB 1.121 Z: 9 6.297 1.888 0.115 0.401 0.875 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 9 6.645 1.770 0.584 0.385 0.875 0.625 CB 1.082 5 residues pruned to eliminate duplicates Z: 11 5.749 1.736 0.725 0.312 0.600 0.600 CB 1.247 Z: 7 4.526 1.651 0.553 0.409 0.667 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 18 12.251 1.752 0.396 0.898 1.000 0.882 CB 0.869 18 residues pruned to eliminate duplicates Z: 11 14.817 1.932 0.876 0.817 1.000 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 10 4.051 1.683 0.091 0.323 0.778 0.444 CB 1.149 Z: 9 4.167 1.540 -0.029 0.529 1.000 0.375 CB 0.958 7 residues pruned to eliminate duplicates Z: 15 15.171 1.836 0.550 0.586 1.000 0.857 CB 1.311 16 residues pruned to eliminate duplicates Z: 23 16.553 1.803 0.467 0.598 0.909 0.727 CB 1.337 23 residues pruned to eliminate duplicates Z: 18 25.044 2.016 0.450 0.913 1.000 0.882 CB 1.471 18 residues pruned to eliminate duplicates Z: 19 20.464 1.813 0.840 0.910 0.944 0.722 CB 1.086 19 residues pruned to eliminate duplicates Z: 8 8.189 1.972 0.416 0.541 1.000 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 3.747 1.608 0.252 0.373 0.800 0.400 CB 1.192 Z: 20 13.850 1.804 0.719 0.567 0.842 0.368 CB 1.140 31 residues pruned to eliminate duplicates Z: 8 11.789 1.894 0.426 0.743 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 19 20.913 1.912 0.983 0.890 0.944 0.778 CB 0.990 19 residues pruned to eliminate duplicates Z: 6 2.893 1.473 0.324 0.461 1.000 0.600 CB 0.690 Z: 6 2.732 1.529 0.075 0.552 0.600 0.400 O 1.178 Z: 12 12.964 1.810 0.920 0.833 1.000 0.727 CB 0.844 12 residues pruned to eliminate duplicates Z: 8 2.591 1.346 0.241 0.309 0.714 0.571 O 1.014 Z: 11 12.497 1.958 0.505 0.496 0.800 0.500 CB 1.683 11 residues pruned to eliminate duplicates Z: 7 5.358 1.764 0.455 0.458 0.833 0.500 CB 1.068 Z: 6 4.420 1.820 0.448 0.297 0.800 0.600 CB 1.177 Z: 7 7.591 1.298 1.153 0.737 0.833 0.833 O 1.076 Z: 13 7.342 1.870 0.303 0.305 0.917 0.667 CB 1.179 13 residues pruned to eliminate duplicates Z: 16 8.570 1.823 0.114 0.507 0.933 0.667 CB 1.159 14 residues pruned to eliminate duplicates Z: 9 10.052 1.622 0.761 0.547 0.875 0.500 N 1.358 11 residues pruned to eliminate duplicates Z: 8 3.601 1.630 0.585 0.275 0.714 0.286 CB 0.952 Z: 9 5.892 1.570 0.145 0.577 0.875 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 7 2.398 1.537 0.317 0.249 0.667 0.667 O 0.969 Z: 8 2.651 1.506 0.516 0.162 0.571 0.286 CB 1.159 4 residues pruned to eliminate duplicates Z: 20 18.934 1.861 0.654 0.619 0.947 0.789 CB 1.331 27 residues pruned to eliminate duplicates Z: 9 4.968 1.723 0.164 0.281 0.875 0.375 CB 1.281 7 1.394 1.478 0.190 0.191 0.500 0.167 CB 0.937 ? Z: 14 6.041 1.571 0.620 0.425 0.615 0.308 CB 1.157 Z: 11 9.149 1.669 0.512 0.540 0.900 0.600 N 1.226 7 residues pruned to eliminate duplicates Z: 7 2.719 1.552 -0.084 0.449 0.833 0.667 N 0.987 Z: 10 13.456 1.966 0.778 0.719 0.889 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 29 15.125 1.744 0.461 0.431 0.964 0.571 CB 1.249 29 residues pruned to eliminate duplicates Z: 12 3.120 1.501 0.184 0.349 0.636 0.364 CB 0.980 Z: 7 6.473 2.041 0.183 0.526 0.833 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 6.582 1.541 0.897 0.481 0.800 0.400 N 1.283 Z: 19 19.855 1.834 0.725 0.899 0.944 0.778 CB 1.120 19 residues pruned to eliminate duplicates Z: 18 17.691 1.920 0.645 0.920 1.000 0.882 CB 0.957 17 residues pruned to eliminate duplicates Z: 8 2.970 1.566 0.201 0.266 0.714 0.429 N 1.091 Z: 9 5.141 1.774 0.691 0.164 0.750 0.500 CB 1.218 Z: 17 11.450 1.859 0.489 0.449 0.938 0.500 CB 1.162 21 residues pruned to eliminate duplicates Z: 16 11.458 1.858 0.495 0.496 0.867 0.600 CB 1.234 16 residues pruned to eliminate duplicates Z: 19 16.627 1.920 1.001 0.477 0.778 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 7 4.614 1.581 0.051 0.710 0.833 0.333 CB 1.124 8 residues pruned to eliminate duplicates 8 1.313 1.381 0.319 0.208 0.571 0.143 CB 0.674 ? Z: 8 4.377 1.616 0.207 0.501 1.000 0.857 CB 0.847 Z: 11 4.945 1.700 -0.142 0.401 0.900 0.500 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 4.104 1.605 0.301 0.483 0.750 0.625 CB 0.943 6 residues pruned to eliminate duplicates Z: 11 16.182 2.010 0.657 0.719 0.900 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 24 18.029 1.840 0.595 0.615 0.957 0.565 CB 1.201 25 residues pruned to eliminate duplicates Z: 12 6.165 1.842 0.685 0.833 0.909 0.727 CB 0.494 Z: 15 10.346 1.911 0.504 0.483 0.929 0.786 CB 1.054 15 residues pruned to eliminate duplicates Z: 22 23.983 2.021 0.860 0.754 0.905 0.667 CB 1.227 22 residues pruned to eliminate duplicates Z: 15 17.184 1.692 1.057 0.758 1.000 0.786 CB 1.049 21 residues pruned to eliminate duplicates Z: 9 5.204 1.498 0.417 0.390 0.750 0.375 CB 1.298 Z: 7 3.161 1.483 0.608 0.250 0.667 0.167 CB 1.082 Z: 7 4.934 1.596 0.926 0.543 0.833 0.500 CB 0.754 Z: 6 3.729 1.675 0.115 0.549 0.600 0.400 O 1.418 Z: 8 2.161 1.634 -0.100 0.273 0.857 0.286 CB 0.839 8 residues pruned to eliminate duplicates Z: 10 10.894 1.805 0.233 0.703 0.889 0.778 CB 1.526 10 residues pruned to eliminate duplicates Z: 11 3.905 1.351 0.472 0.407 0.800 0.500 CB 0.856 Z: 8 8.304 1.887 0.416 0.550 1.000 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 20 12.330 1.673 0.836 0.674 0.737 0.474 CB 1.065 20 residues pruned to eliminate duplicates Z: 7 3.609 1.517 1.166 0.249 0.667 0.500 CB 0.898 Z: 6 4.000 1.743 0.101 0.429 0.800 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 14 5.732 1.676 0.273 0.344 0.692 0.385 CB 1.275 14 residues pruned to eliminate duplicates Z: 8 3.792 1.655 0.842 0.429 0.714 0.571 CB 0.709 Z: 22 10.997 1.701 0.833 0.576 0.857 0.619 CB 0.834 22 residues pruned to eliminate duplicates 6 1.240 1.407 0.640 0.282 0.400 0.400 N 0.768 ? Z: 7 7.652 1.948 0.707 0.830 1.000 0.833 CB 0.706 Z: 20 14.077 1.804 0.552 0.515 0.895 0.737 CB 1.270 20 residues pruned to eliminate duplicates Z: 18 11.106 1.805 0.471 0.378 0.941 0.471 CB 1.228 18 residues pruned to eliminate duplicates Z: 7 3.714 1.752 0.590 0.460 0.833 0.500 CB 0.680 7 residues pruned to eliminate duplicates Z: 18 10.726 1.870 0.679 0.522 0.706 0.353 CB 1.150 18 residues pruned to eliminate duplicates Z: 7 9.938 1.848 0.105 0.708 1.000 1.000 O 1.645 Z: 20 10.609 1.656 0.787 0.417 0.737 0.526 CB 1.218 20 residues pruned to eliminate duplicates 6 1.999 1.270 0.377 0.296 0.800 0.400 CB 0.802 ? Z: 7 3.342 1.456 0.520 0.611 0.667 0.667 CB 0.833 Z: 7 4.136 1.617 0.507 0.385 0.833 0.500 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 9.625 1.960 0.401 0.372 0.846 0.615 CB 1.318 20 residues pruned to eliminate duplicates Z: 7 4.777 1.623 0.470 0.797 1.000 1.000 CB 0.630 7 residues pruned to eliminate duplicates Z: 6 4.834 1.603 0.396 0.514 0.800 0.400 O 1.191 Z: 8 2.798 1.659 0.761 0.242 0.429 0.429 CB 1.138 Z: 9 6.084 1.710 0.314 0.455 0.750 0.625 N 1.338 Z: 13 6.696 1.678 0.828 0.336 0.667 0.583 CB 1.131 11 residues pruned to eliminate duplicates Z: 7 2.003 1.357 0.323 0.240 0.667 0.667 CB 0.923 Z: 14 12.339 1.712 0.596 0.522 0.923 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 7 3.132 1.548 0.279 0.261 0.667 0.500 C 1.274 Z: 7 2.773 1.482 0.722 0.221 0.500 0.333 N 1.231 Z: 6 2.819 1.692 0.541 0.824 1.000 0.800 CB 0.365 Z: 13 7.235 1.756 0.545 0.342 0.667 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 7 4.178 1.580 0.345 0.242 0.833 0.500 N 1.298 Z: 19 19.521 1.882 0.921 0.835 0.889 0.389 CB 1.072 21 residues pruned to eliminate duplicates Z: 18 14.744 1.739 0.569 0.597 0.882 0.706 N 1.354 18 residues pruned to eliminate duplicates Z: 7 5.304 1.414 0.838 0.496 0.833 0.500 O 1.004 Z: 6 12.870 1.821 0.686 0.771 1.000 0.600 O 1.475 6 residues pruned to eliminate duplicates Z: 6 5.120 1.709 0.269 0.417 1.000 0.400 CB 1.151 Z: 7 8.100 1.503 0.615 0.807 1.000 0.667 O 1.042 7 residues pruned to eliminate duplicates Z: 7 4.387 1.688 0.691 0.234 0.667 0.500 CB 1.283 Z: 8 3.295 1.460 0.218 0.294 0.714 0.286 N 1.234 Z: 6 2.148 1.487 0.715 0.471 0.600 0.400 CB 0.647 Z: 7 4.725 1.351 0.327 0.632 1.000 0.500 CB 0.950 Z: 23 9.944 1.903 0.334 0.312 0.773 0.409 CB 1.331 23 residues pruned to eliminate duplicates Z: 21 14.501 1.756 0.475 0.872 0.950 0.750 CB 0.960 21 residues pruned to eliminate duplicates Z: 9 6.277 1.645 0.645 0.653 0.875 0.750 CB 0.812 6 1.481 1.809 0.161 0.484 0.800 0.400 CB 0.401 ? Z: 8 2.637 1.453 0.477 0.304 0.571 0.286 CB 1.010 Z: 10 5.537 1.814 0.133 0.450 0.778 0.444 CB 1.214 10 residues pruned to eliminate duplicates Z: 15 7.219 1.605 0.659 0.468 0.857 0.429 CB 0.874 15 residues pruned to eliminate duplicates Z: 9 2.382 1.485 0.529 0.176 0.625 0.375 CB 0.877 9 residues pruned to eliminate duplicates Z: 28 15.499 1.778 0.560 0.463 1.000 0.667 CB 1.117 21 residues pruned to eliminate duplicates Z: 20 20.844 1.848 0.979 0.901 0.947 0.579 CB 0.985 20 residues pruned to eliminate duplicates Z: 11 6.487 1.636 0.350 0.480 0.900 0.600 CB 1.053 8 residues pruned to eliminate duplicates Z: 17 14.287 1.819 0.745 0.499 0.875 0.438 CB 1.287 17 residues pruned to eliminate duplicates Z: 8 4.115 1.627 0.183 0.486 0.857 0.571 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 6.487 1.634 0.428 0.528 0.667 0.444 O 1.353 10 residues pruned to eliminate duplicates Z: 8 8.799 1.761 0.700 0.654 1.000 0.857 CB 0.962 Z: 7 2.764 1.362 0.255 0.401 0.833 0.500 O 0.879 Z: 17 25.465 1.966 0.879 0.877 0.938 0.688 CB 1.335 18 residues pruned to eliminate duplicates Z: 13 6.194 1.488 0.395 0.399 0.917 0.500 CB 1.045 13 residues pruned to eliminate duplicates Z: 8 3.902 1.462 0.236 0.397 0.857 0.714 CB 1.062 Z: 22 17.473 1.840 0.997 0.886 0.857 0.524 CB 0.873 22 residues pruned to eliminate duplicates Z: 11 9.862 1.753 0.725 0.462 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 6 2.432 1.447 0.753 0.472 0.600 0.400 N 0.735 6 residues pruned to eliminate duplicates Z: 8 2.408 1.761 0.074 0.220 0.714 0.429 CB 0.936 Z: 12 4.746 1.753 0.273 0.301 0.818 0.455 CB 0.978 Z: 7 2.262 1.566 0.622 0.225 0.500 0.167 N 1.003 Using tripeptides from previous cycle as seeds 6 1.845 1.378 0.244 0.206 0.800 0.400 N 0.852 ? Z: 7 5.805 1.697 0.521 0.400 0.833 0.667 CB 1.224 Z: 16 32.304 2.140 0.955 0.876 1.000 0.800 CB 1.449 16 residues pruned to eliminate duplicates Z: 16 25.807 2.102 0.816 0.869 0.933 0.733 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 21.980 2.072 0.943 0.810 0.875 0.750 CB 1.191 17 residues pruned to eliminate duplicates Z: 19 28.427 2.090 1.055 0.830 0.944 0.889 CB 1.242 18 residues pruned to eliminate duplicates Z: 16 31.084 2.161 0.914 0.918 1.000 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 18 24.411 2.125 0.896 0.799 0.941 0.647 CB 1.202 18 residues pruned to eliminate duplicates Z: 20 24.825 2.033 0.930 0.758 0.895 0.737 CB 1.289 21 residues pruned to eliminate duplicates Z: 17 27.020 2.103 1.140 0.895 0.938 0.812 CB 1.148 17 residues pruned to eliminate duplicates Z: 18 26.037 2.142 0.872 0.796 0.882 0.647 CB 1.377 18 residues pruned to eliminate duplicates Z: 22 23.859 2.022 0.993 0.646 0.905 0.524 CB 1.246 22 residues pruned to eliminate duplicates Z: 18 31.178 2.139 0.983 0.790 1.000 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 16 31.300 2.129 1.108 0.899 0.933 0.733 CB 1.379 16 residues pruned to eliminate duplicates Z: 18 25.981 2.100 0.998 0.795 0.941 0.765 CB 1.233 18 residues pruned to eliminate duplicates Z: 19 23.155 2.027 0.981 0.709 0.889 0.500 CB 1.265 19 residues pruned to eliminate duplicates Z: 21 19.273 1.987 0.814 0.659 0.850 0.600 CB 1.213 21 residues pruned to eliminate duplicates Z: 19 25.136 2.084 0.812 0.831 1.000 0.611 CB 1.179 19 residues pruned to eliminate duplicates Z: 25 26.155 1.973 0.754 0.744 0.958 0.750 CB 1.294 25 residues pruned to eliminate duplicates Z: 7 5.752 1.605 0.544 0.494 0.833 0.667 C 1.145 7 residues pruned to eliminate duplicates Z: 7 5.400 1.955 0.445 0.333 0.667 0.333 N 1.405 7 residues pruned to eliminate duplicates Z: 12 8.493 1.887 0.358 0.231 0.909 0.273 N 1.504 12 residues pruned to eliminate duplicates Z: 12 9.003 1.773 0.491 0.293 1.000 0.364 CB 1.294 Z: 7 4.363 1.560 0.284 0.303 0.833 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 12 8.270 1.770 0.661 0.324 0.727 0.545 CB 1.415 24 residues pruned to eliminate duplicates Z: 7 7.490 1.648 0.783 0.580 0.833 0.500 O 1.156 6 residues pruned to eliminate duplicates Z: 7 3.654 1.632 0.618 0.612 0.500 0.333 CB 1.017 7 residues pruned to eliminate duplicates Z: 7 5.478 1.728 0.655 0.480 0.833 0.333 CB 0.957 7 residues pruned to eliminate duplicates Z: 13 4.126 1.580 0.741 0.380 0.583 0.083 CB 0.844 13 residues pruned to eliminate duplicates Z: 9 9.650 1.787 0.639 0.469 0.875 0.500 CB 1.374 10 residues pruned to eliminate duplicates Z: 7 5.029 1.663 0.321 0.652 1.000 0.500 CB 0.811 6 residues pruned to eliminate duplicates Z: 6 4.594 1.758 0.307 0.623 1.000 0.400 CB 0.796 6 residues pruned to eliminate duplicates Z: 12 12.079 1.957 0.635 0.596 0.818 0.545 CB 1.270 12 residues pruned to eliminate duplicates Z: 11 12.104 2.008 0.558 0.673 0.900 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 13 12.494 1.934 0.593 0.668 0.833 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 9 8.407 2.025 0.565 0.603 0.750 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 12 10.026 1.902 0.465 0.570 0.909 0.545 CB 1.115 12 residues pruned to eliminate duplicates Z: 13 9.997 1.898 0.545 0.520 0.750 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 15 11.524 1.783 0.706 0.584 0.786 0.429 CB 1.189 15 residues pruned to eliminate duplicates Z: 13 9.585 1.912 0.391 0.504 0.833 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 13 9.847 1.881 0.461 0.624 0.833 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 14 11.321 1.856 0.585 0.630 0.846 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 13 10.580 1.903 0.572 0.443 0.833 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 7 10.625 1.901 0.351 0.766 1.000 0.833 CB 1.334 7 residues pruned to eliminate duplicates Z: 7 3.950 1.531 1.179 0.319 0.833 0.333 CB 0.708 Z: 6 6.555 1.726 1.011 0.294 0.800 0.600 CB 1.330 Z: 10 4.963 1.306 0.835 0.378 0.778 0.333 O 1.011 Z: 6 3.503 1.333 0.328 0.436 0.800 0.200 N 1.181 Z: 8 4.550 1.684 0.519 0.281 0.857 0.429 CB 1.004 8 residues pruned to eliminate duplicates Z: 14 11.328 1.962 0.352 0.405 0.923 0.385 CB 1.417 14 residues pruned to eliminate duplicates Z: 15 11.144 1.908 0.457 0.391 0.857 0.643 CB 1.402 15 residues pruned to eliminate duplicates Z: 13 15.974 1.944 0.571 0.526 1.000 0.750 CB 1.472 14 residues pruned to eliminate duplicates Z: 6 3.250 1.521 0.189 0.380 0.800 0.400 CB 1.141 Z: 6 2.711 1.402 0.477 0.359 0.800 0.200 CB 0.852 6 residues pruned to eliminate duplicates Z: 18 4.874 1.781 0.324 0.329 0.588 0.353 CB 1.028 18 residues pruned to eliminate duplicates Z: 10 5.839 1.893 0.217 0.495 0.778 0.556 CB 1.093 10 residues pruned to eliminate duplicates Z: 21 7.924 1.795 0.369 0.279 0.900 0.550 CB 1.029 20 residues pruned to eliminate duplicates Z: 6 4.664 1.694 0.473 0.510 1.000 0.800 CB 0.828 Z: 8 3.393 1.334 0.220 0.438 0.857 0.429 O 0.980 8 residues pruned to eliminate duplicates Z: 15 5.351 1.739 0.308 0.274 0.786 0.357 CB 1.034 21 residues pruned to eliminate duplicates Z: 21 9.935 1.812 0.546 0.405 0.850 0.450 CB 1.030 21 residues pruned to eliminate duplicates Z: 25 10.814 1.798 0.479 0.438 0.792 0.458 CB 1.118 25 residues pruned to eliminate duplicates Z: 6 3.630 1.503 0.700 0.209 0.800 0.400 N 1.120 6 residues pruned to eliminate duplicates Z: 16 12.276 1.901 0.486 0.553 0.933 0.533 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 2.877 1.250 0.820 0.410 0.800 0.800 CB 0.777 6 residues pruned to eliminate duplicates Z: 12 7.477 1.736 0.751 0.431 0.818 0.636 CB 0.974 12 residues pruned to eliminate duplicates Z: 19 17.242 1.879 0.753 0.487 0.944 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 16 8.882 1.851 0.538 0.332 0.733 0.600 CB 1.320 16 residues pruned to eliminate duplicates Z: 17 8.599 1.798 0.469 0.361 0.875 0.438 CB 1.080 17 residues pruned to eliminate duplicates Z: 21 12.935 1.810 0.549 0.516 0.850 0.650 CB 1.195 21 residues pruned to eliminate duplicates Z: 20 12.701 1.842 0.511 0.490 0.895 0.632 CB 1.181 20 residues pruned to eliminate duplicates Z: 17 13.639 1.882 0.603 0.444 0.875 0.688 CB 1.368 17 residues pruned to eliminate duplicates Z: 16 8.592 1.863 0.304 0.311 0.867 0.600 CB 1.300 16 residues pruned to eliminate duplicates Z: 16 7.152 1.861 0.417 0.266 0.733 0.400 CB 1.247 16 residues pruned to eliminate duplicates Z: 15 7.791 1.860 0.394 0.297 0.714 0.429 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 8.309 1.824 0.545 0.271 0.786 0.429 CB 1.300 15 residues pruned to eliminate duplicates Z: 24 12.021 1.748 0.449 0.462 0.826 0.522 CB 1.245 24 residues pruned to eliminate duplicates Z: 6 8.169 1.894 0.523 0.483 0.800 0.800 CB 1.611 6 residues pruned to eliminate duplicates Z: 30 27.796 2.131 0.820 0.627 0.966 0.793 CB 1.223 30 residues pruned to eliminate duplicates Z: 18 15.085 1.958 0.604 0.503 0.824 0.588 CB 1.410 18 residues pruned to eliminate duplicates Z: 17 15.222 2.066 0.459 0.516 0.875 0.688 CB 1.420 16 residues pruned to eliminate duplicates Z: 35 24.150 2.038 0.763 0.548 0.882 0.765 CB 1.246 35 residues pruned to eliminate duplicates Z: 17 8.919 2.001 0.333 0.414 0.938 0.688 CB 0.976 17 residues pruned to eliminate duplicates Z: 30 22.401 2.090 0.674 0.567 0.931 0.759 CB 1.197 30 residues pruned to eliminate duplicates Z: 18 10.279 2.024 0.434 0.432 0.824 0.588 CB 1.118 18 residues pruned to eliminate duplicates Z: 18 11.333 2.023 0.458 0.444 0.824 0.529 CB 1.198 18 residues pruned to eliminate duplicates Z: 23 12.446 1.855 0.592 0.420 0.773 0.636 CB 1.264 23 residues pruned to eliminate duplicates Z: 30 21.969 2.105 0.560 0.549 0.897 0.690 CB 1.321 30 residues pruned to eliminate duplicates Z: 31 25.369 2.120 0.741 0.587 0.933 0.733 CB 1.237 31 residues pruned to eliminate duplicates Z: 31 19.335 2.085 0.622 0.499 0.900 0.733 CB 1.161 31 residues pruned to eliminate duplicates Z: 24 16.312 1.885 0.745 0.432 0.870 0.652 CB 1.276 24 residues pruned to eliminate duplicates Z: 31 21.546 2.078 0.673 0.577 0.900 0.733 CB 1.167 31 residues pruned to eliminate duplicates Z: 31 22.978 2.087 0.659 0.571 0.933 0.733 CB 1.211 31 residues pruned to eliminate duplicates Z: 29 19.328 2.101 0.587 0.571 0.893 0.607 CB 1.147 29 residues pruned to eliminate duplicates Z: 21 17.781 2.074 0.656 0.535 0.900 0.600 CB 1.243 21 residues pruned to eliminate duplicates Z: 31 26.216 2.120 0.829 0.613 0.933 0.733 CB 1.188 31 residues