++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:32:07 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: ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.ins Phases from ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.phi Native data from ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.hkl Listing output to ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.lst Phases output to ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 3 2 1 Allowed origin shift code: 10 16516 Reflections read from file ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.phi 16516 Reflections read from file ./1vlc-2.5-parrot-noncs/1vlc-2.5-parrot-noncs.hkl 16516 Unique data, highest resolution = 2.460 Angstroms Anisotropic scaling: intensities multiplied by 0.000108h^2 +0.000108k^2 -0.000492l^2 +0.000000kl +0.000000hl +0.000108hk 28 Reflections with d > 2.660 and 0 in range 2.660 > d > 2.460 added Density sharpening factor set to 0.06 Fourier grid = 256 x 256 x 34 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.681 = 0.273, Contrast = 0.116, Connect. = 0.582 for dens.mod. cycle 1 = 0.287, Contrast = 0.283, Connect. = 0.600 for dens.mod. cycle 2 = 0.299, Contrast = 0.478, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.638, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.701, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1380 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 345 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.485 1.665 0.624 0.808 0.909 0.727 CB 1.264 B: 18 18.464 1.825 0.743 0.879 0.941 0.765 CB 1.084 C: 11 15.151 1.695 0.762 0.838 1.000 0.900 CB 1.199 D: 20 20.556 1.815 0.570 0.869 1.000 0.789 CB 1.209 18 residues pruned to eliminate duplicates E: 12 11.891 1.616 0.512 0.868 0.909 0.636 CB 1.180 12 residues pruned to eliminate duplicates F: 11 13.851 1.749 0.607 0.862 0.900 0.600 CB 1.271 G: 11 7.289 1.657 0.397 0.399 0.900 0.600 CB 1.231 H: 7 7.193 1.568 0.764 0.603 0.833 0.833 CB 1.155 I: 18 19.160 1.733 1.023 0.849 1.000 0.529 CB 0.983 18 residues pruned to eliminate duplicates J: 9 5.892 1.754 0.415 0.389 0.750 0.375 N 1.260 K: 16 21.242 1.844 0.902 0.921 1.000 0.867 CB 1.100 17 residues pruned to eliminate duplicates L: 12 7.658 1.720 0.365 0.455 0.818 0.455 CB 1.259 11 residues pruned to eliminate duplicates M: 48 23.266 1.730 0.703 0.661 0.851 0.617 CB 1.166 20 residues pruned to eliminate duplicates N: 10 4.538 1.524 0.322 0.323 0.778 0.444 CB 1.172 O: 11 14.804 1.704 0.818 0.922 1.000 0.800 CB 1.063 13 residues pruned to eliminate duplicates P: 11 9.373 1.551 0.585 0.901 1.000 0.900 CB 0.861 Q: 18 16.993 1.806 0.688 0.886 1.000 0.824 CB 0.976 18 residues pruned to eliminate duplicates R: 7 9.016 1.428 1.077 0.874 0.833 0.833 CB 1.084 S: 19 16.889 1.682 0.618 0.841 1.000 0.889 CB 1.091 19 residues pruned to eliminate duplicates T: 17 11.643 1.525 0.532 0.906 0.938 0.938 CB 0.945 11 residues pruned to eliminate duplicates U: 8 5.495 1.687 0.694 0.393 0.714 0.429 N 1.139 8 residues pruned to eliminate duplicates V: 6 3.092 1.438 0.769 0.486 0.600 0.600 CB 0.919 W: 9 6.091 1.617 0.146 0.862 1.000 1.000 CB 0.853 9 residues pruned to eliminate duplicates X: 6 3.468 1.456 -0.011 0.713 1.000 0.800 CB 0.888 Y: 18 17.498 1.701 0.743 0.889 1.000 0.882 CB 1.031 18 residues pruned to eliminate duplicates Z: 9 7.486 1.432 0.537 0.850 1.000 1.000 CB 0.891 Z: 11 6.540 1.620 0.547 0.862 0.900 0.800 CB 0.673 11 residues pruned to eliminate duplicates Z: 16 14.288 1.625 0.605 0.913 1.000 0.867 CB 1.001 17 residues pruned to eliminate duplicates Z: 21 17.705 1.707 1.026 0.622 0.950 0.550 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 4.911 1.649 0.291 0.404 0.900 0.200 CB 0.897 Z: 12 9.951 1.653 0.465 0.814 0.818 0.636 CB 1.152 11 residues pruned to eliminate duplicates Z: 19 24.167 1.819 0.780 0.822 1.000 0.722 CB 1.330 19 residues pruned to eliminate duplicates Z: 8 8.864 1.548 0.645 0.812 0.857 0.714 CB 1.170 Z: 28 10.385 1.581 0.529 0.390 0.926 0.407 CB 1.003 19 residues pruned to eliminate duplicates Z: 14 10.870 1.648 0.627 0.627 0.846 0.692 CB 1.179 13 residues pruned to eliminate duplicates Z: 10 10.427 1.708 0.381 0.770 0.778 0.556 O 1.491 10 residues pruned to eliminate duplicates Z: 19 16.168 1.602 0.559 0.889 1.000 0.667 CB 1.098 15 residues pruned to eliminate duplicates Z: 18 18.109 1.721 0.629 0.888 1.000 0.941 CB 1.128 18 residues pruned to eliminate duplicates Z: 8 11.449 1.739 0.587 0.732 1.000 0.857 CB 1.273 11 residues pruned to eliminate duplicates Z: 14 12.702 1.439 0.641 0.866 0.923 0.692 CA 1.183 14 residues pruned to eliminate duplicates Z: 31 18.741 1.780 0.543 0.668 0.867 0.633 CB 1.230 28 residues pruned to eliminate duplicates Z: 6 3.757 1.578 0.605 0.716 0.400 0.400 CB 1.365 Z: 11 9.734 1.495 0.706 0.826 1.000 0.800 CB 0.910 7 residues pruned to eliminate duplicates Z: 9 11.343 1.727 0.606 0.833 0.750 0.625 CB 1.446 9 residues pruned to eliminate duplicates Z: 12 15.922 1.740 0.584 0.690 1.000 0.545 CB 1.463 12 residues pruned to eliminate duplicates Z: 9 5.012 1.655 0.351 0.391 0.875 0.500 N 1.017 9 residues pruned to eliminate duplicates Z: 14 5.020 1.580 0.294 0.356 0.692 0.538 CB 1.150 Z: 8 5.663 1.614 0.315 0.730 0.857 0.714 CB 0.956 Z: 14 7.236 1.638 0.350 0.404 0.846 0.615 CB 1.186 11 residues pruned to eliminate duplicates Z: 6 3.139 1.293 0.491 0.458 0.800 0.600 N 0.950 Z: 11 5.514 1.587 0.216 0.448 0.900 0.500 CB 1.059 5 residues pruned to eliminate duplicates Z: 10 6.656 1.602 0.441 0.459 0.778 0.667 N 1.289 10 residues pruned to eliminate duplicates Z: 10 13.086 1.717 0.564 0.836 1.000 0.889 CB 1.215 10 residues pruned to eliminate duplicates Z: 11 14.480 1.662 0.666 0.864 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 6 2.685 1.458 0.273 0.277 0.800 0.600 N 1.041 Z: 8 4.910 1.580 0.576 0.573 0.857 0.571 CB 0.811 Z: 8 5.682 1.509 0.450 0.772 0.857 0.571 CB 0.900 Z: 16 10.260 1.551 0.585 0.857 0.933 0.800 CB 0.851 16 residues pruned to eliminate duplicates Z: 15 11.877 1.502 0.552 0.846 1.000 0.786 CB 1.012 15 residues pruned to eliminate duplicates Z: 16 18.766 1.781 0.614 0.904 1.000 0.867 CB 1.201 16 residues pruned to eliminate duplicates Z: 11 13.310 1.614 0.332 0.873 1.000 0.900 O 1.426 11 residues pruned to eliminate duplicates Z: 16 12.096 1.658 0.596 0.607 0.867 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 11 6.284 1.557 0.309 0.398 0.900 0.600 CB 1.205 12 residues pruned to eliminate duplicates Z: 29 14.345 1.659 0.394 0.545 0.821 0.536 CB 1.365 34 residues pruned to eliminate duplicates Z: 16 14.122 1.623 0.701 0.884 1.000 0.733 CB 0.954 16 residues pruned to eliminate duplicates 6 1.710 1.302 0.579 0.475 0.800 0.600 CB 0.477 ? Z: 19 16.888 1.583 0.723 0.864 0.889 0.722 CB 1.204 20 residues pruned to eliminate duplicates Z: 18 21.687 1.582 0.805 0.911 0.941 0.588 CB 1.387 19 residues pruned to eliminate duplicates Z: 21 10.229 1.584 0.265 0.909 0.950 0.800 CB 0.853 Z: 6 6.617 1.442 0.860 0.873 0.800 0.600 CA 1.005 6 residues pruned to eliminate duplicates Z: 7 3.418 1.504 0.043 0.452 0.833 0.500 N 1.121 Z: 13 12.373 1.487 0.543 0.854 1.000 0.833 CB 1.149 12 residues pruned to eliminate duplicates Z: 10 4.176 1.563 0.388 0.379 0.778 0.556 CB 0.939 Z: 8 9.223 1.525 0.625 0.846 0.857 0.857 CB 1.219 8 residues pruned to eliminate duplicates Z: 11 3.878 1.528 0.239 0.408 0.600 0.200 O 1.189 6 residues pruned to eliminate duplicates Z: 14 4.607 1.519 0.414 0.129 0.769 0.462 N 1.229 7 residues pruned to eliminate duplicates Z: 15 16.280 1.692 0.736 0.924 1.000 0.929 CB 1.041 15 residues pruned to eliminate duplicates Z: 6 8.770 1.580 0.718 0.773 1.000 0.600 CB 1.135 Z: 11 17.260 1.697 0.721 0.908 1.000 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 7 11.202 1.607 0.733 0.775 1.000 0.833 CB 1.288 Z: 7 5.080 1.372 0.307 0.827 1.000 1.000 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 4.009 1.559 0.276 0.673 0.833 0.833 CB 0.842 Z: 11 12.197 1.675 0.631 0.777 0.900 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 9 6.194 1.568 0.601 0.675 0.875 0.500 CB 0.849 14 residues pruned to eliminate duplicates Z: 8 6.029 1.364 0.224 0.849 1.000 1.000 N 1.012 8 residues pruned to eliminate duplicates Z: 6 3.489 1.319 0.208 0.769 1.000 0.800 CB 0.772 Z: 16 12.268 1.564 0.731 0.854 0.933 0.800 CB 0.926 16 residues pruned to eliminate duplicates 6 0.646 1.353 0.373 0.217 0.800 0.400 CB 0.271 ? Z: 15 9.016 1.651 0.291 0.862 1.000 0.786 CB 0.830 8 residues pruned to eliminate duplicates Z: 23 14.354 1.558 0.577 0.889 0.955 0.682 CB 0.939 21 residues pruned to eliminate duplicates Z: 15 14.011 1.670 0.295 0.906 1.000 0.929 CB 1.232 15 residues pruned to eliminate duplicates Z: 18 10.405 1.526 0.543 0.869 0.941 0.647 CB 0.831 18 residues pruned to eliminate duplicates Z: 14 6.664 1.604 0.443 0.855 0.769 0.769 CB 0.766 14 residues pruned to eliminate duplicates Z: 14 10.021 1.580 0.695 0.831 0.923 0.692 CB 0.844 14 residues pruned to eliminate duplicates Z: 9 17.165 1.739 0.852 0.916 1.000 0.875 CB 1.331 9 residues pruned to eliminate duplicates Z: 8 4.452 1.394 0.324 0.744 1.000 0.857 CB 0.733 8 residues pruned to eliminate duplicates Z: 15 13.815 1.538 0.891 0.892 1.000 0.857 CB 0.912 7 residues pruned to eliminate duplicates Z: 11 8.864 1.660 0.311 0.883 1.000 1.000 CB 0.931 11 residues pruned to eliminate duplicates Z: 20 14.227 1.543 0.697 0.777 0.842 0.526 CB 1.160 20 residues pruned to eliminate duplicates Z: 17 11.852 1.679 0.499 0.570 0.938 0.750 CB 1.174 14 residues pruned to eliminate duplicates Z: 11 10.365 1.661 0.270 0.762 0.900 0.600 CB 1.368 20 residues pruned to eliminate duplicates Z: 11 11.452 1.559 0.514 0.847 1.000 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 3.344 1.308 0.445 0.555 0.800 0.600 CA 0.939 Z: 8 8.013 1.505 0.486 0.838 0.857 0.857 CB 1.181 7 residues pruned to eliminate duplicates Z: 20 19.038 1.746 0.615 0.838 1.000 0.895 CB 1.157 20 residues pruned to eliminate duplicates Z: 8 8.138 1.488 0.624 0.852 0.857 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 17 17.379 1.578 0.638 0.858 1.000 0.875 CB 1.238 17 residues pruned to eliminate duplicates Z: 6 6.120 1.351 0.585 0.721 1.000 0.800 N 1.047 Z: 9 2.681 1.286 0.539 0.264 0.750 0.125 N 0.835 Z: 7 4.171 1.530 0.392 0.627 0.833 0.500 CB 0.851 Z: 9 3.867 1.550 0.304 0.212 0.875 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 3.646 1.422 0.310 0.726 1.000 0.800 N 0.714 Z: 9 2.481 1.518 0.313 0.221 0.625 0.250 CB 0.977 8 residues pruned to eliminate duplicates Z: 21 14.803 1.721 0.646 0.549 0.950 0.700 CB 1.172 21 residues pruned to eliminate duplicates Z: 6 10.928 1.786 0.564 0.840 1.000 0.600 CB 1.306 6 residues pruned to eliminate duplicates 7 1.759 1.256 -0.051 0.360 0.833 0.333 N 0.841 ? Z: 8 3.236 1.682 0.124 0.291 0.857 0.571 CB 0.953 Z: 6 3.780 1.576 0.785 0.526 0.800 0.600 CB 0.732 Z: 7 4.009 1.522 0.527 0.510 0.833 0.500 CB 0.837 Z: 6 4.670 1.488 0.202 0.702 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 17 9.826 1.419 0.494 0.864 0.938 0.688 CB 0.906 17 residues pruned to eliminate duplicates Z: 7 4.347 1.668 0.711 0.310 0.833 0.667 CB 0.921 Z: 17 19.448 1.599 0.605 0.897 1.000 0.875 CB 1.357 17 residues pruned to eliminate duplicates Z: 16 5.581 1.346 0.367 0.325 0.800 0.467 N 1.187 6 residues pruned to eliminate duplicates Z: 12 14.771 1.583 0.699 0.877 0.909 0.727 N 1.323 12 residues pruned to eliminate duplicates Z: 9 12.511 1.707 0.420 0.761 1.000 0.875 O 1.448 9 residues pruned to eliminate duplicates Z: 15 13.394 1.556 0.465 0.928 0.929 0.929 CB 1.184 15 residues pruned to eliminate duplicates Z: 6 2.273 1.282 0.391 0.416 1.000 0.600 CB 0.622 Z: 6 4.760 1.481 0.236 0.747 0.800 0.600 N 1.165 Z: 7 2.417 1.350 0.238 0.376 0.667 0.333 CB 1.011 Z: 6 3.595 1.221 0.276 0.737 1.000 0.200 CB 0.834 Z: 10 5.963 1.461 0.861 0.678 0.556 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 5.244 1.538 0.406 0.833 1.000 1.000 CB 0.688 Z: 9 2.222 1.334 0.677 0.284 0.750 0.500 CB 0.597 Z: 6 3.829 1.411 0.883 0.472 0.600 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 9 4.479 1.474 0.409 0.374 0.750 0.500 O 1.163 9 residues pruned to eliminate duplicates Z: 8 9.871 1.534 0.539 0.847 1.000 0.714 CB 1.173 8 residues pruned to eliminate duplicates Z: 15 9.496 1.550 0.547 0.512 0.929 0.571 CB 1.126 16 residues pruned to eliminate duplicates Z: 8 3.160 1.157 0.452 0.642 1.000 0.571 N 0.623 Z: 8 4.351 1.267 0.116 0.885 1.000 0.857 CB 0.840 Z: 15 10.147 1.562 0.605 0.857 0.929 0.643 CB 0.859 14 residues pruned to eliminate duplicates Z: 15 21.924 1.762 0.714 0.902 1.000 0.857 CB 1.384 15 residues pruned to eliminate duplicates Z: 8 2.866 1.361 0.346 0.231 0.857 0.429 N 0.943 Z: 10 5.486 1.399 0.307 0.612 1.000 0.778 CB 0.899 Z: 26 17.901 1.719 0.698 0.674 0.840 0.560 CB 1.243 26 residues pruned to eliminate duplicates Z: 7 2.209 1.320 0.445 0.338 0.833 0.167 CB 0.677 Z: 8 3.554 1.453 0.786 0.477 0.714 0.571 CB 0.742 8 residues pruned to eliminate duplicates Z: 11 2.764 1.456 0.770 0.343 0.600 0.400 CB 0.671 Z: 15 9.449 1.464 0.816 0.665 1.000 0.429 CB 0.815 18 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 11 D: 30 E: 9 F: 51 G: 7 H: 6 I: 7 J: 23 K: 6 L: 15 M: 6 N: 21 O: 13 P: 25 Q: 21 R: 24 CC for partial structure against native data = 34.