pruned to eliminate duplicates Z: 17 18.559 2.039 0.819 0.614 0.938 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 16 21.037 2.130 0.880 0.647 0.867 0.733 CB 1.364 16 residues pruned to eliminate duplicates Z: 15 22.327 2.143 0.970 0.689 0.857 0.857 CB 1.386 15 residues pruned to eliminate duplicates Z: 37 19.888 2.071 0.659 0.531 0.861 0.667 CB 1.087 37 residues pruned to eliminate duplicates Z: 29 17.941 1.929 0.534 0.494 0.857 0.464 CB 1.345 29 residues pruned to eliminate duplicates Z: 16 11.953 2.020 0.719 0.429 0.867 0.667 CB 1.104 16 residues pruned to eliminate duplicates 7 1.214 1.899 0.371 0.347 0.167 0.167 N 1.348 ? Z: 47 16.523 2.008 0.410 0.385 0.891 0.565 CB 1.091 47 residues pruned to eliminate duplicates Z: 23 8.111 1.877 0.365 0.247 0.773 0.318 CB 1.169 23 residues pruned to eliminate duplicates Z: 47 22.804 2.044 0.569 0.468 0.935 0.652 CB 1.158 47 residues pruned to eliminate duplicates Z: 45 25.209 2.068 0.784 0.498 0.909 0.682 CB 1.136 45 residues pruned to eliminate duplicates Z: 47 22.798 2.030 0.687 0.452 0.891 0.587 CB 1.157 47 residues pruned to eliminate duplicates Z: 45 26.076 2.070 0.626 0.472 0.932 0.545 CB 1.289 45 residues pruned to eliminate duplicates Z: 48 20.204 2.035 0.521 0.403 0.915 0.638 CB 1.153 48 residues pruned to eliminate duplicates Z: 40 15.494 1.951 0.520 0.321 0.795 0.462 CB 1.282 40 residues pruned to eliminate duplicates Z: 48 20.705 2.043 0.528 0.431 0.851 0.617 CB 1.221 48 residues pruned to eliminate duplicates Z: 17 10.525 1.895 0.421 0.340 0.875 0.375 CB 1.330 17 residues pruned to eliminate duplicates Z: 26 18.544 2.078 0.648 0.496 0.880 0.640 CB 1.236 26 residues pruned to eliminate duplicates Z: 10 3.627 1.542 0.565 0.304 0.667 0.444 CB 0.935 8 residues pruned to eliminate duplicates Z: 15 19.366 1.946 0.789 0.907 0.929 0.929 CB 1.138 14 residues pruned to eliminate duplicates Z: 13 18.286 1.998 0.750 0.888 0.833 0.750 CB 1.304 13 residues pruned to eliminate duplicates Z: 15 18.146 1.901 0.698 0.843 0.929 0.929 CB 1.204 15 residues pruned to eliminate duplicates Z: 15 22.969 1.945 0.964 0.918 1.000 0.714 CB 1.133 15 residues pruned to eliminate duplicates Z: 16 22.430 1.909 0.951 0.782 1.000 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 14 14.265 1.914 0.772 0.621 0.846 0.538 CB 1.229 14 residues pruned to eliminate duplicates Z: 22 18.892 1.812 0.526 0.736 1.000 0.810 CB 1.206 22 residues pruned to eliminate duplicates Z: 24 23.088 1.868 0.740 0.685 0.913 0.565 CB 1.369 24 residues pruned to eliminate duplicates Z: 19 21.991 1.865 0.799 0.808 0.944 0.833 CB 1.250 19 residues pruned to eliminate duplicates Z: 17 24.932 1.926 0.867 0.907 0.938 0.875 CB 1.314 16 residues pruned to eliminate duplicates Z: 17 25.537 1.908 0.829 0.904 1.000 0.812 CB 1.303 17 residues pruned to eliminate duplicates Z: 26 22.107 1.816 0.599 0.745 0.960 0.720 CB 1.275 26 residues pruned to eliminate duplicates Z: 20 20.843 1.868 0.875 0.747 0.947 0.526 CB 1.156 20 residues pruned to eliminate duplicates Z: 18 24.893 1.935 0.976 0.876 0.941 0.824 CB 1.219 18 residues pruned to eliminate duplicates Z: 16 15.768 1.822 1.091 0.675 0.867 0.667 CB 1.049 16 residues pruned to eliminate duplicates 7 1.919 1.586 0.135 0.383 0.833 0.500 CB 0.591 ? Z: 8 2.972 1.581 0.474 0.334 0.571 0.286 N 1.012 8 residues pruned to eliminate duplicates Z: 6 4.991 1.724 0.439 0.425 1.000 0.600 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 3.713 1.403 0.335 0.291 1.000 0.600 O 1.121 6 residues pruned to eliminate duplicates Z: 7 3.282 1.512 0.368 0.239 0.667 0.000 CB 1.315 6 1.323 1.315 0.160 0.100 0.600 0.000 O 1.078 ? Z: 6 5.107 1.799 0.616 0.313 0.800 0.200 CB 1.208 6 residues pruned to eliminate duplicates Z: 14 9.867 1.949 0.661 0.352 0.692 0.385 CB 1.433 14 residues pruned to eliminate duplicates Z: 14 10.524 1.931 0.679 0.321 0.769 0.308 CB 1.425 14 residues pruned to eliminate duplicates Z: 17 9.594 1.893 0.373 0.376 0.750 0.312 CB 1.404 17 residues pruned to eliminate duplicates Z: 17 11.247 1.898 0.557 0.322 0.812 0.375 CB 1.425 17 residues pruned to eliminate duplicates Z: 11 7.294 1.943 0.411 0.364 0.700 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 13 6.223 1.817 0.426 0.317 0.750 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 9 4.802 1.806 0.177 0.419 0.750 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 24 7.994 1.684 0.491 0.314 0.696 0.391 CB 1.172 24 residues pruned to eliminate duplicates Z: 21 13.897 1.828 0.731 0.361 0.800 0.400 CB 1.427 21 residues pruned to eliminate duplicates Z: 22 17.674 1.892 0.686 0.539 0.810 0.381 CB 1.438 22 residues pruned to eliminate duplicates Z: 24 18.474 1.914 0.616 0.454 0.870 0.478 CB 1.501 24 residues pruned to eliminate duplicates Z: 20 9.740 1.724 0.373 0.455 0.789 0.421 CB 1.253 20 residues pruned to eliminate duplicates Z: 27 17.220 1.902 0.598 0.430 0.846 0.500 CB 1.413 27 residues pruned to eliminate duplicates Z: 27 17.970 1.895 0.728 0.438 0.808 0.538 CB 1.421 27 residues pruned to eliminate duplicates Z: 14 12.119 1.901 0.466 0.573 0.846 0.385 CB 1.328 14 residues pruned to eliminate duplicates Z: 26 18.176 1.914 0.739 0.442 0.800 0.480 CB 1.450 26 residues pruned to eliminate duplicates Z: 7 9.463 2.018 0.494 0.710 0.833 0.333 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 11.180 2.034 0.381 0.803 0.857 0.286 CB 1.347 8 residues pruned to eliminate duplicates Z: 9 8.374 1.890 0.324 0.731 0.750 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 43 21.725 1.923 0.622 0.538 0.833 0.571 CB 1.243 43 residues pruned to eliminate duplicates Z: 14 12.092 2.021 0.485 0.867 1.000 0.846 CB 0.817 14 residues pruned to eliminate duplicates Z: 34 15.614 1.853 0.345 0.563 0.909 0.636 CB 1.128 52 residues pruned to eliminate duplicates Z: 21 16.252 1.951 0.455 0.877 0.900 0.850 CB 1.033 21 residues pruned to eliminate duplicates Z: 21 18.017 1.976 0.441 0.867 0.950 0.900 CB 1.090 21 residues pruned to eliminate duplicates Z: 20 15.845 1.973 0.316 0.867 0.947 0.737 CB 1.082 20 residues pruned to eliminate duplicates Z: 13 11.851 2.092 0.588 0.784 0.833 0.500 CB 0.962 13 residues pruned to eliminate duplicates Z: 15 15.639 2.013 0.569 0.730 0.786 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 21 18.985 1.950 0.660 0.855 0.950 0.700 CB 1.018 21 residues pruned to eliminate duplicates Z: 14 17.054 2.005 0.564 0.798 0.923 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 20 14.744 1.895 0.750 0.714 0.895 0.737 CB 0.939 20 residues pruned to eliminate duplicates Z: 23 18.177 1.925 0.803 0.759 0.955 0.682 CB 0.929 23 residues pruned to eliminate duplicates Z: 37 19.910 1.855 0.668 0.576 0.861 0.583 CB 1.157 21 residues pruned to eliminate duplicates Z: 19 20.609 1.991 0.737 0.901 1.000 0.722 CB 1.002 19 residues pruned to eliminate duplicates Z: 21 23.397 2.003 0.743 0.866 1.000 0.750 CB 1.097 22 residues pruned to eliminate duplicates Z: 21 20.969 1.993 0.645 0.894 0.900 0.800 CB 1.140 21 residues pruned to eliminate duplicates Z: 22 27.783 2.044 1.090 0.504 0.905 0.571 CB 1.562 22 residues pruned to eliminate duplicates Z: 14 14.396 1.983 0.659 0.395 0.923 0.692 CB 1.470 14 residues pruned to eliminate duplicates Z: 20 10.076 1.919 0.693 0.278 0.684 0.474 CB 1.337 20 residues pruned to eliminate duplicates Z: 14 12.691 2.040 0.553 0.314 0.846 0.615 CB 1.615 14 residues pruned to eliminate duplicates Z: 17 11.591 1.974 0.440 0.258 0.875 0.562 O 1.537 17 residues pruned to eliminate duplicates Z: 16 11.537 1.957 0.510 0.284 0.800 0.533 CB 1.607 16 residues pruned to eliminate duplicates Z: 32 26.959 2.043 0.806 0.582 0.871 0.581 CB 1.393 32 residues pruned to eliminate duplicates Z: 33 29.317 2.003 0.894 0.630 0.906 0.688 CB 1.335 33 residues pruned to eliminate duplicates Z: 9 4.331 1.496 0.344 0.521 0.750 0.750 CB 0.995 5 residues pruned to eliminate duplicates Z: 6 3.033 1.426 0.432 0.681 0.800 0.200 CB 0.703 8 residues pruned to eliminate duplicates Z: 8 2.527 1.342 0.418 0.382 0.714 0.429 CB 0.796 8 residues pruned to eliminate duplicates Z: 10 3.601 1.519 0.284 0.389 0.667 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 6 2.931 1.750 0.362 0.259 0.800 0.000 CB 0.906 6 residues pruned to eliminate duplicates Z: 11 10.929 2.034 0.362 0.759 0.900 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 14 7.882 1.988 0.458 0.479 0.769 0.462 CB 1.001 14 residues pruned to eliminate duplicates Z: 7 7.393 1.947 0.745 0.596 0.833 0.500 CB 0.972 7 residues pruned to eliminate duplicates Z: 14 11.952 1.879 0.766 0.519 0.846 0.385 CB 1.159 14 residues pruned to eliminate duplicates Z: 13 11.162 1.939 0.449 0.621 0.833 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 15 12.232 1.890 0.633 0.504 0.857 0.571 CB 1.231 21 residues pruned to eliminate duplicates Z: 18 9.290 1.855 0.580 0.477 0.824 0.529 CB 0.956 18 residues pruned to eliminate duplicates Z: 20 8.739 1.814 0.517 0.387 0.789 0.474 CB 1.040 20 residues pruned to eliminate duplicates Z: 16 10.196 1.871 0.495 0.477 0.800 0.600 CB 1.204 14 residues pruned to eliminate duplicates Z: 6 3.988 1.360 0.793 0.476 1.000 0.800 CB 0.749 6 residues pruned to eliminate duplicates Z: 12 6.155 1.661 0.239 0.521 0.909 0.636 CB 0.972 12 residues pruned to eliminate duplicates 8 1.693 1.315 0.486 0.167 0.571 0.286 CB 0.859 ? Z: 9 2.095 1.274 0.500 0.138 0.625 0.125 CB 0.972 Z: 18 30.534 2.057 0.741 0.886 1.000 0.765 CB 1.492 18 residues pruned to eliminate duplicates Z: 19 28.006 2.043 0.688 0.851 0.889 0.833 CB 1.593 19 residues pruned to eliminate duplicates Z: 15 15.986 1.871 0.650 0.603 0.857 0.643 CB 1.464 15 residues pruned to eliminate duplicates Z: 10 5.739 1.720 0.581 0.544 0.556 0.444 CB 1.213 10 residues pruned to eliminate duplicates Z: 20 22.866 1.979 0.477 0.815 0.895 0.684 CB 1.526 20 residues pruned to eliminate duplicates Z: 20 26.397 1.996 0.724 0.803 0.947 0.737 CB 1.425 20 residues pruned to eliminate duplicates Z: 18 26.139 2.087 0.744 0.802 0.882 0.706 CB 1.516 18 residues pruned to eliminate duplicates Z: 14 15.964 1.939 0.636 0.757 0.769 0.538 CB 1.444 14 residues pruned to eliminate duplicates Z: 11 15.819 2.055 0.922 0.713 0.700 0.600 CB 1.491 11 residues pruned to eliminate duplicates Z: 15 20.945 2.073 0.951 0.738 0.786 0.429 CB 1.424 15 residues pruned to eliminate duplicates Z: 17 21.924 2.033 0.809 0.783 0.812 0.562 CB 1.429 17 residues pruned to eliminate duplicates Z: 17 25.934 2.051 0.779 0.845 0.938 0.688 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 23.241 2.056 0.868 0.835 0.824 0.588 CB 1.334 18 residues pruned to eliminate duplicates Z: 16 19.474 1.997 0.812 0.774 0.933 0.533 CB 1.169 16 residues pruned to eliminate duplicates Z: 37 22.322 1.971 0.710 0.628 0.833 0.667 CB 1.174 44 residues pruned to eliminate duplicates Z: 36 21.844 1.971 0.557 0.606 0.914 0.486 CB 1.190 36 residues pruned to eliminate duplicates Z: 23 24.233 2.028 0.888 0.686 0.864 0.591 CB 1.317 23 residues pruned to eliminate duplicates Z: 36 19.779 1.962 0.633 0.613 0.829 0.514 CB 1.132 36 residues pruned to eliminate duplicates Z: 34 26.393 2.011 0.775 0.683 0.879 0.636 CB 1.238 42 residues pruned to eliminate duplicates Z: 6 2.863 1.451 0.683 0.388 0.800 0.600 N 0.738 6 residues pruned to eliminate duplicates Z: 16 9.848 1.987 0.380 0.435 0.867 0.533 CB 1.144 16 residues pruned to eliminate duplicates Z: 37 26.069 2.022 0.695 0.663 0.889 0.583 CB 1.226 35 residues pruned to eliminate duplicates Z: 6 5.277 1.627 0.250 0.337 1.000 0.200 CB 1.387 6 residues pruned to eliminate duplicates Z: 37 22.212 1.990 0.635 0.599 0.861 0.444 CB 1.202 37 residues pruned to eliminate duplicates Z: 14 7.632 1.890 0.398 0.460 0.846 0.462 CB 0.986 13 residues pruned to eliminate duplicates Z: 6 4.833 1.608 0.427 0.465 0.800 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 69 25.288 1.853 0.559 0.550 0.897 0.559 CB 1.127 71 residues pruned to eliminate duplicates Z: 6 2.035 1.190 0.441 0.357 0.600 0.400 CB 1.032 8 1.941 1.313 0.102 0.179 0.857 0.429 N 0.872 ? 7 1.647 1.269 0.702 0.205 0.667 0.333 N 0.662 ? Z: 6 2.221 1.298 0.397 0.397 1.000 1.000 CB 0.611 6 residues pruned to eliminate duplicates Z: 18 9.462 1.770 0.543 0.362 0.882 0.412 CB 1.104 18 residues pruned to eliminate duplicates Z: 17 6.612 1.702 0.421 0.320 0.875 0.500 CB 0.953 17 residues pruned to eliminate duplicates Z: 27 17.595 1.788 0.737 0.465 0.923 0.692 CB 1.246 27 residues pruned to eliminate duplicates Z: 16 13.125 1.852 0.571 0.511 0.867 0.533 CB 1.329 16 residues pruned to eliminate duplicates Z: 27 15.105 1.813 0.529 0.428 0.923 0.538 CB 1.247 27 residues pruned to eliminate duplicates Z: 26 16.932 1.819 0.663 0.511 0.920 0.640 CB 1.204 26 residues pruned to eliminate duplicates Z: 16 16.754 1.839 0.712 0.626 0.933 0.600 CB 1.307 16 residues pruned to eliminate duplicates Z: 13 18.839 1.896 0.761 0.678 0.917 0.833 CB 1.509 13 residues pruned to eliminate duplicates Z: 20 17.167 1.735 0.684 0.685 0.895 0.632 CB 1.272 20 residues pruned to eliminate duplicates Z: 14 19.915 1.884 0.782 0.760 0.923 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 15 18.439 1.855 0.789 0.704 0.857 0.786 CB 1.439 15 residues pruned to eliminate duplicates Z: 27 21.274 1.824 0.888 0.578 0.885 0.654 CB 1.270 27 residues pruned to eliminate duplicates Z: 15 19.548 1.871 0.827 0.714 0.857 0.857 CB 1.469 15 residues pruned to eliminate duplicates Z: 14 24.094 1.897 1.019 0.785 0.923 0.769 CB 1.472 21 residues pruned to eliminate duplicates Z: 8 3.456 1.421 0.176 0.482 0.857 0.571 CB 0.929 7 1.317 1.463 0.114 0.128 0.667 0.167 CB 0.788 ? Z: 6 2.852 1.374 0.190 0.393 1.000 0.200 N 0.874 6 residues pruned to eliminate duplicates Z: 17 10.490 1.898 0.544 0.383 0.812 0.375 CB 1.248 17 residues pruned to eliminate duplicates Z: 19 10.073 1.875 0.609 0.400 0.722 0.444 CB 1.210 19 residues pruned to eliminate duplicates Z: 20 9.432 1.863 0.482 0.364 0.789 0.421 CB 1.150 20 residues pruned to eliminate duplicates Z: 19 9.122 1.877 0.532 0.408 0.722 0.556 CB 1.141 19 residues pruned to eliminate duplicates Z: 14 7.645 1.791 0.481 0.509 0.923 0.769 CB 0.858 14 residues pruned to eliminate duplicates Z: 29 7.920 1.728 0.437 0.328 0.786 0.464 CB 0.926 21 residues pruned to eliminate duplicates Z: 6 9.541 1.736 0.637 0.522 1.000 0.600 CB 1.469 6 residues pruned to eliminate duplicates Z: 18 11.458 1.805 0.418 0.403 0.824 0.529 CB 1.461 17 residues pruned to eliminate duplicates Z: 7 5.906 1.391 0.676 0.430 1.000 0.833 CB 1.112 Z: 6 3.121 1.459 0.214 0.465 0.800 0.600 N 1.021 6 residues pruned to eliminate duplicates Z: 15 11.106 1.865 0.445 0.498 0.929 0.571 CB 1.188 15 residues pruned to eliminate duplicates Z: 15 10.477 1.857 0.517 0.591 0.857 0.500 CB 1.063 15 residues pruned to eliminate duplicates Z: 13 9.129 1.918 0.410 0.614 0.917 0.583 CB 0.954 13 residues pruned to eliminate duplicates Z: 14 5.658 1.776 0.465 0.420 0.769 0.538 CB 0.852 14 residues pruned to eliminate duplicates Z: 20 8.829 1.827 0.340 0.419 0.737 0.474 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 9.053 1.819 0.506 0.308 0.750 0.500 CB 1.219 21 residues pruned to eliminate duplicates Z: 16 9.192 1.808 0.603 0.453 0.800 0.600 CB 1.074 16 residues pruned to eliminate duplicates Z: 8 3.058 1.710 0.294 0.307 1.000 0.143 CB 0.647 Z: 17 17.090 1.931 0.638 0.907 0.938 0.750 CB 1.024 17 residues pruned to eliminate duplicates Z: 13 7.734 1.965 0.732 0.750 0.750 0.667 CB 0.700 13 residues pruned to eliminate duplicates Z: 14 11.869 1.802 0.897 0.709 0.923 0.615 CB 0.863 11 residues pruned to eliminate duplicates Z: 16 17.529 1.969 0.721 0.928 1.000 0.733 CB 0.936 18 residues pruned to eliminate duplicates Z: 17 17.820 1.904 0.793 0.896 1.000 0.562 CB 0.935 17 residues pruned to eliminate duplicates Z: 17 18.586 1.967 0.952 0.875 0.938 0.438 CB 0.939 17 residues pruned to eliminate duplicates Z: 17 16.203 1.913 0.869 0.847 0.875 0.375 CB 0.961 17 residues pruned to eliminate duplicates Z: 20 16.868 1.905 1.013 0.890 0.947 0.526 CB 0.766 20 residues pruned to eliminate duplicates Z: 16 14.820 1.958 0.728 0.812 0.867 0.267 CB 0.995 16 residues pruned to eliminate duplicates Z: 18 14.732 1.942 0.933 0.829 0.941 0.353 CB 0.761 18 residues pruned to eliminate duplicates Z: 13 13.189 1.904 0.940 0.873 0.917 0.250 CB 0.819 13 residues pruned to eliminate duplicates Z: 16 16.625 1.906 0.973 0.868 0.933 0.200 CB 0.894 16 residues pruned to eliminate duplicates Z: 17 18.401 1.953 1.067 0.915 0.938 0.250 CB 0.859 17 residues pruned to eliminate duplicates Z: 17 13.683 1.800 0.905 0.679 0.938 0.125 CB 0.903 17 residues pruned to eliminate duplicates Z: 29 20.939 1.875 0.891 0.620 0.964 0.429 CB 1.033 29 residues pruned to eliminate duplicates Z: 20 20.060 1.861 1.049 0.889 0.895 0.579 CB 0.972 17 residues pruned to eliminate duplicates Z: 20 15.829 1.861 0.909 0.870 0.842 0.316 CB 0.886 20 residues pruned to eliminate duplicates Z: 19 17.880 1.895 0.946 0.777 0.944 0.611 CB 0.948 19 residues pruned to eliminate duplicates Z: 10 2.849 1.624 -0.140 0.295 0.667 0.222 CB 1.284 10 residues pruned to eliminate duplicates Z: 6 2.308 1.719 -0.287 0.439 0.800 0.200 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 4.771 1.717 0.050 0.669 0.800 0.200 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 5.358 1.620 0.237 0.706 0.833 0.500 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 5.467 1.999 0.525 0.310 0.800 0.400 CB 1.238 6 residues pruned to eliminate duplicates Z: 14 11.565 1.985 0.125 0.456 1.000 0.308 CB 1.503 14 residues pruned to eliminate duplicates Z: 12 10.778 2.066 0.289 0.434 0.818 0.273 CB 1.596 12 residues pruned to eliminate duplicates Z: 23 16.360 2.002 0.885 0.384 0.682 0.318 CB 1.534 37 residues pruned to eliminate duplicates Z: 17 16.582 1.997 1.013 0.413 0.750 0.375 CB 1.507 17 residues pruned to eliminate duplicates Z: 14 7.505 1.948 0.563 0.301 0.615 0.077 CB 1.387 14 residues pruned to eliminate duplicates Z: 15 16.416 1.986 0.506 0.482 0.929 0.286 CB 1.609 15 residues pruned to eliminate duplicates Z: 18 18.396 2.026 0.919 0.540 0.824 0.412 CB 1.340 18 residues pruned to eliminate duplicates Z: 18 15.682 1.897 0.716 0.450 0.882 0.412 CB 1.394 18 residues pruned to eliminate duplicates Z: 17 17.069 2.059 0.750 0.564 0.812 0.625 CB 1.370 17 residues pruned to eliminate duplicates Z: 9 5.621 1.676 0.862 0.594 1.000 0.500 CB 0.582 9 residues pruned to eliminate duplicates Z: 20 12.271 1.794 0.701 0.616 0.895 0.632 CB 0.924 20 residues pruned to eliminate duplicates Z: 12 13.565 1.938 0.613 0.825 1.000 0.909 CB 0.987 12 residues pruned to eliminate duplicates Z: 13 12.342 1.869 0.703 0.730 0.917 0.750 CB 0.993 13 residues pruned to eliminate duplicates Z: 11 10.929 1.832 0.730 0.624 1.000 0.400 CB 0.971 11 residues pruned to eliminate duplicates Z: 15 15.628 1.892 0.872 0.668 1.000 0.786 CB 1.009 15 residues pruned to eliminate duplicates Z: 15 12.127 1.831 0.629 0.721 0.857 0.643 CB 1.039 15 residues pruned to eliminate duplicates Z: 13 15.293 1.908 0.844 0.772 1.000 0.417 CB 0.987 13 residues pruned to eliminate duplicates Z: 16 13.045 1.823 0.556 0.685 0.933 0.467 CB 1.074 16 residues pruned to eliminate duplicates Z: 13 13.086 1.931 0.852 0.731 1.000 0.750 CB 0.858 13 residues pruned to eliminate duplicates Z: 20 15.803 1.864 0.656 0.747 0.895 0.684 CB 1.053 20 residues pruned to eliminate duplicates Z: 22 17.062 1.790 0.632 0.747 0.952 0.667 CB 1.074 22 residues pruned to eliminate duplicates Z: 20 16.369 1.864 0.686 0.776 0.842 0.632 CB 1.112 20 residues pruned to eliminate duplicates Z: 18 18.313 1.864 0.800 0.815 0.941 0.706 CB 1.069 18 residues pruned to eliminate duplicates Z: 26 20.231 1.843 0.703 0.660 0.920 0.560 CB 1.208 18 residues pruned to eliminate duplicates Z: 17 23.469 1.933 0.858 0.929 1.000 0.875 CB 1.143 17 residues pruned to eliminate duplicates Z: 19 13.456 1.846 0.701 0.551 0.722 0.500 CB 1.330 19 residues pruned to eliminate duplicates Z: 19 19.645 1.851 0.801 0.861 1.000 0.722 CB 1.020 19 residues pruned to eliminate duplicates Z: 12 4.431 1.611 0.368 0.357 0.636 0.455 CB 1.111 17 residues pruned to eliminate duplicates 526 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 7 D: 13 E: 11 F: 8 G: 22 H: 12 I: 9 J: 24 K: 27 L: 14 M: 49 N: 19 O: 29 P: 12 Q: 88 R: 10 S: 37 T: 45 U: 39 V: 16 W: 13 CC for partial structure against native data = 38.38 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.773 for dens.mod. cycle 1 = 0.300, Contrast = 0.786, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.910, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.920, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.928, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.929, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.931, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.929, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.928, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.925, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2442 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 568 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.456 2.113 0.812 0.515 0.875 0.750 CB 1.190 B: 16 13.428 2.063 0.712 0.559 0.800 0.800 CB 1.159 C: 15 12.667 1.897 0.382 0.490 0.929 0.643 CB 1.404 9 residues pruned to eliminate duplicates D: 17 25.015 1.972 0.724 0.883 0.938 0.688 CB 1.419 E: 7 14.116 2.137 0.427 0.678 1.000 0.667 CB 1.604 F: 46 19.757 2.042 0.494 0.460 0.844 0.600 CB 1.191 16 residues pruned to eliminate duplicates G: 14 10.544 1.926 0.425 0.424 0.846 0.462 CB 1.362 14 residues pruned to eliminate duplicates H: 18 21.648 2.010 0.744 0.884 0.941 0.765 CB 1.150 I: 19 23.467 2.013 0.653 0.900 0.944 0.833 CB 1.256 18 residues pruned to eliminate duplicates J: 30 14.946 2.067 0.413 0.589 0.862 0.655 CB 1.013 29 residues pruned to eliminate duplicates K: 11 10.561 1.906 0.358 0.739 0.900 0.800 CB 1.158 L: 15 9.997 1.837 0.418 0.444 0.857 0.429 CB 1.267 15 residues pruned to eliminate duplicates M: 18 10.075 2.015 0.338 0.441 0.824 0.588 CB 1.170 15 residues pruned to eliminate duplicates N: 10 9.386 1.741 0.501 0.458 0.889 0.667 N 1.406 O: 32 17.108 2.063 0.606 0.512 0.839 0.710 CB 1.093 36 residues pruned to eliminate duplicates P: 15 6.224 1.783 0.325 0.412 0.786 0.643 CB 0.983 Q: 17 23.702 2.024 0.564 0.897 0.938 0.875 CB 1.430 R: 21 16.018 1.961 0.727 0.552 0.850 0.600 CB 1.183 S: 7 9.394 1.999 0.215 0.618 1.000 0.833 CB 1.412 6 residues pruned to eliminate duplicates T: 24 10.414 1.875 0.422 0.284 0.783 0.391 CB 1.328 24 residues pruned to eliminate duplicates U: 18 28.277 1.984 0.670 0.872 0.941 0.765 CB 1.603 17 residues pruned to eliminate duplicates V: 23 9.917 1.907 0.359 0.242 0.864 0.545 CB 1.273 38 residues pruned to eliminate duplicates W: 29 22.226 2.137 0.548 0.591 0.893 0.714 CB 1.303 30 residues pruned to eliminate duplicates X: 14 21.392 2.065 0.612 0.916 1.000 0.846 CB 1.258 14 residues pruned to eliminate duplicates Y: 8 22.907 2.182 0.767 0.709 1.000 0.714 N 1.857 Z: 7 11.063 1.676 0.643 0.829 0.833 0.667 O 1.481 Z: 22 14.536 1.894 0.472 0.418 0.952 0.476 CB 1.301 23 residues pruned to eliminate duplicates Z: 17 9.186 1.942 0.289 0.398 0.812 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 15 23.338 2.014 0.524 0.894 1.000 0.786 CB 1.457 15 residues pruned to eliminate duplicates Z: 8 4.964 1.759 0.643 0.396 0.571 0.571 CB 1.267 Z: 27 22.846 2.113 0.592 0.618 0.885 0.577 CB 1.347 29 residues pruned to eliminate duplicates Z: 9 10.156 2.037 0.533 0.582 0.875 0.375 CB 1.214 Z: 17 20.547 2.125 0.777 0.642 0.812 0.750 CB 1.466 17 residues pruned to eliminate duplicates Z: 32 23.491 2.136 0.593 0.599 0.903 0.742 CB 1.249 34 residues pruned to eliminate duplicates Z: 15 20.323 1.998 0.634 0.798 0.929 0.571 CB 1.380 15 residues pruned to eliminate duplicates Z: 16 8.132 1.826 0.423 0.457 0.800 0.533 CB 1.056 Z: 14 22.895 1.996 1.012 0.890 0.923 0.769 CB 1.232 14 residues pruned to eliminate duplicates Z: 30 9.967 1.801 0.421 0.301 0.793 0.448 CB 1.139 Z: 12 12.915 1.869 0.594 0.486 1.000 0.455 CB 1.325 Z: 6 7.730 1.964 0.866 0.293 0.800 0.400 N 1.488 6 residues pruned to eliminate duplicates Z: 18 31.945 2.012 0.671 0.928 1.000 0.882 CB 1.613 18 residues pruned to eliminate duplicates Z: 13 6.511 1.787 0.251 0.334 0.750 0.250 CB 1.344 Z: 19 11.392 1.849 0.587 0.366 0.778 0.611 CB 1.358 Z: 6 5.518 1.681 0.632 0.420 0.800 0.600 O 1.223 Z: 14 15.657 1.923 0.671 0.546 0.846 0.692 CB 1.527 14 residues pruned to eliminate duplicates Z: 16 12.147 1.933 0.753 0.435 0.867 0.600 CB 1.142 16 residues pruned to eliminate duplicates Z: 9 5.969 1.608 0.826 0.620 0.625 0.500 CB 1.026 Z: 18 26.912 2.071 0.805 0.905 1.000 0.882 CB 1.243 18 residues pruned to eliminate duplicates Z: 7 12.536 2.079 0.876 0.654 0.833 0.500 CB 1.365 Z: 17 20.222 1.925 0.559 0.907 1.000 0.750 CB 1.197 Z: 21 22.243 1.982 0.740 0.873 0.900 0.650 CB 1.167 Z: 18 6.680 1.838 0.602 0.322 0.588 0.412 CB 1.138 18 residues pruned to eliminate duplicates Z: 11 11.833 1.887 0.535 0.588 0.900 0.700 CB 1.320 9 residues pruned to eliminate duplicates Z: 18 15.478 2.012 0.646 0.431 0.765 0.471 CB 1.592 17 residues pruned to eliminate duplicates Z: 12 10.628 1.707 0.694 0.533 0.909 0.818 CB 1.180 Z: 7 8.642 1.618 0.621 0.846 0.833 0.667 O 1.199 7 residues pruned to eliminate duplicates Z: 16 26.448 1.990 0.878 0.938 1.000 0.867 CB 1.271 14 residues pruned to eliminate duplicates Z: 25 21.167 1.871 0.573 0.576 0.917 0.750 CB 1.489 Z: 14 17.526 1.914 0.758 0.777 1.000 1.000 CB 1.131 11 residues pruned to eliminate duplicates Z: 16 14.269 2.010 0.660 0.461 0.933 0.733 CB 1.231 16 residues pruned to eliminate duplicates Z: 15 18.593 1.926 0.508 0.851 1.000 0.929 CB 1.266 15 residues pruned to eliminate duplicates Z: 34 17.434 1.929 0.505 0.532 0.848 0.545 CB 1.195 34 residues pruned to eliminate duplicates Z: 9 6.148 1.697 0.401 0.431 0.750 0.250 O 1.310 Z: 17 14.215 1.878 0.473 0.893 0.875 0.875 CB 1.054 13 residues pruned to eliminate duplicates Z: 11 8.937 1.734 0.152 0.578 1.000 0.700 CB 1.312 5 residues pruned to eliminate duplicates Z: 16 17.695 1.870 1.091 0.628 0.933 0.867 CB 1.110 15 residues pruned to eliminate duplicates Z: 22 7.732 1.740 0.379 0.403 0.810 0.429 CB 0.962 Z: 18 29.817 2.082 0.765 0.903 1.000 0.765 CB 1.402 17 residues pruned to eliminate duplicates Z: 11 13.127 1.910 0.789 0.511 0.800 0.600 CB 1.502 6 residues pruned to eliminate duplicates Z: 21 23.195 2.028 0.759 0.895 0.950 0.700 CB 1.097 22 residues pruned to eliminate duplicates Z: 12 17.775 2.085 0.672 0.919 0.909 0.909 CB 1.191 12 residues pruned to eliminate duplicates Z: 18 19.541 2.006 0.841 0.467 0.824 0.647 CB 1.611 18 residues pruned to eliminate duplicates Z: 9 12.240 1.929 0.559 0.499 0.875 0.500 N 1.646 7 residues pruned to eliminate duplicates Z: 13 12.443 1.946 0.559 0.505 0.917 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 6 3.031 1.682 0.792 0.468 0.600 0.400 CB 0.775 Z: 8 4.262 1.745 0.945 0.174 0.571 0.286 N 1.232 Z: 10 4.692 1.989 0.508 0.660 0.556 0.333 CB 0.809 Z: 18 29.712 1.966 0.773 0.909 1.000 0.824 CB 1.468 18 residues pruned to eliminate duplicates Z: 13 13.872 1.956 0.668 0.622 1.000 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 14 18.216 1.941 0.743 0.879 0.846 0.846 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 3.900 1.647 0.415 0.274 0.800 0.400 N 1.208 Z: 8 3.256 1.598 0.098 0.388 0.857 0.429 N 0.921 Z: 20 17.388 2.020 0.495 0.561 0.895 0.632 CB 1.391 20 residues pruned to eliminate duplicates Z: 8 7.917 1.736 0.617 0.654 0.857 0.714 N 1.078 9 residues pruned to eliminate duplicates Z: 24 15.607 1.992 0.436 0.641 0.826 0.522 CB 1.207 24 residues pruned to eliminate duplicates Z: 10 5.724 1.756 0.725 0.369 0.667 0.444 CB 1.087 Z: 18 26.612 2.043 0.557 0.903 1.000 0.824 CB 1.446 18 residues pruned to eliminate duplicates Z: 8 3.815 1.907 0.146 0.203 0.714 0.286 O 1.315 7 residues pruned to eliminate duplicates Z: 15 30.579 2.096 0.953 0.928 1.000 0.786 CB 1.398 15 residues pruned to eliminate duplicates Z: 10 5.495 1.997 0.111 0.431 0.667 0.333 CB 1.331 Z: 17 21.329 1.888 0.928 0.912 0.938 0.750 CB 1.107 17 residues pruned to eliminate duplicates Z: 7 8.785 1.776 0.902 0.412 0.833 0.667 O 1.397 7 residues pruned to eliminate duplicates Z: 19 14.900 2.003 0.410 0.903 0.944 0.889 CB 0.939 19 residues pruned to eliminate duplicates Z: 17 13.234 2.045 0.288 0.858 1.000 0.750 CB 0.925 17 residues pruned to eliminate duplicates Z: 7 9.519 2.001 0.450 0.705 0.833 0.500 CB 1.334 Z: 19 25.480 1.956 0.698 0.888 0.944 0.667 CB 1.380 18 residues pruned to eliminate duplicates 8 1.623 1.591 0.887 0.238 0.286 0.286 CB 0.969 ? Z: 8 3.042 1.622 0.410 0.300 0.571 0.286 CB 1.100 8 residues pruned to eliminate duplicates Z: 27 14.561 1.857 0.440 0.402 0.885 0.538 CB 1.338 7 residues pruned to eliminate duplicates Z: 21 17.748 1.967 0.309 0.865 0.950 0.800 CB 1.188 20 residues pruned to eliminate duplicates Z: 13 7.983 1.694 0.323 0.411 0.917 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 20 20.923 2.048 0.549 0.866 0.947 0.684 CB 1.169 20 residues pruned to eliminate duplicates Z: 9 4.126 1.584 0.539 0.435 0.625 0.625 N 1.024 Z: 29 22.880 2.141 0.642 0.600 0.893 0.643 CB 1.252 29 residues pruned to eliminate duplicates Z: 15 23.336 1.805 0.838 0.792 1.000 0.929 CB 1.456 Z: 18 4.825 1.545 0.238 0.317 0.706 0.353 CB 1.060 Z: 14 9.324 1.845 0.113 0.543 0.923 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 17 13.425 1.881 0.564 0.561 0.875 0.625 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 5.764 1.639 0.676 0.380 0.875 0.375 CB 0.963 6 residues pruned to eliminate duplicates Z: 10 14.779 1.893 0.724 0.788 1.000 0.778 CB 1.172 Z: 13 8.203 1.918 0.503 0.313 0.833 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 11.153 1.908 0.372 0.507 0.909 0.545 CB 1.404 12 residues pruned to eliminate duplicates Z: 6 12.040 1.713 0.789 0.870 1.000 0.800 CB 1.282 6 residues pruned to eliminate duplicates Z: 17 20.708 1.935 0.887 0.838 0.812 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 14 16.759 1.901 0.526 0.674 0.923 0.692 CB 1.479 14 residues pruned to eliminate duplicates Z: 13 14.973 1.898 0.765 0.607 0.750 0.667 N 1.554 13 residues pruned to eliminate duplicates Z: 18 15.977 1.786 0.678 0.631 0.882 0.706 CB 1.295 18 residues pruned to eliminate duplicates Z: 10 3.711 1.709 0.205 0.415 0.778 0.333 CB 0.845 Z: 17 21.369 2.050 0.895 0.868 1.000 0.625 CB 1.005 17 residues pruned to eliminate duplicates Z: 16 21.667 1.973 0.760 0.925 1.000 0.733 CB 1.131 18 residues pruned to eliminate duplicates Z: 6 6.881 1.803 0.014 0.793 1.000 0.800 O 1.302 Z: 9 6.590 1.815 0.596 0.564 0.750 0.375 CB 1.008 Z: 9 4.454 1.802 0.365 0.417 0.750 0.625 CB 0.931 Z: 17 28.162 1.982 0.966 0.884 1.000 0.750 CB 1.305 17 residues pruned to eliminate duplicates Z: 10 13.360 2.123 0.765 0.424 0.889 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 8 2.412 1.565 0.256 0.224 0.714 0.143 CB 0.897 Z: 8 9.966 1.830 0.278 0.649 1.000 0.857 N 1.402 9 residues pruned to eliminate duplicates Z: 8 5.196 1.967 0.910 0.788 1.000 0.714 CB 0.406 Z: 9 6.037 1.677 0.541 0.325 0.750 0.500 CB 1.336 6 1.588 1.299 -0.056 0.255 0.800 0.400 N 0.959 ? Z: 15 11.439 2.019 0.520 0.453 0.929 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 12 15.917 1.975 0.829 0.613 1.000 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 14 6.309 1.618 0.442 0.312 0.769 0.462 N 1.201 13 residues pruned to eliminate duplicates Z: 16 19.034 1.933 0.885 0.914 0.867 0.800 CB 1.100 16 residues pruned to eliminate duplicates Z: 30 22.984 2.106 0.641 0.592 0.931 0.793 CB 1.214 29 residues pruned to eliminate duplicates Z: 16 16.062 1.995 0.680 0.657 0.933 0.667 CB 1.146 15 residues pruned to eliminate duplicates Z: 9 12.678 1.862 0.802 0.808 0.875 0.625 CB 1.167 9 residues pruned to eliminate duplicates Z: 23 8.784 1.746 0.433 0.228 0.773 0.273 CB 1.331 Z: 8 4.988 1.437 0.747 0.498 0.714 0.286 CB 1.053 Z: 14 11.086 1.947 0.520 0.536 0.769 0.462 CB 1.304 15 residues pruned to eliminate duplicates Z: 15 8.571 1.697 0.459 0.470 0.786 0.643 N 1.213 15 residues pruned to eliminate duplicates Z: 8 7.135 1.918 0.161 0.488 0.857 0.571 CB 1.429 Z: 38 19.117 1.878 0.509 0.580 0.892 0.676 CB 1.152 30 residues pruned to eliminate duplicates Z: 8 10.550 1.942 0.571 0.868 1.000 0.857 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 6.752 1.829 -0.026 0.620 1.000 0.600 CB 1.514 Z: 15 10.811 1.876 0.681 0.506 0.786 0.571 CB 1.160 15 residues pruned to eliminate duplicates Z: 29 16.650 1.905 0.738 0.409 0.786 0.536 CB 1.331 36 residues pruned to eliminate duplicates Z: 11 6.748 1.843 0.537 0.411 0.700 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 6 5.960 1.766 0.686 0.543 0.800 0.600 CB 1.073 Z: 16 6.502 1.750 0.230 0.367 0.867 0.333 CB 1.038 15 residues pruned to eliminate duplicates Z: 18 15.990 1.988 0.583 0.550 0.941 0.706 CB 1.247 18 residues pruned to eliminate duplicates Z: 17 19.957 1.924 0.703 0.942 1.000 0.812 CB 1.056 17 residues pruned to eliminate duplicates Z: 6 6.539 1.900 0.020 0.852 1.000 1.000 CB 1.116 5 residues pruned to eliminate duplicates Z: 21 9.510 1.790 0.526 0.483 0.850 0.450 CB 0.931 23 residues pruned to eliminate duplicates Z: 45 20.992 2.022 0.559 0.491 0.864 0.614 CB 1.172 45 residues pruned to eliminate duplicates Z: 17 11.294 1.867 0.448 0.475 0.812 0.688 CB 1.318 16 residues pruned to eliminate duplicates Z: 7 2.409 1.705 0.279 0.387 0.667 0.500 CB 0.763 Z: 8 4.900 2.002 0.712 0.855 1.000 0.714 CB 0.399 Z: 12 6.767 1.717 0.384 0.452 0.727 0.545 O 1.240 6 residues pruned to eliminate duplicates Z: 7 5.197 1.799 0.118 0.786 1.000 0.667 CB 0.820 Z: 9 10.422 1.837 0.747 0.549 0.875 0.500 CB 1.251 Z: 16 24.820 1.960 0.755 0.843 0.933 0.600 CB 1.486 16 residues pruned to eliminate duplicates Z: 7 2.887 1.602 0.399 0.326 0.667 0.500 CB 0.955 Z: 15 14.737 1.920 0.793 0.880 0.929 0.643 CB 0.893 15 residues pruned to eliminate duplicates Z: 19 7.532 1.830 0.368 0.402 0.722 0.444 CB 1.088 18 residues pruned to eliminate duplicates Z: 7 6.844 1.783 0.092 0.649 1.000 0.667 O 1.249 Z: 14 11.850 1.979 0.315 0.647 0.923 0.692 CB 1.193 15 residues pruned to eliminate duplicates Z: 22 11.177 1.901 0.661 0.511 0.857 0.667 CB 0.891 33 residues pruned to eliminate duplicates Z: 6 2.429 1.800 -0.300 0.623 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 13 12.743 1.941 0.635 0.444 0.750 0.583 CB 1.638 13 residues pruned to eliminate duplicates Z: 22 18.670 2.002 0.672 0.629 0.857 0.667 CB 1.258 22 residues pruned to eliminate duplicates Z: 22 9.795 1.866 0.348 0.399 0.810 0.524 CB 1.168 22 residues pruned to eliminate duplicates Z: 17 10.647 1.747 0.671 0.532 0.875 0.562 CB 1.009 10 residues pruned to eliminate duplicates Z: 22 15.474 1.912 0.398 0.871 0.952 0.762 CB 0.968 22 residues pruned to eliminate duplicates Z: 14 12.407 1.799 0.412 0.696 1.000 0.385 CB 1.133 13 residues pruned to eliminate duplicates Z: 11 10.497 1.952 0.154 0.559 1.000 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 8 6.459 1.704 0.039 0.496 1.000 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 14 19.065 2.084 0.836 0.896 0.923 0.769 CB 1.073 15 residues pruned to eliminate duplicates Z: 16 20.556 1.965 0.774 0.917 0.933 0.533 CB 1.151 16 residues pruned to eliminate duplicates Z: 8 2.744 1.605 -0.050 0.303 0.714 0.429 N 1.186 Z: 16 18.110 1.842 0.603 0.801 0.933 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 12 8.941 1.972 0.247 0.499 0.909 0.455 CB 1.208 12 residues pruned to eliminate duplicates Z: 15 7.786 1.824 0.041 0.773 0.857 0.857 CB 1.004 15 residues pruned to eliminate duplicates Z: 7 3.602 1.548 0.145 0.480 0.833 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 6 8.874 1.912 0.734 0.539 0.800 0.600 N 1.440 6 residues pruned to eliminate duplicates Z: 14 5.701 1.734 0.143 0.429 0.846 0.462 CB 1.015 14 residues pruned to eliminate duplicates Z: 9 6.017 1.841 0.142 0.606 0.750 0.750 CB 1.220 3 residues pruned to eliminate duplicates Z: 11 5.257 1.787 0.069 0.302 0.800 0.300 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 5.176 2.074 0.429 0.886 1.000 0.778 CB 0.420 10 residues pruned to eliminate duplicates Z: 8 6.477 1.751 0.403 0.342 0.857 0.571 N 1.381 5 residues pruned to eliminate duplicates Z: 9 5.837 2.037 0.071 0.792 1.000 0.750 CB 0.732 Z: 19 12.046 1.854 0.540 0.453 0.833 0.444 CB 1.252 15 residues pruned to eliminate duplicates Z: 11 4.389 1.523 0.212 0.493 0.700 0.600 CB 1.082 Z: 8 6.056 1.479 0.368 0.573 0.857 0.571 N 1.230 Z: 6 4.600 1.644 0.298 0.637 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 20 12.429 1.960 0.378 0.474 0.842 0.579 CB 1.287 25 residues pruned to eliminate duplicates Z: 6 4.033 1.615 0.782 0.629 0.400 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 26 18.490 1.867 0.529 0.557 0.880 0.760 CB 1.393 26 residues pruned to eliminate duplicates Z: 18 12.154 1.805 0.655 0.606 1.000 0.647 CB 0.892 18 residues pruned to eliminate duplicates Z: 7 7.131 1.516 0.988 0.450 0.833 0.500 CB 1.221 Z: 26 20.075 2.102 0.603 0.563 0.920 0.760 CB 1.219 26 residues pruned to eliminate duplicates Z: 17 12.313 1.835 0.400 0.537 0.875 0.688 CB 1.321 17 residues pruned