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.701, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.714, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1337 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 334 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.463 1.961 0.699 0.917 1.000 1.000 CB 1.295 B: 18 21.101 1.885 0.617 0.928 1.000 0.941 CB 1.176 18 residues pruned to eliminate duplicates C: 18 19.301 1.842 0.534 0.895 1.000 1.000 CB 1.188 18 residues pruned to eliminate duplicates D: 18 19.242 1.896 0.467 0.920 1.000 0.941 CB 1.182 18 residues pruned to eliminate duplicates E: 10 7.050 1.891 0.099 0.868 1.000 0.778 CB 0.826 F: 20 26.571 1.914 0.820 0.878 0.947 0.842 CB 1.340 G: 20 27.397 1.906 0.828 0.878 0.947 0.737 CB 1.382 20 residues pruned to eliminate duplicates H: 37 19.639 1.834 0.628 0.622 0.778 0.500 CB 1.257 31 residues pruned to eliminate duplicates I: 23 20.518 1.778 0.624 0.908 0.955 0.864 CB 1.127 J: 12 6.361 1.694 0.605 0.379 0.727 0.273 CB 1.103 K: 11 15.209 1.909 0.786 0.819 0.800 0.600 CB 1.337 L: 19 26.873 1.931 0.761 0.869 1.000 0.722 CB 1.360 19 residues pruned to eliminate duplicates M: 15 16.481 1.773 0.421 0.903 1.000 0.857 CB 1.246 N: 13 12.046 1.687 0.197 0.887 1.000 0.917 CA 1.241 O: 20 29.185 1.900 0.752 0.894 1.000 0.842 CB 1.443 20 residues pruned to eliminate duplicates P: 35 24.565 1.931 0.791 0.629 0.882 0.647 CB 1.223 26 residues pruned to eliminate duplicates Q: 15 13.583 1.871 0.636 0.568 0.929 0.643 CB 1.196 R: 20 25.600 1.906 0.647 0.902 1.000 0.842 CB 1.334 20 residues pruned to eliminate duplicates S: 18 22.416 1.747 0.613 0.914 1.000 0.882 CB 1.364 T: 20 19.926 1.829 0.393 0.877 0.947 0.737 CB 1.376 20 residues pruned to eliminate duplicates U: 7 8.151 1.706 0.649 0.567 0.833 0.667 N 1.330 V: 11 13.146 1.854 0.488 0.657 1.000 0.900 CB 1.302 W: 19 21.868 1.687 0.681 0.923 1.000 0.833 CB 1.277 18 residues pruned to eliminate duplicates X: 15 24.761 1.921 0.977 0.865 1.000 0.857 CB 1.276 15 residues pruned to eliminate duplicates Y: 30 21.053 1.907 0.495 0.623 0.897 0.690 CB 1.362 30 residues pruned to eliminate duplicates Z: 9 15.408 2.025 0.675 0.859 1.000 0.875 CB 1.182 Z: 17 25.081 1.939 0.846 0.864 1.000 0.812 CB 1.284 16 residues pruned to eliminate duplicates Z: 13 10.235 1.839 0.456 0.377 0.917 0.583 CB 1.374 Z: 8 2.781 1.612 0.550 0.232 0.571 0.429 CB 1.006 Z: 18 16.965 1.853 0.409 0.903 0.941 0.824 CB 1.193 18 residues pruned to eliminate duplicates Z: 20 19.398 1.801 0.551 0.885 0.947 0.789 CB 1.214 18 residues pruned to eliminate duplicates Z: 10 4.466 1.677 0.251 0.329 0.889 0.333 CB 0.963 Z: 15 15.350 1.775 0.409 0.902 1.000 1.000 CA 1.170 15 residues pruned to eliminate duplicates Z: 19 25.425 1.901 0.978 0.896 0.944 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 14 14.884 1.685 0.645 0.900 1.000 0.846 CB 1.064 Z: 13 6.397 1.615 0.485 0.436 0.833 0.417 CB 0.988 Z: 18 14.628 1.679 0.421 0.884 0.941 0.706 CB 1.141 14 residues pruned to eliminate duplicates Z: 26 25.014 1.951 0.795 0.659 0.880 0.520 CB 1.401 29 residues pruned to eliminate duplicates Z: 20 23.307 1.658 0.663 0.934 1.000 0.947 CB 1.352 19 residues pruned to eliminate duplicates Z: 8 6.837 1.622 0.496 0.598 0.714 0.714 N 1.357 Z: 6 6.880 1.805 0.148 0.831 1.000 1.000 CB 1.116 Z: 13 14.464 1.793 0.653 0.876 0.917 0.833 CB 1.117 13 residues pruned to eliminate duplicates Z: 9 6.776 1.759 0.734 0.352 0.875 0.375 N 1.053 9 residues pruned to eliminate duplicates Z: 10 14.361 1.793 0.636 0.786 1.000 0.778 CB 1.269 Z: 19 13.845 1.525 0.948 0.897 0.944 0.833 CB 0.832 19 residues pruned to eliminate duplicates Z: 21 23.575 1.817 0.870 0.918 0.950 0.600 CB 1.152 23 residues pruned to eliminate duplicates Z: 20 18.365 1.801 0.449 0.916 0.947 0.737 CB 1.204 20 residues pruned to eliminate duplicates Z: 12 10.734 1.821 0.571 0.730 0.818 0.636 CB 1.124 11 residues pruned to eliminate duplicates Z: 11 6.240 1.689 0.470 0.582 0.800 0.700 CB 0.917 11 residues pruned to eliminate duplicates Z: 23 20.122 1.808 0.408 0.891 0.955 0.818 CB 1.269 23 residues pruned to eliminate duplicates Z: 16 18.874 1.907 0.599 0.889 0.933 0.867 CB 1.232 16 residues pruned to eliminate duplicates Z: 19 19.305 1.909 0.457 0.865 1.000 1.000 CB 1.198 19 residues pruned to eliminate duplicates Z: 17 15.529 1.707 0.404 0.918 1.000 0.938 CB 1.142 17 residues pruned to eliminate duplicates Z: 6 3.422 1.476 0.240 0.563 1.000 0.400 CB 0.787 Z: 21 20.241 1.864 0.499 0.913 0.950 0.750 CB 1.207 21 residues pruned to eliminate duplicates Z: 18 18.228 1.636 0.764 0.882 0.941 0.647 CB 1.178 18 residues pruned to eliminate duplicates Z: 14 16.674 1.778 0.483 0.845 1.000 0.692 CB 1.303 12 residues pruned to eliminate duplicates Z: 22 18.951 1.855 0.313 0.877 0.952 0.810 CB 1.295 22 residues pruned to eliminate duplicates Z: 22 19.997 1.815 0.409 0.900 1.000 0.810 CB 1.219 22 residues pruned to eliminate duplicates Z: 22 21.379 1.891 0.732 0.678 0.905 0.762 CB 1.337 19 residues pruned to eliminate duplicates Z: 16 17.537 1.723 0.383 0.918 1.000 0.867 CB 1.340 16 residues pruned to eliminate duplicates Z: 14 11.707 1.919 0.479 0.602 0.923 0.538 CB 1.125 14 residues pruned to eliminate duplicates Z: 11 13.905 1.802 0.444 0.876 0.900 0.800 CB 1.365 10 residues pruned to eliminate duplicates Z: 15 8.802 1.811 0.089 0.927 1.000 0.929 CB 0.837 9 residues pruned to eliminate duplicates Z: 18 8.780 1.656 0.658 0.358 0.765 0.471 CB 1.182 18 residues pruned to eliminate duplicates Z: 21 17.349 1.791 0.396 0.921 1.000 0.950 CB 1.092 20 residues pruned to eliminate duplicates Z: 26 14.577 1.674 0.511 0.511 0.920 0.480 CB 1.240 30 residues pruned to eliminate duplicates Z: 25 17.544 1.801 0.624 0.620 0.875 0.667 CB 1.250 25 residues pruned to eliminate duplicates Z: 7 6.430 1.772 0.787 0.831 0.833 0.667 CB 0.747 Z: 15 10.596 1.714 0.295 0.886 1.000 0.786 CB 0.920 15 residues pruned to eliminate duplicates Z: 8 4.557 1.714 0.479 0.395 0.714 0.571 N 1.064 7 residues pruned to eliminate duplicates Z: 19 20.329 1.921 0.316 0.904 1.000 0.889 CA 1.351 19 residues pruned to eliminate duplicates Z: 6 2.844 1.599 0.838 0.452 0.800 0.400 CB 0.568 Z: 10 4.139 1.466 0.429 0.425 0.778 0.333 CB 0.915 Z: 6 7.587 1.892 0.745 0.791 1.000 1.000 CB 0.796 5 residues pruned to eliminate duplicates Z: 15 13.084 1.948 0.585 0.546 0.857 0.643 CB 1.263 14 residues pruned to eliminate duplicates Z: 31 22.658 1.955 0.673 0.593 0.833 0.633 CB 1.388 31 residues pruned to eliminate duplicates Z: 17 22.059 1.722 0.736 0.927 1.000 1.000 CB 1.292 19 residues pruned to eliminate duplicates Z: 11 13.911 1.619 0.908 0.909 1.000 0.800 CB 1.011 14 residues pruned to eliminate duplicates Z: 11 3.871 1.770 -0.159 0.581 0.900 0.600 CB 0.845 Z: 29 17.672 1.811 0.528 0.745 0.857 0.679 CB 1.131 29 residues pruned to eliminate duplicates Z: 49 21.428 1.867 0.537 0.600 0.938 0.667 CB 1.045 36 residues pruned to eliminate duplicates Z: 14 19.311 1.802 0.486 0.905 1.000 0.923 CB 1.424 14 residues pruned to eliminate duplicates Z: 20 25.801 1.912 0.708 0.897 1.000 0.895 CB 1.298 20 residues pruned to eliminate duplicates Z: 12 10.799 1.682 0.623 0.874 1.000 0.818 CB 0.868 12 residues pruned to eliminate duplicates Z: 8 5.440 1.630 0.708 0.690 0.857 0.571 CB 0.724 Z: 8 7.437 1.897 0.535 0.463 1.000 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 12 7.420 1.502 0.378 0.849 1.000 0.727 CB 0.801 10 residues pruned to eliminate duplicates Z: 23 24.940 1.806 0.693 0.919 1.000 0.773 CB 1.226 23 residues pruned to eliminate duplicates Z: 6 4.109 1.495 0.448 0.603 0.800 0.600 CB 0.963 Z: 18 24.722 1.925 0.587 0.894 1.000 0.824 CB 1.408 18 residues pruned to eliminate duplicates Z: 19 22.374 1.921 0.687 0.822 0.889 0.667 CB 1.385 19 residues pruned to eliminate duplicates Z: 6 3.779 1.600 0.409 0.276 0.800 0.800 CA 1.208 Z: 12 4.843 1.626 0.312 0.320 0.727 0.364 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 3.478 1.720 0.833 0.876 1.000 0.833 CB 0.327 Z: 7 4.706 1.356 0.189 0.850 1.000 1.000 O 0.883 7 residues pruned to eliminate duplicates Z: 6 3.543 1.467 0.183 0.727 0.800 0.600 CB 0.931 Z: 10 17.340 1.914 0.761 0.882 1.000 1.000 CB 1.241 10 residues pruned to eliminate duplicates Z: 17 23.326 1.920 0.801 0.891 1.000 0.938 CB 1.212 17 residues pruned to eliminate duplicates Z: 7 2.849 1.549 0.521 0.806 0.833 0.667 CB 0.453 7 residues pruned to eliminate duplicates Z: 7 2.928 1.643 0.688 0.395 0.500 0.500 N 0.963 Z: 16 19.243 1.835 0.652 0.866 1.000 0.667 CB 1.200 16 residues pruned to eliminate duplicates Z: 17 22.995 1.937 0.832 0.913 1.000 0.875 CB 1.147 17 residues pruned to eliminate duplicates Z: 15 10.925 1.784 0.509 0.445 0.857 0.429 CA 1.340 7 residues pruned to eliminate duplicates Z: 17 13.192 1.608 0.352 0.872 1.000 0.938 CB 1.106 17 residues pruned to eliminate duplicates Z: 6 4.056 1.547 -0.058 0.512 1.000 0.600 CB 1.229 Z: 17 20.928 1.701 0.810 0.933 1.000 0.812 CB 1.186 17 residues pruned to eliminate duplicates Z: 16 19.305 1.737 0.770 0.905 0.867 0.533 CB 1.332 15 residues pruned to eliminate duplicates Z: 15 9.190 1.659 0.533 0.526 0.857 0.500 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 7.587 1.458 0.384 0.810 1.000 0.857 CB 1.085 8 residues pruned to eliminate duplicates Z: 11 13.795 1.836 0.756 0.868 0.900 0.900 CB 1.099 11 residues pruned to eliminate duplicates Z: 16 19.953 1.856 0.592 0.872 1.000 0.800 CB 1.271 16 residues pruned to eliminate duplicates Z: 19 25.187 1.908 0.945 0.897 1.000 0.667 CB 1.145 19 residues pruned to eliminate duplicates Z: 13 22.125 1.880 0.435 0.919 1.000 0.917 N 1.669 13 residues pruned to eliminate duplicates Z: 7 5.973 1.792 0.351 0.599 0.833 0.667 CB 1.100 Z: 11 13.836 1.898 0.900 0.871 1.000 0.600 CB 0.885 11 residues pruned to eliminate duplicates Z: 10 10.320 1.963 0.249 0.880 1.000 0.889 CB 1.016 10 residues pruned to eliminate duplicates Z: 17 19.239 1.739 0.950 0.856 0.875 0.688 CB 1.195 17 residues pruned to eliminate duplicates Z: 6 3.225 1.254 -0.057 0.872 1.000 1.000 CB 0.889 Z: 18 23.595 1.748 0.601 0.929 1.000 0.941 CB 1.431 18 residues pruned to eliminate duplicates Z: 15 7.339 1.878 0.418 0.368 0.857 0.357 CB 0.990 15 residues pruned to eliminate duplicates Z: 11 8.826 1.511 0.783 0.769 0.900 0.500 CB 0.907 11 residues pruned to eliminate duplicates Z: 8 2.130 1.749 0.103 0.192 0.857 0.571 CB 0.704 8 residues pruned to eliminate duplicates Z: 12 13.404 1.763 0.757 0.847 0.818 0.818 CB 1.185 12 residues pruned to eliminate duplicates Z: 8 2.595 1.576 0.690 0.352 1.000 0.286 CB 0.432 Z: 18 24.111 1.756 0.736 0.906 1.000 0.765 CB 1.365 19 residues pruned to eliminate duplicates Z: 10 8.809 1.782 0.378 0.883 0.889 0.778 CB 0.973 10 residues pruned to eliminate duplicates Z: 19 17.091 1.754 0.769 0.807 0.833 0.444 CB 1.192 19 residues pruned to eliminate duplicates Z: 6 8.916 1.873 0.426 0.670 1.000 0.800 CB 1.276 Z: 18 13.692 1.619 0.748 0.853 1.000 0.647 CB 0.867 18 residues pruned to eliminate duplicates Z: 11 11.544 1.837 0.396 0.842 0.900 0.600 CB 1.178 11 residues pruned to eliminate duplicates Z: 9 13.335 1.792 0.804 0.803 1.000 0.875 CB 1.119 10 residues pruned to eliminate duplicates Z: 22 23.390 1.822 0.846 0.904 0.952 0.714 CB 1.136 22 residues pruned to eliminate duplicates Z: 6 2.586 1.552 0.001 0.411 0.800 0.800 CA 1.021 Z: 18 23.260 1.736 0.897 0.951 0.941 0.882 CB 1.254 18 residues pruned to eliminate duplicates Z: 7 3.329 1.582 0.235 0.650 0.667 0.500 CB 0.908 Z: 18 22.753 1.753 0.640 0.910 1.000 0.882 CB 1.361 18 residues pruned to eliminate duplicates Z: 7 5.091 1.823 0.096 0.487 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 2.902 1.112 0.890 0.333 0.800 0.400 CA 0.926 Z: 18 18.886 1.657 0.903 0.868 1.000 0.412 CB 1.062 18 residues pruned to eliminate duplicates Z: 11 11.395 1.938 0.379 0.814 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 10 8.721 1.941 0.229 0.859 1.000 0.778 CB 0.896 10 residues pruned to eliminate duplicates Z: 9 7.062 1.761 0.765 0.701 0.875 0.625 CB 0.764 9 residues pruned to eliminate duplicates Z: 16 7.635 1.781 0.268 0.572 0.867 0.533 CB 0.940 24 residues pruned to eliminate duplicates Z: 11 7.295 1.856 0.320 0.870 0.900 0.800 CB 0.763 11 residues pruned to eliminate duplicates Z: 10 4.302 1.654 0.822 0.857 1.000 0.778 CB 0.351 Z: 11 11.678 1.640 0.727 0.825 0.900 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 7 4.252 1.599 0.464 0.843 1.000 1.000 CB 0.552 Z: 9 3.355 1.376 0.522 0.341 0.750 0.500 CB 0.898 Z: 6 3.552 1.837 -0.054 0.693 1.000 0.400 CB 0.766 Z: 9 14.159 1.909 0.419 0.916 1.000 1.000 CB 1.306 8 residues pruned to eliminate duplicates Z: 6 4.068 1.662 0.251 0.634 0.800 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 21 20.743 1.838 0.420 0.899 1.000 0.800 CB 1.270 21 residues pruned to eliminate duplicates Z: 22 23.180 1.841 0.779 0.926 0.952 0.762 CB 1.137 22 residues pruned to eliminate duplicates Z: 6 10.651 1.692 0.613 0.723 1.000 0.800 CA 1.427 Z: 14 7.049 1.527 0.457 0.741 0.923 0.846 CB 0.767 7 residues pruned to eliminate duplicates Z: 14 12.142 1.911 0.658 0.564 1.000 0.692 CB 1.000 16 residues pruned to eliminate duplicates Z: 10 6.284 1.944 -0.048 0.846 1.000 0.889 CB 0.841 10 residues pruned to eliminate duplicates Z: 16 17.538 1.635 0.530 0.914 1.000 1.000 CB 1.280 16 residues pruned to eliminate duplicates Z: 13 9.078 1.912 0.377 0.432 1.000 0.417 CB 1.068 13 residues pruned to eliminate duplicates Z: 6 5.522 1.789 0.541 0.888 1.000 0.800 CB 0.646 Z: 7 8.541 1.704 0.159 0.863 1.000 1.000 CB 1.296 6 residues pruned to eliminate duplicates Z: 18 20.748 1.770 0.447 0.935 1.000 0.941 CB 1.369 18 residues pruned to eliminate duplicates Z: 8 3.917 1.516 0.357 0.286 0.857 0.429 CB 1.067 Z: 18 17.454 1.694 0.812 0.900 0.882 0.529 CB 1.116 18 residues pruned to eliminate duplicates Z: 7 11.522 1.745 0.412 0.874 1.000 1.000 CB 1.390 7 residues pruned to eliminate duplicates Z: 12 16.088 1.778 0.709 0.859 0.909 0.909 CB 1.292 12 residues pruned to eliminate duplicates Z: 17 27.074 1.967 0.759 0.881 1.000 0.875 CB 1.416 18 residues pruned to eliminate duplicates Z: 7 2.921 1.272 0.372 0.419 0.833 0.500 N 0.893 7 residues pruned to eliminate duplicates Z: 18 20.305 1.688 0.756 0.918 1.000 0.647 CB 1.172 18 residues pruned to eliminate duplicates Z: 7 3.982 1.619 0.167 0.302 0.833 0.500 CA 1.287 Z: 8 4.055 1.705 0.302 0.597 0.714 0.714 N 0.881 8 residues pruned to eliminate duplicates Z: 14 5.442 1.576 0.638 0.824 0.923 0.846 CB 0.478 14 residues pruned to eliminate duplicates Z: 21 18.421 1.812 0.421 0.884 0.950 0.750 CB 1.216 21 residues pruned to eliminate duplicates Z: 28 17.113 1.763 0.566 0.543 0.963 0.815 CB 1.188 30 residues pruned to eliminate duplicates Z: 6 4.398 1.585 0.662 0.530 0.800 0.800 N 0.906 Z: 16 16.396 1.678 0.951 0.845 0.867 0.733 CB 1.110 16 residues pruned to eliminate duplicates Z: 7 3.260 1.170 