to eliminate duplicates 8 1.930 1.526 0.438 0.567 0.857 0.571 CB 0.364 ? Z: 10 6.267 1.674 0.380 0.406 0.778 0.444 CB 1.283 6 residues pruned to eliminate duplicates Z: 11 12.742 1.821 0.617 0.715 0.900 0.800 N 1.251 11 residues pruned to eliminate duplicates Z: 17 17.406 1.943 0.779 0.923 0.938 0.688 CB 0.943 17 residues pruned to eliminate duplicates Z: 6 4.193 1.699 0.150 0.416 0.800 0.200 CB 1.309 6 residues pruned to eliminate duplicates Z: 19 24.682 1.970 0.681 0.902 1.000 0.722 CB 1.253 19 residues pruned to eliminate duplicates Z: 11 7.186 1.775 0.127 0.477 0.900 0.500 N 1.293 11 residues pruned to eliminate duplicates Z: 29 16.443 1.786 0.515 0.568 0.893 0.643 CB 1.204 16 residues pruned to eliminate duplicates Z: 11 8.347 1.709 0.451 0.584 0.800 0.600 CB 1.228 5 residues pruned to eliminate duplicates Z: 10 8.371 1.920 0.655 0.675 0.667 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 12 23.344 1.954 0.998 0.821 1.000 0.909 CB 1.365 15 residues pruned to eliminate duplicates Z: 17 23.583 1.998 0.642 0.852 0.938 0.562 CB 1.418 17 residues pruned to eliminate duplicates Z: 6 3.914 1.263 0.712 0.550 0.800 0.400 N 0.963 Z: 6 6.066 1.674 0.416 0.521 0.800 0.600 O 1.401 Z: 17 11.070 2.062 0.284 0.419 0.875 0.625 CB 1.301 17 residues pruned to eliminate duplicates Z: 32 16.876 1.800 0.581 0.482 0.839 0.581 CB 1.293 25 residues pruned to eliminate duplicates Z: 15 15.834 1.978 0.710 0.811 0.929 0.571 CB 1.028 15 residues pruned to eliminate duplicates Z: 8 6.610 1.448 0.687 0.319 1.000 0.714 O 1.249 Z: 8 6.734 1.812 0.138 0.617 0.857 0.571 CB 1.289 7 residues pruned to eliminate duplicates Z: 13 14.798 1.852 0.894 0.795 0.917 0.667 CB 1.026 13 residues pruned to eliminate duplicates Z: 17 15.535 1.844 0.595 0.543 0.938 0.625 N 1.351 17 residues pruned to eliminate duplicates Z: 9 9.651 1.812 0.362 0.809 1.000 0.625 CB 1.057 Z: 8 4.302 1.693 0.270 0.576 0.857 0.571 CB 0.820 8 residues pruned to eliminate duplicates Z: 29 23.393 2.124 0.689 0.559 0.929 0.714 CB 1.253 29 residues pruned to eliminate duplicates Z: 8 6.861 1.447 0.549 0.894 1.000 0.857 CB 0.830 9 residues pruned to eliminate duplicates Z: 18 22.346 1.868 0.956 0.856 0.941 0.765 CB 1.162 18 residues pruned to eliminate duplicates Z: 11 13.809 2.046 0.237 0.752 0.900 0.700 CB 1.532 11 residues pruned to eliminate duplicates Z: 21 8.239 1.689 0.570 0.420 0.950 0.650 CB 0.795 28 residues pruned to eliminate duplicates Z: 19 8.762 1.689 0.474 0.428 1.000 0.611 CB 0.894 19 residues pruned to eliminate duplicates Z: 15 10.943 1.913 0.402 0.409 0.786 0.429 CB 1.526 15 residues pruned to eliminate duplicates Z: 20 20.365 2.001 0.388 0.889 1.000 0.895 CB 1.211 22 residues pruned to eliminate duplicates Z: 13 5.143 1.602 0.319 0.371 0.750 0.333 CB 1.075 13 residues pruned to eliminate duplicates Z: 12 12.258 1.778 0.583 0.663 0.909 0.818 N 1.242 13 residues pruned to eliminate duplicates Z: 7 5.590 1.701 0.593 0.273 0.833 0.333 CB 1.307 Z: 14 5.737 1.816 0.400 0.382 0.769 0.615 CB 0.922 13 residues pruned to eliminate duplicates Z: 14 7.515 1.637 0.428 0.398 0.769 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 9 5.417 1.840 0.257 0.346 1.000 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 25 8.067 1.677 0.246 0.436 0.833 0.542 CB 1.010 25 residues pruned to eliminate duplicates Z: 13 11.976 1.920 0.427 0.454 0.917 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 19 15.643 1.786 0.958 0.877 0.833 0.333 CB 0.919 19 residues pruned to eliminate duplicates Z: 9 14.347 1.899 0.644 0.648 1.000 0.875 CB 1.414 Z: 14 17.605 2.041 0.545 0.855 0.923 0.846 CB 1.238 14 residues pruned to eliminate duplicates Z: 27 13.892 1.808 0.468 0.489 0.846 0.692 CB 1.226 27 residues pruned to eliminate duplicates Z: 11 7.682 1.870 0.472 0.479 0.700 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 17 12.197 1.915 0.721 0.608 0.625 0.375 CB 1.336 17 residues pruned to eliminate duplicates Z: 9 2.886 1.715 0.331 0.330 0.750 0.750 CB 0.718 6 1.454 1.271 -0.110 0.463 0.800 0.600 N 0.746 ? Z: 17 18.345 2.051 0.672 0.520 0.938 0.688 CB 1.399 17 residues pruned to eliminate duplicates Z: 7 6.248 1.738 0.819 0.481 0.667 0.333 N 1.233 Z: 9 5.586 1.742 0.425 0.352 0.750 0.375 CB 1.246 Z: 6 8.145 1.750 0.325 0.860 1.000 0.800 CB 1.156 Z: 12 4.049 1.653 0.287 0.150 0.727 0.364 CB 1.213 12 residues pruned to eliminate duplicates Z: 10 9.905 1.956 0.665 0.628 0.889 0.444 CB 1.011 9 residues pruned to eliminate duplicates Z: 13 16.722 1.939 0.602 0.698 0.917 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 7 3.780 1.628 0.528 0.236 1.000 0.333 CB 0.843 Z: 7 4.066 1.709 0.750 0.246 0.500 0.167 N 1.488 Z: 13 4.851 1.575 0.615 0.304 0.750 0.333 CB 0.913 Z: 6 5.590 1.642 0.519 0.404 0.800 0.400 O 1.386 6 residues pruned to eliminate duplicates Z: 7 4.561 1.541 0.582 0.391 0.667 0.667 C 1.285 Z: 6 6.803 1.429 1.261 0.613 0.800 0.800 CB 1.057 Z: 10 5.659 1.729 0.707 0.270 0.667 0.333 CB 1.245 Z: 8 2.561 1.630 0.251 0.303 0.571 0.143 N 1.034 8 residues pruned to eliminate duplicates Z: 8 7.001 1.820 0.337 0.440 0.857 0.429 CB 1.350 8 residues pruned to eliminate duplicates Z: 11 3.350 1.618 0.170 0.303 0.700 0.400 CB 0.996 Z: 15 13.372 1.915 0.383 0.710 0.929 0.714 CB 1.201 14 residues pruned to eliminate duplicates Z: 15 5.109 1.786 0.514 0.294 0.643 0.286 CB 0.989 15 residues pruned to eliminate duplicates Z: 20 20.460 2.046 0.387 0.916 1.000 0.842 CB 1.168 20 residues pruned to eliminate duplicates Z: 15 6.859 1.835 0.335 0.492 0.786 0.571 CB 0.960 15 residues pruned to eliminate duplicates Z: 6 3.092 1.504 0.747 0.375 0.800 0.400 CB 0.752 Z: 7 6.780 1.712 0.870 0.699 0.833 0.667 CB 0.865 Z: 18 14.247 1.696 0.657 0.773 0.882 0.706 CB 1.094 18 residues pruned to eliminate duplicates Z: 31 18.169 1.794 0.541 0.574 0.833 0.700 CB 1.341 16 residues pruned to eliminate duplicates Z: 20 24.335 1.879 0.925 0.887 0.947 0.842 CB 1.174 20 residues pruned to eliminate duplicates Z: 7 2.721 1.540 0.142 0.492 0.667 0.500 N 0.955 Z: 26 15.697 1.816 0.521 0.551 0.920 0.680 CB 1.175 26 residues pruned to eliminate duplicates Z: 10 5.701 1.763 0.043 0.573 0.889 0.556 CB 1.084 Z: 8 3.565 1.671 0.428 0.370 0.714 0.714 CB 0.908 Z: 16 11.787 1.713 0.671 0.523 0.867 0.533 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 8.825 1.691 0.441 0.583 0.900 0.800 CB 1.175 13 residues pruned to eliminate duplicates Z: 20 8.104 1.830 0.330 0.335 0.789 0.421 CB 1.159 20 residues pruned to eliminate duplicates Z: 13 7.526 1.729 0.400 0.457 0.833 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 15 15.064 1.822 0.671 0.590 0.857 0.643 CB 1.416 15 residues pruned to eliminate duplicates Z: 10 2.911 1.553 0.623 0.241 0.778 0.444 CB 0.668 Z: 39 21.860 1.968 0.580 0.608 0.868 0.632 CB 1.185 40 residues pruned to eliminate duplicates Z: 6 2.972 1.937 0.486 0.760 1.000 0.800 CB 0.367 6 residues pruned to eliminate duplicates Z: 6 3.596 1.485 -0.052 0.457 1.000 0.400 CB 1.193 Z: 39 20.438 1.870 0.572 0.495 0.895 0.579 CB 1.267 39 residues pruned to eliminate duplicates Z: 21 19.217 2.032 0.799 0.614 0.850 0.700 CB 1.242 21 residues pruned to eliminate duplicates Z: 6 3.456 1.982 -0.125 0.637 1.000 0.400 CB 0.784 Z: 8 7.032 1.652 0.221 0.643 1.000 1.000 CB 1.152 Z: 6 7.325 1.828 0.853 0.466 0.800 0.800 CB 1.251 Z: 8 4.638 1.485 0.564 0.347 1.000 0.429 CB 0.891 Z: 8 2.866 1.504 0.384 0.273 0.714 0.429 CB 0.942 Z: 6 3.799 1.415 0.353 0.266 1.000 0.400 C 1.159 Z: 10 5.729 1.664 0.609 0.400 0.667 0.556 CB 1.188 Z: 8 13.446 2.017 0.915 0.466 0.857 0.571 CB 1.590 8 residues pruned to eliminate duplicates Z: 10 4.317 1.592 0.583 0.280 0.667 0.444 CB 1.098 5 residues pruned to eliminate duplicates 6 1.958 1.449 0.032 0.295 0.600 0.600 O 1.227 ? Z: 6 6.822 1.792 0.361 0.784 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 2.700 1.669 0.333 0.468 0.800 0.600 CB 0.701 Z: 7 3.175 1.292 0.447 0.468 0.667 0.500 N 1.074 Z: 9 4.355 1.616 0.454 0.300 0.625 0.375 CB 1.311 Z: 10 3.953 1.699 0.521 0.357 0.556 0.222 CB 1.071 10 residues pruned to eliminate duplicates Z: 11 5.466 1.994 0.221 0.464 0.800 0.300 CB 0.920 Z: 8 4.183 1.692 -0.064 0.299 1.000 0.429 CB 1.249 Z: 7 2.649 1.936 0.283 0.330 0.667 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 6 7.913 1.864 0.134 0.794 1.000 1.000 O 1.294 6 residues pruned to eliminate duplicates Z: 28 10.233 1.886 0.387 0.272 0.778 0.296 CB 1.254 25 residues pruned to eliminate duplicates Z: 9 3.034 1.837 0.300 0.232 0.500 0.375 CB 1.227 Z: 9 5.596 1.484 0.535 0.639 0.875 0.875 CB 0.871 8 residues pruned to eliminate duplicates Z: 9 8.351 1.663 0.625 0.649 0.750 0.625 CB 1.269 Z: 19 18.482 1.993 0.844 0.553 0.722 0.667 CB 1.559 19 residues pruned to eliminate duplicates Z: 6 2.341 1.640 0.639 0.254 0.400 0.200 CB 1.291 Z: 11 5.553 1.782 0.429 0.476 0.700 0.500 CB 1.009 Z: 12 4.370 1.546 0.488 0.277 0.727 0.455 CB 1.015 Z: 17 9.895 1.821 0.586 0.451 0.750 0.500 CB 1.201 12 residues pruned to eliminate duplicates 7 1.047 1.185 0.130 0.249 0.833 0.333 CB 0.511 ? Z: 22 17.319 1.887 0.573 0.535 0.905 0.667 CB 1.360 22 residues pruned to eliminate duplicates Z: 15 15.186 1.871 0.502 0.592 0.929 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 7 3.508 1.601 0.508 0.257 0.667 0.500 N 1.177 Z: 8 8.438 1.661 0.592 0.693 1.000 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 17 5.091 1.616 0.441 0.270 0.688 0.500 CB 1.032 24 residues pruned to eliminate duplicates Z: 6 2.066 1.525 0.416 0.271 0.600 0.400 CB 0.926 Z: 6 2.524 1.856 -0.241 0.687 0.800 0.800 CB 0.843 Z: 25 15.898 1.907 0.835 0.726 0.833 0.583 CB 0.908 25 residues pruned to eliminate duplicates Z: 17 10.267 1.740 0.385 0.452 0.875 0.625 CB 1.279 17 residues pruned to eliminate duplicates Z: 35 13.608 1.703 0.360 0.407 0.882 0.559 CB 1.260 35 residues pruned to eliminate duplicates Z: 10 5.939 1.576 0.430 0.573 0.889 0.667 CB 0.921 10 residues pruned to eliminate duplicates Z: 17 12.116 1.791 0.635 0.471 0.812 0.625 CB 1.311 17 residues pruned to eliminate duplicates Z: 6 4.546 1.530 0.209 0.636 0.800 0.400 O 1.209 Z: 13 20.140 2.101 0.729 0.761 0.917 0.833 CB 1.384 14 residues pruned to eliminate duplicates Z: 52 17.689 1.974 0.501 0.409 0.843 0.588 CB 1.091 52 residues pruned to eliminate duplicates Z: 37 20.819 2.041 0.732 0.465 0.861 0.639 CB 1.182 37 residues pruned to eliminate duplicates Z: 9 3.587 1.685 -0.123 0.408 0.750 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 4.777 1.667 0.699 0.402 0.800 0.600 CB 1.045 Z: 36 16.716 1.718 0.528 0.507 0.857 0.657 CB 1.247 35 residues pruned to eliminate duplicates Z: 6 5.518 1.722 0.341 0.445 1.000 0.600 CB 1.132 Z: 6 5.774 1.711 0.592 0.464 0.800 0.800 CB 1.229 Z: 8 6.054 1.678 0.646 0.536 0.714 0.571 CB 1.119 7 1.906 1.348 0.580 0.551 0.833 0.167 CB 0.417 ? Z: 27 12.639 1.863 0.447 0.353 0.846 0.538 CB 1.275 56 residues pruned to eliminate duplicates Z: 7 10.982 1.542 1.092 0.553 1.000 0.833 CB 1.320 Z: 16 16.757 1.866 0.824 0.905 0.867 0.733 CB 1.044 15 residues pruned to eliminate duplicates Z: 7 3.059 1.767 0.682 0.759 1.000 0.500 CB 0.334 Z: 6 3.363 1.513 0.120 0.483 1.000 0.800 CB 0.903 6 residues pruned to eliminate duplicates Z: 11 6.339 1.631 0.297 0.542 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 21 8.505 1.778 0.605 0.247 0.700 0.400 N 1.275 21 residues pruned to eliminate duplicates Z: 9 6.698 1.580 0.383 0.576 0.875 0.625 CB 1.151 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.624 1.821 -0.116 0.759 1.000 0.600 CB 0.579 6 residues pruned to eliminate duplicates Z: 10 3.137 1.651 0.019 0.502 0.778 0.333 CB 0.798 7 residues pruned to eliminate duplicates Z: 6 3.241 1.511 0.734 0.326 0.800 0.400 CB 0.837 Z: 8 7.238 1.642 0.682 0.339 1.000 0.571 N 1.180 14 residues pruned to eliminate duplicates Z: 13 11.820 1.952 0.730 0.451 0.917 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 16.299 2.046 0.817 0.570 0.909 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 16 9.269 1.884 0.716 0.366 0.733 0.533 CB 1.166 16 residues pruned to eliminate duplicates Z: 13 13.115 1.947 0.808 0.473 0.917 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 14.845 1.922 0.687 0.548 1.000 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 15 14.744 1.895 0.731 0.509 1.000 0.500 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 3.702 1.379 0.688 0.324 0.800 0.800 CA 1.079 6 residues pruned to eliminate duplicates Z: 10 5.555 1.606 0.417 0.546 1.000 0.778 CB 0.778 10 residues pruned to eliminate duplicates Z: 10 4.198 1.589 0.615 0.232 0.778 0.333 CB 0.958 10 residues pruned to eliminate duplicates Z: 57 20.801 1.866 0.579 0.472 0.857 0.571 CB 1.131 84 residues pruned to eliminate duplicates Z: 7 4.904 1.502 0.725 0.391 0.833 0.667 CA 1.041 Z: 6 5.536 1.362 1.640 0.382 1.000 0.400 CB 0.781 Z: 8 4.198 1.428 0.537 0.360 0.714 0.286 CB 1.177 Z: 6 6.877 1.581 0.845 0.448 1.000 0.600 CB 1.112 Z: 7 7.779 1.570 0.831 0.455 1.000 0.500 O 1.156 5 residues pruned to eliminate duplicates Z: 6 2.189 1.383 -0.124 0.280 1.000 0.400 CB 1.037 5 residues pruned to eliminate duplicates Z: 11 9.754 1.486 0.665 0.819 0.900 0.600 CB 1.050 Z: 6 4.923 1.654 0.470 0.619 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 6.636 1.806 0.308 0.503 1.000 0.800 CB 1.253 6 residues pruned to eliminate duplicates Z: 8 4.830 1.716 0.081 0.461 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 6.735 1.651 0.426 0.504 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 17 22.784 1.974 0.738 0.772 0.938 0.625 CB 1.392 17 residues pruned to eliminate duplicates Z: 23 20.384 2.023 0.564 0.710 0.818 0.727 CB 1.388 23 residues pruned to eliminate duplicates Z: 22 19.724 2.007 0.661 0.698 0.810 0.524 CB 1.332 22 residues pruned to eliminate duplicates Z: 18 20.679 2.112 0.704 0.755 0.824 0.706 CB 1.349 18 residues pruned to eliminate duplicates Z: 26 19.270 1.984 0.532 0.683 0.840 0.520 CB 1.276 37 residues pruned to eliminate duplicates Z: 20 25.565 2.126 0.776 0.704 0.895 0.684 CB 1.441 20 residues pruned to eliminate duplicates Z: 17 24.234 2.128 0.926 0.777 0.875 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 18 22.312 2.141 0.793 0.721 0.824 0.647 CB 1.402 18 residues pruned to eliminate duplicates Z: 19 21.708 2.000 0.681 0.682 0.944 0.722 CB 1.363 19 residues pruned to eliminate duplicates Z: 17 22.191 2.130 0.769 0.759 0.875 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 28.754 2.124 0.907 0.886 0.938 0.625 CB 1.366 17 residues pruned to eliminate duplicates Z: 17 23.214 2.105 0.788 0.769 0.875 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 23.440 2.103 0.744 0.698 0.833 0.611 CB 1.509 19 residues pruned to eliminate duplicates Z: 20 22.175 2.072 0.842 0.698 0.842 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 20 20.766 2.065 0.759 0.650 0.789 0.474 CB 1.445 20 residues pruned to eliminate duplicates Z: 9 10.063 2.037 0.791 0.326 0.750 0.625 CB 1.575 9 residues pruned to eliminate duplicates Z: 16 14.208 1.905 0.685 0.409 0.867 0.667 O 1.450 16 residues pruned to eliminate duplicates Z: 15 10.909 1.972 0.404 0.396 0.857 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 27 14.456 1.906 0.610 0.408 0.846 0.462 CB 1.203 27 residues pruned to eliminate duplicates Z: 17 11.689 1.889 0.494 0.458 0.812 0.688 CB 1.330 17 residues pruned to eliminate duplicates Z: 17 12.099 1.838 0.452 0.441 0.875 0.562 CB 1.376 17 residues pruned to eliminate duplicates Z: 28 27.020 2.065 0.842 0.608 0.852 0.593 CB 1.449 29 residues pruned to eliminate duplicates Z: 6 3.544 1.288 0.458 0.462 1.000 0.600 O 0.877 Z: 6 6.313 1.672 1.441 0.423 0.800 0.400 CA 0.937 6 residues pruned to eliminate duplicates Z: 11 9.373 1.994 0.463 0.465 0.800 0.600 CB 1.316 11 residues pruned to eliminate duplicates Z: 8 9.519 2.087 0.555 0.686 0.857 0.714 CB 1.090 9 residues pruned to eliminate duplicates Z: 6 5.765 1.645 1.161 0.404 0.800 0.600 N 1.003 6 residues pruned to eliminate duplicates Z: 11 8.073 1.939 0.504 0.403 0.700 0.500 CB 1.385 8 residues pruned to eliminate duplicates Z: 9 6.264 1.721 0.804 0.339 0.750 0.250 CB 1.134 Z: 8 3.277 1.423 0.530 0.268 0.714 0.286 N 1.037 8 residues pruned to eliminate duplicates Z: 20 12.602 1.983 0.363 0.467 0.842 0.579 CB 1.313 29 residues pruned to eliminate duplicates Z: 21 10.529 1.988 0.372 0.401 0.800 0.600 CB 1.198 Z: 6 5.152 1.857 0.276 0.418 1.000 0.200 CB 1.059 6 residues pruned to eliminate duplicates Z: 14 19.968 2.016 0.741 0.563 1.000 0.692 CB 1.484 21 residues pruned to eliminate duplicates Z: 6 10.251 1.950 0.470 0.436 1.000 0.800 O 1.708 6 residues pruned to eliminate duplicates Z: 15 13.963 1.992 0.682 0.456 0.929 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 25 16.655 1.947 0.844 0.531 0.833 0.625 CB 1.103 35 residues pruned to eliminate duplicates Z: 7 6.437 1.851 0.331 0.485 0.833 0.500 N 1.300 7 residues pruned to eliminate duplicates Z: 13 22.833 2.042 1.020 0.607 1.000 0.917 CB 1.443 14 residues pruned to eliminate duplicates 6 1.631 1.079 0.674 0.385 1.000 1.000 N 0.456 ? Z: 8 3.460 1.289 1.109 0.475 0.714 0.571 CB 0.691 8 residues pruned to eliminate duplicates Z: 20 7.566 1.799 0.290 0.480 0.842 0.368 CB 0.906 22 residues pruned to eliminate duplicates Z: 6 2.507 1.215 0.472 0.290 0.800 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 12 6.902 1.788 0.339 0.439 0.818 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 12 10.702 1.790 0.827 0.578 0.818 0.545 CB 1.119 13 residues pruned to eliminate duplicates Z: 7 2.882 1.226 0.580 0.308 1.000 0.500 CB 0.752 6 1.820 1.097 0.765 0.412 0.600 0.600 O 0.768 ? Z: 8 4.448 1.499 0.831 0.262 0.857 0.429 N 0.938 8 residues pruned to eliminate duplicates Z: 12 13.553 2.010 0.433 0.629 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 15 11.527 1.895 0.246 0.592 0.929 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 11.560 1.901 0.594 0.550 0.857 0.500 CB 1.133 15 residues pruned to eliminate duplicates Z: 8 6.004 1.610 0.174 0.582 1.000 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 6 4.125 1.232 1.180 0.424 1.000 0.800 CA 0.743 6 residues pruned to eliminate duplicates Z: 17 12.764 2.056 0.543 0.442 0.812 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 32 22.933 2.065 0.549 0.557 0.903 0.613 CB 1.348 32 residues pruned to eliminate duplicates Z: 31 20.625 2.058 0.570 0.584 0.900 0.733 CB 1.194 31 residues pruned to eliminate duplicates Z: 30 23.947 2.072 0.562 0.623 0.966 0.759 CB 1.268 30 residues pruned to eliminate duplicates Z: 14 19.817 2.161 0.637 0.738 0.923 0.846 CB 1.360 14 residues pruned to eliminate duplicates Z: 31 23.147 2.056 0.679 0.587 0.900 0.700 CB 1.251 36 residues pruned to eliminate duplicates Z: 6 6.862 1.591 0.749 0.415 1.000 0.600 CA 1.206 6 residues pruned to eliminate duplicates Z: 30 23.581 2.135 0.654 0.581 0.862 0.724 CB 1.330 30 residues pruned to eliminate duplicates Z: 30 22.385 1.998 0.624 0.625 0.931 0.690 CB 1.223 30 residues pruned to eliminate duplicates Z: 30 26.638 2.136 0.677 0.619 0.931 0.759 CB 1.325 30 residues pruned to eliminate duplicates Z: 31 25.752 2.126 0.744 0.605 0.933 0.700 CB 1.229 31 residues pruned to eliminate duplicates Z: 37 17.161 1.993 0.656 0.373 0.861 0.556 CB 1.152 37 residues pruned to eliminate duplicates Z: 47 23.887 2.052 0.570 0.483 0.870 0.543 CB 1.279 47 residues pruned to eliminate duplicates Z: 50 24.815 2.025 0.624 0.453 0.898 0.592 CB 1.260 50 residues pruned to eliminate duplicates Z: 31 21.622 2.076 0.697 0.484 0.933 0.533 CB 1.220 31 residues pruned to eliminate duplicates Z: 49 19.015 2.003 0.616 0.424 0.833 0.479 CB 1.101 49 residues pruned to eliminate duplicates Z: 40 17.400 1.961 0.591 0.407 0.821 0.513 CB 1.200 40 residues pruned to eliminate duplicates Z: 46 25.878 2.088 0.650 0.480 0.911 0.622 CB 1.254 46 residues pruned to eliminate duplicates Z: 6 7.597 1.818 0.711 0.458 0.800 0.600 O 1.425 6 residues pruned to eliminate duplicates Z: 11 5.366 1.717 0.866 0.246 0.600 0.300 CB 1.182 11 residues pruned to eliminate duplicates Z: 34 13.164 2.021 0.424 0.398 0.758 0.636 CB 1.170 34 residues pruned to eliminate duplicates Z: 34 18.685 2.049 0.634 0.555 0.879 0.667 CB 1.048 34 residues pruned to eliminate duplicates Z: 45 21.053 2.049 0.579 0.525 0.864 0.705 CB 1.109 45 residues pruned to eliminate duplicates Z: 36 17.514 1.995 0.587 0.386 0.857 0.571 CB 1.231 36 residues pruned to eliminate duplicates Z: 49 23.953 2.052 0.590 0.479 0.875 0.625 CB 1.237 49 residues pruned to eliminate duplicates Z: 30 13.756 1.918 0.645 0.360 0.793 0.448 CB 1.187 38 residues pruned to eliminate duplicates Z: 6 10.385 2.121 0.579 0.558 1.000 0.400 CB 1.311 6 residues pruned to eliminate duplicates Z: 19 11.554 1.828 0.636 0.288 0.833 0.389 CB 1.386 19 residues pruned to eliminate duplicates Z: 15 16.651 1.953 0.720 0.537 0.929 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 24 12.174 1.915 0.541 0.382 0.826 0.391 CB 1.181 24 residues pruned to eliminate duplicates Z: 22 11.984 1.846 0.613 0.506 0.810 0.524 CB 1.078 22 residues pruned to eliminate duplicates Z: 21 14.546 1.875 0.679 0.502 0.850 0.500 CB 1.213 21 residues pruned to eliminate duplicates Z: 15 16.113 1.841 0.556 0.694 0.929 0.714 CB 1.356 15 residues pruned to eliminate duplicates Z: 35 20.345 1.944 0.672 0.505 0.853 0.706 CB 1.253 35 residues pruned to eliminate duplicates Z: 17 12.329 1.849 0.519 0.507 0.938 0.500 CB 1.163 17 residues pruned to eliminate duplicates Z: 53 22.076 2.018 0.551 0.481 0.885 0.635 CB 1.127 52 residues pruned to eliminate duplicates Z: 21 16.479 1.844 0.479 0.849 0.900 0.800 CB 1.113 21 residues pruned to eliminate duplicates Z: 15 24.734 2.008 0.631 0.911 1.000 0.929 CB 1.431 15 residues pruned to eliminate duplicates Z: 26 22.422 1.859 0.401 0.763 1.000 0.680 CB 1.363 26 residues pruned to eliminate duplicates Z: 13 18.393 1.977 0.572 0.828 0.917 0.833 CB 1.403 13 residues pruned to eliminate duplicates Z: 18 22.591 1.964 0.673 0.805 0.941 0.824 CB 1.357 18 residues pruned to eliminate duplicates Z: 18 16.305 1.847 0.706 0.780 0.882 0.765 CB 1.111 18 residues pruned to eliminate duplicates Z: 21 20.879 1.926 0.725 0.726 0.800 0.550 CB 1.432 21 residues pruned to eliminate duplicates Z: 18 23.654 1.954 0.874 0.853 0.882 0.765 CB 1.312 18 residues pruned to eliminate duplicates Z: 27 20.736 1.875 0.376 0.718 0.962 0.731 CB 1.346 27 residues pruned to eliminate duplicates Z: 24 22.952 1.819 0.726 0.635 0.913 0.652 CB 1.471 24 residues pruned to eliminate duplicates Z: 30 23.021 1.863 0.728 0.737 0.931 0.621 CB 1.154 30 residues pruned to eliminate duplicates Z: 18 23.620 1.908 0.946 0.855 0.882 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 20 24.753 1.881 0.914 0.756 0.947 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 19 27.241 1.908 0.966 0.821 1.000 0.778 CB 1.296 19 residues pruned to eliminate duplicates Z: 20 27.180 1.932 0.802 0.853 0.947 0.737 CB 1.397 20 residues pruned to eliminate duplicates Z: 19 19.948 1.826 0.954 0.679 0.778 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 16 18.655 1.836 0.898 0.731 0.800 0.667 CB 1.404 16 residues pruned to eliminate duplicates Z: 25 13.708 1.809 0.562 0.507 0.750 0.625 CB 1.311 23 residues pruned to eliminate duplicates Z: 7 3.124 1.126 0.771 0.477 0.833 0.333 CB 0.785 7 residues pruned to eliminate duplicates Z: 28 18.571 1.814 0.616 0.612 0.889 0.593 CB 1.234 28 residues pruned to eliminate duplicates Z: 29 16.215 1.854 0.462 0.501 0.857 0.643 CB 1.318 29 residues pruned to eliminate duplicates Z: 32 16.402 1.766 0.525 0.508 0.839 0.581 CB 1.295 32 residues pruned to eliminate duplicates Z: 29 18.356 1.830 0.549 0.577 0.893 0.679 CB 1.272 29 residues pruned to eliminate duplicates Z: 26 20.256 1.906 0.543 0.609 0.880 0.680 CB 1.411 26 residues pruned to eliminate duplicates Z: 28 21.254 1.862 0.634 0.622 0.926 0.630 CB 1.294 31 residues pruned to eliminate duplicates Z: 7 3.473 1.377 0.716 0.349 0.833 0.667 CB 0.848 7 residues pruned to eliminate duplicates Z: 29 19.241 1.864 0.519 0.585 0.893 0.821 CB 1.325 35 residues pruned to eliminate duplicates Z: 29 16.339 1.864 0.397 0.498 0.929 0.679 CB 1.280 29 residues pruned to eliminate duplicates Z: 30 18.259 1.860 0.452 0.503 0.931 0.759 CB 1.343 30 residues pruned to eliminate duplicates Z: 32 18.979 1.808 0.536 0.489 0.935 0.710 CB 1.327 32 residues pruned to eliminate duplicates Z: 28 17.582 1.886 0.476 0.526 0.926 0.741 CB 1.280 28 residues pruned to eliminate duplicates Z: 30 16.150 1.830 0.425 0.475 0.966 0.793 CB 1.221 30 residues pruned to eliminate duplicates Z: 31 18.179 1.839 0.429 0.551 0.933 0.767 CB 1.287 29 residues pruned to eliminate duplicates Z: 7 7.654 1.784 0.442 0.562 1.000 0.833 N 1.144 7 residues pruned to eliminate duplicates Z: 12 5.921 2.080 0.134 0.275 0.727 0.364 CB 1.343 12 residues pruned to eliminate duplicates Z: 18 7.523 2.023 0.198 0.310 0.706 0.353 CB 1.317 18 residues pruned to eliminate duplicates Z: 16 9.003 1.913 0.414 0.407 0.800 0.600 CB 1.185 16 residues pruned to eliminate duplicates Z: 15 7.993 1.974 0.268 0.368 0.929 0.500 CB 1.060 15 residues pruned to eliminate duplicates Z: 16 10.143 1.953 0.652 0.358 0.733 0.400 CB 1.289 16 residues pruned to eliminate duplicates Z: 17 9.572 1.904 0.525 0.437 0.750 0.500 CB 1.173 17 residues pruned to eliminate duplicates Z: 29 11.788 1.872 0.437 0.452 0.857 0.643 CB 1.015 48 residues pruned to eliminate duplicates Z: 6 3.931 1.436 0.720 0.269 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 16 15.045 1.785 0.524 0.578 0.933 0.400 CB 1.419 16 residues pruned to eliminate duplicates Z: 15 17.310 1.799 0.737 0.605 0.929 0.714 CB 1.443 14 residues pruned to eliminate duplicates Z: 6 4.030 1.383 1.033 0.292 0.800 0.600 O 1.011 7 residues pruned to eliminate duplicates Z: 8 8.747 1.657 0.708 0.483 1.000 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 20 12.761 1.818 0.564 0.452 0.842 0.474 CB 1.284 14 residues pruned to eliminate duplicates Z: 8 12.913 1.896 0.885 0.583 0.857 0.571 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 12.372 1.858 0.979 0.651 0.833 0.667 CB 1.432 6 residues pruned to eliminate duplicates Z: 8 11.110 1.577 1.042 0.654 0.857 0.429 CB 1.319 8 residues pruned to eliminate duplicates Z: 6 7.485 1.927 0.833 0.397 1.000 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 11 10.455 1.864 0.984 0.422 0.800 0.500 CB 1.212 11 residues pruned to eliminate duplicates 8 1.265 1.287 0.596 0.071 0.429 0.000 N 0.950 ? Z: 20 14.555 1.771 0.566 0.401 0.947 0.579 CB 1.411 20 residues pruned to eliminate duplicates Z: 7 3.470 1.583 0.354 0.447 0.833 0.333 CB 0.837 Z: 7 2.961 1.588 0.041 0.394 0.833 0.500 CB 0.981 5 residues pruned to eliminate duplicates Z: 23 23.850 1.939 0.527 0.831 0.955 0.727 CB 1.351 20 residues pruned to eliminate duplicates Z: 24 23.300 1.708 0.733 0.829 0.957 0.565 CB 1.292 24 residues pruned to eliminate duplicates Z: 17 23.649 2.003 0.576 0.840 1.000 0.750 CB 1.398 17 residues pruned to eliminate duplicates Z: 16 15.892 1.951 0.520 0.839 0.800 0.733 CB 1.292 16 residues pruned to eliminate duplicates Z: 22 24.042 1.984 0.540 0.799 0.952 0.667 CB 1.387 31 residues pruned to eliminate duplicates Z: 22 17.153 1.983 0.406 0.553 0.810 0.429 CB 1.575 22 residues pruned to eliminate duplicates Z: 16 24.658 2.091 0.672 0.790 1.000 0.667 CB 1.411 16 residues pruned to eliminate duplicates Z: 17 21.272 2.026 0.678 0.752 0.875 0.562 CB 1.428 17 residues pruned to eliminate duplicates Z: 24 14.777 1.986 0.367 0.631 0.870 0.565 CB 1.154 24 residues pruned to eliminate duplicates Z: 17 24.400 2.072 0.530 0.879 0.938 0.875 CB 1.488 17 residues pruned to eliminate duplicates Z: 17 22.895 2.029 0.642 0.861 0.938 0.750 CB 1.346 17 residues pruned to eliminate duplicates Z: 20 17.902 2.041 0.491 0.635 0.842 0.526 CB 1.413 20 residues pruned to eliminate duplicates Z: 36 23.226 1.875 0.534 0.649 0.886 0.686 CB 1.342 51 residues pruned to eliminate duplicates Z: 36 18.053 1.956 0.391 0.526 0.914 0.629 CB 1.195 36 residues pruned to eliminate duplicates Z: 17 21.785 2.080 0.578 0.745 0.875 0.688 CB 1.524 17 residues pruned to eliminate duplicates Z: 17 24.155 2.076 0.627 0.800 0.938 0.625 CB 1.467 17 residues pruned to eliminate duplicates Z: 18 20.990 2.049 0.526 0.750 0.941 0.529 CB 1.384 18 residues pruned to eliminate duplicates Z: 16 24.951 2.074 0.759 0.792 0.867 0.733 CB 1.577 16 residues pruned to eliminate duplicates Z: 18 23.187 2.103 0.706 0.811 0.882 0.765 CB 1.355 18 residues pruned to eliminate duplicates Z: 25 18.909 2.048 0.550 0.590 0.917 0.458 CB 1.217 25 residues pruned to eliminate duplicates Z: 26 7.601 1.880 0.136 0.324 0.800 0.480 CB 1.080 26 residues pruned to eliminate duplicates Z: 46 18.219 1.909 0.371 0.530 0.889 0.467 CB 1.133 46 residues pruned to eliminate duplicates Z: 21 8.813 1.907 0.238 0.428 0.900 0.450 CB 0.999 21 residues pruned to eliminate duplicates Z: 10 5.374 1.786 0.386 0.362 0.778 0.333 CB 1.079 Z: 6 4.194 1.671 1.038 0.226 0.600 0.600 N 1.265 6 residues pruned to eliminate duplicates Z: 37 21.836 1.978 0.450 0.577 0.917 0.583 CB 1.286 47 residues pruned to eliminate duplicates Z: 37 21.263 1.956 0.536 0.570 0.861 0.583 CB 1.280 37 residues pruned to eliminate duplicates Z: 9 7.056 1.894 0.556 0.482 0.875 0.750 CB 0.985 9 residues pruned to eliminate duplicates Z: 20 10.446 1.896 0.393 0.466 0.737 0.632 CB 1.275 20 residues pruned to eliminate duplicates Z: 15 10.603 1.800 0.537 0.497 0.857 0.643 CB 1.199 15 residues pruned to eliminate duplicates Z: 16 10.228 1.876 0.588 0.452 0.800 0.467 CB 1.164 16 residues pruned to eliminate duplicates Z: 19 8.537 1.876 0.360 0.418 0.722 0.611 CB 1.190 19 residues pruned to eliminate duplicates Z: 36 19.968 1.975 0.458 0.539 0.886 0.486 CB 1.274 36 residues pruned to eliminate duplicates Z: 49 19.358 1.884 0.602 0.536 0.854 0.458 CB 1.046 49 residues pruned to eliminate duplicates Z: 14 11.211 1.876 0.639 0.520 0.846 0.538 CB 1.172 14 residues pruned to eliminate duplicates Z: 22 10.303 1.813 0.518 0.403 0.762 0.619 CB 1.188 22 residues pruned to eliminate duplicates Z: 15 10.509 1.823 0.562 0.542 0.929 0.714 CB 1.019 15 residues pruned to eliminate duplicates Z: 15 10.885 1.829 0.577 0.559 0.929 0.643 CB 1.026 15 residues pruned to eliminate duplicates Z: 21 7.964 1.771 0.404 0.495 0.900 0.650 CB 0.799 21 residues pruned to eliminate duplicates Z: 49 22.536 1.886 0.554 0.592 0.917 0.646 CB 1.109 49 residues pruned to eliminate duplicates Z: 7 4.972 1.729 0.474 0.476 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 32 13.635 1.784 0.506 0.405 0.839 0.581 CB 1.201 32 residues pruned to eliminate duplicates Z: 10 5.564 1.824 0.385 0.323 0.778 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 26 14.765 1.843 0.504 0.477 0.880 0.640 CB 1.240 26 residues pruned to eliminate duplicates Z: 37 18.714 1.845 0.638 0.457 0.861 0.556 CB 1.253 32 residues pruned to eliminate duplicates Z: 12 5.297 1.764 0.090 0.419 0.909 0.636 CB 0.994 12 residues pruned to eliminate duplicates Z: 22 14.595 1.862 0.493 0.519 0.952 0.667 CB 1.180 22 residues pruned to eliminate duplicates Z: 12 6.599 1.719 0.527 0.434 0.818 0.455 CB 0.992 12 residues pruned to eliminate duplicates Z: 28 15.818 1.809 0.355 0.509 0.963 0.593 CB 1.278 28 residues pruned to eliminate duplicates Z: 24 12.359 1.829 0.362 0.503 0.870 0.565 CB 1.187 24 residues pruned to eliminate duplicates Z: 24 12.965 1.854 0.300 0.496 0.913 0.609 CB 1.233 24 residues pruned to eliminate duplicates Z: 24 14.197 1.807 0.381 0.510 0.957 0.609 CB 1.228 24 residues pruned to eliminate duplicates Z: 26 15.046 1.827 0.479 0.552 0.880 0.680 CB 1.203 26 residues pruned to eliminate duplicates Z: 26 19.551 1.854 0.516 0.609 0.960 0.640 CB 1.307 28 residues pruned to eliminate duplicates Z: 6 7.709 1.579 0.708 0.471 1.000 1.000 N 1.316 6 residues pruned to eliminate duplicates Z: 12 20.401 1.968 0.644 0.671 1.000 0.636 CB 1.624 12 residues pruned to eliminate duplicates Z: 6 4.424 1.380 0.701 0.366 1.000 0.800 N 0.973 6 residues pruned to eliminate duplicates Z: 23 13.429 1.836 0.496 0.555 0.818 0.636 CB 1.207 23 residues pruned to eliminate duplicates Z: 16 16.591 1.858 0.695 0.657 0.867 0.800 CB 1.357 16 residues pruned to eliminate duplicates Z: 23 17.814 1.870 0.585 0.614 0.955 0.773 CB 1.205 22 residues pruned to eliminate duplicates Z: 6 7.013 1.664 0.885 0.437 0.800 0.600 O 1.333 6 residues pruned to eliminate duplicates Z: 13 24.463 1.917 0.821 0.849 1.000 0.917 CB 1.500 14 residues pruned to eliminate duplicates Z: 18 9.442 1.750 0.413 0.391 0.882 0.588 CB 1.178 18 residues pruned to eliminate duplicates Z: 15 7.874 1.833 0.396 0.380 0.714 0.571 CB 1.308 15 residues pruned to eliminate duplicates Z: 9 6.641 1.754 0.631 0.393 0.750 0.750 CB 1.226 8 residues pruned to eliminate duplicates Z: 21 14.189 1.938 0.239 0.870 0.950 0.850 CB 1.015 21 residues pruned to eliminate duplicates Z: 14 14.356 2.077 0.446 0.771 0.923 0.769 CB 1.130 14 residues pruned to eliminate duplicates Z: 21 16.781 2.000 0.184 0.870 1.000 0.750 CB 1.156 21 residues pruned to eliminate duplicates Z: 18 19.089 2.085 0.346 0.889 1.000 0.882 CB 1.188 18 residues pruned to eliminate duplicates Z: 21 17.513 2.002 0.352 0.856 1.000 0.800 CB 1.067 21 residues pruned to eliminate duplicates Z: 20 17.205 1.995 0.461 0.852 0.895 0.684 CB 1.120 20 residues pruned to eliminate duplicates Z: 24 18.205 1.942 0.592 0.743 0.957 0.739 CB 1.033 21 residues pruned to eliminate duplicates Z: 21 20.361 2.032 0.574 0.856 0.900 0.750 CB 1.167 24 residues pruned to eliminate duplicates Z: 21 19.184 1.966 0.677 0.879 0.900 0.600 CB 1.048 20 residues pruned to eliminate duplicates Z: 20 18.091 2.014 0.650 0.883 0.895 0.684 CB 1.009 21 residues pruned to eliminate duplicates Z: 20 21.764 2.044 0.639 0.889 0.895 0.737 CB 1.199 20 residues pruned to eliminate duplicates Z: 23 18.990 1.962 0.529 0.772 1.000 0.727 CB 1.061 21 residues pruned to eliminate duplicates Z: 21 22.108 2.058 0.483 0.907 1.000 0.850 CB 1.151 23 residues pruned to eliminate duplicates Z: 21 24.346 1.982 0.678 0.902 1.000 0.800 CB 1.167 20 residues pruned to eliminate duplicates Z: 23 20.111 1.929 0.583 0.877 0.909 0.636 CB 1.122 23 residues pruned to eliminate duplicates Z: 22 19.531 2.025 0.601 0.831 0.952 0.667 CB 1.037 22 residues pruned to eliminate duplicates Z: 22 23.283 2.028 0.776 0.862 0.905 0.762 CB 1.145 22 residues pruned to eliminate duplicates Z: 23 24.346 2.008 0.848 0.843 0.955 0.727 CB 1.091 37 residues pruned to eliminate duplicates Z: 22 23.880 1.948 0.837 0.863 0.952 0.524 CB 1.121 22 residues pruned to eliminate duplicates Z: 38 23.229 1.927 0.554 0.632 0.946 0.649 CB 1.191 45 residues pruned to eliminate duplicates Z: 22 22.835 2.051 0.803 0.823 0.905 0.619 CB 1.126 22 residues pruned to eliminate duplicates Z: 9 5.727 1.728 0.108 0.316 0.875 0.625 CB 1.481 9 residues pruned to eliminate duplicates Z: 14 3.799 1.691 0.322 0.202 0.615 0.231 CB 1.091 14 residues pruned to eliminate duplicates Z: 10 6.651 1.729 0.354 0.301 1.000 0.556 CB 1.182 10 residues pruned to eliminate duplicates Z: 34 21.753 1.940 0.534 0.561 0.970 0.576 CB 1.237 34 residues pruned to eliminate duplicates Z: 8 5.217 1.876 0.141 0.401 0.714 0.571 CB 1.432 8 residues pruned to eliminate duplicates Z: 17 8.653 1.696 0.472 0.293 0.750 0.438 O 1.456 17 residues pruned to eliminate duplicates Z: 20 10.243 1.809 0.392 0.374 0.842 0.579 CB 1.267 20 residues pruned to eliminate duplicates Z: 18 12.428 1.804 0.353 0.420 0.882 0.647 CB 1.522 18 residues pruned to eliminate duplicates Z: 6 4.709 1.457 0.620 0.297 1.000 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 13 8.171 1.777 0.341 0.410 0.750 0.667 CB 1.451 12 residues pruned to eliminate duplicates Z: 14 19.327 2.041 0.922 0.839 1.000 0.692 CB 1.020 14 residues pruned to eliminate duplicates Z: 19 13.529 1.889 0.732 0.632 0.889 0.611 CB 0.969 19 residues pruned to eliminate duplicates Z: 14 7.984 1.836 0.597 0.606 0.769 0.231 CB 0.888 14 residues pruned to eliminate duplicates Z: 19 12.717 1.847 0.803 0.679 0.778 0.389 CB 0.981 19 residues pruned to eliminate duplicates Z: 17 19.517 1.917 0.867 0.821 0.938 0.500 CB 1.101 17 residues pruned to eliminate duplicates Z: 18 16.797 1.880 1.044 0.749 0.882 0.412 CB 0.962 18 residues pruned to eliminate duplicates Z: 19 17.533 1.916 0.882 0.703 0.889 0.500 CB 1.072 19 residues pruned to eliminate duplicates Z: 19 15.716 1.901 0.715 0.779 0.944 0.444 CB 0.941 19 residues pruned to eliminate duplicates Z: 23 18.456 1.832 0.965 0.780 0.909 0.636 CB 0.939 23 residues pruned to eliminate duplicates Z: 10 10.296 1.850 0.909 0.759 0.778 0.444 CB 0.992 10 residues pruned to eliminate duplicates Z: 13 11.509 1.804 1.192 0.597 0.667 0.417 CB 1.149 13 residues pruned to eliminate duplicates Z: 19 16.033 1.898 1.006 0.725 0.778 0.167 CB 1.042 19 residues pruned to eliminate duplicates Z: 16 16.086 1.955 1.130 0.907 0.800 0.267 CB 0.886 16 residues pruned to eliminate duplicates Z: 31 15.127 1.856 0.728 0.364 0.800 0.300 CB 1.245 59 residues pruned to eliminate duplicates Z: 14 12.339 1.900 0.945 0.638 0.769 0.385 CB 1.058 14 residues pruned to eliminate duplicates Z: 16 15.797 1.781 1.048 0.712 0.867 0.333 CB 1.064 