0.299 0.685 1.000 0.500 CB 0.739 Z: 18 17.126 1.729 0.249 0.910 1.000 0.882 CA 1.364 18 residues pruned to eliminate duplicates Z: 16 13.794 1.811 0.268 0.633 1.000 0.867 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 9.061 1.674 0.824 0.520 0.833 0.417 CB 1.008 13 residues pruned to eliminate duplicates Z: 16 7.245 1.516 0.355 0.444 0.800 0.467 N 1.205 14 residues pruned to eliminate duplicates Z: 19 27.113 1.966 0.704 0.900 1.000 1.000 CB 1.362 19 residues pruned to eliminate duplicates Z: 7 4.029 1.554 0.334 0.507 0.667 0.500 O 1.182 6 residues pruned to eliminate duplicates Z: 6 2.631 1.483 0.378 0.860 1.000 1.000 CB 0.424 6 residues pruned to eliminate duplicates Z: 10 3.559 1.593 0.283 0.236 0.667 0.222 CB 1.183 Z: 11 13.453 1.858 0.516 0.872 0.900 0.900 CB 1.223 12 residues pruned to eliminate duplicates Z: 19 23.329 1.675 0.881 0.909 1.000 0.778 CB 1.238 18 residues pruned to eliminate duplicates Z: 8 2.999 1.693 0.379 0.637 0.857 0.286 CB 0.498 Z: 10 14.208 1.957 0.830 0.885 0.889 0.889 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 3.105 1.754 0.346 0.762 1.000 0.800 CB 0.466 7 1.133 1.252 0.463 0.083 0.500 0.500 N 0.865 ? Z: 19 32.034 1.945 0.968 0.923 1.000 0.833 CB 1.386 28 residues pruned to eliminate duplicates Z: 6 4.002 1.683 0.081 0.746 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 16 16.642 1.814 0.437 0.891 1.000 0.867 CB 1.185 16 residues pruned to eliminate duplicates Z: 12 13.501 1.853 0.539 0.819 1.000 0.818 CB 1.083 12 residues pruned to eliminate duplicates Z: 9 4.301 1.626 0.474 0.735 0.875 0.750 CB 0.588 Z: 6 3.296 1.769 -0.054 0.303 1.000 0.600 CB 1.097 6 residues pruned to eliminate duplicates 6 1.686 1.324 0.083 0.300 1.000 0.600 N 0.657 ? Z: 11 11.057 1.788 0.451 0.635 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 12 9.060 1.695 0.387 0.614 0.909 0.636 CB 1.147 12 residues pruned to eliminate duplicates Z: 8 2.508 1.141 0.472 0.222 0.857 0.571 CB 0.913 Z: 9 3.456 1.472 0.500 0.269 0.875 0.375 CB 0.822 Z: 14 16.229 1.818 0.505 0.778 1.000 0.769 CA 1.287 14 residues pruned to eliminate duplicates Z: 13 6.131 1.744 0.231 0.642 0.917 0.583 CB 0.788 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.175 1.707 0.123 0.627 0.800 0.600 CB 1.081 Z: 12 14.221 1.878 0.384 0.880 1.000 1.000 CB 1.195 12 residues pruned to eliminate duplicates Z: 20 16.966 1.797 0.520 0.629 0.947 0.632 CB 1.333 19 residues pruned to eliminate duplicates Z: 16 17.445 1.822 0.611 0.867 0.933 0.800 CB 1.203 16 residues pruned to eliminate duplicates Z: 16 20.193 1.848 0.640 0.907 1.000 0.800 CB 1.223 16 residues pruned to eliminate duplicates Z: 23 14.205 1.726 0.632 0.531 0.909 0.545 CB 1.147 23 residues pruned to eliminate duplicates Z: 19 16.668 1.825 0.647 0.617 0.889 0.611 CB 1.316 19 residues pruned to eliminate duplicates Z: 18 18.485 1.863 0.784 0.659 0.941 0.765 CB 1.237 21 residues pruned to eliminate duplicates Z: 16 18.663 1.822 0.668 0.887 1.000 0.600 CB 1.143 16 residues pruned to eliminate duplicates Z: 18 17.198 1.815 0.615 0.681 0.882 0.706 CA 1.366 32 residues pruned to eliminate duplicates Z: 9 15.977 2.009 0.553 0.869 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 26 14.127 1.779 0.646 0.413 0.880 0.520 CB 1.201 26 residues pruned to eliminate duplicates Z: 25 16.424 1.868 0.540 0.603 0.875 0.708 CB 1.207 25 residues pruned to eliminate duplicates Z: 27 14.399 1.752 0.447 0.523 0.962 0.577 CB 1.132 27 residues pruned to eliminate duplicates Z: 14 13.007 1.941 0.654 0.490 1.000 0.615 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 10.795 1.802 0.755 0.771 0.917 0.583 CB 0.846 13 residues pruned to eliminate duplicates Z: 15 13.019 1.866 0.570 0.626 0.857 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 15 11.726 1.904 0.412 0.596 1.000 0.571 CB 1.064 15 residues pruned to eliminate duplicates Z: 17 13.057 1.760 0.571 0.610 0.938 0.688 CB 1.135 17 residues pruned to eliminate duplicates Z: 25 17.383 1.837 0.597 0.595 0.875 0.667 CB 1.263 25 residues pruned to eliminate duplicates Z: 24 16.945 1.844 0.662 0.599 0.913 0.609 CB 1.149 24 residues pruned to eliminate duplicates Z: 25 15.565 1.862 0.682 0.499 0.833 0.583 CB 1.218 26 residues pruned to eliminate duplicates Z: 6 5.205 1.441 1.277 0.284 0.800 0.600 N 1.131 6 residues pruned to eliminate duplicates Z: 12 13.591 1.837 0.736 0.611 1.000 0.636 CB 1.157 17 residues pruned to eliminate duplicates Z: 6 3.912 1.500 0.300 0.495 1.000 0.800 CB 0.902 4 residues pruned to eliminate duplicates Z: 6 2.600 1.510 0.420 0.488 1.000 0.800 CB 0.549 5 residues pruned to eliminate duplicates Z: 6 2.083 1.383 0.693 0.437 0.800 0.200 CB 0.531 Z: 8 4.165 1.476 0.309 0.587 0.857 0.429 N 0.875 5 residues pruned to eliminate duplicates Z: 9 4.556 1.493 0.414 0.520 0.875 0.375 CB 0.855 14 residues pruned to eliminate duplicates Z: 6 4.736 1.393 0.796 0.369 1.000 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 9 7.863 1.930 0.461 0.449 0.875 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 11 10.645 1.771 0.511 0.488 0.900 0.400 CB 1.415 11 residues pruned to eliminate duplicates Z: 11 6.128 1.753 0.481 0.351 0.800 0.300 CB 1.096 11 residues pruned to eliminate duplicates Z: 34 22.382 1.968 0.426 0.635 0.848 0.697 CB 1.442 34 residues pruned to eliminate duplicates Z: 31 25.772 1.976 0.471 0.657 0.933 0.733 CB 1.499 31 residues pruned to eliminate duplicates Z: 52 28.737 1.879 0.608 0.652 0.863 0.784 CB 1.340 43 residues pruned to eliminate duplicates Z: 22 23.734 1.873 0.442 0.885 1.000 0.857 CA 1.384 22 residues pruned to eliminate duplicates Z: 31 25.870 1.993 0.642 0.617 0.867 0.733 CB 1.491 31 residues pruned to eliminate duplicates Z: 34 23.282 1.944 0.575 0.594 0.848 0.697 CB 1.426 34 residues pruned to eliminate duplicates Z: 32 24.108 1.990 0.639 0.625 0.806 0.677 CB 1.463 32 residues pruned to eliminate duplicates Z: 20 24.381 1.892 0.506 0.877 1.000 0.789 CB 1.426 20 residues pruned to eliminate duplicates Z: 34 23.144 1.960 0.618 0.615 0.818 0.667 CB 1.392 34 residues pruned to eliminate duplicates Z: 36 21.382 1.893 0.656 0.578 0.800 0.657 CB 1.337 36 residues pruned to eliminate duplicates Z: 33 24.523 1.953 0.589 0.662 0.844 0.594 CB 1.425 33 residues pruned to eliminate duplicates Z: 23 25.118 1.919 0.690 0.787 0.955 0.727 CB 1.345 23 residues pruned to eliminate duplicates Z: 30 27.152 1.975 0.663 0.665 0.897 0.724 CB 1.469 30 residues pruned to eliminate duplicates Z: 20 28.313 1.925 0.773 0.898 1.000 0.842 CB 1.361 20 residues pruned to eliminate duplicates Z: 31 25.439 1.990 0.616 0.621 0.900 0.733 CB 1.431 31 residues pruned to eliminate duplicates Z: 33 25.993 1.947 0.741 0.655 0.844 0.719 CB 1.392 33 residues pruned to eliminate duplicates Z: 21 27.518 1.901 0.807 0.887 1.000 0.850 CB 1.292 21 residues pruned to eliminate duplicates Z: 33 29.318 1.971 0.769 0.651 0.906 0.688 CB 1.425 33 residues pruned to eliminate duplicates Z: 51 24.579 1.890 0.476 0.656 0.900 0.680 CB 1.197 51 residues pruned to eliminate duplicates Z: 25 20.201 1.952 0.614 0.676 0.833 0.583 CB 1.336 25 residues pruned to eliminate duplicates Z: 22 21.952 1.927 0.821 0.708 0.810 0.571 CB 1.397 22 residues pruned to eliminate duplicates Z: 42 23.467 1.921 0.698 0.526 0.805 0.707 CB 1.360 42 residues pruned to eliminate duplicates Z: 65 26.450 1.842 0.539 0.544 0.859 0.562 CB 1.300 65 residues pruned to eliminate duplicates Z: 32 23.522 1.976 0.597 0.639 0.871 0.677 CB 1.349 32 residues pruned to eliminate duplicates Z: 34 27.376 1.990 0.620 0.637 0.909 0.697 CB 1.430 34 residues pruned to eliminate duplicates Z: 11 10.346 1.989 0.673 0.489 0.800 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 37 23.065 1.931 0.701 0.592 0.861 0.583 CB 1.244 37 residues pruned to eliminate duplicates Z: 33 23.326 1.952 0.644 0.646 0.812 0.719 CB 1.380 33 residues pruned to eliminate duplicates Z: 36 28.370 1.908 0.807 0.601 0.886 0.657 CB 1.427 33 residues pruned to eliminate duplicates Z: 6 2.479 1.726 0.627 0.469 0.400 0.200 CB 1.018 Z: 18 19.459 1.873 1.024 0.812 0.824 0.647 CB 1.152 18 residues pruned to eliminate duplicates Z: 10 3.067 1.603 0.457 0.241 0.556 0.111 N 1.064 10 residues pruned to eliminate duplicates Z: 64 35.626 1.888 0.704 0.640 0.952 0.746 CB 1.285 72 residues pruned to eliminate duplicates Z: 19 18.557 1.855 0.252 0.894 1.000 0.889 CB 1.351 19 residues pruned to eliminate duplicates Z: 18 19.343 1.942 0.362 0.858 1.000 1.000 CB 1.306 18 residues pruned to eliminate duplicates Z: 19 18.031 1.910 0.457 0.766 0.944 0.833 CB 1.277 19 residues pruned to eliminate duplicates Z: 23 20.225 1.899 0.622 0.716 0.909 0.727 CB 1.266 23 residues pruned to eliminate duplicates Z: 54 33.855 1.904 0.623 0.687 0.943 0.717 CB 1.344 54 residues pruned to eliminate duplicates Z: 32 18.720 1.823 0.327 0.610 1.000 0.710 CB 1.252 32 residues pruned to eliminate duplicates Z: 19 24.449 1.944 0.803 0.834 0.944 0.833 CB 1.305 19 residues pruned to eliminate duplicates Z: 49 32.731 1.896 0.765 0.702 0.896 0.792 CB 1.310 49 residues pruned to eliminate duplicates Z: 17 24.591 1.953 0.779 0.879 1.000 0.750 CB 1.283 17 residues pruned to eliminate duplicates Z: 21 22.925 1.909 0.846 0.784 0.950 0.750 CB 1.193 21 residues pruned to eliminate duplicates Z: 20 20.471 1.932 0.711 0.735 0.947 0.684 CB 1.215 20 residues pruned to eliminate duplicates Z: 32 21.272 1.830 0.591 0.635 0.968 0.645 CB 1.194 32 residues pruned to eliminate duplicates Z: 51 28.460 1.867 0.772 0.663 0.900 0.700 CB 1.162 53 residues pruned to eliminate duplicates Z: 19 23.162 1.850 0.899 0.891 0.889 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 15 6.074 1.387 0.417 0.340 0.857 0.286 N 1.148 Z: 6 11.962 1.608 0.842 0.827 1.000 0.600 CA 1.361 6 residues pruned to eliminate duplicates Z: 6 8.499 1.618 0.895 0.724 1.000 0.400 N 1.013 6 residues pruned to eliminate duplicates Z: 25 7.725 1.655 0.247 0.395 0.792 0.458 CB 1.079 21 residues pruned to eliminate duplicates Z: 6 7.059 1.624 0.487 0.810 1.000 1.000 CB 0.998 10 residues pruned to eliminate duplicates Z: 23 20.333 1.739 0.498 0.863 1.000 0.773 CB 1.221 23 residues pruned to eliminate duplicates Z: 23 7.603 1.733 0.401 0.442 0.909 0.591 CB 0.780 23 residues pruned to eliminate duplicates Z: 31 19.247 1.837 0.599 0.722 0.900 0.733 CB 1.088 31 residues pruned to eliminate duplicates Z: 48 21.835 1.866 0.582 0.604 0.894 0.660 CB 1.094 48 residues pruned to eliminate duplicates Z: 35 18.144 1.773 0.667 0.630 0.912 0.559 CB 1.022 35 residues pruned to eliminate duplicates Z: 39 16.964 1.808 0.446 0.647 0.868 0.579 CB 1.057 39 residues pruned to eliminate duplicates Z: 34 18.244 1.826 0.550 0.663 0.909 0.697 CB 1.061 34 residues pruned to eliminate duplicates Z: 33 20.109 1.829 0.625 0.707 0.875 0.719 CB 1.133 33 residues pruned to eliminate duplicates Z: 33 20.995 1.815 0.589 0.713 0.938 0.719 CB 1.132 35 residues pruned to eliminate duplicates Z: 23 18.854 1.757 0.509 0.876 0.909 0.636 CB 1.212 23 residues pruned to eliminate duplicates Z: 25 19.492 1.835 0.605 0.814 0.958 0.792 CB 1.073 25 residues pruned to eliminate duplicates Z: 33 21.557 1.811 0.575 0.661 0.969 0.562 CB 1.188 33 residues pruned to eliminate duplicates Z: 35 18.737 1.792 0.685 0.663 0.882 0.647 CB 1.037 35 residues pruned to eliminate duplicates Z: 18 18.700 1.838 0.646 0.837 0.882 0.765 CB 1.270 18 residues pruned to eliminate duplicates Z: 23 20.027 1.792 0.682 0.756 0.955 0.682 CB 1.182 23 residues pruned to eliminate duplicates Z: 33 22.502 1.824 0.780 0.711 0.938 0.656 CB 1.079 33 residues pruned to eliminate duplicates Z: 26 18.316 1.852 0.772 0.670 0.800 0.600 CB 1.193 26 residues pruned to eliminate duplicates Z: 47 23.757 1.824 0.664 0.612 0.957 0.565 CB 1.085 47 residues pruned to eliminate duplicates Z: 30 18.431 1.739 0.824 0.645 0.862 0.621 CB 1.093 30 residues pruned to eliminate duplicates Z: 36 19.660 1.779 0.682 0.689 0.943 0.714 CB 0.990 36 residues pruned to eliminate duplicates Z: 6 6.559 1.410 0.957 0.666 0.800 0.800 CB 1.139 Z: 14 15.393 1.787 0.413 0.858 1.000 1.000 CB 1.245 14 residues pruned to eliminate duplicates Z: 16 11.261 1.812 0.234 0.614 0.933 0.800 CB 1.251 16 residues pruned to eliminate duplicates Z: 24 15.567 1.776 0.373 0.614 0.957 0.739 CB 1.250 23 residues pruned to eliminate duplicates Z: 12 14.826 1.855 0.334 0.859 1.000 0.818 CA 1.330 12 residues pruned to eliminate duplicates Z: 20 10.869 1.743 0.371 0.471 0.895 0.632 CB 1.201 20 residues pruned to eliminate duplicates Z: 17 12.039 1.802 0.226 0.504 1.000 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 16 13.753 1.807 0.398 0.596 0.933 0.600 CB 1.374 16 residues pruned to eliminate duplicates Z: 17 13.181 1.794 0.300 0.556 1.000 0.812 CB 1.338 17 residues pruned to eliminate duplicates Z: 18 9.280 1.765 0.210 0.457 0.882 0.765 CB 1.248 18 residues pruned to eliminate duplicates Z: 24 14.762 1.714 0.465 0.560 0.913 0.652 CB 1.266 24 residues pruned to eliminate duplicates Z: 11 16.836 1.903 0.496 0.809 1.000 0.800 CB 1.428 11 residues pruned to eliminate duplicates Z: 18 10.771 1.770 0.301 0.600 0.941 0.824 CB 1.096 18 residues pruned to eliminate duplicates Z: 15 14.904 1.868 0.396 0.664 0.929 0.857 CB 1.413 15 residues pruned to eliminate duplicates Z: 8 6.810 1.911 0.493 0.412 0.857 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 7 4.580 1.919 0.486 0.311 0.667 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 5.195 1.932 0.515 0.279 0.833 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 4.581 1.940 0.026 0.395 1.000 0.714 CB 0.972 8 residues pruned to eliminate duplicates Z: 16 17.429 1.857 0.558 0.661 0.933 0.733 CB 1.436 16 residues pruned to eliminate duplicates Z: 19 20.497 1.907 0.494 0.718 1.000 0.667 CB 1.393 19 residues pruned to eliminate duplicates Z: 13 11.621 1.722 0.539 0.599 0.917 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 27 18.480 1.787 0.581 0.583 0.962 0.692 CB 1.232 25 residues pruned to eliminate duplicates Z: 13 16.084 1.870 0.750 0.696 0.917 0.833 CB 1.295 13 residues pruned to eliminate duplicates Z: 24 19.021 1.818 0.646 