16 residues pruned to eliminate duplicates Z: 33 23.452 1.885 0.849 0.682 0.938 0.469 CB 1.073 33 residues pruned to eliminate duplicates Z: 20 6.890 1.736 0.218 0.392 0.789 0.316 CB 1.061 Z: 9 2.861 1.546 0.561 0.272 0.625 0.500 CB 0.869 9 residues pruned to eliminate duplicates Z: 14 7.169 1.857 0.219 0.323 0.769 0.308 CB 1.386 15 residues pruned to eliminate duplicates Z: 6 5.353 1.708 0.781 0.339 0.800 0.400 N 1.172 6 residues pruned to eliminate duplicates Z: 27 22.733 1.922 0.759 0.599 0.962 0.538 CB 1.248 46 residues pruned to eliminate duplicates Z: 11 9.947 1.963 0.242 0.330 1.000 0.300 O 1.554 Z: 6 5.847 1.787 0.692 0.261 0.800 0.400 N 1.420 6 residues pruned to eliminate duplicates Z: 8 7.946 1.951 0.289 0.433 0.857 0.286 CB 1.493 8 residues pruned to eliminate duplicates Z: 15 8.427 1.899 0.363 0.296 0.786 0.429 CB 1.391 11 residues pruned to eliminate duplicates Z: 6 3.758 1.493 0.540 0.287 1.000 0.200 CB 0.929 Z: 6 4.159 1.682 0.325 0.296 0.800 0.200 CA 1.310 Z: 7 6.388 1.640 0.638 0.361 0.833 0.500 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 3.501 1.632 0.606 0.475 1.000 0.400 CB 0.613 6 residues pruned to eliminate duplicates 6 1.861 1.405 0.420 0.300 0.600 0.200 N 0.869 ? Z: 6 4.443 1.635 1.169 0.252 0.800 0.600 O 0.931 6 residues pruned to eliminate duplicates Z: 15 18.332 2.083 0.658 0.595 0.857 0.500 CB 1.512 28 residues pruned to eliminate duplicates 6 1.995 1.713 0.628 0.340 0.600 0.200 CB 0.634 ? Z: 12 9.236 1.478 0.867 0.552 0.818 0.364 CB 1.173 12 residues pruned to eliminate duplicates Z: 18 20.103 2.066 0.741 0.413 0.882 0.412 CB 1.683 18 residues pruned to eliminate duplicates Z: 9 13.360 1.798 0.759 0.625 1.000 0.750 CB 1.328 9 residues pruned to eliminate duplicates Z: 16 27.069 2.064 1.107 0.588 0.933 0.533 CB 1.583 18 residues pruned to eliminate duplicates Z: 8 5.386 1.646 0.912 0.765 0.857 0.429 CB 0.597 8 residues pruned to eliminate duplicates Z: 16 21.176 1.998 0.905 0.562 0.867 0.533 CB 1.560 16 residues pruned to eliminate duplicates Z: 16 21.901 2.090 0.955 0.504 0.867 0.400 CB 1.590 16 residues pruned to eliminate duplicates Z: 15 19.452 2.116 0.819 0.465 0.857 0.500 CB 1.633 15 residues pruned to eliminate duplicates Z: 15 27.769 2.102 0.975 0.596 1.000 0.500 CB 1.631 16 residues pruned to eliminate duplicates Z: 7 4.083 1.415 0.705 0.334 0.833 0.333 CB 0.994 3 residues pruned to eliminate duplicates Z: 6 4.212 1.565 0.772 0.468 0.800 0.800 CB 0.877 Z: 19 10.234 1.794 0.501 0.826 0.944 0.833 CB 0.715 18 residues pruned to eliminate duplicates Z: 20 16.110 1.850 0.481 0.913 1.000 1.000 CB 0.955 20 residues pruned to eliminate duplicates Z: 12 5.636 1.700 0.364 0.561 0.909 0.545 CB 0.761 12 residues pruned to eliminate duplicates Z: 12 11.466 1.908 0.705 0.803 0.818 0.545 CB 0.997 12 residues pruned to eliminate duplicates Z: 15 8.262 1.790 0.562 0.521 0.786 0.571 CB 0.984 15 residues pruned to eliminate duplicates Z: 15 11.663 1.839 0.591 0.722 0.929 0.714 CB 0.939 15 residues pruned to eliminate duplicates Z: 14 9.071 1.890 0.661 0.687 0.769 0.462 CB 0.878 14 residues pruned to eliminate duplicates Z: 13 16.053 1.953 0.884 0.690 0.917 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 18 12.881 1.911 0.653 0.503 0.824 0.412 CB 1.198 18 residues pruned to eliminate duplicates Z: 17 11.571 1.925 0.583 0.709 0.875 0.688 CB 0.897 17 residues pruned to eliminate duplicates Z: 16 11.627 1.833 0.527 0.553 1.000 0.333 CB 1.019 16 residues pruned to eliminate duplicates Z: 14 13.614 1.959 0.605 0.664 1.000 0.692 CB 1.031 14 residues pruned to eliminate duplicates Z: 20 16.375 1.865 0.683 0.784 0.895 0.789 CB 1.042 20 residues pruned to eliminate duplicates Z: 19 16.774 1.867 0.667 0.722 0.944 0.667 CB 1.100 19 residues pruned to eliminate duplicates Z: 17 22.916 1.925 0.697 0.921 1.000 0.750 CB 1.234 17 residues pruned to eliminate duplicates Z: 18 20.494 1.902 0.772 0.912 0.941 0.706 CB 1.110 18 residues pruned to eliminate duplicates Z: 19 16.685 1.850 0.720 0.764 0.889 0.667 CB 1.101 19 residues pruned to eliminate duplicates Z: 18 20.626 1.912 0.843 0.743 0.882 0.588 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 10.416 1.793 0.601 0.688 0.750 0.750 CB 1.019 17 residues pruned to eliminate duplicates Z: 21 18.647 1.891 0.813 0.772 0.850 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 7 6.186 1.798 0.110 0.550 0.833 0.667 CB 1.446 7 residues pruned to eliminate duplicates Z: 7 8.031 1.858 0.318 0.584 1.000 1.000 N 1.235 7 residues pruned to eliminate duplicates Z: 10 5.832 1.743 0.097 0.450 0.889 0.556 CB 1.204 9 residues pruned to eliminate duplicates Z: 7 3.728 1.295 0.734 0.392 0.833 0.167 CB 0.912 6 1.739 1.280 0.892 0.263 0.800 0.800 N 0.526 ? Z: 6 5.181 1.597 0.282 0.332 1.000 0.400 CB 1.360 6 residues pruned to eliminate duplicates Z: 8 10.985 1.793 0.757 0.609 0.857 0.714 N 1.387 10 residues pruned to eliminate duplicates 473 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 9 D: 7 E: 8 F: 7 G: 9 H: 14 I: 7 J: 28 K: 24 L: 6 M: 10 N: 15 O: 35 P: 8 Q: 77 R: 30 S: 19 T: 9 U: 19 V: 51 W: 11 X: 6 Y: 15 Z: 25 Z: 7 CC for partial structure against native data = 33.50 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.753, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.887, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.897, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.900, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.903, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.903, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.902, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.901, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2457 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.266 2.083 0.466 0.490 0.714 0.571 CB 1.446 B: 8 12.282 2.021 0.901 0.615 0.857 0.714 CB 1.264 C: 32 21.061 2.094 0.747 0.582 0.871 0.677 CB 1.097 D: 9 13.124 2.144 0.443 0.662 0.875 0.750 CB 1.475 9 residues pruned to eliminate duplicates E: 18 25.751 1.844 1.075 0.834 1.000 0.706 CB 1.223 F: 6 15.791 2.098 0.733 0.837 1.000 1.000 CB 1.452 G: 10 4.520 1.965 0.244 0.365 0.667 0.556 CB 1.070 10 residues pruned to eliminate duplicates H: 10 15.802 2.087 1.038 0.572 0.889 0.667 CB 1.300 I: 8 14.598 1.596 1.101 0.775 1.000 0.571 N 1.290 J: 11 10.731 1.888 0.391 0.489 0.900 0.700 N 1.452 K: 9 10.432 1.993 0.423 0.786 0.875 0.875 CB 1.156 L: 17 26.391 1.984 0.586 0.881 1.000 0.875 CB 1.519 M: 17 14.660 2.012 0.622 0.541 0.812 0.562 CB 1.328 14 residues pruned to eliminate duplicates N: 18 7.782 1.721 0.632 0.224 0.765 0.529 CB 1.213 18 residues pruned to eliminate duplicates O: 17 26.183 1.959 0.728 0.906 1.000 0.875 CB 1.375 17 residues pruned to eliminate duplicates P: 9 15.773 2.140 0.332 0.572 1.000 0.625 CB 1.825 Q: 10 6.112 2.013 0.121 0.415 0.778 0.556 CB 1.269 10 residues pruned to eliminate duplicates R: 11 7.637 1.978 0.506 0.343 0.700 0.300 CB 1.374 11 residues pruned to eliminate duplicates S: 19 29.515 1.987 0.852 0.865 1.000 0.833 CB 1.385 18 residues pruned to eliminate duplicates T: 7 4.037 1.498 0.778 0.515 0.500 0.167 O 1.220 U: 32 15.823 1.981 0.527 0.409 0.871 0.419 CB 1.187 18 residues pruned to eliminate duplicates V: 22 15.990 2.084 0.671 0.499 0.810 0.667 CB 1.239 22 residues pruned to eliminate duplicates W: 8 10.568 2.003 0.336 0.816 0.857 0.857 CB 1.323 X: 12 17.693 1.869 0.883 0.776 1.000 0.545 CB 1.188 8 residues pruned to eliminate duplicates Y: 15 28.731 2.167 0.610 0.912 1.000 0.786 CB 1.558 16 residues pruned to eliminate duplicates Z: 8 8.053 1.827 0.808 0.354 0.714 0.571 CB 1.509 Z: 17 24.471 1.951 0.565 0.911 1.000 0.875 CB 1.420 17 residues pruned to eliminate duplicates Z: 14 7.038 1.809 0.115 0.445 0.846 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 11 8.607 2.020 0.630 0.310 0.800 0.400 CB 1.276 Z: 9 18.097 2.002 1.257 0.589 0.875 0.750 CB 1.487 9 residues pruned to eliminate duplicates Z: 6 8.165 1.782 0.633 0.631 0.800 0.800 O 1.387 Z: 28 14.648 1.836 0.553 0.556 0.815 0.667 CB 1.149 Z: 7 6.652 1.863 0.417 0.741 0.833 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 29 14.096 1.891 0.552 0.379 0.857 0.536 CB 1.206 29 residues pruned to eliminate duplicates Z: 13 7.638 1.931 0.083 0.537 0.917 0.500 CB 1.110 Z: 10 7.200 1.693 0.596 0.476 0.778 0.667 N 1.170 Z: 7 3.203 1.723 0.330 0.388 0.667 0.333 CB 0.964 Z: 14 12.314 2.077 0.497 0.551 0.769 0.538 CB 1.359 15 residues pruned to eliminate duplicates Z: 12 6.230 1.818 0.293 0.404 0.727 0.455 CB 1.216 Z: 19 14.130 1.976 0.634 0.465 0.833 0.611 CB 1.282 19 residues pruned to eliminate duplicates Z: 10 7.186 1.820 0.214 0.377 0.889 0.556 CB 1.391 Z: 16 10.129 1.843 0.426 0.490 0.800 0.600 CB 1.257 Z: 10 4.216 1.649 0.384 0.215 0.667 0.444 C 1.292 Z: 17 16.646 1.854 1.102 0.872 0.938 0.500 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 9.667 1.901 0.774 0.399 0.800 0.600 CB 1.259 Z: 16 30.182 1.986 0.796 0.910 1.000 0.867 CB 1.549 16 residues pruned to eliminate duplicates Z: 12 15.801 1.988 0.805 0.504 0.909 0.455 CB 1.454 9 residues pruned to eliminate duplicates Z: 8 7.900 1.830 0.987 0.323 0.714 0.571 N 1.397 Z: 10 11.748 2.017 0.421 0.570 0.778 0.667 CB 1.643 11 residues pruned to eliminate duplicates Z: 17 25.722 2.007 0.891 0.894 0.938 0.875 CB 1.297 16 residues pruned to eliminate duplicates Z: 15 16.392 1.943 0.927 0.896 1.000 0.857 CB 0.838 11 residues pruned to eliminate duplicates Z: 13 13.121 2.025 0.736 0.497 0.917 0.667 CB 1.180 15 residues pruned to eliminate duplicates Z: 10 7.952 1.976 0.290 0.477 0.778 0.444 CB 1.368 10 residues pruned to eliminate duplicates Z: 13 23.352 1.969 0.892 0.901 0.917 0.667 CB 1.410 13 residues pruned to eliminate duplicates Z: 15 28.356 2.146 0.817 0.887 1.000 0.714 CB 1.401 15 residues pruned to eliminate duplicates Z: 16 12.945 1.801 0.664 0.580 0.867 0.667 CB 1.192 Z: 9 6.250 1.614 0.631 0.413 0.750 0.500 N 1.225 Z: 7 2.861 1.683 0.474 0.240 0.667 0.333 CB 0.954 Z: 12 5.639 1.718 0.408 0.258 0.818 0.455 CB 1.133 12 residues pruned to eliminate duplicates Z: 10 14.162 1.972 0.641 0.641 1.000 0.778 CB 1.279 15 residues pruned to eliminate duplicates Z: 17 24.429 1.951 0.808 0.915 0.938 0.750 CB 1.306 17 residues pruned to eliminate duplicates Z: 7 11.918 1.937 0.770 0.390 1.000 0.333 N 1.595 7 residues pruned to eliminate duplicates Z: 14 7.989 1.879 0.267 0.460 0.846 0.538 CB 1.145 14 residues pruned to eliminate duplicates Z: 6 4.665 1.863 0.460 0.604 0.800 0.800 CB 0.869 Z: 6 4.770 1.949 0.959 0.300 0.600 0.400 CB 1.164 Z: 9 8.458 1.996 0.746 0.866 1.000 1.000 CB 0.628 9 residues pruned to eliminate duplicates Z: 14 8.844 1.986 0.402 0.385 0.769 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 13 14.575 1.811 1.083 0.481 0.917 0.583 N 1.239 13 residues pruned to eliminate duplicates Z: 19 24.323 1.861 0.832 0.901 1.000 0.667 CB 1.200 17 residues pruned to eliminate duplicates Z: 7 3.239 1.576 0.388 0.462 0.667 0.333 CB 0.943 Z: 9 14.280 1.967 0.951 0.688 0.875 0.750 CB 1.265 Z: 7 9.334 1.844 0.741 0.618 0.833 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 27 19.049 1.871 0.411 0.582 0.923 0.577 CB 1.417 28 residues pruned to eliminate duplicates Z: 17 9.239 1.973 0.269 0.355 0.812 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 33 18.567 2.039 0.643 0.419 0.844 0.594 CB 1.264 33 residues pruned to eliminate duplicates Z: 13 15.766 1.919 0.650 0.794 0.833 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 7 4.517 1.990 0.247 0.245 0.833 0.500 CB 1.198 Z: 8 8.441 1.993 0.229 0.748 0.857 0.857 CB 1.218 Z: 8 10.059 1.856 0.499 0.567 1.000 0.714 CB 1.281 Z: 8 7.979 1.990 0.444 0.547 0.714 0.571 CB 1.403 7 residues pruned to eliminate duplicates Z: 8 11.820 1.846 0.596 0.706 1.000 0.714 CB 1.257 7 residues pruned to eliminate duplicates Z: 31 20.982 2.100 0.628 0.630 0.867 0.833 CB 1.144 31 residues pruned to eliminate duplicates Z: 15 11.192 1.935 0.349 0.426 0.929 0.500 CB 1.334 12 residues pruned to eliminate duplicates Z: 12 6.603 1.983 0.392 0.283 0.636 0.364 CB 1.447 10 residues pruned to eliminate duplicates Z: 14 13.239 1.839 0.710 0.887 1.000 0.769 CB 0.841 Z: 14 7.363 1.960 0.241 0.405 0.769 0.692 CB 1.206 13 residues pruned to eliminate duplicates Z: 7 4.530 1.724 0.673 0.358 0.667 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 11 4.233 1.833 0.118 0.291 0.700 0.400 CB 1.179 Z: 12 13.061 1.740 0.695 0.639 0.909 0.636 CB 1.289 11 residues pruned to eliminate duplicates Z: 23 15.624 1.870 0.390 0.567 0.909 0.682 CB 1.321 23 residues pruned to eliminate duplicates Z: 13 7.850 1.751 0.801 0.403 0.667 0.583 CB 1.193 Z: 17 26.376 1.973 0.764 0.897 1.000 0.875 CB 1.356 17 residues pruned to eliminate duplicates Z: 11 7.167 1.915 0.658 0.285 0.700 0.500 CB 1.299 Z: 14 19.945 2.144 0.700 0.506 0.846 0.615 CB 1.782 19 residues pruned to eliminate duplicates Z: 6 2.700 1.638 -0.096 0.715 0.800 0.600 N 0.839 Z: 8 4.255 1.703 0.004 0.325 0.857 0.571 O 1.330 8 residues pruned to eliminate duplicates Z: 8 6.892 1.790 0.352 0.852 1.000 0.857 CB 0.797 8 residues pruned to eliminate duplicates Z: 19 6.320 1.791 0.263 0.313 0.722 0.444 CB 1.121 22 residues pruned to eliminate duplicates Z: 27 11.800 1.801 0.475 0.443 0.923 0.500 CB 1.001 23 residues pruned to eliminate duplicates Z: 8 10.505 1.835 0.876 0.920 1.000 0.857 CB 0.813 7 residues pruned to eliminate duplicates Z: 9 10.228 1.925 0.613 0.521 0.875 0.500 N 1.303 Z: 8 2.076 1.602 0.724 0.276 0.571 0.429 CB 0.641 Z: 10 16.297 1.779 0.938 0.684 0.889 0.778 N 1.498 10 residues pruned to eliminate duplicates Z: 25 16.337 1.846 0.540 0.517 0.833 0.625 CB 1.384 25 residues pruned to eliminate duplicates Z: 16 11.503 1.924 0.611 0.474 0.800 0.467 CB 1.230 16 residues pruned to eliminate duplicates Z: 12 6.698 1.842 0.043 0.398 0.818 0.727 CB 1.431 29 residues pruned to eliminate duplicates Z: 8 4.925 1.977 0.111 0.349 0.714 0.429 CB 1.398 8 residues pruned to eliminate duplicates Z: 14 10.836 1.974 0.258 0.681 0.846 0.769 CB 1.211 Z: 35 22.933 2.005 0.713 0.562 0.912 0.647 CB 1.182 39 residues pruned to eliminate duplicates Z: 17 6.884 1.747 0.535 0.401 0.625 0.562 CB 1.139 17 residues pruned to eliminate duplicates Z: 14 13.919 1.883 0.356 0.883 1.000 0.846 CB 1.093 Z: 14 14.252 1.791 0.469 0.805 0.923 0.769 CB 1.248 14 residues pruned to eliminate duplicates Z: 13 7.861 1.856 0.336 0.483 0.750 0.583 CB 1.241 14 residues pruned to eliminate duplicates Z: 23 12.152 1.793 0.497 0.383 0.864 0.545 CB 1.265 23 residues pruned to eliminate duplicates Z: 9 9.563 1.896 0.615 0.512 0.750 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 7 19.739 1.993 1.122 0.845 1.000 1.000 CB 1.417 6 residues pruned to eliminate duplicates Z: 18 18.830 1.806 1.004 0.928 0.941 0.882 CB 0.939 14 residues pruned to eliminate duplicates Z: 27 15.362 1.897 0.731 0.465 0.769 0.500 CB 1.236 27 residues pruned to eliminate duplicates Z: 12 16.298 2.015 0.710 0.648 1.000 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 7 6.000 1.837 0.168 0.500 0.833 0.833 N 1.370 7 residues pruned to eliminate duplicates Z: 16 14.063 1.816 0.428 0.633 0.933 0.800 CB 1.323 15 residues pruned to eliminate duplicates Z: 17 10.417 1.850 0.313 0.430 0.875 0.688 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 5.117 1.709 0.320 0.580 0.833 0.667 CB 1.029 Z: 33 11.269 1.727 0.527 0.490 0.719 0.531 CB 1.062 23 residues pruned to eliminate duplicates Z: 18 17.506 2.119 0.621 0.415 0.824 0.647 CB 1.639 18 residues pruned to eliminate duplicates Z: 33 17.895 2.061 0.621 0.526 0.844 0.719 CB 1.094 33 residues pruned to eliminate duplicates Z: 14 12.791 1.882 0.682 0.486 0.846 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 21 19.816 1.921 0.521 0.891 0.950 0.750 CB 1.148 13 residues pruned to eliminate duplicates Z: 9 11.778 1.773 0.717 0.609 0.875 0.875 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 6.604 1.875 0.247 0.383 0.750 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 6 5.604 1.763 0.299 0.515 0.800 0.400 CB 1.348 Z: 12 14.341 1.915 0.735 0.844 0.909 0.636 CB 1.065 12 residues pruned to eliminate duplicates Z: 9 4.737 1.811 0.202 0.397 0.625 0.500 O 1.372 Z: 32 20.443 2.064 0.580 0.560 0.903 0.581 CB 1.176 32 residues pruned to eliminate duplicates Z: 7 4.841 1.896 0.086 0.627 0.667 0.167 CB 1.277 Z: 9 6.062 1.630 0.335 0.454 0.875 0.625 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 6.924 1.851 0.544 0.838 0.833 0.667 CB 0.887 8 residues pruned to eliminate duplicates Z: 14 15.577 1.795 0.523 0.916 1.000 0.769 CB 1.116 14 residues pruned to eliminate duplicates Z: 14 7.256 1.747 0.738 0.278 0.692 0.308 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 6.010 1.878 0.568 0.529 0.750 0.500 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 3.567 1.563 -0.051 0.466 0.714 0.286 N 1.317 Z: 20 12.413 1.985 0.551 0.436 0.684 0.368 CB 1.443 20 residues pruned to eliminate duplicates Z: 10 3.726 1.528 0.324 0.326 0.556 0.222 CB 1.337 Z: 32 15.219 1.778 0.446 0.489 0.839 0.742 CB 1.281 32 residues pruned to eliminate duplicates Z: 14 12.990 1.946 0.562 0.415 1.000 0.538 CB 1.295 13 residues pruned to eliminate duplicates Z: 10 5.248 1.779 0.290 0.497 0.778 0.444 CB 0.984 11 residues pruned to eliminate duplicates Z: 10 4.437 1.902 0.173 0.388 0.667 0.444 CB 1.121 7 residues pruned to eliminate duplicates Z: 26 12.669 1.792 0.373 0.458 0.920 0.560 CB 1.169 27 residues pruned to eliminate duplicates Z: 15 32.563 2.007 1.174 0.897 1.000 0.857 CB 1.428 17 residues pruned to eliminate duplicates Z: 13 19.338 1.830 0.655 0.899 1.000 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 11.659 1.943 0.306 0.494 0.909 0.818 CB 1.533 13 residues pruned to eliminate duplicates Z: 17 12.079 1.730 0.454 0.613 0.812 0.688 CB 1.327 17 residues pruned to eliminate duplicates Z: 10 4.671 1.642 0.326 0.395 0.667 0.444 CB 1.198 Z: 22 10.955 1.804 0.394 0.382 0.810 0.524 CB 1.330 22 residues pruned to eliminate duplicates Z: 7 4.505 1.850 0.327 0.356 0.667 0.500 CB 1.313 Z: 9 3.058 1.907 0.493 0.301 0.375 0.250 CB 1.263 Z: 13 14.819 1.835 0.513 0.672 0.917 0.750 CB 1.434 13 residues pruned to eliminate duplicates Z: 14 11.002 1.922 0.531 0.457 0.846 0.769 CB 1.280 13 residues pruned to eliminate duplicates Z: 12 8.440 1.666 0.876 0.357 0.818 0.455 CB 1.161 7 residues pruned to eliminate duplicates Z: 28 16.839 1.858 0.401 0.500 0.926 0.556 CB 1.344 13 residues pruned to eliminate duplicates Z: 12 4.413 1.707 0.334 0.335 0.545 0.273 N 1.284 Z: 8 10.752 1.726 0.680 0.893 1.000 0.857 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 4.295 1.621 0.796 0.638 0.800 0.600 N 0.725 