0.566 0.957 0.478 CB 1.300 26 residues pruned to eliminate duplicates Z: 9 16.335 1.963 0.741 0.827 1.000 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 33 16.847 1.852 0.525 0.503 0.875 0.562 CB 1.202 33 residues pruned to eliminate duplicates Z: 25 22.270 1.824 0.648 0.635 1.000 0.583 CB 1.333 26 residues pruned to eliminate duplicates Z: 12 11.683 1.870 0.650 0.764 0.727 0.364 CB 1.242 12 residues pruned to eliminate duplicates Z: 71 33.437 1.865 0.730 0.632 0.871 0.671 CB 1.256 71 residues pruned to eliminate duplicates Z: 43 21.490 1.764 0.739 0.550 0.905 0.619 CB 1.138 43 residues pruned to eliminate duplicates Z: 25 19.820 1.843 0.647 0.625 0.958 0.708 CB 1.236 25 residues pruned to eliminate duplicates Z: 22 18.156 1.838 0.650 0.650 0.905 0.810 CB 1.256 22 residues pruned to eliminate duplicates Z: 21 21.258 1.875 0.655 0.635 1.000 0.600 CB 1.350 21 residues pruned to eliminate duplicates Z: 24 23.103 1.851 0.690 0.668 0.957 0.696 CB 1.378 24 residues pruned to eliminate duplicates Z: 15 10.209 1.949 0.677 0.452 0.929 0.643 CB 0.944 21 residues pruned to eliminate duplicates Z: 6 4.258 1.674 0.291 0.441 1.000 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 14 14.459 1.988 0.633 0.591 1.000 0.769 CB 1.133 14 residues pruned to eliminate duplicates Z: 13 8.533 1.784 0.081 0.683 1.000 0.750 CB 1.080 13 residues pruned to eliminate duplicates Z: 15 6.852 1.726 0.320 0.588 0.857 0.643 CB 0.862 15 residues pruned to eliminate duplicates Z: 14 9.262 1.723 0.244 0.706 0.846 0.615 CB 1.175 14 residues pruned to eliminate duplicates Z: 13 6.541 1.779 0.072 0.631 0.917 0.583 CB 0.955 13 residues pruned to eliminate duplicates Z: 18 9.679 1.752 0.593 0.491 0.824 0.471 CB 1.031 18 residues pruned to eliminate duplicates Z: 14 8.959 1.844 0.380 0.642 0.923 0.615 CB 0.926 14 residues pruned to eliminate duplicates Z: 20 9.306 1.786 0.309 0.616 0.842 0.474 CB 0.972 20 residues pruned to eliminate duplicates Z: 14 11.244 1.862 0.606 0.720 0.923 0.769 CB 0.926 14 residues pruned to eliminate duplicates Z: 13 11.488 1.869 0.360 0.792 1.000 0.500 CB 1.010 13 residues pruned to eliminate duplicates Z: 16 10.319 1.799 0.449 0.596 0.867 0.533 CB 1.076 16 residues pruned to eliminate duplicates Z: 18 10.771 1.725 0.600 0.592 0.882 0.176 CB 0.982 22 residues pruned to eliminate duplicates Z: 17 11.554 1.766 0.553 0.821 0.938 0.688 CB 0.850 17 residues pruned to eliminate duplicates Z: 16 12.055 1.845 0.415 0.871 1.000 0.667 CB 0.870 16 residues pruned to eliminate duplicates Z: 19 14.060 1.775 0.677 0.719 0.944 0.667 CB 0.967 19 residues pruned to eliminate duplicates Z: 8 6.837 1.563 0.345 0.610 1.000 0.571 CB 1.107 17 residues pruned to eliminate duplicates Z: 6 5.284 1.577 0.407 0.680 0.800 0.400 CB 1.129 6 residues pruned to eliminate duplicates Z: 9 7.306 1.536 0.390 0.465 1.000 0.250 N 1.254 9 residues pruned to eliminate duplicates Z: 10 9.579 1.519 0.840 0.868 1.000 0.889 CB 0.835 10 residues pruned to eliminate duplicates Z: 13 9.575 1.630 0.627 0.658 0.917 0.500 CB 0.982 13 residues pruned to eliminate duplicates Z: 14 7.766 1.565 0.529 0.527 0.923 0.462 CB 0.950 14 residues pruned to eliminate duplicates Z: 13 13.990 1.696 0.668 0.810 0.917 0.750 CB 1.189 13 residues pruned to eliminate duplicates Z: 19 11.907 1.649 0.786 0.686 0.778 0.444 CB 1.033 19 residues pruned to eliminate duplicates Z: 13 13.436 1.709 0.806 0.757 0.917 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 14 13.871 1.715 0.709 0.795 0.923 0.538 CB 1.097 14 residues pruned to eliminate duplicates Z: 14 14.643 1.721 0.678 0.889 0.923 0.846 CB 1.096 14 residues pruned to eliminate duplicates Z: 18 14.218 1.652 0.573 0.854 0.941 0.588 CB 1.041 18 residues pruned to eliminate duplicates Z: 22 20.616 1.645 0.987 0.775 1.000 0.524 CB 1.080 21 residues pruned to eliminate duplicates Z: 19 17.239 1.603 0.941 0.834 0.944 0.556 CB 1.036 19 residues pruned to eliminate duplicates Z: 15 15.666 1.675 0.797 0.816 0.929 0.786 CB 1.138 15 residues pruned to eliminate duplicates Z: 13 17.207 1.747 0.726 0.898 0.917 0.917 CB 1.285 13 residues pruned to eliminate duplicates Z: 21 9.622 1.516 0.771 0.597 0.650 0.450 CB 1.123 21 residues pruned to eliminate duplicates Z: 20 21.124 1.696 0.956 0.869 0.947 0.684 CB 1.126 21 residues pruned to eliminate duplicates 6 0.591 1.332 0.250 0.362 0.200 0.000 O 0.921 ? Z: 19 16.766 1.700 0.576 0.826 0.889 0.722 CB 1.251 19 residues pruned to eliminate duplicates Z: 10 4.996 1.544 0.273 0.295 0.889 0.222 CB 1.199 8 residues pruned to eliminate duplicates Z: 18 21.426 1.745 0.659 0.890 0.941 0.647 CB 1.372 18 residues pruned to eliminate duplicates Z: 14 12.152 1.700 0.502 0.651 0.846 0.462 CA 1.355 14 residues pruned to eliminate duplicates Z: 12 12.829 1.748 0.487 0.665 0.909 0.727 CA 1.405 12 residues pruned to eliminate duplicates Z: 26 18.033 1.656 0.554 0.639 0.920 0.800 CB 1.338 27 residues pruned to eliminate duplicates Z: 17 18.892 1.712 0.466 0.920 1.000 1.000 CB 1.326 17 residues pruned to eliminate duplicates Z: 19 19.114 1.737 0.523 0.803 0.944 0.833 CB 1.384 19 residues pruned to eliminate duplicates Z: 19 20.080 1.715 0.579 0.873 0.944 0.833 CB 1.347 19 residues pruned to eliminate duplicates Z: 22 18.375 1.646 0.742 0.702 0.952 0.524 CB 1.222 23 residues pruned to eliminate duplicates Z: 18 22.543 1.759 0.546 0.939 1.000 0.882 CB 1.397 18 residues pruned to eliminate duplicates Z: 20 17.403 1.708 0.415 0.758 0.947 0.684 CA 1.386 20 residues pruned to eliminate duplicates Z: 18 12.424 1.588 0.448 0.598 0.882 0.765 CB 1.351 18 residues pruned to eliminate duplicates Z: 24 14.857 1.654 0.586 0.668 0.870 0.609 CB 1.163 24 residues pruned to eliminate duplicates Z: 13 11.430 1.583 0.504 0.609 0.917 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 19 19.026 1.742 0.508 0.889 0.944 0.889 CB 1.301 19 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 13 B: 14 C: 21 D: 27 E: 11 F: 23 G: 75 H: 47 I: 21 J: 46 CC for partial structure against native data = 38.28 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.503, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.710, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1383 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 330 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 22.359 1.916 0.576 0.905 1.000 0.938 CB 1.318 B: 20 15.022 1.752 0.328 0.810 1.000 0.579 CB 1.131 20 residues pruned to eliminate duplicates C: 11 11.470 1.843 0.737 0.821 1.000 0.900 CB 0.857 D: 16 16.693 1.853 0.440 0.891 1.000 0.800 CB 1.160 E: 18 17.261 1.794 0.332 0.909 1.000 1.000 CB 1.244 F: 16 21.077 1.875 0.490 0.903 1.000 0.867 CB 1.388 16 residues pruned to eliminate duplicates G: 19 11.845 1.875 0.410 0.453 0.889 0.389 CB 1.246 H: 20 17.055 1.878 0.455 0.789 1.000 0.737 CB 1.110 20 residues pruned to eliminate duplicates I: 31 20.108 1.912 0.504 0.747 0.933 0.633 CB 1.096 J: 9 14.719 1.745 0.677 0.788 1.000 0.625 CA 1.381 9 residues pruned to eliminate duplicates K: 9 8.869 1.810 0.561 0.622 0.750 0.625 CB 1.320 L: 14 12.993 2.019 0.471 0.536 0.923 0.385 CB 1.268 19 residues pruned to eliminate duplicates M: 19 20.643 1.855 0.461 0.827 1.000 0.778 CB 1.354 18 residues pruned to eliminate duplicates N: 13 12.247 1.817 0.334 0.840 0.917 0.917 CB 1.187 O: 10 18.500 2.015 0.740 0.833 1.000 0.556 CB 1.320 10 residues pruned to eliminate duplicates P: 14 13.674 1.959 0.662 0.447 0.923 0.538 CB 1.332 14 residues pruned to eliminate duplicates Q: 16 18.963 1.909 0.422 0.907 1.000 0.800 CB 1.282 16 residues pruned to eliminate duplicates R: 7 4.342 1.815 0.343 0.618 0.833 0.500 CB 0.781 7 residues pruned to eliminate duplicates S: 9 8.683 1.774 0.693 0.402 0.875 0.375 CB 1.296 T: 10 13.448 1.913 0.269 0.905 1.000 0.778 CB 1.314 U: 18 19.980 1.879 0.540 0.922 1.000 0.824 CB 1.178 21 residues pruned to eliminate duplicates V: 20 27.384 1.920 0.684 0.917 1.000 0.842 CB 1.371 W: 17 9.159 1.888 0.277 0.394 0.812 0.438 CB 1.307 13 residues pruned to eliminate duplicates X: 13 14.634 1.720 0.835 0.725 0.833 0.667 CB 1.312 Y: 20 26.451 1.909 0.783 0.907 1.000 0.684 CB 1.267 20 residues pruned to eliminate duplicates Z: 14 19.546 1.718 0.693 0.888 1.000 0.846 CB 1.342 15 residues pruned to eliminate duplicates Z: 6 5.195 1.732 0.831 0.444 1.000 0.400 CB 0.776 Z: 7 3.825 1.722 0.393 0.246 0.667 0.500 CB 1.310 Z: 18 14.597 1.753 0.263 0.874 1.000 0.882 CB 1.164 18 residues pruned to eliminate duplicates Z: 22 16.064 1.665 0.661 0.595 0.857 0.571 CA 1.350 16 residues pruned to eliminate duplicates Z: 17 11.235 1.798 0.224 0.899 1.000 0.750 CB 0.912 13 residues pruned to eliminate duplicates Z: 16 16.020 1.817 0.721 0.575 0.933 0.867 CB 1.319 16 residues pruned to eliminate duplicates Z: 20 26.081 1.918 0.722 0.903 1.000 0.737 CB 1.292 20 residues pruned to eliminate duplicates Z: 18 18.844 1.881 0.358 0.938 1.000 0.882 CB 1.244 18 residues pruned to eliminate duplicates Z: 16 17.767 1.908 0.282 0.889 1.000 0.800 CB 1.350 16 residues pruned to eliminate duplicates Z: 20 5.988 1.590 0.084 0.275 0.842 0.421 N 1.222 Z: 16 17.989 1.861 0.313 0.934 1.000 0.933 CB 1.325 16 residues pruned to eliminate duplicates Z: 18 20.649 1.896 0.752 0.869 0.882 0.765 CB 1.248 17 residues pruned to eliminate duplicates Z: 18 16.247 1.783 0.324 0.898 0.941 0.647 CB 1.268 16 residues pruned to eliminate duplicates Z: 57 29.857 1.855 0.530 0.682 0.929 0.536 CB 1.280 41 residues pruned to eliminate duplicates Z: 12 6.382 1.651 0.382 0.444 0.818 0.727 CB 1.091 Z: 20 14.447 1.852 0.122 0.921 1.000 0.842 CB 1.122 19 residues pruned to eliminate duplicates Z: 12 13.602 1.790 0.520 0.829 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 10 6.076 1.598 0.578 0.528 0.778 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 18 21.198 1.702 0.724 0.924 1.000 0.882 CB 1.231 Z: 9 14.787 1.712 0.829 0.627 1.000 0.625 CB 1.481 11 residues pruned to eliminate duplicates Z: 13 12.406 2.055 0.414 0.517 0.917 0.833 CB 1.323 13 residues pruned to eliminate duplicates Z: 24 20.469 1.856 0.521 0.642 0.957 0.565 CB 1.384 23 residues pruned to eliminate duplicates Z: 20 21.138 1.827 0.682 0.927 1.000 0.789 CB 1.106 20 residues pruned to eliminate duplicates Z: 20 19.740 1.756 0.638 0.854 0.947 0.684 CB 1.227 17 residues pruned to eliminate duplicates Z: 9 9.017 1.575 0.240 0.826 1.000 0.875 CB 1.231 22 residues pruned to eliminate duplicates Z: 15 9.136 1.720 0.486 0.471 0.929 0.500 CB 1.060 15 residues pruned to eliminate duplicates Z: 12 11.481 1.847 0.409 0.756 0.909 0.636 CB 1.165 Z: 23 22.022 1.893 0.570 0.711 0.909 0.727 CB 1.435 35 residues pruned to eliminate duplicates Z: 17 20.769 1.762 0.653 0.845 1.000 0.750 CB 1.325 17 residues pruned to eliminate duplicates Z: 18 21.597 1.729 0.811 0.890 1.000 0.765 CB 1.204 18 residues pruned to eliminate duplicates Z: 14 17.869 1.959 0.748 0.903 0.846 0.846 CB 1.220 Z: 12 16.800 1.818 0.489 0.855 1.000 0.909 CA 1.381 10 residues pruned to eliminate duplicates Z: 18 18.173 1.721 0.434 0.922 1.000 0.882 CB 1.256 18 residues pruned to eliminate duplicates Z: 16 21.675 1.929 0.554 0.898 1.000 0.800 CB 1.335 26 residues pruned to eliminate duplicates Z: 26 15.275 1.861 0.570 0.566 0.840 0.560 CB 1.168 11 residues pruned to eliminate duplicates Z: 24 13.805 1.877 0.585 0.517 0.913 0.652 CB 1.042 24 residues pruned to eliminate duplicates Z: 18 20.840 1.786 0.724 0.918 1.000 0.824 CB 1.158 18 residues pruned to eliminate duplicates Z: 20 19.681 1.847 0.556 0.935 1.000 0.895 CB 1.095 20 residues pruned to eliminate duplicates Z: 9 5.931 1.833 0.380 0.247 0.875 0.500 N 1.267 Z: 19 26.965 1.982 0.809 0.892 0.944 0.667 CB 1.349 19 residues pruned to eliminate duplicates Z: 19 18.713 1.602 0.729 0.883 0.944 0.667 N 1.219 19 residues pruned to eliminate duplicates Z: 12 16.208 1.784 0.488 0.914 1.000 0.727 CB 1.301 11 residues pruned to eliminate duplicates Z: 16 20.891 1.931 0.548 0.850 1.000 0.800 CB 1.337 14 residues pruned to eliminate duplicates Z: 6 3.412 1.619 0.191 0.291 0.800 0.400 CB 1.250 Z: 21 21.130 1.975 0.320 0.797 0.950 0.850 CB 1.471 21 residues pruned to eliminate duplicates Z: 20 30.431 1.913 0.873 0.925 1.000 0.842 CB 1.367 20 residues pruned to eliminate duplicates Z: 20 17.961 1.817 0.560 0.805 0.842 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 11 13.836 1.914 0.184 0.930 1.000 0.900 CB 1.349 11 residues pruned to eliminate duplicates Z: 13 12.352 1.918 0.313 0.833 0.833 0.833 CB 1.275 13 residues pruned to eliminate duplicates Z: 18 18.167 1.885 0.448 0.924 1.000 0.941 CB 1.134 18 residues pruned to eliminate duplicates Z: 14 10.560 1.927 0.285 0.477 0.923 0.769 CB 1.312 14 residues pruned to eliminate duplicates Z: 19 20.344 1.637 0.942 0.865 0.944 0.667 N 1.170 18 residues pruned to eliminate duplicates Z: 18 17.111 1.847 0.379 0.914 1.000 0.765 CB 1.152 18 residues pruned to eliminate duplicates Z: 7 8.821 2.025 0.058 0.877 1.000 0.833 CB 1.221 7 residues pruned to eliminate duplicates Z: 9 8.124 1.696 0.453 0.904 1.000 0.875 CB 0.830 Z: 16 13.359 1.828 0.263 0.899 1.000 0.933 CB 1.067 17 residues pruned to eliminate duplicates Z: 6 7.715 1.510 0.519 0.744 1.000 0.600 CA 1.209 Z: 6 5.007 1.741 0.803 0.759 1.000 0.400 CB 0.567 Z: 12 15.019 1.790 0.502 0.912 1.000 1.000 CB 1.193 12 residues pruned to eliminate duplicates Z: 16 11.126 1.949 0.292 0.442 0.933 0.667 CB 1.299 18 residues pruned to eliminate duplicates Z: 17 21.149 1.773 0.814 0.905 1.000 0.875 CB 1.170 17 residues pruned to eliminate duplicates Z: 6 2.600 1.585 0.347 0.840 1.000 0.800 CB 0.407 7 1.485 1.572 0.802 0.879 1.000 0.833 CB 0.155 ? Z: 19 20.637 1.680 0.836 0.923 0.944 0.833 CB 1.173 19 residues pruned to eliminate duplicates Z: 14 8.118 1.653 0.074 0.860 0.846 0.615 CB 1.102 14 residues pruned to eliminate duplicates Z: 19 22.564 1.936 0.509 0.873 1.000 0.722 CB 1.326 19 residues pruned to eliminate duplicates Z: 10 14.479 1.932 0.712 0.808 1.000 0.778 CB 1.115 10 residues pruned to eliminate duplicates Z: 17 7.935 1.813 0.401 0.389 0.750 0.500 CB 1.171 17 residues pruned to eliminate duplicates Z: 19 19.293 