5 residues pruned to eliminate duplicates Z: 6 2.331 1.616 0.280 0.225 0.800 0.200 N 0.869 Z: 16 18.400 1.918 0.922 0.920 0.933 0.600 CB 0.972 17 residues pruned to eliminate duplicates Z: 8 5.105 1.756 0.343 0.509 0.714 0.571 CB 1.135 Z: 16 24.578 2.037 0.688 0.897 1.000 0.800 CB 1.321 16 residues pruned to eliminate duplicates Z: 8 8.287 1.757 0.751 0.820 0.857 0.857 CB 0.900 8 residues pruned to eliminate duplicates Z: 10 10.180 1.860 0.473 0.521 0.889 0.556 CB 1.364 9 residues pruned to eliminate duplicates Z: 6 6.907 1.642 0.769 0.441 0.800 0.400 N 1.413 Z: 10 7.084 1.774 0.598 0.797 0.889 0.667 CB 0.722 10 residues pruned to eliminate duplicates Z: 6 2.480 1.601 0.287 0.295 0.800 0.400 CB 0.846 Z: 8 7.709 1.744 0.720 0.363 0.857 0.714 CB 1.314 Z: 9 7.089 1.819 0.274 0.396 0.875 0.625 CB 1.380 3 residues pruned to eliminate duplicates Z: 13 14.180 1.871 1.004 0.570 0.917 0.667 CB 1.114 12 residues pruned to eliminate duplicates Z: 9 5.274 1.780 0.278 0.890 0.875 0.875 CB 0.674 9 residues pruned to eliminate duplicates Z: 8 5.696 1.928 0.297 0.349 0.714 0.429 N 1.419 8 residues pruned to eliminate duplicates Z: 13 13.288 1.995 0.454 0.870 0.917 0.833 CB 1.053 13 residues pruned to eliminate duplicates Z: 9 7.922 1.661 0.675 0.410 0.875 0.750 CB 1.265 5 residues pruned to eliminate duplicates Z: 23 15.299 2.011 0.469 0.502 0.864 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 35 23.752 2.088 0.798 0.521 0.912 0.735 CB 1.166 35 residues pruned to eliminate duplicates Z: 9 2.709 1.659 0.615 0.406 0.750 0.625 CB 0.526 Z: 16 19.733 1.895 0.912 0.892 1.000 0.600 CB 1.010 16 residues pruned to eliminate duplicates 7 1.318 1.566 0.273 0.389 0.667 0.500 CB 0.456 ? Z: 31 11.413 1.730 0.697 0.398 0.833 0.433 CB 0.948 45 residues pruned to eliminate duplicates Z: 10 14.911 1.976 0.939 0.853 1.000 0.778 CB 0.959 10 residues pruned to eliminate duplicates Z: 15 13.405 1.869 0.400 0.651 0.857 0.786 CB 1.387 16 residues pruned to eliminate duplicates Z: 6 4.186 1.457 0.554 0.757 0.800 0.800 CB 0.822 Z: 13 8.577 1.839 0.427 0.455 0.833 0.333 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 5.027 1.605 0.376 0.390 0.750 0.375 CB 1.205 Z: 20 12.364 1.860 0.441 0.498 0.947 0.632 CB 1.119 12 residues pruned to eliminate duplicates Z: 20 9.513 1.651 0.392 0.413 0.895 0.526 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 7.067 1.623 0.617 0.507 1.000 0.400 CB 1.197 Z: 8 4.454 1.460 0.151 0.512 0.857 0.571 N 1.155 Z: 9 6.876 1.612 0.481 0.687 0.875 0.500 CB 0.981 9 residues pruned to eliminate duplicates Z: 15 5.590 1.673 0.175 0.335 0.714 0.571 CB 1.275 Z: 18 12.976 1.899 0.771 0.385 0.824 0.529 CB 1.284 15 residues pruned to eliminate duplicates Z: 16 12.591 1.789 0.500 0.602 0.800 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 9 3.686 1.980 0.589 0.866 1.000 0.875 CB 0.303 Z: 8 10.872 1.745 0.806 0.640 1.000 0.857 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 3.789 1.553 0.195 0.322 0.889 0.222 CB 0.932 10 residues pruned to eliminate duplicates Z: 9 5.193 1.951 0.723 0.475 0.625 0.375 CB 0.896 Z: 17 7.041 1.770 0.544 0.444 0.688 0.688 CB 0.992 17 residues pruned to eliminate duplicates Z: 17 17.993 1.908 0.519 0.933 1.000 0.938 CB 1.083 17 residues pruned to eliminate duplicates Z: 11 4.870 1.737 0.353 0.365 0.800 0.700 CB 0.948 11 residues pruned to eliminate duplicates Z: 8 12.966 1.799 0.878 0.863 1.000 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 9 2.970 1.766 0.278 0.318 0.750 0.625 CB 0.759 6 residues pruned to eliminate duplicates Z: 11 8.583 1.898 0.505 0.736 0.800 0.500 CB 0.961 16 residues pruned to eliminate duplicates Z: 12 6.095 1.638 0.711 0.344 0.727 0.364 CB 1.068 12 residues pruned to eliminate duplicates Z: 6 6.910 1.777 0.353 0.776 1.000 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 14 19.950 1.867 0.902 0.905 1.000 0.692 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 8.984 1.749 0.772 0.659 1.000 0.429 CB 0.945 Z: 10 9.570 1.831 0.357 0.531 1.000 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 9 5.932 1.489 0.425 0.577 0.875 0.500 CB 1.049 Z: 8 5.484 1.707 0.520 0.450 0.857 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 14 8.676 1.850 0.791 0.520 0.692 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 9 2.169 1.443 0.256 0.201 0.625 0.375 O 0.967 Z: 14 9.293 1.914 0.367 0.511 0.923 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 16 8.682 1.838 0.091 0.562 0.933 0.667 CB 1.127 17 residues pruned to eliminate duplicates Z: 13 5.790 1.735 0.612 0.405 0.750 0.417 CB 0.880 Z: 12 12.652 1.971 0.160 0.892 1.000 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 7.101 1.946 0.318 0.476 0.900 0.700 CB 0.997 7 residues pruned to eliminate duplicates Z: 11 3.966 1.777 0.559 0.277 0.600 0.300 CB 0.970 11 residues pruned to eliminate duplicates Z: 8 3.630 1.924 0.199 0.461 0.714 0.429 CB 0.866 8 residues pruned to eliminate duplicates Z: 17 12.527 1.814 0.611 0.761 0.812 0.500 CB 1.046 17 residues pruned to eliminate duplicates Z: 6 4.642 1.812 0.050 0.294 1.000 0.400 O 1.374 Z: 12 5.533 1.703 0.337 0.438 0.818 0.364 CB 0.955 6 residues pruned to eliminate duplicates Z: 12 16.026 2.075 0.737 0.511 0.818 0.636 CB 1.620 37 residues pruned to eliminate duplicates 9 1.663 1.562 0.448 0.162 0.500 0.125 CB 0.786 ? Z: 11 6.806 1.534 0.731 0.333 0.800 0.500 CB 1.217 Z: 17 7.482 1.751 0.280 0.416 0.750 0.375 CB 1.215 22 residues pruned to eliminate duplicates Z: 7 16.259 1.846 0.656 0.835 1.000 0.833 CB 1.626 7 residues pruned to eliminate duplicates Z: 9 2.773 1.791 0.328 0.346 0.500 0.250 O 0.975 Z: 7 5.088 1.732 0.188 0.651 0.833 0.667 CB 1.053 6 residues pruned to eliminate duplicates Z: 10 8.557 1.900 0.238 0.661 0.889 0.778 CB 1.175 10 residues pruned to eliminate duplicates Z: 21 10.097 1.904 0.628 0.285 0.750 0.500 CB 1.237 18 residues pruned to eliminate duplicates Z: 7 9.607 1.794 0.234 0.764 1.000 1.000 CB 1.402 7 residues pruned to eliminate duplicates Z: 16 22.301 2.098 0.981 0.676 0.867 0.800 CB 1.360 29 residues pruned to eliminate duplicates Z: 17 12.405 1.818 0.657 0.645 0.875 0.562 CB 1.027 16 residues pruned to eliminate duplicates Z: 9 4.610 1.509 1.152 0.351 0.500 0.375 O 1.180 Z: 7 6.290 1.926 0.692 0.309 0.667 0.333 CB 1.460 Z: 10 4.350 1.528 0.592 0.199 0.667 0.222 O 1.279 Z: 10 3.871 1.733 -0.127 0.370 0.889 0.444 CB 1.104 10 residues pruned to eliminate duplicates Z: 7 4.666 2.060 -0.381 0.810 1.000 0.833 CB 1.140 Z: 14 5.090 1.645 0.452 0.325 0.692 0.462 CB 1.035 Z: 6 8.767 1.510 0.842 0.783 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 12 5.307 1.568 0.370 0.446 0.636 0.364 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 7.830 1.838 0.282 0.733 0.875 0.750 CB 1.088 9 residues pruned to eliminate duplicates Z: 12 7.795 1.648 0.687 0.286 0.818 0.273 N 1.315 10 residues pruned to eliminate duplicates Z: 6 2.712 1.429 -0.172 0.657 1.000 0.800 CB 0.885 Z: 10 6.748 1.450 0.708 0.521 0.778 0.556 CB 1.144 11 residues pruned to eliminate duplicates Z: 8 3.341 1.548 0.375 0.436 0.571 0.571 N 1.110 Z: 14 14.951 1.898 0.721 0.578 0.923 0.769 CB 1.276 15 residues pruned to eliminate duplicates Z: 15 18.004 1.860 0.808 0.787 0.786 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 7 3.050 1.685 0.934 0.366 0.667 0.667 CB 0.662 Z: 14 13.459 1.934 0.499 0.545 0.923 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 10.841 1.874 0.334 0.456 0.917 0.417 CB 1.428 15 residues pruned to eliminate duplicates Z: 11 4.787 1.640 0.683 0.351 0.700 0.400 CB 0.920 Z: 11 6.724 1.688 0.441 0.317 0.800 0.400 N 1.337 9 residues pruned to eliminate duplicates Z: 34 15.443 1.787 0.437 0.396 0.939 0.455 CB 1.244 34 residues pruned to eliminate duplicates Z: 8 11.436 2.001 0.441 0.661 0.857 0.714 N 1.506 8 residues pruned to eliminate duplicates Z: 11 5.585 1.663 0.565 0.417 0.600 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 2.584 1.601 0.429 0.285 1.000 0.400 CB 0.643 Z: 25 11.394 1.792 0.337 0.441 0.750 0.542 CB 1.376 25 residues pruned to eliminate duplicates Z: 16 11.368 1.971 0.354 0.388 0.933 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 21 17.244 2.061 0.774 0.484 0.800 0.400 CB 1.340 21 residues pruned to eliminate duplicates Z: 6 2.076 1.414 0.733 0.362 0.400 0.400 O 1.098 Z: 6 8.852 1.739 0.484 0.754 1.000 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 14 11.183 1.911 0.345 0.534 0.923 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 6 6.943 1.574 0.724 0.850 0.800 0.800 CB 1.060 Z: 8 9.035 1.700 0.809 0.854 1.000 0.857 CB 0.820 7 residues pruned to eliminate duplicates Z: 6 3.047 1.583 0.716 0.314 0.600 0.600 CB 1.027 Z: 11 9.995 1.795 0.905 0.487 0.800 0.600 CB 1.171 Z: 10 12.173 1.749 0.500 0.735 1.000 0.778 CB 1.252 Z: 6 5.023 1.683 0.163 0.565 1.000 0.800 CB 1.078 Z: 8 6.374 1.955 0.051 0.598 0.714 0.571 CB 1.495 4 residues pruned to eliminate duplicates Z: 9 2.363 1.329 0.319 0.256 0.750 0.375 N 0.840 Z: 7 3.672 1.551 0.544 0.308 0.667 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 13 12.626 1.966 0.510 0.902 0.917 0.917 CB 0.955 13 residues pruned to eliminate duplicates Z: 22 13.622 1.878 0.681 0.416 0.762 0.571 CB 1.349 22 residues pruned to eliminate duplicates Z: 8 2.741 1.487 0.102 0.609 0.571 0.286 CB 0.998 Z: 18 9.410 1.972 0.425 0.444 0.765 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 10 5.984 1.770 0.140 0.372 0.889 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 7 3.633 1.567 0.178 0.416 0.833 0.833 N 1.053 Z: 12 11.408 1.712 0.750 0.845 0.909 0.818 CB 0.938 12 residues pruned to eliminate duplicates Z: 10 8.296 1.837 0.526 0.620 0.889 0.667 CB 0.991 12 residues pruned to eliminate duplicates Z: 8 6.190 1.813 0.360 0.494 0.857 0.857 CB 1.114 Z: 9 5.961 1.546 0.775 0.305 0.875 0.625 CB 1.091 8 residues pruned to eliminate duplicates Z: 26 11.798 1.911 0.502 0.318 0.760 0.480 CB 1.322 26 residues pruned to eliminate duplicates Z: 10 2.766 1.424 0.787 0.161 0.667 0.333 CB 0.823 Z: 16 12.720 1.820 0.612 0.454 0.867 0.533 CB 1.354 16 residues pruned to eliminate duplicates Z: 15 8.401 1.615 0.420 0.465 0.929 0.429 CB 1.092 15 residues pruned to eliminate duplicates Z: 9 3.128 1.659 0.301 0.438 0.875 0.625 CB 0.624 Z: 6 5.848 1.703 0.106 0.789 1.000 0.800 O 1.077 5 residues pruned to eliminate duplicates Z: 9 2.901 1.339 0.413 0.160 0.750 0.250 CB 1.094 Z: 10 8.674 1.621 0.790 0.600 0.889 0.667 CB 1.019 9 residues pruned to eliminate duplicates Z: 11 3.622 1.526 0.502 0.277 0.700 0.500 CB 0.919 Z: 13 7.408 1.904 0.255 0.468 0.833 0.583 CB 1.110 13 residues pruned to eliminate duplicates Z: 16 6.857 1.842 0.963 0.814 0.800 0.667 CB 0.466 Z: 10 4.510 1.683 0.481 0.201 0.667 0.444 CB 1.291 Z: 6 4.381 1.373 0.779 0.717 0.800 0.400 O 0.824 Z: 33 20.256 2.013 0.555 0.578 0.938 0.781 CB 1.132 33 residues pruned to eliminate duplicates Z: 11 4.747 1.668 0.111 0.404 0.700 0.500 CB 1.280 10 residues pruned to eliminate duplicates Z: 23 17.263 1.945 0.450 0.619 0.909 0.682 CB 1.282 37 residues pruned to eliminate duplicates Z: 7 2.827 1.578 0.137 0.241 0.667 0.500 CB 1.302 Z: 11 5.292 1.746 0.031 0.425 0.800 0.400 CB 1.256 9 residues pruned to eliminate duplicates 6 1.682 1.441 0.376 0.298 0.800 0.600 N 0.594 ? Z: 8 4.840 1.597 0.701 0.746 0.857 0.714 CB 0.631 6 1.728 1.707 -0.273 0.444 0.600 0.400 N 1.100 ? Z: 12 3.715 1.646 0.417 0.114 0.636 0.273 O 1.229 6 residues pruned to eliminate duplicates Z: 6 4.960 1.645 0.303 0.515 0.800 0.400 O 1.273 6 residues pruned to eliminate duplicates Z: 9 9.208 1.728 0.239 0.789 0.875 0.875 O 1.349 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.219 1.652 0.420 0.304 1.000 0.333 CB 1.130 4 residues pruned to eliminate duplicates Z: 7 6.218 1.595 0.669 0.374 0.833 0.833 N 1.308 Z: 6 3.798 1.317 0.828 0.297 0.800 0.400 N 1.108 6 residues pruned to eliminate duplicates Z: 10 9.753 1.814 0.753 0.640 0.778 0.556 CB 1.152 20 residues pruned to eliminate duplicates Z: 7 2.424 1.623 0.199 0.258 0.667 0.333 O 1.006 Z: 6 3.007 1.366 0.996 0.302 0.600 0.400 N 1.025 5 residues pruned to eliminate duplicates Z: 6 2.285 1.256 0.533 0.244 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 8.688 1.474 0.588 0.636 1.000 0.778 CB 1.090 9 residues pruned to eliminate duplicates Z: 6 5.769 1.567 0.516 0.468 1.000 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 13 13.155 1.946 0.530 0.528 0.917 0.583 CB 1.353 14 residues pruned to eliminate duplicates Z: 8 6.394 1.681 0.790 0.511 0.571 0.286 CB 1.391 8 residues pruned to eliminate duplicates Z: 14 13.756 1.901 0.640 0.536 0.846 0.692 CB 1.396 13 residues pruned to eliminate duplicates Z: 6 10.146 1.709 0.624 0.878 1.000 0.600 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 4.654 1.495 0.413 0.839 0.833 0.500 CB 0.806 7 residues pruned to eliminate duplicates Z: 13 14.341 1.943 0.482 0.674 1.000 0.417 CB 1.225 13 residues pruned to eliminate duplicates Z: 14 13.679 1.804 0.779 0.678 0.923 0.769 CB 1.087 14 residues pruned to eliminate duplicates Z: 6 3.990 1.609 -0.065 0.514 1.000 0.600 CB 1.169 14 residues pruned to eliminate duplicates Z: 6 2.199 1.348 0.987 0.218 0.600 0.200 N 0.852 6 residues pruned to eliminate duplicates Z: 12 10.195 1.881 0.578 0.426 0.909 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 7.852 1.911 0.419 0.276 0.727 0.455 CB 1.546 12 residues pruned to eliminate duplicates Z: 27 13.706 1.833 0.605 0.380 0.846 0.500 CB 1.227 27 residues pruned to eliminate duplicates Z: 10 8.736 1.942 0.513 0.410 0.778 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 12 8.325 1.853 0.416 0.288 0.909 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 21 11.847 1.916 0.606 0.365 0.750 0.500 CB 1.326 29 residues pruned to eliminate duplicates Z: 6 3.909 1.604 0.371 0.241 0.800 0.600 O 1.341 6 residues pruned to eliminate duplicates Z: 14 10.170 1.954 0.539 0.465 0.769 0.538 CB 1.263 14 residues pruned to eliminate duplicates Z: 20 10.355 1.893 0.405 0.288 0.842 0.474 CB 1.346 20 residues pruned to eliminate duplicates Z: 14 13.011 1.906 0.692 0.483 0.846 0.615 CB 1.346 14 residues pruned to eliminate duplicates Z: 8 5.048 1.644 0.048 0.575 0.857 0.714 CB 1.202 Z: 7 6.785 1.653 0.328 0.668 1.000 0.833 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 6.542 1.498 0.562 0.418 1.000 0.571 O 1.152 5 residues pruned to eliminate duplicates Z: 7 7.207 1.638 0.647 0.481 1.000 0.833 CB 1.111 7 residues pruned to eliminate duplicates Z: 14 11.109 1.781 1.068 0.519 0.769 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 11 15.250 1.894 1.026 0.663 0.900 0.800 CB 1.200 11 residues pruned to eliminate duplicates Z: 13 12.885 1.862 0.883 0.680 0.833 0.667 CB 1.079 13 residues pruned to eliminate duplicates Z: 13 16.560 1.880 0.815 0.578 0.917 0.667 CB 1.417 13 residues pruned to eliminate duplicates Z: 15 16.002 1.830 0.901 0.530 0.929 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 9 5.786 1.802 0.346 0.439 0.875 0.750 CB 1.027 Z: 7 3.578 1.662 0.554 0.386 0.667 0.333 CB 0.958 Z: 6 11.858 1.920 0.820 0.562 1.000 0.800 N 1.429 13 residues pruned to eliminate duplicates Z: 14 13.936 1.911 0.837 0.494 0.846 0.538 CB 1.309 14 residues pruned to eliminate duplicates Z: 6 7.590 1.620 1.378 0.356 0.800 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 21 13.587 1.887 0.713 0.507 0.750 0.500 CB 1.244 33 residues pruned to eliminate duplicates Z: 6 2.187 1.159 0.505 0.258 0.800 0.400 C 0.924 6 residues pruned to eliminate duplicates Z: 17 6.927 1.756 0.162 0.410 0.875 0.312 CB 1.066 17 residues pruned to eliminate duplicates Z: 7 4.279 1.554 0.634 0.413 0.833 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 11 9.548 1.803 0.726 0.443 0.800 0.300 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 9.201 1.802 0.667 0.494 0.889 0.333 CB 1.155 10 residues pruned to eliminate duplicates Z: 12 6.527 1.735 0.533 0.447 0.818 0.455 CB 0.955 10 residues pruned to eliminate duplicates Z: 6 2.099 1.335 0.722 0.463 0.600 0.400 CB 0.707 7 residues pruned to eliminate duplicates Z: 6 4.615 1.469 0.437 0.433 0.800 0.600 O 1.310 6 residues pruned to eliminate duplicates Z: 11 11.323 2.057 0.377 0.605 0.800 0.700 CB 1.430 11 residues pruned to eliminate duplicates Z: 12 15.653 2.032 0.521 0.789 0.909 0.909 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 4.111 1.661 0.652 0.223 0.800 0.200 O 1.159 6 residues pruned to eliminate duplicates Z: 15 11.009 1.925 0.237 0.573 0.929 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 20 9.319 1.870 0.293 0.429 0.632 0.421 CB 1.506 20 residues pruned to eliminate duplicates Z: 14 12.329 1.878 0.466 0.602 0.846 0.538 CB 1.333 13 residues pruned to eliminate duplicates Z: 17 22.168 1.998 0.695 0.853 0.875 0.750 CB 1.382 17 residues pruned to eliminate duplicates Z: 25 18.752 1.914 0.451 0.741 0.917 0.750 CB 1.213 16 residues pruned to eliminate duplicates Z: 20 20.218 1.778 0.823 0.858 1.000 0.632 CB 1.053 20 residues pruned to eliminate duplicates Z: 14 20.731 1.976 0.462 0.846 1.000 0.769 CB 1.479 14 residues pruned to eliminate duplicates Z: 18 26.765 1.946 0.938 0.830 0.941 0.765 CB 1.375 18 residues pruned to eliminate duplicates Z: 16 25.888 1.953 0.836 0.859 1.000 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 14 28.255 2.020 1.055 0.904 0.923 0.769 CB 1.456 14 residues pruned to eliminate duplicates Z: 15 29.813 2.003 0.983 0.889 1.000 0.786 CB 1.445 15 residues pruned to eliminate duplicates Z: 29 23.727 1.793 0.802 0.664 0.929 0.571 CB 1.284 27 residues pruned to eliminate duplicates Z: 17 25.418 1.963 0.872 0.880 0.938 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 31.575 2.003 1.010 0.880 1.000 0.812 CB 1.420 15 residues pruned to eliminate duplicates Z: 17 28.812 1.940 1.162 0.912 1.000 0.812 CB 1.216 17 residues pruned to eliminate duplicates Z: 31 21.250 1.840 0.749 0.641 0.900 0.533 CB 1.174 31 residues pruned to eliminate duplicates Z: 28 24.761 1.872 0.775 0.741 0.926 0.593 CB 1.248 28 residues pruned to eliminate duplicates Z: 30 25.329 1.915 0.721 0.634 0.966 0.552 CB 1.303 17 residues pruned to eliminate duplicates Z: 14 16.441 1.877 0.917 0.801 0.769 0.538 CB 1.267 14 residues pruned to eliminate duplicates Z: 30 24.604 1.854 0.708 0.715 0.966 0.586 CB 1.230 30 residues pruned to eliminate duplicates Z: 41 25.743 1.859 0.596 0.634 0.950 0.675 CB 1.273 41 residues pruned to eliminate duplicates Z: 38 24.604 1.856 0.717 0.621 0.865 0.568 CB 1.309 38 residues pruned to eliminate duplicates Z: 20 11.042 1.751 0.408 0.457 0.895 0.526 CB 1.200 20 residues pruned to eliminate duplicates Z: 18 9.879 1.754 0.256 0.437 0.882 0.588 CB 1.316 18 residues