1.959 0.411 0.859 0.889 0.833 CB 1.361 19 residues pruned to eliminate duplicates Z: 18 9.113 1.617 0.352 0.545 0.824 0.647 CB 1.174 20 residues pruned to eliminate duplicates Z: 19 28.310 1.949 0.778 0.883 1.000 0.944 CB 1.393 19 residues pruned to eliminate duplicates Z: 17 25.630 1.948 0.733 0.912 1.000 0.875 CB 1.344 17 residues pruned to eliminate duplicates Z: 17 19.443 1.909 0.334 0.917 0.938 0.938 CB 1.436 17 residues pruned to eliminate duplicates Z: 23 14.817 1.947 0.413 0.487 0.955 0.545 CB 1.218 23 residues pruned to eliminate duplicates Z: 19 22.103 1.805 0.494 0.898 0.944 0.778 CB 1.464 19 residues pruned to eliminate duplicates Z: 7 6.542 1.876 0.464 0.444 1.000 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 6.384 1.810 0.575 0.474 0.800 0.600 N 1.285 7 residues pruned to eliminate duplicates Z: 6 4.716 1.566 0.183 0.825 1.000 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 18 19.087 1.912 0.376 0.938 1.000 0.941 CB 1.223 19 residues pruned to eliminate duplicates Z: 12 10.354 1.579 0.922 0.525 0.909 0.636 CB 1.104 12 residues pruned to eliminate duplicates Z: 7 3.893 1.601 0.762 0.785 0.833 0.833 CB 0.526 Z: 14 20.395 1.779 0.640 0.862 1.000 0.846 CB 1.424 14 residues pruned to eliminate duplicates Z: 26 17.446 1.910 0.436 0.642 0.920 0.680 CB 1.211 26 residues pruned to eliminate duplicates Z: 20 24.613 1.884 0.659 0.894 1.000 0.895 CB 1.296 20 residues pruned to eliminate duplicates Z: 8 3.439 1.699 0.140 0.853 1.000 1.000 CB 0.496 Z: 22 16.940 1.853 0.665 0.584 0.952 0.619 CB 1.160 21 residues pruned to eliminate duplicates Z: 13 10.120 1.619 0.359 0.828 0.833 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 16 17.891 1.881 0.791 0.905 0.933 0.867 CB 1.045 16 residues pruned to eliminate duplicates Z: 6 4.780 1.405 0.136 0.775 0.800 0.600 CB 1.313 Z: 14 14.339 1.850 0.319 0.871 0.923 0.846 CB 1.288 14 residues pruned to eliminate duplicates Z: 10 15.090 1.890 0.578 0.879 1.000 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 9.717 1.639 0.375 0.823 1.000 0.778 CB 1.087 10 residues pruned to eliminate duplicates Z: 19 20.421 1.687 0.807 0.883 1.000 0.833 CB 1.141 19 residues pruned to eliminate duplicates Z: 8 7.331 1.920 0.219 0.823 1.000 0.857 CB 0.895 8 residues pruned to eliminate duplicates Z: 26 19.046 1.871 0.676 0.623 0.920 0.720 CB 1.176 27 residues pruned to eliminate duplicates Z: 19 25.917 1.963 0.591 0.883 1.000 0.778 CB 1.414 19 residues pruned to eliminate duplicates Z: 19 18.651 1.792 0.438 0.930 1.000 0.833 CB 1.193 19 residues pruned to eliminate duplicates Z: 11 9.631 1.658 0.195 0.900 1.000 0.800 CB 1.098 9 residues pruned to eliminate duplicates Z: 25 18.442 1.824 0.508 0.689 0.917 0.667 CB 1.256 25 residues pruned to eliminate duplicates 6 1.689 1.609 0.586 0.867 1.000 1.000 CB 0.216 ? Z: 14 10.364 1.914 0.514 0.506 0.923 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 18 19.782 1.755 0.468 0.937 1.000 1.000 CB 1.296 18 residues pruned to eliminate duplicates Z: 17 10.037 1.904 0.466 0.434 0.812 0.625 CB 1.184 17 residues pruned to eliminate duplicates Z: 12 13.017 1.736 0.382 0.880 1.000 0.909 CB 1.185 12 residues pruned to eliminate duplicates Z: 12 11.238 1.906 0.133 0.642 1.000 0.727 CA 1.374 12 residues pruned to eliminate duplicates Z: 14 15.049 1.770 0.322 0.795 1.000 0.692 CB 1.377 14 residues pruned to eliminate duplicates Z: 14 6.178 1.599 0.579 0.858 1.000 0.846 CB 0.500 Z: 26 20.200 1.839 0.665 0.576 0.920 0.680 CB 1.333 23 residues pruned to eliminate duplicates Z: 7 3.446 1.662 0.637 0.864 1.000 1.000 CB 0.379 7 residues pruned to eliminate duplicates Z: 11 4.311 1.620 0.160 0.895 1.000 0.900 CB 0.520 Z: 12 13.329 1.760 0.332 0.861 1.000 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 8 3.712 1.667 0.472 0.791 1.000 0.857 CB 0.443 8 residues pruned to eliminate duplicates Z: 16 10.222 1.986 0.495 0.383 0.867 0.467 CB 1.162 16 residues pruned to eliminate duplicates Z: 11 6.909 1.610 0.513 0.871 0.900 0.800 CB 0.727 11 residues pruned to eliminate duplicates Z: 8 5.764 1.730 0.480 0.463 0.857 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 7.807 1.823 0.342 0.892 1.000 1.000 CB 0.764 10 residues pruned to eliminate duplicates Z: 26 17.750 1.896 0.597 0.573 0.920 0.560 CB 1.188 26 residues pruned to eliminate duplicates Z: 18 17.761 1.872 0.451 0.834 0.941 0.647 CB 1.263 18 residues pruned to eliminate duplicates Z: 18 21.015 1.790 0.488 0.922 1.000 0.941 CB 1.346 18 residues pruned to eliminate duplicates Z: 17 21.133 1.841 0.674 0.879 0.938 0.812 CB 1.326 17 residues pruned to eliminate duplicates Z: 20 17.883 1.881 0.498 0.761 0.895 0.789 CB 1.290 20 residues pruned to eliminate duplicates Z: 15 13.452 1.732 0.615 0.885 1.000 0.786 CB 0.928 14 residues pruned to eliminate duplicates Z: 9 7.810 1.702 0.273 0.814 0.750 0.500 CB 1.294 9 residues pruned to eliminate duplicates Z: 18 16.268 1.787 0.454 0.868 0.941 0.824 CB 1.180 18 residues pruned to eliminate duplicates Z: 11 13.292 1.743 0.721 0.916 1.000 1.000 CB 0.989 11 residues pruned to eliminate duplicates Z: 9 17.312 1.754 0.947 0.754 1.000 0.750 N 1.429 9 residues pruned to eliminate duplicates Z: 8 4.255 1.651 0.608 0.321 0.714 0.143 CB 1.033 Z: 19 18.905 1.752 0.792 0.916 1.000 0.667 CB 1.003 20 residues pruned to eliminate duplicates Z: 17 20.547 1.878 0.511 0.840 1.000 0.812 CB 1.351 17 residues pruned to eliminate duplicates Z: 6 2.264 1.619 0.010 0.325 0.600 0.400 CB 1.251 5 residues pruned to eliminate duplicates Z: 11 10.030 1.849 0.280 0.857 0.900 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 17 20.475 1.830 0.885 0.640 0.938 0.812 CB 1.389 15 residues pruned to eliminate duplicates Z: 7 4.763 1.619 0.183 0.757 1.000 0.833 CB 0.808 Z: 14 7.310 1.629 0.300 0.403 0.923 0.462 CB 1.148 Z: 15 9.344 1.652 0.532 0.489 0.929 0.429 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 3.015 1.455 0.225 0.712 1.000 0.750 CB 0.493 Z: 33 17.096 1.715 0.657 0.497 0.812 0.562 CB 1.314 33 residues pruned to eliminate duplicates Z: 19 26.220 1.947 0.714 0.934 1.000 0.833 CB 1.292 19 residues pruned to eliminate duplicates Z: 24 16.501 1.880 0.568 0.631 0.870 0.652 CB 1.187 24 residues pruned to eliminate duplicates Z: 17 11.348 1.799 0.503 0.841 0.938 0.812 CB 0.835 17 residues pruned to eliminate duplicates Z: 6 5.064 1.812 0.651 0.834 1.000 1.000 CB 0.567 11 residues pruned to eliminate duplicates Z: 7 4.874 1.494 0.349 0.678 1.000 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 6 3.286 1.610 0.602 0.300 0.600 0.400 CB 1.188 Z: 8 5.665 1.396 0.797 0.553 0.857 0.429 N 0.946 6 residues pruned to eliminate duplicates Z: 9 3.151 1.526 0.128 0.276 0.875 0.375 CB 0.954 Z: 14 9.660 1.845 0.255 0.611 0.846 0.769 CB 1.231 14 residues pruned to eliminate duplicates Z: 16 22.738 1.848 0.720 0.869 1.000 0.667 CB 1.349 16 residues pruned to eliminate duplicates Z: 9 13.675 1.694 0.679 0.847 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 8.166 1.676 0.670 0.636 0.750 0.625 CA 1.211 9 residues pruned to eliminate duplicates Z: 11 12.207 1.773 0.431 0.870 1.000 0.700 CB 1.110 11 residues pruned to eliminate duplicates 7 1.741 1.651 0.438 0.812 0.833 0.667 CB 0.274 ? Z: 8 4.326 1.497 0.892 0.434 1.000 0.571 CB 0.618 Z: 12 3.532 1.590 0.399 0.323 0.727 0.364 N 0.800 Z: 17 21.391 1.876 0.498 0.886 1.000 0.875 CB 1.372 17 residues pruned to eliminate duplicates Z: 12 9.793 1.961 0.225 0.511 0.909 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 17 22.890 1.920 0.815 0.919 1.000 0.750 CB 1.157 17 residues pruned to eliminate duplicates Z: 16 8.806 1.862 0.154 0.437 0.933 0.733 CB 1.210 16 residues pruned to eliminate duplicates Z: 17 20.978 1.783 0.664 0.922 1.000 0.938 CB 1.244 17 residues pruned to eliminate duplicates Z: 11 12.736 1.790 0.533 0.890 0.900 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 18 16.480 1.949 0.559 0.683 0.941 0.706 CB 1.181 18 residues pruned to eliminate duplicates Z: 26 23.904 1.922 0.695 0.715 0.920 0.680 CB 1.312 30 residues pruned to eliminate duplicates Z: 10 3.252 1.709 -0.109 0.363 1.000 0.556 CB 0.825 Z: 16 17.562 1.906 0.403 0.887 1.000 0.933 CB 1.222 16 residues pruned to eliminate duplicates Z: 11 2.590 1.418 0.133 0.330 0.800 0.500 CB 0.768 Z: 9 4.770 1.543 0.666 0.815 0.750 0.750 CB 0.665 9 residues pruned to eliminate duplicates Z: 6 2.877 1.702 0.835 0.522 0.600 0.600 CB 0.672 6 residues pruned to eliminate duplicates Z: 19 21.552 1.802 0.524 0.767 1.000 0.722 CB 1.460 19 residues pruned to eliminate duplicates Z: 7 11.134 1.663 0.529 0.835 1.000 1.000 CA 1.339 6 residues pruned to eliminate duplicates Z: 25 9.160 1.705 0.291 0.430 0.875 0.542 CB 1.045 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.852 1.738 0.848 0.306 0.778 0.556 CB 0.969 17 residues pruned to eliminate duplicates Z: 7 4.287 1.667 0.190 0.404 0.833 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 14 9.785 1.848 0.457 0.360 0.846 0.538 CB 1.386 18 residues pruned to eliminate duplicates Z: 7 4.102 1.256 0.852 0.363 0.833 0.333 N 1.001 7 residues pruned to eliminate duplicates Z: 14 9.929 1.869 0.514 0.304 0.923 0.538 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 5.972 1.824 0.896 0.246 0.800 0.200 N 1.294 6 residues pruned to eliminate duplicates Z: 13 7.012 1.894 0.264 0.240 0.833 0.417 N 1.371 13 residues pruned to eliminate duplicates Z: 13 13.312 1.945 0.674 0.392 0.917 0.583 CB 1.444 13 residues pruned to eliminate duplicates Z: 6 3.004 1.309 0.419 0.497 1.000 0.600 CA 0.726 6 residues pruned to eliminate duplicates Z: 12 5.882 1.634 0.337 0.406 0.909 0.545 CB 0.986 37 residues pruned to eliminate duplicates Z: 8 2.153 1.329 0.532 0.460 1.000 0.857 CA 0.416 6 residues pruned to eliminate duplicates Z: 17 20.324 1.886 0.540 0.868 1.000 0.812 CB 1.279 21 residues pruned to eliminate duplicates Z: 16 14.383 1.916 0.138 0.857 1.000 0.867 CB 1.255 16 residues pruned to eliminate duplicates Z: 22 19.578 1.826 0.438 0.771 0.952 0.762 CB 1.344 22 residues pruned to eliminate duplicates Z: 15 21.644 1.879 0.612 0.916 1.000 0.929 CB 1.348 15 residues pruned to eliminate duplicates Z: 22 23.764 1.873 0.744 0.752 0.905 0.667 CB 1.401 22 residues pruned to eliminate duplicates Z: 15 17.843 1.921 0.385 0.868 1.000 0.857 CB 1.309 15 residues pruned to eliminate duplicates Z: 24 22.195 1.813 0.572 0.752 0.957 0.739 CB 1.355 24 residues pruned to eliminate duplicates Z: 23 21.789 1.833 0.547 0.763 0.955 0.818 CB 1.359 23 residues pruned to eliminate duplicates Z: 19 18.765 1.847 0.512 0.695 0.944 0.667 CB 1.403 19 residues pruned to eliminate duplicates Z: 24 22.959 1.804 0.633 0.722 0.913 0.565 CB 1.456 24 residues pruned to eliminate duplicates Z: 22 21.547 1.875 0.456 0.758 0.952 0.762 CB 1.438 22 residues pruned to eliminate duplicates Z: 18 21.675 1.790 0.656 0.863 1.000 0.765 CB 1.302 18 residues pruned to eliminate duplicates Z: 22 20.285 1.798 0.650 0.737 0.905 0.571 N 1.334 22 residues pruned to eliminate duplicates Z: 15 14.953 1.807 0.653 0.709 0.857 0.786 CB 1.291 15 residues pruned to eliminate duplicates Z: 24 21.007 1.792 0.595 0.741 0.913 0.696 CB 1.352 22 residues pruned to eliminate duplicates Z: 17 19.438 1.817 0.557 0.888 1.000 0.938 CB 1.237 18 residues pruned to eliminate duplicates Z: 16 15.094 1.666 0.509 0.864 1.000 0.733 CB 1.137 16 residues pruned to eliminate duplicates Z: 10 8.502 1.757 0.729 0.603 0.778 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 9 15.203 2.117 0.594 0.781 0.875 0.750 CB 1.421 9 residues pruned to eliminate duplicates Z: 14 10.202 2.030 0.470 0.598 0.923 0.769 CB 0.935 14 residues pruned to eliminate duplicates Z: 26 15.667 1.854 0.504 0.495 0.960 0.560 CB 1.176 26 residues pruned to eliminate duplicates Z: 13 13.346 2.029 0.673 0.651 0.917 0.750 CB 1.076 13 residues pruned to eliminate duplicates Z: 26 20.892 1.903 0.662 0.620 1.000 0.800 CB 1.179 32 residues pruned to eliminate duplicates Z: 11 14.994 2.004 0.689 0.695 0.900 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 14 13.842 2.061 0.569 0.548 1.000 0.692 CB 1.132 14 residues pruned to eliminate duplicates Z: 36 15.598 1.775 0.562 0.507 0.829 0.514 CB 1.139 35 residues pruned to eliminate duplicates Z: 11 7.166 1.557 0.774 0.477 0.800 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 26 17.919 1.913 0.592 0.611 0.840 0.640 CB 1.262 26 residues pruned to eliminate duplicates Z: 26 19.227 1.866 0.638 0.619 0.920 0.720 CB 1.222 27 residues pruned to eliminate duplicates 6 1.840 1.402 0.344 0.637 0.600 0.400 CB 0.640 ? Z: 6 2.599 1.631 0.226 0.573 0.800 0.800 CB 0.677 6 residues pruned to eliminate duplicates Z: 9 4.622 1.526 0.456 0.385 1.000 0.375 CB 0.831 Z: 6 5.434 1.432 0.971 0.640 1.000 0.400 CB 0.755 7 residues pruned to eliminate duplicates Z: 6 3.855 1.334 0.371 0.463 0.800 0.600 N 1.223 5 residues pruned to eliminate duplicates Z: 16 11.872 1.752 0.315 0.697 0.867 0.667 CB 1.282 11 residues pruned to eliminate duplicates Z: 6 9.283 1.695 0.578 0.719 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 6.832 1.602 0.426 0.845 0.800 0.800 N 1.242 6 residues pruned to eliminate duplicates Z: 21 13.484 1.649 0.411 0.557 0.950 0.600 CB 1.291 19 residues pruned to eliminate duplicates Z: 6 11.439 1.744 0.700 0.760 1.000 0.800 CA 1.370 8 residues pruned to eliminate duplicates Z: 6 10.802 1.745 0.657 0.802 1.000 0.800 CA 1.283 6 residues pruned to eliminate duplicates Z: 9 7.327 1.731 0.342 0.636 0.875 0.750 CB 1.121 8 residues pruned to eliminate duplicates Z: 14 14.887 1.783 0.312 0.796 1.000 0.846 CB 1.362 14 residues pruned to eliminate duplicates Z: 21 9.505 1.794 0.093 0.485 0.900 0.650 CB 1.222 21 residues pruned to eliminate duplicates Z: 17 11.206 1.859 0.125 0.539 1.000 0.812 CB 1.289 17 residues pruned to eliminate duplicates Z: 16 11.615 1.837 0.200 0.655 1.000 0.667 CB 1.177 16 residues pruned to eliminate duplicates Z: 32 13.044 1.703 0.422 0.489 0.871 0.677 CB 1.122 29 residues pruned to eliminate duplicates Z: 12 13.847 1.819 0.287 0.849 1.000 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 22 12.404 1.849 0.229 0.534 0.905 