pruned to eliminate duplicates Z: 12 6.097 1.776 0.297 0.274 0.818 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 12 8.571 1.824 0.389 0.319 0.909 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 15 7.940 1.825 0.263 0.355 0.786 0.500 CB 1.370 15 residues pruned to eliminate duplicates Z: 17 7.297 1.721 0.437 0.285 0.812 0.438 CB 1.156 17 residues pruned to eliminate duplicates Z: 30 20.804 1.898 0.650 0.596 0.828 0.552 CB 1.360 30 residues pruned to eliminate duplicates Z: 13 7.705 1.829 0.190 0.403 0.833 0.417 CB 1.358 13 residues pruned to eliminate duplicates Z: 30 24.313 1.923 0.737 0.590 0.897 0.621 CB 1.382 30 residues pruned to eliminate duplicates Z: 28 14.918 1.785 0.593 0.447 0.889 0.630 CB 1.200 28 residues pruned to eliminate duplicates Z: 30 12.410 1.755 0.698 0.485 0.690 0.552 CB 1.138 30 residues pruned to eliminate duplicates Z: 19 6.821 1.672 0.305 0.394 0.667 0.500 CB 1.236 16 residues pruned to eliminate duplicates Z: 6 5.405 1.635 0.543 0.434 0.800 0.200 O 1.282 Z: 6 2.718 1.775 0.341 0.377 0.800 0.800 CB 0.728 6 residues pruned to eliminate duplicates Z: 16 15.175 1.975 0.524 0.568 0.867 0.667 CB 1.407 22 residues pruned to eliminate duplicates Z: 6 6.625 1.564 0.762 0.400 1.000 0.800 N 1.195 6 residues pruned to eliminate duplicates Z: 17 13.123 2.029 0.649 0.556 0.812 0.688 CB 1.143 17 residues pruned to eliminate duplicates Z: 23 15.023 2.056 0.474 0.514 0.864 0.727 CB 1.207 23 residues pruned to eliminate duplicates Z: 16 12.068 2.029 0.703 0.457 0.867 0.733 CB 1.087 16 residues pruned to eliminate duplicates Z: 29 21.042 2.070 0.699 0.566 0.857 0.750 CB 1.237 29 residues pruned to eliminate duplicates Z: 45 22.993 2.068 0.649 0.477 0.841 0.568 CB 1.237 45 residues pruned to eliminate duplicates Z: 30 21.721 2.071 0.598 0.557 0.931 0.690 CB 1.238 30 residues pruned to eliminate duplicates Z: 34 21.360 2.071 0.639 0.540 0.879 0.667 CB 1.198 34 residues pruned to eliminate duplicates Z: 34 19.940 1.976 0.678 0.539 0.879 0.667 CB 1.146 34 residues pruned to eliminate duplicates Z: 50 21.144 2.015 0.567 0.438 0.878 0.633 CB 1.163 50 residues pruned to eliminate duplicates Z: 29 22.160 2.110 0.671 0.629 0.929 0.679 CB 1.134 29 residues pruned to eliminate duplicates Z: 30 28.374 2.104 0.717 0.633 0.966 0.793 CB 1.334 30 residues pruned to eliminate duplicates Z: 32 20.441 2.067 0.634 0.470 0.839 0.613 CB 1.337 32 residues pruned to eliminate duplicates Z: 18 17.020 2.069 0.652 0.604 0.824 0.706 CB 1.328 18 residues pruned to eliminate duplicates Z: 46 24.360 2.071 0.621 0.494 0.867 0.689 CB 1.256 46 residues pruned to eliminate duplicates Z: 43 22.538 2.086 0.435 0.532 0.881 0.571 CB 1.278 43 residues pruned to eliminate duplicates Z: 18 19.068 2.116 0.631 0.652 0.882 0.706 CB 1.319 18 residues pruned to eliminate duplicates Z: 30 20.028 2.089 0.612 0.616 0.897 0.621 CB 1.103 30 residues pruned to eliminate duplicates Z: 31 24.014 2.098 0.711 0.650 0.867 0.800 CB 1.225 31 residues pruned to eliminate duplicates Z: 19 17.273 2.114 0.608 0.573 0.833 0.667 CB 1.340 19 residues pruned to eliminate duplicates Z: 25 15.943 1.972 0.652 0.477 0.875 0.667 CB 1.168 25 residues pruned to eliminate duplicates Z: 32 15.880 2.045 0.515 0.409 0.774 0.419 CB 1.307 32 residues pruned to eliminate duplicates Z: 31 21.376 2.063 0.686 0.611 0.867 0.700 CB 1.165 31 residues pruned to eliminate duplicates Z: 31 18.741 2.057 0.546 0.489 0.833 0.600 CB 1.306 31 residues pruned to eliminate duplicates Z: 33 16.132 2.011 0.490 0.387 0.844 0.438 CB 1.271 33 residues pruned to eliminate duplicates Z: 32 22.241 2.067 0.757 0.493 0.871 0.548 CB 1.272 32 residues pruned to eliminate duplicates Z: 28 19.734 2.089 0.565 0.570 0.889 0.593 CB 1.221 28 residues pruned to eliminate duplicates Z: 47 20.725 2.026 0.634 0.458 0.826 0.587 CB 1.166 47 residues pruned to eliminate duplicates Z: 32 17.146 2.024 0.584 0.377 0.871 0.452 CB 1.258 32 residues pruned to eliminate duplicates Z: 37 18.608 2.036 0.585 0.379 0.806 0.500 CB 1.357 57 residues pruned to eliminate duplicates Z: 6 5.915 1.722 1.051 0.243 0.800 0.200 O 1.260 6 residues pruned to eliminate duplicates Z: 48 22.317 2.049 0.579 0.504 0.872 0.532 CB 1.148 49 residues pruned to eliminate duplicates Z: 6 2.476 1.307 0.597 0.255 0.800 0.000 N 0.879 Z: 8 2.919 1.700 0.456 0.435 1.000 0.571 CB 0.476 Z: 13 6.568 1.774 0.607 0.638 0.917 0.667 CB 0.637 8 residues pruned to eliminate duplicates Z: 7 5.254 1.665 0.675 0.399 0.833 0.167 CB 1.026 Z: 6 8.623 1.854 0.579 0.593 1.000 0.000 CB 1.205 16 residues pruned to eliminate duplicates Z: 7 4.577 1.779 0.317 0.602 1.000 0.833 CB 0.724 7 residues pruned to eliminate duplicates Z: 21 15.244 1.969 0.493 0.607 0.850 0.550 CB 1.232 21 residues pruned to eliminate duplicates Z: 9 4.223 1.899 0.158 0.439 1.000 0.375 CB 0.723 9 residues pruned to eliminate duplicates Z: 18 19.066 2.001 0.619 0.796 0.882 0.765 CB 1.248 18 residues pruned to eliminate duplicates Z: 21 17.328 1.966 0.352 0.661 0.900 0.650 CB 1.395 21 residues pruned to eliminate duplicates Z: 25 19.454 1.934 0.747 0.483 0.792 0.500 CB 1.510 25 residues pruned to eliminate duplicates Z: 17 15.694 2.034 0.339 0.591 0.875 0.438 CB 1.510 17 residues pruned to eliminate duplicates Z: 18 21.561 2.035 0.606 0.707 0.882 0.706 CB 1.502 18 residues pruned to eliminate duplicates Z: 20 15.941 1.994 0.483 0.631 0.789 0.579 CB 1.385 20 residues pruned to eliminate duplicates Z: 16 18.378 2.045 0.559 0.635 0.867 0.467 CB 1.514 16 residues pruned to eliminate duplicates Z: 16 19.270 2.090 0.547 0.773 0.933 0.733 CB 1.295 16 residues pruned to eliminate duplicates Z: 16 22.974 2.080 0.587 0.790 0.933 0.533 CB 1.493 16 residues pruned to eliminate duplicates Z: 18 18.315 2.068 0.551 0.669 0.824 0.588 CB 1.438 18 residues pruned to eliminate duplicates Z: 16 20.168 2.010 0.653 0.784 0.933 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 27 23.988 1.977 0.634 0.626 0.962 0.692 CB 1.346 31 residues pruned to eliminate duplicates Z: 19 28.953 1.986 0.768 0.913 1.000 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 20 28.217 1.913 0.917 0.923 1.000 0.895 CB 1.241 20 residues pruned to eliminate duplicates Z: 22 24.480 2.039 0.893 0.661 0.952 0.429 CB 1.252 22 residues pruned to eliminate duplicates Z: 16 11.130 1.879 0.604 0.443 0.800 0.400 CB 1.265 26 residues pruned to eliminate duplicates Z: 6 3.658 1.736 0.843 0.452 0.600 0.400 CB 0.895 Z: 6 2.763 1.462 0.640 0.441 1.000 0.600 CB 0.548 6 residues pruned to eliminate duplicates Z: 6 2.078 1.131 0.744 0.448 0.800 0.400 O 0.621 Z: 8 4.585 1.459 0.490 0.355 0.857 0.286 CB 1.088 8 residues pruned to eliminate duplicates Z: 16 16.071 1.871 0.604 0.656 0.933 0.600 CB 1.282 22 residues pruned to eliminate duplicates Z: 6 5.184 1.609 0.665 0.299 0.800 0.400 N 1.353 6 residues pruned to eliminate duplicates Z: 16 13.871 1.864 0.426 0.670 0.933 0.733 CB 1.234 16 residues pruned to eliminate duplicates Z: 6 4.400 1.446 0.629 0.476 0.800 0.800 N 1.070 6 residues pruned to eliminate duplicates Z: 15 11.018 1.793 0.555 0.518 0.786 0.714 CB 1.321 14 residues pruned to eliminate duplicates Z: 6 2.966 1.584 0.596 0.560 0.800 0.800 CB 0.618 6 residues pruned to eliminate duplicates Z: 19 10.025 1.842 0.510 0.562 0.833 0.556 CB 0.960 19 residues pruned to eliminate duplicates Z: 6 9.786 1.901 0.845 0.622 1.000 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 18 10.228 1.819 0.518 0.464 0.824 0.588 CB 1.132 18 residues pruned to eliminate duplicates Z: 13 9.152 1.933 0.440 0.620 0.833 0.500 CB 1.017 13 residues pruned to eliminate duplicates Z: 15 12.556 1.868 0.508 0.565 0.929 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 19 9.017 1.857 0.441 0.428 0.778 0.444 CB 1.101 19 residues pruned to eliminate duplicates Z: 9 4.541 1.782 0.235 0.361 0.625 0.375 N 1.356 9 residues pruned to eliminate duplicates Z: 6 5.652 1.823 0.380 0.412 0.800 0.200 CB 1.377 6 residues pruned to eliminate duplicates Z: 8 5.389 1.769 0.375 0.331 0.714 0.143 CB 1.411 8 residues pruned to eliminate duplicates Z: 7 4.681 1.763 0.330 0.384 0.667 0.167 CB 1.383 7 residues pruned to eliminate duplicates Z: 12 13.441 1.932 0.345 0.884 1.000 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 15 14.627 1.926 0.577 0.846 0.857 0.786 CB 1.115 15 residues pruned to eliminate duplicates Z: 13 13.438 1.969 0.415 0.889 1.000 0.750 CB 1.002 13 residues pruned to eliminate duplicates Z: 13 18.184 1.977 0.722 0.880 1.000 0.750 CB 1.118 14 residues pruned to eliminate duplicates Z: 14 15.993 1.888 0.531 0.876 1.000 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 18.500 1.933 0.635 0.902 1.000 0.667 CB 1.206 13 residues pruned to eliminate duplicates Z: 19 18.557 1.909 0.621 0.876 1.000 0.833 CB 1.027 19 residues pruned to eliminate duplicates Z: 23 16.642 1.877 0.620 0.608 0.955 0.682 CB 1.103 23 residues pruned to eliminate duplicates Z: 23 17.480 1.908 0.748 0.798 0.909 0.500 CB 0.947 23 residues pruned to eliminate duplicates Z: 10 8.989 1.812 0.424 0.671 0.889 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 14 11.107 1.965 0.174 0.451 0.923 0.692 CB 1.521 14 residues pruned to eliminate duplicates Z: 18 11.273 1.944 0.205 0.377 0.882 0.529 CB 1.509 18 residues pruned to eliminate duplicates Z: 15 10.706 1.916 0.329 0.387 0.857 0.714 CB 1.478 15 residues pruned to eliminate duplicates Z: 36 20.444 1.895 0.641 0.618 0.886 0.486 CB 1.122 36 residues pruned to eliminate duplicates Z: 23 11.063 1.843 0.367 0.361 0.864 0.455 CB 1.260 23 residues pruned to eliminate duplicates Z: 17 7.493 1.860 0.394 0.313 0.688 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 16 10.193 1.932 0.258 0.385 0.867 0.600 CB 1.412 16 residues pruned to eliminate duplicates Z: 14 11.803 1.972 0.204 0.489 0.923 0.692 CB 1.510 14 residues pruned to eliminate duplicates Z: 20 13.193 1.881 0.295 0.401 0.947 0.579 CB 1.457 20 residues pruned to eliminate duplicates Z: 19 11.237 1.859 0.332 0.404 0.833 0.722 CB 1.419 19 residues pruned to eliminate duplicates Z: 36 21.318 1.910 0.583 0.669 0.943 0.686 CB 1.081 36 residues pruned to eliminate duplicates Z: 13 10.699 1.874 0.378 0.463 0.917 0.583 CB 1.355 13 residues pruned to eliminate duplicates Z: 10 11.619 1.930 0.469 0.545 0.889 0.556 CB 1.471 10 residues pruned to eliminate duplicates Z: 21 11.534 1.806 0.431 0.558 0.900 0.600 CB 1.048 25 residues pruned to eliminate duplicates Z: 10 4.568 1.845 0.488 0.886 1.000 0.889 CB 0.400 10 residues pruned to eliminate duplicates Z: 15 10.823 1.713 0.543 0.589 0.929 0.714 CB 1.082 31 residues pruned to eliminate duplicates Z: 11 11.263 1.735 0.660 0.691 1.000 0.600 CB 1.038 11 residues pruned to eliminate duplicates Z: 17 9.976 1.871 0.376 0.607 0.875 0.688 CB 1.000 17 residues pruned to eliminate duplicates Z: 10 8.433 1.904 0.828 0.789 0.889 0.667 CB 0.705 10 residues pruned to eliminate duplicates Z: 9 7.579 2.064 0.651 0.670 0.875 0.500 CB 0.768 9 residues pruned to eliminate duplicates Z: 9 5.729 1.818 0.553 0.650 1.000 0.750 CB 0.624 9 residues pruned to eliminate duplicates Z: 9 9.935 1.956 0.661 0.622 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 15 10.721 1.816 0.614 0.545 0.857 0.429 CB 1.091 15 residues pruned to eliminate duplicates Z: 10 8.631 1.865 0.816 0.655 0.778 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 14 13.276 1.951 0.900 0.763 0.846 0.538 CB 0.929 14 residues pruned to eliminate duplicates Z: 11 14.037 1.845 1.226 0.710 0.800 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 13 15.934 1.919 1.076 0.790 1.000 0.500 CB 0.895 13 residues pruned to eliminate duplicates Z: 15 13.275 1.879 1.045 0.779 0.929 0.500 CB 0.777 15 residues pruned to eliminate duplicates Z: 13 14.185 1.953 0.999 0.757 0.917 0.500 CB 0.910 13 residues pruned to eliminate duplicates Z: 11 12.448 1.944 1.387 0.815 0.800 0.500 CB 0.807 11 residues pruned to eliminate duplicates Z: 14 5.482 1.859 0.550 0.493 0.538 0.308 CB 0.987 14 residues pruned to eliminate duplicates Z: 16 14.683 1.785 0.921 0.637 0.867 0.467 CB 1.123 16 residues pruned to eliminate duplicates Z: 7 4.253 1.786 0.576 0.193 0.667 0.167 CB 1.336 Z: 7 8.415 1.722 0.522 0.452 1.000 0.500 CB 1.378 5 residues pruned to eliminate duplicates Z: 6 4.239 1.449 0.797 0.446 0.800 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 31 13.554 1.789 0.509 0.469 0.767 0.500 CB 1.233 31 residues pruned to eliminate duplicates Z: 11 17.761 1.910 0.910 0.711 0.900 0.800 N 1.412 13 residues pruned to eliminate duplicates Z: 6 4.927 1.529 0.966 0.195 1.000 0.400 N 1.055 6 residues pruned to eliminate duplicates Z: 23 14.778 1.853 0.590 0.475 0.864 0.455 CB 1.271 23 residues pruned to eliminate duplicates Z: 29 19.016 1.796 0.669 0.583 0.821 0.679 CB 1.347 27 residues pruned to eliminate duplicates Z: 7 3.429 1.681 0.422 0.083 0.833 0.167 N 1.205 7 residues pruned to eliminate duplicates Z: 8 4.932 1.898 0.340 0.175 0.714 0.143 N 1.519 8 residues pruned to eliminate duplicates Z: 23 14.119 1.826 0.454 0.500 0.864 0.591 CB 1.313 23 residues pruned to eliminate duplicates Z: 27 22.158 1.877 0.660 0.607 0.923 0.808 CB 1.364 27 residues pruned to eliminate duplicates Z: 7 3.677 1.450 0.269 0.381 0.833 0.333 N 1.111 7 residues pruned to eliminate duplicates Z: 30 18.247 1.832 0.479 0.554 0.897 0.690 CB 1.323 28 residues pruned to eliminate duplicates Z: 6 4.713 1.435 0.757 0.420 0.800 0.800 CA 1.136 6 residues pruned to eliminate duplicates Z: 12 8.197 1.974 0.672 0.273 0.727 0.273 CB 1.332 Z: 7 7.468 1.838 0.983 0.190 0.833 0.333 N 1.455 10 residues pruned to eliminate duplicates Z: 8 6.937 1.447 0.937 0.432 0.857 0.286 N 1.171 8 residues pruned to eliminate duplicates Z: 14 11.652 1.969 0.650 0.343 0.846 0.308 CB 1.395 12 residues pruned to eliminate duplicates Z: 6 6.613 1.949 0.645 0.324 0.800 0.400 CB 1.398 6 residues pruned to eliminate duplicates Z: 10 8.787 2.020 0.519 0.378 0.778 0.444 CB 1.397 10 residues pruned to eliminate duplicates Z: 16 8.733 1.872 0.631 0.312 0.733 0.333 CB 1.241 16 residues pruned to eliminate duplicates Z: 11 10.702 2.022 0.667 0.379 0.800 0.500 CB 1.429 11 residues pruned to eliminate duplicates Z: 12 10.656 2.041 0.356 0.379 0.909 0.455 CB 1.453 12 residues pruned to eliminate duplicates Z: 9 9.519 1.850 0.717 0.639 0.875 0.500 CB 1.063 Z: 8 7.292 1.415 0.806 0.498 0.857 0.429 N 1.261 7 residues pruned to eliminate duplicates Z: 9 5.549 1.223 0.651 0.583 1.000 0.375 N 0.897 9 residues pruned to eliminate duplicates Z: 9 7.045 1.839 0.333 0.469 0.875 0.250 CB 1.199 9 residues pruned to eliminate duplicates Z: 19 12.026 1.954 0.632 0.401 0.722 0.389 CB 1.366 19 residues pruned to eliminate duplicates Z: 6 5.960 1.874 1.154 0.290 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 20 15.804 2.030 0.752 0.459 0.789 0.579 CB 1.346 20 residues pruned to eliminate duplicates Z: 18 20.974 2.080 0.772 0.447 0.882 0.471 CB 1.651 18 residues pruned to eliminate duplicates Z: 18 15.548 2.088 0.408 0.446 0.882 0.588 CB 1.537 18 residues pruned to eliminate duplicates Z: 18 14.678 2.118 0.440 0.401 0.824 0.353 CB 1.573 18 residues pruned to eliminate duplicates Z: 19 18.986 2.077 0.617 0.391 0.889 0.444 CB 1.683 15 residues pruned to eliminate duplicates Z: 6 9.889 1.826 0.884 0.811 1.000 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 19 17.534 2.117 0.622 0.451 0.833 0.667 CB 1.519 19 residues pruned to eliminate duplicates Z: 10 12.789 1.816 0.893 0.435 0.889 0.222 N 1.492 10 residues pruned to eliminate duplicates Z: 16 19.788 2.113 0.832 0.463 0.800 0.467 CB 1.714 16 residues pruned to eliminate duplicates Z: 6 5.142 1.533 0.798 0.347 0.800 0.600 CB 1.232 Z: 6 4.276 1.603 0.662 0.487 0.800 0.800 CB 0.909 6 residues pruned to eliminate duplicates Z: 7 3.763 1.632 0.407 0.769 1.000 0.667 CB 0.527 Z: 11 13.175 1.868 0.618 0.781 1.000 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 14 16.384 1.974 0.700 0.735 0.923 0.692 CB 1.188 19 residues pruned to eliminate duplicates Z: 17 14.561 1.858 0.716 0.855 0.875 0.625 CB 0.963 17 residues pruned to eliminate duplicates Z: 14 9.404 1.850 0.743 0.680 0.923 0.462 CB 0.742 14 residues pruned to eliminate duplicates Z: 13 8.582 1.850 0.636 0.584 0.750 0.333 CB 1.006 13 residues pruned to eliminate duplicates Z: 18 19.905 1.850 0.786 0.832 0.941 0.647 CB 1.166 18 residues pruned to eliminate duplicates Z: 19 17.933 1.883 0.632 0.765 0.889 0.667 CB 1.223 19 residues pruned to eliminate duplicates Z: 18 13.591 1.847 0.798 0.490 0.941 0.765 CB 1.065 21 residues pruned to eliminate duplicates Z: 18 18.352 1.858 0.801 0.902 0.941 0.647 CB 1.008 18 residues pruned to eliminate duplicates Z: 18 15.471 1.888 0.818 0.672 0.765 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 17.689 1.857 0.797 0.704 0.857 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 16 15.718 1.827 0.846 0.766 0.867 0.733 CB 1.097 16 residues pruned to eliminate duplicates Z: 18 14.720 1.777 0.796 0.631 0.824 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 20 14.675 1.818 0.695 0.772 0.895 0.632 CB 0.960 20 residues pruned to eliminate duplicates Z: 20 14.320 1.714 0.703 0.698 0.895 0.474 CB 1.050 20 residues pruned to eliminate duplicates Z: 16 15.236 1.834 0.711 0.793 0.867 0.800 CB 1.119 16 residues pruned to eliminate duplicates Z: 16 15.248 1.831 0.945 0.789 0.800 0.667 CB 1.072 16 residues pruned to eliminate duplicates Z: 9 7.819 1.750 0.547 0.465 0.750 0.625 CB 1.411 8 residues pruned to eliminate duplicates Z: 7 5.739 1.410 0.522 0.443 1.000 0.667 N 1.157 7 residues pruned to eliminate duplicates Z: 8 7.462 1.638 0.450 0.625 0.857 0.714 N 1.231 9 residues pruned to eliminate duplicates 454 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 15 D: 7 E: 12 F: 13 G: 10 H: 14 I: 6 J: 7 K: 10 L: 15 M: 42 N: 69 O: 25 P: 27 Q: 65 R: 18 S: 30 T: 11 U: 9 V: 14 W: 11 X: 8 CC for partial structure against native data = 33.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.648, Connect. = 0.764 for dens.mod. cycle 1 = 0.308, Contrast = 0.742, Connect. = 0.786 for dens.mod. cycle 2 = 0.310, Contrast = 0.869, Connect. = 0.808 for dens.mod. cycle 3 = 0.309, Contrast = 0.879, Connect. = 0.808 for dens.mod. cycle 4 = 0.310, Contrast = 0.893, Connect. = 0.809 for dens.mod. cycle 5 = 0.310, Contrast = 0.895, Connect. = 0.810 for dens.mod. cycle 6 = 0.310, Contrast = 0.899, Connect. = 0.811 for dens.mod. cycle 7 = 0.310, Contrast = 0.898, Connect. = 0.811 for dens.mod. cycle 8 = 0.310, Contrast = 0.898, Connect. = 0.812 for dens.mod. cycle 9 = 0.310, Contrast = 0.896, Connect. = 0.812 for dens.mod. cycle 10 TimeTaking 91.8