0.619 CB 1.274 22 residues pruned to eliminate duplicates Z: 25 12.656 1.760 0.320 0.508 0.875 0.583 CB 1.261 25 residues pruned to eliminate duplicates Z: 17 12.279 1.872 0.186 0.524 1.000 0.688 CB 1.350 17 residues pruned to eliminate duplicates Z: 19 12.656 1.843 0.371 0.454 0.889 0.556 CB 1.393 19 residues pruned to eliminate duplicates Z: 20 10.865 1.790 0.195 0.494 0.947 0.737 CB 1.237 20 residues pruned to eliminate duplicates Z: 13 15.113 1.895 0.357 0.751 1.000 0.833 CB 1.356 13 residues pruned to eliminate duplicates Z: 23 22.663 1.991 0.305 0.781 0.955 0.818 CB 1.521 23 residues pruned to eliminate duplicates Z: 32 21.896 1.914 0.396 0.661 0.903 0.742 CB 1.403 32 residues pruned to eliminate duplicates Z: 31 25.009 1.991 0.442 0.662 0.933 0.733 CB 1.466 31 residues pruned to eliminate duplicates Z: 32 25.209 1.980 0.500 0.650 0.903 0.710 CB 1.468 32 residues pruned to eliminate duplicates Z: 19 22.576 1.961 0.400 0.876 1.000 0.944 CB 1.408 19 residues pruned to eliminate duplicates Z: 32 25.745 1.967 0.444 0.691 0.935 0.774 CB 1.460 32 residues pruned to eliminate duplicates Z: 32 20.238 1.943 0.354 0.610 0.903 0.581 CB 1.378 32 residues pruned to eliminate duplicates Z: 33 26.012 1.930 0.532 0.709 0.906 0.750 CB 1.419 33 residues pruned to eliminate duplicates Z: 33 24.266 1.926 0.471 0.673 0.906 0.750 CB 1.424 33 residues pruned to eliminate duplicates Z: 34 24.812 1.920 0.497 0.665 0.939 0.606 CB 1.373 34 residues pruned to eliminate duplicates Z: 33 26.768 1.971 0.570 0.649 0.969 0.719 CB 1.373 33 residues pruned to eliminate duplicates Z: 32 26.937 1.973 0.572 0.701 0.935 0.677 CB 1.389 32 residues pruned to eliminate duplicates Z: 33 20.684 1.909 0.730 0.561 0.812 0.531 CB 1.284 33 residues pruned to eliminate duplicates Z: 32 24.712 1.938 0.553 0.689 0.935 0.774 CB 1.326 32 residues pruned to eliminate duplicates Z: 39 22.987 1.960 0.537 0.617 0.895 0.553 CB 1.239 39 residues pruned to eliminate duplicates Z: 32 28.216 1.971 0.667 0.681 0.903 0.742 CB 1.446 32 residues pruned to eliminate duplicates Z: 38 26.303 1.937 0.606 0.626 0.892 0.568 CB 1.384 38 residues pruned to eliminate duplicates Z: 31 26.439 1.960 0.695 0.623 0.933 0.567 CB 1.387 31 residues pruned to eliminate duplicates Z: 31 26.289 1.997 0.519 0.658 0.933 0.733 CB 1.464 31 residues pruned to eliminate duplicates Z: 33 26.039 1.984 0.613 0.658 0.906 0.625 CB 1.371 33 residues pruned to eliminate duplicates Z: 33 23.548 1.965 0.576 0.664 0.875 0.688 CB 1.320 33 residues pruned to eliminate duplicates Z: 54 26.732 1.882 0.463 0.663 0.887 0.698 CB 1.292 54 residues pruned to eliminate duplicates Z: 32 24.761 1.975 0.619 0.650 0.903 0.710 CB 1.339 32 residues pruned to eliminate duplicates Z: 32 24.853 1.982 0.605 0.599 0.903 0.613 CB 1.414 32 residues pruned to eliminate duplicates Z: 51 29.803 1.894 0.535 0.668 0.920 0.660 CB 1.349 49 residues pruned to eliminate duplicates Z: 6 3.344 1.467 0.368 0.303 1.000 0.800 CA 0.928 6 residues pruned to eliminate duplicates Z: 38 27.108 1.963 0.598 0.622 0.919 0.622 CB 1.378 38 residues pruned to eliminate duplicates Z: 35 22.697 1.940 0.426 0.660 0.941 0.618 CB 1.289 35 residues pruned to eliminate duplicates Z: 32 26.746 1.955 0.698 0.684 0.935 0.548 CB 1.307 32 residues pruned to eliminate duplicates Z: 39 19.259 1.841 0.572 0.593 0.842 0.553 CB 1.172 39 residues pruned to eliminate duplicates Z: 57 30.358 1.919 0.482 0.667 0.946 0.679 CB 1.292 57 residues pruned to eliminate duplicates Z: 44 24.248 1.835 0.671 0.606 0.930 0.628 CB 1.172 44 residues pruned to eliminate duplicates Z: 40 25.806 1.915 0.539 0.662 0.897 0.667 CB 1.345 40 residues pruned to eliminate duplicates Z: 40 22.240 1.914 0.495 0.638 0.846 0.641 CB 1.293 40 residues pruned to eliminate duplicates Z: 27 21.701 1.831 0.491 0.671 0.923 0.615 CB 1.441 27 residues pruned to eliminate duplicates Z: 72 33.808 1.878 0.532 0.645 0.887 0.676 CB 1.373 74 residues pruned to eliminate duplicates Z: 17 17.009 1.890 0.311 0.807 1.000 0.875 CB 1.314 17 residues pruned to eliminate duplicates Z: 47 32.151 1.949 0.545 0.710 0.957 0.652 CB 1.360 47 residues pruned to eliminate duplicates Z: 73 37.700 1.906 0.493 0.676 0.972 0.694 CB 1.366 76 residues pruned to eliminate duplicates Z: 18 18.089 1.892 0.519 0.783 0.941 0.765 CB 1.264 18 residues pruned to eliminate duplicates Z: 50 27.847 1.879 0.488 0.689 0.898 0.673 CB 1.333 50 residues pruned to eliminate duplicates Z: 17 19.329 1.933 0.529 0.743 0.938 0.750 CB 1.403 17 residues pruned to eliminate duplicates Z: 52 28.752 1.929 0.539 0.692 0.882 0.706 CB 1.290 52 residues pruned to eliminate duplicates Z: 70 37.526 1.902 0.580 0.712 0.957 0.812 CB 1.296 70 residues pruned to eliminate duplicates Z: 17 24.387 1.902 0.777 0.846 1.000 0.750 CB 1.340 17 residues pruned to eliminate duplicates Z: 77 34.714 1.875 0.506 0.659 0.947 0.671 CB 1.285 77 residues pruned to eliminate duplicates Z: 23 17.210 1.886 0.430 0.656 0.955 0.545 CB 1.233 23 residues pruned to eliminate duplicates Z: 46 21.706 1.832 0.480 0.574 0.889 0.644 CB 1.250 46 residues pruned to eliminate duplicates Z: 64 29.199 1.894 0.469 0.657 0.921 0.651 CB 1.241 64 residues pruned to eliminate duplicates Z: 73 35.458 1.909 0.533 0.686 0.944 0.764 CB 1.275 73 residues pruned to eliminate duplicates Z: 57 32.846 1.921 0.692 0.659 0.911 0.714 CB 1.279 57 residues pruned to eliminate duplicates Z: 52 26.535 1.872 0.457 0.651 0.961 0.725 CB 1.232 52 residues pruned to eliminate duplicates Z: 26 18.063 1.813 0.606 0.639 0.880 0.720 CB 1.238 26 residues pruned to eliminate duplicates Z: 16 14.517 1.878 0.425 0.606 1.000 0.800 CB 1.266 16 residues pruned to eliminate duplicates Z: 27 15.382 1.802 0.513 0.578 0.846 0.538 CB 1.213 27 residues pruned to eliminate duplicates Z: 24 22.898 1.879 0.560 0.674 1.000 0.609 CB 1.388 24 residues pruned to eliminate duplicates Z: 25 20.762 1.837 0.618 0.669 0.917 0.625 CB 1.331 25 residues pruned to eliminate duplicates Z: 25 22.618 1.832 0.740 0.634 0.958 0.708 CB 1.333 25 residues pruned to eliminate duplicates Z: 24 21.038 1.886 0.610 0.644 0.913 0.739 CB 1.384 24 residues pruned to eliminate duplicates Z: 24 22.778 1.888 0.610 0.642 1.000 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 38 27.468 1.903 0.560 0.775 1.000 0.703 CB 1.193 38 residues pruned to eliminate duplicates Z: 75 35.942 1.873 0.625 0.673 0.919 0.662 CB 1.273 75 residues pruned to eliminate duplicates Z: 20 23.184 1.907 0.748 0.701 0.947 0.684 CB 1.402 20 residues pruned to eliminate duplicates Z: 74 30.957 1.846 0.495 0.675 0.890 0.685 CB 1.255 74 residues pruned to eliminate duplicates Z: 19 22.468 1.878 0.666 0.743 1.000 0.778 CB 1.362 19 residues pruned to eliminate duplicates Z: 25 23.499 1.838 0.598 0.654 1.000 0.750 CB 1.415 25 residues pruned to eliminate duplicates Z: 26 21.910 1.797 0.740 0.617 0.960 0.720 CB 1.307 26 residues pruned to eliminate duplicates Z: 23 22.682 1.887 0.669 0.667 0.955 0.727 CB 1.378 23 residues pruned to eliminate duplicates Z: 24 24.401 1.893 0.698 0.691 1.000 0.696 CB 1.328 24 residues pruned to eliminate duplicates Z: 24 22.761 1.851 0.678 0.680 1.000 0.696 CB 1.295 24 residues pruned to eliminate duplicates Z: 23 23.634 1.858 0.785 0.683 0.955 0.636 CB 1.346 23 residues pruned to eliminate duplicates Z: 23 23.868 1.895 0.765 0.703 0.909 0.682 CB 1.392 23 residues pruned to eliminate duplicates Z: 15 14.025 2.005 0.499 0.514 0.929 0.643 CB 1.324 15 residues pruned to eliminate duplicates Z: 14 13.342 2.052 0.469 0.494 0.846 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 13 12.174 2.029 0.428 0.459 0.917 0.667 CB 1.380 13 residues pruned to eliminate duplicates Z: 16 14.267 1.986 0.504 0.562 0.933 0.667 CB 1.245 16 residues pruned to eliminate duplicates Z: 14 10.169 1.822 0.223 0.710 0.923 0.692 CB 1.133 10 residues pruned to eliminate duplicates Z: 21 15.563 1.835 0.235 0.908 1.000 0.750 CB 1.091 21 residues pruned to eliminate duplicates Z: 25 9.995 1.853 0.465 0.394 0.875 0.500 CB 0.960 25 residues pruned to eliminate duplicates Z: 31 14.627 1.888 0.270 0.735 0.933 0.733 CB 0.966 31 residues pruned to eliminate duplicates Z: 13 14.140 1.858 0.481 0.827 1.000 0.917 CB 1.118 13 residues pruned to eliminate duplicates Z: 29 18.508 1.909 0.406 0.698 1.000 0.643 CB 1.088 29 residues pruned to eliminate duplicates Z: 27 20.843 1.926 0.499 0.769 0.962 0.769 CB 1.161 26 residues pruned to eliminate duplicates Z: 18 13.794 1.869 0.264 0.899 0.941 0.882 CB 1.076 18 residues pruned to eliminate duplicates Z: 29 21.757 1.930 0.537 0.775 0.964 0.821 CB 1.127 29 residues pruned to eliminate duplicates Z: 29 20.078 1.915 0.537 0.709 0.929 0.821 CB 1.149 29 residues pruned to eliminate duplicates Z: 28 22.917 1.938 0.605 0.737 0.963 0.704 CB 1.190 34 residues pruned to eliminate duplicates Z: 22 18.525 1.821 0.408 0.939 1.000 0.762 CB 1.096 22 residues pruned to eliminate duplicates Z: 18 19.282 1.913 0.434 0.928 1.000 0.941 CB 1.194 18 residues pruned to eliminate duplicates Z: 29 20.792 1.891 0.632 0.724 0.929 0.643 CB 1.121 29 residues pruned to eliminate duplicates Z: 29 25.301 1.937 0.613 0.789 0.964 0.857 CB 1.231 29 residues pruned to eliminate duplicates Z: 19 19.539 1.868 0.674 0.870 0.944 0.778 CB 1.138 19 residues pruned to eliminate duplicates Z: 28 23.074 1.936 0.747 0.759 0.926 0.704 CB 1.126 28 residues pruned to eliminate duplicates Z: 27 23.352 1.946 0.660 0.775 0.962 0.731 CB 1.157 27 residues pruned to eliminate duplicates Z: 29 22.014 1.943 0.585 0.775 0.929 0.750 CB 1.141 29 residues pruned to eliminate duplicates Z: 28 23.787 1.957 0.743 0.736 0.926 0.704 CB 1.172 28 residues pruned to eliminate duplicates Z: 28 24.823 1.954 0.650 0.763 1.000 0.815 CB 1.172 28 residues pruned to eliminate duplicates Z: 32 21.512 1.843 0.606 0.693 0.935 0.645 CB 1.170 32 residues pruned to eliminate duplicates Z: 28 22.411 1.944 0.638 0.751 0.926 0.815 CB 1.170 28 residues pruned to eliminate duplicates Z: 13 7.090 1.835 0.418 0.385 0.750 0.583 CB 1.185 13 residues pruned to eliminate duplicates Z: 14 9.882 1.847 0.654 0.363 0.846 0.615 CB 1.228 14 residues pruned to eliminate duplicates Z: 23 13.131 1.839 0.370 0.467 0.955 0.591 CB 1.204 23 residues pruned to eliminate duplicates Z: 50 21.177 1.900 0.519 0.615 0.918 0.673 CB 1.024 51 residues pruned to eliminate duplicates Z: 12 12.212 1.612 0.675 0.693 1.000 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 14 12.843 1.651 0.656 0.637 1.000 0.462 CB 1.146 24 residues pruned to eliminate duplicates Z: 7 8.816 1.789 0.845 0.767 0.833 0.167 N 1.032 7 residues pruned to eliminate duplicates Z: 14 9.635 1.640 0.835 0.525 0.769 0.385 CB 1.126 14 residues pruned to eliminate duplicates Z: 14 10.055 1.645 0.738 0.561 0.846 0.308 CB 1.086 14 residues pruned to eliminate duplicates Z: 13 9.100 1.695 0.745 0.620 0.833 0.333 CB 0.952 13 residues pruned to eliminate duplicates Z: 22 15.525 1.666 0.816 0.676 0.857 0.667 CB 1.111 22 residues pruned to eliminate duplicates Z: 21 22.832 1.723 0.734 0.850 1.000 0.750 CB 1.266 21 residues pruned to eliminate duplicates Z: 23 19.107 1.660 0.850 0.738 0.909 0.636 CB 1.178 23 residues pruned to eliminate duplicates Z: 22 23.103 1.733 0.765 0.825 1.000 0.619 CB 1.244 22 residues pruned to eliminate duplicates Z: 21 21.121 1.722 0.735 0.855 0.950 0.700 CB 1.228 21 residues pruned to eliminate duplicates Z: 23 21.984 1.678 0.740 0.775 1.000 0.682 CB 1.259 23 residues pruned to eliminate duplicates Z: 21 21.602 1.713 0.742 0.821 1.000 0.700 CB 1.225 21 residues pruned to eliminate duplicates Z: 22 20.115 1.715 0.575 0.798 1.000 0.524 CB 1.252 22 residues pruned to eliminate duplicates Z: 22 21.903 1.671 0.846 0.829 1.000 0.524 CB 1.166 22 residues pruned to eliminate duplicates Z: 14 16.793 1.766 0.748 0.925 1.000 0.923 CB 1.059 14 residues pruned to eliminate duplicates Z: 22 20.903 1.697 0.777 0.843 1.000 0.619 CB 1.126 22 residues pruned to eliminate duplicates Z: 13 9.412 1.716 0.352 0.655 1.000 0.750 CB 1.014 10 residues pruned to eliminate duplicates Z: 16 12.793 1.768 0.442 0.631 0.933 0.533 CB 1.227 16 residues pruned to eliminate duplicates Z: 15 9.248 1.674 0.533 0.627 0.857 0.643 CB 0.997 14 residues pruned to eliminate duplicates Z: 10 6.872 1.911 0.133 0.876 1.000 0.889 CB 0.769 10 residues pruned to eliminate duplicates Z: 12 10.234 1.862 0.671 0.581 0.818 0.455 CB 1.121 12 residues pruned to eliminate duplicates Z: 18 10.170 1.716 0.519 0.579 0.824 0.471 CB 1.065 18 residues pruned to eliminate duplicates Z: 17 13.953 1.738 0.740 0.654 0.938 0.500 CB 1.067 17 residues pruned to eliminate duplicates Z: 16 10.434 1.770 0.670 0.656 0.867 0.467 CB 0.909 16 residues pruned to eliminate duplicates Z: 18 10.709 1.750 0.576 0.679 0.882 0.471 CB 0.906 18 residues pruned to eliminate duplicates Z: 19 12.786 1.798 0.596 0.628 0.889 0.500 CB 1.047 19 residues pruned to eliminate duplicates Z: 22 10.523 1.740 0.540 0.638 0.905 0.476 CB 0.832 22 residues pruned to eliminate duplicates Z: 6 4.072 1.731 0.926 0.733 0.800 0.600 CB 0.554 6 residues pruned to eliminate duplicates Z: 10 3.312 1.503 0.899 0.347 0.667 0.222 CB 0.685 Z: 16 14.496 1.876 0.478 0.869 1.000 0.800 CB 0.986 26 residues pruned to eliminate duplicates Z: 6 6.319 1.339 0.748 0.756 1.000 0.600 CA 0.961 5 residues pruned to eliminate duplicates Z: 23 19.676 1.771 0.495 0.784 0.955 0.818 CB 1.293 23 residues pruned to eliminate duplicates Z: 21 18.968 1.731 0.536 0.812 0.950 0.900 CB 1.280 21 residues pruned to eliminate duplicates Z: 20 19.367 1.799 0.622 0.782 0.895 0.737 CB 1.328 20 residues pruned to eliminate duplicates Z: 19 17.535 1.806 0.564 0.775 0.889 0.778 CB 1.292 19 residues pruned to eliminate duplicates Z: 24 14.640 1.674 0.514 0.673 0.913 0.783 CB 1.125 24 residues pruned to eliminate duplicates Z: 22 18.501 1.729 0.627 0.727 0.952 0.762 CB 1.228 22 residues pruned to eliminate duplicates Z: 20 22.356 1.766 0.661 0.779 1.000 0.842 CB 1.367 20 residues pruned to eliminate duplicates Z: 17 18.831 1.737 0.623 0.756 1.000 0.875 N 1.330 17 residues pruned to eliminate duplicates Z: 24 19.096 1.665 0.624 0.580 1.000 0.696 CB 1.364 24 residues pruned to eliminate duplicates Z: 22 20.943 1.746 0.776 0.691 0.952 0.619 CB 1.299 22 residues pruned to eliminate duplicates Z: 19 23.487 1.817 0.825 0.861 0.944 0.833 CB 1.299 19 residues pruned to eliminate duplicates Z: 27 17.198 1.699 0.711 0.737 0.846 0.769 CB 1.108 27 residues pruned to eliminate duplicates Z: 20 15.551 1.749 0.622 0.634 0.842 0.737 CB 1.316 20 residues pruned to eliminate duplicates Z: 20 21.296 1.768 0.638 0.773 1.000 0.842 CB 1.325 20 residues pruned to eliminate duplicates Z: 9 9.295 1.708 0.522 0.773 1.000 0.375 CB 0.993 9 residues pruned to eliminate duplicates Z: 41 21.666 1.760 0.710 0.715 0.925 0.675 CB 1.013 41 residues pruned to eliminate duplicates Z: 9 5.407 1.498 0.726 0.550 0.750 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 27 16.636 1.654 0.683 0.701 0.885 0.692 CB 1.103 27 residues pruned to eliminate duplicates Z: 23 20.515 1.641 0.817 0.758 1.000 0.818 CB 1.167 23 residues pruned to eliminate duplicates 296 residues left after pruning, divided into chains as follows: A: 13 B: 41 C: 17 D: 20 E: 94 F: 48 G: 22 H: 41 CC for partial structure against native data = 38.25 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.709, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1386 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 16.024 1.806 0.486 0.877 0.941 0.824 CB 1.117 B: 15 18.456 1.915 0.575 0.848 0.929 0.571 CB 1.306 C: 15 13.866 1.602 0.380 0.906 1.000 0.929 CB 1.192 D: 9 3.112 1.723 0.348 0.207 0.500 0.500 O 1.340 E: 11 11.773 1.871 0.107 0.902 0.900 0.900 CB 1.425 F: 9 15.323 2.034 0.328 0.863 1.000 1.000 CB 1.472 G: 47 24.923 1.843 0.669 0.596 0.891 0.674 CB 1.223 13 residues pruned to eliminate duplicates H: 65 27.214 1.864 0.452 0.661 0.844 0.734 CB 1.283 51 residues pruned to eliminate duplicates I: 10 14.338 2.015 0.444 0.832 0.889 0.889 CB 1.387 10 residues pruned to eliminate duplicates J: 9 7.942 1.937 0.120 0.867 1.000 0.875 CB 0.947 K: 17 18.165 1.851 0.370 0.875 1.000 0.750 CB 1.302 17 residues pruned to eliminate duplicates L: 30 19.082 1.858 0.545 0.671 0.931 0.655 CB 1.132 M: 9 14.455 2.070 0.416 0.898 1.000 1.000 CB 1.247 9 residues pruned to eliminate duplicates N: 15 11.156 1.947 0.337 0.525 0.929 0.714 CB 1.204 O: 15 19.364 1.897 0.499 0.846 1.000 0.786 CB 1.351 15 residues pruned to eliminate duplicates P: 10 8.721 1.923 0.201 0.773 1.000 0.667 CB 0.989 9 residues pruned to eliminate duplicates Q: 9 2.422 1.587 0.393 0.288 0.500 0.375 N 0.983 R: 9 9.831 1.810 0.589 0.467 0.875 0.375 CB 1.428 S: 20 17.051 1.890 0.190 0.884 1.000 0.895 CB 1.256 20 residues pruned to eliminate duplicates T: 13 18.737 1.896 0.600 0.878 1.000 0.917 CB 1.293 13 residues pruned to eliminate duplicates U: 14 7.935 1.732 0.495 0.306 0.769 0.231 N 1.372 9 residues pruned to eliminate duplicates V: 20 26.175 1.920 0.853 0.916 1.000 0.895 CB 1.192 26 residues pruned to eliminate duplicates W: 16 18.159 1.798 0.475 0.920 1.000 0.933 CB 1.245 14 residues pruned to eliminate duplicates X: 11 11.436 1.818 0.473 0.834 0.800 0.600 CB 1.265 10 residues pruned to eliminate duplicates Y: 16 18.889 1.975 0.350 0.868 0.933 0.733 CB 1.434 16 residues pruned to eliminate duplicates Z: 13 11.740 1.723 0.438 0.764 0.833 0.750 CA 1.298 13 residues pruned to eliminate duplicates Z: 14 7.252 1.711 0.539 0.390 0.769 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 25 19.387 1.808 0.740 0.839 0.917 0.708 CB 1.024 24 residues pruned to eliminate duplicates Z: 16 20.877 1.947 0.521 0.895 0.933 0.800 CB 1.398 16 residues pruned to eliminate duplicates Z: 26 15.471 1.775 0.386 0.587 0.880 0.640 CB 1.316 20 residues pruned to eliminate duplicates Z: 15 8.765 1.725 0.534 0.350 0.929 0.429 N 1.121 9 residues pruned to eliminate duplicates Z: 14 9.171 1.799 0.594 0.379 0.846 0.462 N 1.193 15 residues pruned to eliminate duplicates Z: 15 10.155 1.891 0.320 0.597 0.857 0.714 CB 1.156 15 residues pruned to eliminate duplicates Z: 11 9.637 1.564 0.545 0.655 0.900 0.700 CB 1.213 Z: 23 19.549 1.740 0.544 0.886 1.000 0.818 CB 1.120 20 residues pruned to eliminate duplicates Z: 16 19.449 1.956 0.328 0.888 1.000 1.000 CB 1.393 16 residues pruned to eliminate duplicates Z: 19 16.050 1.727 0.308 0.922 1.000 0.944 CB 1.177 15 residues pruned to eliminate duplicates Z: 12 13.679 1.692 0.616 0.819 1.000 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 15 14.004 1.886 0.530 0.635 0.857 0.786 CB 1.333 9 residues pruned to eliminate duplicates Z: 12 5.293 1.585 0.487 0.314 0.636 0.545 N 1.307 9 residues pruned to eliminate duplicates Z: 11 8.970 1.826 0.471 0.870 0.900 0.800 CB 0.857 11 residues pruned to eliminate duplicates Z: 19 17.191 1.837 0.333 0.919 1.000 0.722 CB 1.167 19 residues pruned to eliminate duplicates Z: 16 8.630 2.030 0.294 0.442 0.867 0.467 CB 1.039 16 residues pruned to eliminate duplicates Z: 14 14.287 1.832 0.379 0.853 0.923 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 16 16.525 1.935 0.230 0.886 1.000 0.867 CB 1.295 16 residues pruned to eliminate duplicates Z: 17 17.762 1.897 0.441 0.868 0.938 0.688 CB 1.266 17 residues pruned to eliminate duplicates Z: 17 22.637 1.797 0.700 0.880 1.000 0.812 CB 1.342 19 residues pruned to eliminate duplicates Z: 13 13.859 1.732 0.299 0.824 1.000 0.917 CB 1.343 11 residues pruned to eliminate duplicates Z: 16 18.308 1.914 0.579 0.892 0.933 0.733 CB 1.205 17 residues pruned to eliminate duplicates Z: 21 22.017 1.899 0.606 0.802 0.950 0.550 CB 1.304 21 residues pruned to eliminate duplicates Z: 6 11.879 1.813 0.757 0.820 1.000 0.400 CB 1.263 Z: 6 2.820 1.547 0.365 0.313 0.600 0.400 N 1.224 Z: 9 22.724 2.022 0.961 0.883 1.000 0.875 CB 1.465 15 residues pruned to eliminate duplicates Z: 18 16.275 1.668 0.697 0.864 0.941 0.647 CB 1.086 Z: 18 22.642 1.815 0.635 0.902 1.000 0.824 CB 1.320 17 residues pruned to eliminate duplicates Z: 12 12.236 1.852 0.248 0.835 0.818 0.727 CB 1.460 13 residues pruned to eliminate duplicates Z: 11 16.900 1.886 0.625 0.811 1.000 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 15 21.223 1.794 0.743 0.876 1.000 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 18 18.837 1.646 0.802 0.861 0.941 0.529 N 1.203 18 residues pruned to eliminate duplicates Z: 22 17.487 1.935 0.764 0.603 0.810 0.667 CB 1.253 9 residues pruned to eliminate duplicates Z: 20 16.821 1.867 0.288 0.905 1.000 0.789 CB 1.143 20 residues pruned to eliminate duplicates Z: 15 10.950 2.008 0.392 0.526 0.929 0.786 CB 1.099 15 residues pruned to eliminate duplicates Z: 13 12.025 1.717 0.241 0.877 0.917 0.750 N 1.291 13 residues pruned to eliminate duplicates Z: 10 6.444 1.831 0.125 0.878 1.000 0.778 CB 0.757 10 residues pruned to eliminate duplicates Z: 17 25.175 1.772 1.045 0.931 1.000 0.938 CB 1.214 18 residues pruned to eliminate duplicates Z: 7 6.844 1.793 0.501 0.727 1.000 1.000 CB 0.847 7 residues pruned to eliminate duplicates Z: 18 15.960 1.915 0.323 0.851 0.941 0.824 CB 1.201 18 residues pruned to eliminate duplicates Z: 9 12.034 1.774 0.568 0.654 0.875 0.750 N 1.514 10 residues pruned to eliminate duplicates Z: 11 16.105 1.880 0.697 0.795 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 18 20.606 1.844 0.559 0.917 1.000 0.706 CB 1.227 18 residues pruned to eliminate duplicates Z: 23 21.254 1.841 0.644 0.669 0.909 0.773 CB 1.409 23 residues pruned to eliminate duplicates Z: 6 2.419 1.567 0.459 0.656 0.800 0.800 CB 0.512 Z: 14 17.131 1.902 0.727 0.849 1.000 0.769 CB 1.072 14 residues pruned to eliminate duplicates Z: 16 17.444 1.891 0.356 0.868 1.000 0.733 CB 1.284 16 residues pruned to eliminate duplicates Z: 18 16.270 1.797 0.417 0.839 0.941 0.706 CB 1.230 18 residues pruned to eliminate duplicates Z: 17 10.003 1.630 0.385 0.775 0.938 0.625 CB 0.926 17 residues pruned to eliminate duplicates Z: 7 7.081 1.655 0.367 0.673 1.000 0.667 N 1.089 Z: 6 9.421 1.608 0.627 0.849 1.000 0.800 CB 1.194 6 residues pruned to eliminate duplicates Z: 19 22.175 1.634 0.904 0.910 1.000 0.889 N 1.191 19 residues pruned to eliminate duplicates Z: 7 7.440 1.681 0.913 0.783 0.833 0.833 CB 0.883 Z: 17 13.006 1.697 0.464 0.543 1.000 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 16 20.346 1.866 0.678 0.848 0.933 0.733 CB 1.334 16 residues pruned to eliminate duplicates Z: 16 18.171 1.769 0.358 0.897 1.000 0.867 CB 1.398 16 residues pruned to eliminate duplicates Z: 27 18.848 1.810 0.616 0.660 0.885 0.615 CB 1.233 27 residues pruned to eliminate duplicates Z: 28 15.447 1.779 0.620 0.529 0.852 0.593 CB 1.177 28 residues pruned to eliminate duplicates Z: 6 2.938 1.582 0.353 0.453 0.800 0.400 O 0.805 5 residues pruned to eliminate duplicates Z: 20 16.593 1.856 0.345 0.885 1.000 0.632 CB 1.101 20 residues pruned to eliminate duplicates Z: 18 20.063 1.817 0.381 0.933 1.000 0.882 CB 1.354 18 residues pruned to eliminate duplicates Z: 13 11.632 2.025 0.533 0.552 0.917 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 16 15.784 1.748 0.656 0.899 0.933 0.800 CB 1.079 16 residues pruned to eliminate duplicates Z: 6 2.409 1.329 -0.039 0.500 1.000 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 16 18.355 1.837 0.708 0.919 1.000 0.867 CB 1.065 16 residues pruned to eliminate duplicates Z: 10 8.850 1.675 0.591 0.846 0.889 0.667 CB 0.925 Z: 17 16.630 1.821 0.354 0.920 1.000 0.750 CB 1.187 17 residues pruned to eliminate duplicates Z: 20 17.750 1.857 0.320 0.923 1.000 0.842 CB 1.167 22 residues pruned to eliminate duplicates Z: 28 19.329 1.843 0.593 0.766 0.963 0.852 CB 1.039 28 residues pruned to eliminate duplicates Z: 11 5.197 1.529 0.734 0.685 0.800 0.400 CB 0.654 6 residues pruned to eliminate duplicates Z: 10 6.730 1.543 0.704 0.374 0.889 0.667 CB 1.098 8 residues pruned to eliminate duplicates Z: 19 16.000 1.827 0.276 0.909 1.000 0.833 CB 1.149 19 residues pruned to eliminate duplicates Z: 18 20.217 1.807 0.509 0.886 0.941 0.941 CB 1.378 18 residues pruned to eliminate duplicates Z: 9 13.896 1.762 0.764 0.678 1.000 1.000 CA 1.341 9 residues pruned to eliminate duplicates Z: 9 5.344 1.681 0.139 0.879 1.000 1.000 CB 0.716 Z: 46 20.177 1.816 0.501 0.560 0.867 0.600 CB 1.201 39 residues pruned to eliminate duplicates Z: 11 12.556 1.651 0.886 0.665 0.800 0.800 N 1.368 11 residues pruned to eliminate duplicates Z: 7 5.430 1.773 0.160 0.858 0.833 0.833 CB 0.953 7 residues pruned to eliminate duplicates Z: 19 22.523 1.947 0.461 0.896 1.000 0.833 CB 1.337 19 residues pruned to eliminate duplicates Z: 17 13.401 1.799 0.454 0.824 0.938 0.750 CB 1.032 11 residues pruned to eliminate duplicates Z: 16 14.301 1.635 0.794 0.897 0.933 0.400 N 0.966 16 residues pruned to eliminate duplicates Z: 12 11.260 1.845 0.335 0.869 0.818 0.818 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 10.955 1.796 0.666 0.775 0.909 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 10 14.764 1.722 0.694 0.784 1.000 0.889 CA 1.314 9 residues pruned to eliminate duplicates Z: 17 20.443 1.775 0.614 0.936 1.000 0.812 CB 1.242 17 residues pruned to eliminate duplicates Z: 10 8.434 1.536 0.458 0.575 1.000 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 17.048 1.891 0.832 0.789 0.900 0.700 CB 1.342 9 residues pruned to eliminate duplicates Z: 18 22.898 1.793 0.624 0.926 1.000 1.000 CB 1.337 18 residues pruned to eliminate duplicates Z: 9 5.176 1.699 0.111 0.875 1.000 0.875 CB 0.706 9 residues pruned to eliminate duplicates Z: 33 18.106 1.786 0.513 0.675 0.938 0.719 CB 1.075 46 residues pruned to eliminate duplicates Z: 25 18.425 1.877 0.644 0.564 0.958 0.583 CB 1.196 21 residues pruned to eliminate duplicates Z: 12 16.096 1.849 0.479 0.862 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 8 3.080 1.635 0.534 0.492 0.857 0.714 CB 0.546 Z: 12 18.829 1.862 0.660 0.860 1.000 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 6 3.664 1.510 0.858 0.851 0.800 0.800 CB 0.540 Z: 19 17.158 1.646 0.832 0.825 0.944 0.611 CB 1.072 19 residues pruned to eliminate duplicates 6 1.855 1.640 -0.082 0.832 1.000 0.800 CB 0.414 ? Z: 9 17.938 1.972 0.658 0.890 1.000 0.875 CB 1.396 11 residues pruned to eliminate duplicates Z: 12 14.836 1.844 0.347 0.922 1.000 1.000 CB 1.266 12 residues pruned to eliminate duplicates Z: 18 19.782 1.799 0.921 0.886 0.941 0.588 CB 1.065 18 residues pruned to eliminate duplicates Z: 6 2.588 1.175 0.695 0.619 0.800 0.400 CB 0.649 Z: 18 6.114 1.665 0.252 0.489 0.765 0.471 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 4.375 1.556 0.696 0.384 0.833 0.833 CB 0.919 Z: 15 21.436 1.853 0.669 0.832 1.000 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 7 5.542 1.297 0.632 0.669 0.833 0.500 N 1.097 Z: 10 8.235 1.432 0.899 0.839 0.889 0.444 CB 0.848 10 residues pruned to eliminate duplicates Z: 22 23.231 1.803 0.730 0.894 1.000 0.762 CB 1.166 22 residues pruned to eliminate duplicates Z: 16 15.499 1.721 0.581 0.881 1.000 0.800 CB 1.066 16 residues pruned to eliminate duplicates Z: 12 10.108 1.849 0.503 0.430 0.818 0.364 CB 1.442 Z: 19 22.903 1.937 0.605 0.898 1.000 0.778 CB 1.241 19 residues pruned to eliminate duplicates Z: 11 9.465 1.647 0.577 0.894 1.000 1.000 CB 0.827 Z: 8 5.679 1.390 0.385 0.689 1.000 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 19 20.235 1.805 0.591 0.864 0.944 0.778 CB 1.289 19 residues pruned to eliminate duplicates Z: 19 17.562 1.773 0.436 0.904 0.944 0.889 CB 1.226 19 residues pruned to eliminate duplicates Z: 6 2.532 1.332 0.683 0.363 0.600 0.600 CB 0.976 Z: 9 9.648 1.822 0.473 0.743 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 24 15.760 1.837 0.556 0.543 0.870 0.609 CB 1.268 24 residues pruned to eliminate duplicates Z: 7 4.619 1.587 0.418 0.462 0.833 0.667 CB 1.045 Z: 8 4.718 1.650 0.533 0.773 1.000 0.714 CB 0.554 Z: 18 9.856 1.840 0.429 0.399 0.824 0.647 CB 1.228 30 residues pruned to eliminate duplicates Z: 13 11.253 1.600 0.645 0.824 1.000 0.750 CB 0.932 13 residues pruned to eliminate duplicates Z: 6 5.278 1.433 1.005 0.706 0.600 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 16 15.183 1.657 0.418 0.822 1.000 0.667 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 3.198 1.507 0.177 0.424 0.889 0.556 CB 0.732 10 residues pruned to eliminate duplicates Z: 11 7.712 1.963 0.270 0.553 1.000 0.800 CB 0.929 11 residues pruned to eliminate duplicates Z: 11 7.493 1.561 0.653 0.853 1.000 0.700 CB 0.679 11 residues pruned to eliminate duplicates Z: 6 3.155 1.469 0.318 0.361 0.800 0.600 CB 1.059 Z: 11 15.432 1.849 0.504 0.891 1.000 0.800 CA 1.261 11 residues pruned to eliminate duplicates Z: 21 8.876 1.641 0.266 0.467 0.900 0.600 CB 1.097 14 residues pruned to eliminate duplicates Z: 10 8.876 1.456 0.349 0.863 1.000 0.778 CB 1.105 9 residues pruned to eliminate duplicates Z: 10 7.640 1.773 0.557 0.390 0.889 0.444 N 1.165 10 residues pruned to eliminate duplicates Z: 6 6.294 1.746 0.200 0.692 1.000 1.000 CB 1.127 Z: 11 5.758 1.684 0.522 0.842 0.900 0.800 CB 0.588 10 residues pruned to eliminate duplicates Z: 9 4.657 1.478 0.478 0.699 0.875 0.625 CB 0.719 9 residues pruned to eliminate duplicates Z: 7 2.963 1.138 0.573 0.472 0.833 0.500 CB 0.834 Z: 14 14.834 1.725 0.418 0.850 1.000 0.769 CB 1.246 20 residues pruned to eliminate duplicates Z: 12 5.681 1.505 0.506 0.533 0.818 0.545 CB 0.894 12 residues pruned to eliminate duplicates Z: 6 4.477 1.515 0.148 0.518 1.000 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 21 10.619 1.695 0.503 0.588 0.850 0.650 CB 1.008 20 residues pruned to eliminate duplicates Z: 26 16.462 1.833 0.365 0.645 0.960 0.720 CB 1.197 26 residues pruned to eliminate duplicates Z: 6 2.731 1.317 0.113 0.575 1.000 0.800 CA 0.775 6 residues pruned to eliminate duplicates Z: 12 5.125 1.536 0.183 0.452 0.909 0.545 CB 0.982 Z: 6 3.520 1.552 0.416 0.419 0.800 0.800 CB 0.974 Z: 12 3.875 1.596 0.609 0.900 1.000 1.000 CB 0.325 Z: 19 19.440 1.849 0.587 0.939 1.000 0.889 CB 1.085 19 residues pruned to eliminate duplicates Z: 10 11.650 1.752 0.604 0.857 1.000 0.778 CB 1.018 10 residues pruned to eliminate duplicates Z: 7 4.646 1.546 0.604 0.459 0.833 0.667 N 0.958 9 residues pruned to eliminate duplicates Z: 8 6.757 1.370 0.673 0.496 1.000 0.429 N 1.119 Z: 10 8.891 1.796 0.312 0.549 0.889 0.333 N 1.349 Z: 6 3.994 1.587 0.287 0.487 0.800 0.800 CB 1.107 Using tripeptides from previous cycle as seeds Z: 6 4.108 1.512 0.379 0.703 0.800 0.800 CB 0.916 Z: 6 4.041 1.513 0.527 0.461 1.000 0.200 CB 0.814 6 residues pruned to eliminate duplicates Z: 10 3.300 1.533 0.399 0.210 0.778 0.444 CB 0.928 4 residues pruned to eliminate duplicates Z: 9 3.445 1.386 0.360 0.425 0.750 0.500 CB 0.931 9 residues pruned to eliminate duplicates Z: 10 2.942 1.525 0.232 0.214 0.778 0.222 CB 0.940 10 residues pruned to eliminate duplicates Z: 10 6.969 1.652 0.090 0.602 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 8 2.732 1.493 0.519 0.342 0.429 0.286 N 1.261 13 residues pruned to eliminate duplicates Z: 7 7.942 1.619 0.517 0.824 0.833 0.500 O 1.196 7 residues pruned to eliminate duplicates Z: 9 8.755 1.711 0.630 0.634 0.875 0.750 CB 1.119 Z: 12 11.692 1.740 0.459 0.844 0.818 0.818 CB 1.264 21 residues pruned to eliminate duplicates Z: 27 13.866 1.797 0.616 0.486 0.808 0.615 CB 1.176 27 residues pruned to eliminate duplicates Z: 25 16.103 1.845 0.527 0.540 0.917 0.708 CB 1.224 25 residues pruned to eliminate duplicates Z: 10 14.431 2.027 0.671 0.768 0.889 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 14.624 1.913 0.568 0.715 1.000 0.778 N 1.338 10 residues pruned to eliminate duplicates Z: 25 16.266 1.882 0.630 0.503 0.833 0.625 CB 1.296 27 residues pruned to eliminate duplicates Z: 11 15.011 1.918 0.546 0.801 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 33 16.539 1.820 0.450 0.461 0.938 0.500 CB 1.230 30 residues pruned to eliminate duplicates Z: 12 18.124 2.004 0.754 0.665 0.909 0.545 CB 1.468 12 residues pruned to eliminate duplicates Z: 27 17.531 1.865 0.699 0.474 0.885 0.577 CB 1.259 27 residues pruned to eliminate duplicates Z: 26 18.079 1.839 0.778 0.545 0.880 0.600 CB 1.202 26 residues pruned to eliminate duplicates Z: 22 12.911 1.772 0.925 0.510 0.762 0.524 CB 1.073 22 residues pruned to eliminate duplicates Z: 24 23.571 1.929 0.749 0.609 1.000 0.652 CB 1.313 24 residues pruned to eliminate duplicates Z: 24 25.186 1.932 0.863 0.647 0.957 0.652 CB 1.329 24 residues pruned to eliminate duplicates Z: 23 21.522 1.917 0.818 0.595 0.955 0.682 CB 1.259 23 residues pruned to eliminate duplicates Z: 23 18.173 1.791 0.926 0.518 0.955 0.682 N 1.156 23 residues pruned to eliminate duplicates Z: 12 17.557 1.811 0.988 0.654 0.909 0.818 CB 1.402 12 residues pruned to eliminate duplicates Z: 14 15.635 1.824 1.102 0.554 0.846 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 26 18.142 1.861 0.854 0.548 0.880 0.640 CB 1.141 26 residues pruned to eliminate duplicates Z: 16 9.756 1.636 0.525 0.463 0.867 0.467 CB 1.209 16 residues pruned to eliminate duplicates Z: 25 22.715 1.891 0.869 0.653 0.875 0.708 CB 1.301 25 residues pruned to eliminate duplicates Z: 24 18.513 1.893 0.634 0.638 0.870 0.696 CB 1.261 24 residues pruned to eliminate duplicates Z: 26 23.224 1.857 0.724 0.624 1.000 0.560 CB 1.290 26 residues pruned to eliminate duplicates Z: 25 22.528 1.915 0.851 0.609 0.875 0.625 CB 1.337 25 residues pruned to eliminate duplicates Z: 16 6.212 1.580 0.606 0.372 0.867 0.333 CB 0.836 Z: 6 2.502 1.632 0.606 0.442 0.800 0.200 CB 0.567 5 residues pruned to eliminate duplicates Z: 6 4.593 1.435 0.623 0.353 1.000 0.600 N 1.034 6 residues pruned to eliminate duplicates Z: 11 11.504 1.647 0.786 0.574 0.800 0.700 N 1.440 11 residues pruned to eliminate duplicates Z: 9 19.016 1.811 0.875 0.786 1.000 0.875 CA 1.539 9 residues pruned to eliminate duplicates Z: 11 8.799 1.637 0.513 0.637 0.800 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 11 11.358 1.574 0.607 0.753 1.000 0.800 CB 1.133 11 residues pruned to eliminate duplicates Z: 25 14.121 1.573 0.448 0.588 0.958 0.625 CB 1.213 36 residues pruned to eliminate duplicates Z: 7 10.980 1.583 0.965 0.831 1.000 0.500 CA 1.083 7 residues pruned to eliminate duplicates Z: 7 7.450 1.610 0.469 0.796 1.000 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 9 6.145 1.565 0.665 0.413 0.750 0.125 CB 1.218 9 residues pruned to eliminate duplicates Z: 8 6.721 1.608 0.555 0.644 0.857 0.286 N 1.037 7 residues pruned to eliminate duplicates Z: 7 8.436 1.697 0.416 0.637 1.000 0.333 N 1.261 8 residues pruned to eliminate duplicates Z: 7 9.211 1.643 0.569 0.486 1.000 0.500 CB 1.480 6 residues pruned to eliminate duplicates Z: 13 13.765 1.771 0.223 0.847 1.000 0.833 CB 1.362 13 residues pruned to eliminate duplicates Z: 8 12.255 1.826 0.346 0.864 1.000 1.000 CB 1.382 8 residues pruned to eliminate duplicates Z: 11 8.829 1.752 0.136 0.704 0.800 0.600 CA 1.457 11 residues pruned to eliminate duplicates Z: 14 9.140 1.825 0.053 0.606 0.923 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 25 12.252 1.723 0.489 0.497 0.958 0.583 CB 1.021 22 residues pruned to eliminate duplicates Z: 13 15.998 1.770 0.523 0.862 1.000 0.917 CB 1.258 13 residues pruned to eliminate duplicates Z: 16 10.769 1.813 0.368 0.524 0.867 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 15 13.175 1.772 0.404 0.633 0.929 0.714 CB 1.346 15 residues pruned to eliminate duplicates Z: 18 10.774 1.662 0.383 0.630 0.882 0.647 CB 1.140 17 residues pruned to eliminate duplicates Z: 14 13.505 1.719 0.368 0.833 0.923 0.846 CB 1.295 14 residues pruned to eliminate duplicates Z: 21 13.773 1.692 0.495 0.513 0.950 0.700 CB 1.265 21 residues pruned to eliminate duplicates Z: 11 13.197 1.767 0.417 0.911 1.000 1.000 CB 1.181 11 residues pruned to eliminate duplicates Z: 16 14.505 1.864 0.278 0.658 1.000 0.733 CB 1.357 16 residues pruned to eliminate duplicates Z: 18 16.376 1.919 0.413 0.756 0.941 0.647 CA 1.239 18 residues pruned to eliminate duplicates Z: 33 24.257 1.949 0.515 0.664 0.938 0.719 CB 1.331 33 residues pruned to eliminate duplicates Z: 39 21.831 1.950 0.337 0.616 0.921 0.684 CB 1.322 39 residues pruned to eliminate duplicates Z: 34 25.833 1.892 0.582 0.673 0.939 0.576 CB 1.364 40 residues pruned to eliminate duplicates Z: 17 22.740 1.952 0.739 0.899 0.938 0.625 CB 1.277 18 residues pruned to eliminate duplicates Z: 19 21.110 1.849 0.602 0.890 0.944 0.722 CB 1.279 19 residues pruned to eliminate duplicates Z: 32 23.623 1.947 0.495 0.669 0.935 0.645 CB 1.332 32 residues pruned to eliminate duplicates Z: 37 23.069 1.824 0.531 0.644 0.944 0.556 CB 1.274 37 residues pruned to eliminate duplicates Z: 33 21.737 1.938 0.407 0.674 0.969 0.781 CB 1.239 33 residues pruned to eliminate duplicates Z: 53 26.992 1.858 0.497 0.651 0.885 0.692 CB 1.322 46 residues pruned to eliminate duplicates Z: 21 21.181 1.898 0.562 0.870 1.000 0.950 CB 1.166 21 residues pruned to eliminate duplicates Z: 33 21.754 1.949 0.466 0.640 0.875 0.719 CB 1.349 33 residues pruned to eliminate duplicates Z: 22 19.042 1.930 0.371 0.792 0.952 0.810 CB 1.276 22 residues pruned to eliminate duplicates Z: 31 22.268 1.960 0.357 0.686 0.933 0.800 CB 1.381 31 residues pruned to eliminate duplicates Z: 70 28.859 1.869 0.407 0.618 0.913 0.652 CB 1.295 70 residues pruned to eliminate duplicates Z: 40 21.305 1.904 0.371 0.595 0.872 0.641 CB 1.369 40 residues pruned to eliminate duplicates Z: 35 23.838 1.936 0.553 0.618 0.941 0.647 CB 1.293 35 residues pruned to eliminate duplicates Z: 33 23.621 1.947 0.435 0.699 0.906 0.750 CB 1.376 33 residues pruned to eliminate duplicates Z: 34 22.461 1.904 0.531 0.643 0.909 0.636 CB 1.290 34 residues pruned to eliminate duplicates Z: 31 21.740 1.978 0.408 0.646 0.867 0.733 CB 1.435 31 residues pruned to eliminate duplicates Z: 40 19.509 1.881 0.425 0.603 0.846 0.641 CB 1.249 40 residues pruned to eliminate duplicates Z: 44 22.999 1.871 0.546 0.629 0.837 0.674 CB 1.283 44 residues pruned to eliminate duplicates Z: 34 21.667 1.869 0.526 0.591 0.909 0.606 CB 1.333 34 residues pruned to eliminate duplicates Z: 48 28.631 1.933 0.492 0.702 0.915 0.723 CB 1.317 48 residues pruned to eliminate duplicates Z: 50 26.400 1.907 0.475 0.699 0.898 0.673 CB 1.245 50 residues pruned to eliminate duplicates Z: 46 26.945 1.942 0.396 0.722 0.911 0.756 CB 1.330 46 residues pruned to eliminate duplicates Z: 33 23.283 1.960 0.475 0.681 0.906 0.719 CB 1.331 33 residues pruned to eliminate duplicates Z: 43 23.161 1.877 0.457 0.695 0.905 0.667 CB 1.209 43 residues pruned to eliminate duplicates Z: 24 21.199 1.947 0.411 0.735 0.957 0.783 CB 1.362 24 residues pruned to eliminate duplicates Z: 49 26.130 1.894 0.426 0.733 0.938 0.792 CB 1.209 49 residues pruned to eliminate duplicates Z: 18 15.347 1.911 0.274 0.630 1.000 0.588 CB 1.353 18 residues pruned to eliminate duplicates Z: 17 16.596 1.850 0.573 0.619 1.000 0.625 CB 1.274 17 residues pruned to eliminate duplicates Z: 44 24.019 1.759 0.596 0.581 0.907 0.581 CB 1.330 43 residues pruned to eliminate duplicates Z: 16 16.185 1.810 0.298 0.883 0.933 0.800 CB 1.378 16 residues pruned to eliminate duplicates Z: 41 23.619 1.878 0.490 0.666 0.925 0.625 CB 1.238 41 residues pruned to eliminate duplicates Z: 52 26.427 1.820 0.599 0.632 0.961 0.549 CB 1.169 52 residues pruned to eliminate duplicates Z: 15 9.562 1.802 0.518 0.570 0.786 0.500 CB 1.111 15 residues pruned to eliminate duplicates Z: 23 22.506 1.913 0.613 0.662 0.955 0.636 CB 1.402 23 residues pruned to eliminate duplicates Z: 46 28.435 1.920 0.606 0.718 0.889 0.622 CB 1.269 46 residues pruned to eliminate duplicates Z: 48 25.427 1.898 0.601 0.689 0.851 0.660 CB 1.206 48 residues pruned to eliminate duplicates Z: 18 21.361 1.881 0.771 0.683 0.941 0.706 CB 1.397 18 residues pruned to eliminate duplicates Z: 50 31.498 1.877 0.694 0.716 0.939 0.796 CB 1.239 50 residues pruned to eliminate duplicates Z: 27 21.998 1.863 0.677 0.677 0.923 0.692 CB 1.271 27 residues pruned to eliminate duplicates Z: 24 20.917 1.898 0.625 0.698 0.957 0.739 CB 1.234 24 residues pruned to eliminate duplicates Z: 55 26.738 1.846 0.585 0.683 0.889 0.704 CB 1.183 55 residues pruned to eliminate duplicates Z: 27 13.546 1.829 0.409 0.543 0.885 0.538 CB 1.118 27 residues pruned to eliminate duplicates Z: 26 16.481 1.838 0.309 0.567 0.880 0.600 CB 1.460 26 residues pruned to eliminate duplicates Z: 68 33.030 1.874 0.599 0.631 0.940 0.746 CB 1.266 68 residues pruned to eliminate duplicates Z: 26 16.471 1.821 0.473 0.571 0.840 0.520 CB 1.366 26 residues pruned to eliminate duplicates Z: 21 16.165 1.849 0.346 0.620 0.950 0.550 CB 1.365 21 residues pruned to eliminate duplicates Z: 12 11.660 1.931 0.563 0.534 0.909 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 19 18.542 1.833 0.598 0.684 0.944 0.722 CB 1.334 19 residues pruned to eliminate duplicates Z: 43 23.791 1.797 0.515 0.570 0.929 0.690 CB 1.357 43 residues pruned to eliminate duplicates Z: 21 16.003 1.776 0.440 0.631 0.850 0.600 N 1.455 21 residues pruned to eliminate duplicates Z: 22 16.186 1.835 0.470 0.671 0.810 0.619 CB 1.382 22 residues pruned to eliminate duplicates Z: 28 16.678 1.764 0.445 0.536 0.889 0.556 CB 1.367 28 residues pruned to eliminate duplicates Z: 18 14.941 1.832 0.602 0.640 0.765 0.706 N 1.417 18 residues pruned to eliminate duplicates Z: 22 18.524 1.835 0.497 0.692 0.952 0.619 CB 1.296 22 residues pruned to eliminate duplicates Z: 52 24.534 1.844 0.439 0.611 0.882 0.686 CB 1.321 52 residues pruned to eliminate duplicates Z: 24 19.758 1.812 0.534 0.628 0.957 0.696 CB 1.374 23 residues pruned to eliminate duplicates Z: 15 12.611 1.724 0.392 0.841 0.857 0.500 CB 1.221 15 residues pruned to eliminate duplicates Z: 26 16.530 1.779 0.488 0.564 0.840 0.600 N 1.397 26 residues pruned to eliminate duplicates Z: 75 35.257 1.870 0.472 0.684 0.932 0.730 CB 1.348 75 residues pruned to eliminate duplicates Z: 26 18.852 1.805 0.448 0.628 0.960 0.680 CB 1.332 26 residues pruned to eliminate duplicates Z: 27 19.578 1.820 0.442 0.615 0.923 0.692 CB 1.422 26 residues pruned to eliminate duplicates Z: 6 7.198 1.544 0.432 0.630 1.000 0.600 CB 1.289 8 residues pruned to eliminate duplicates Z: 7 5.334 1.494 0.505 0.422 1.000 0.167 CA 1.051 6 residues pruned to eliminate duplicates Z: 6 3.226 1.646 -0.007 0.425 0.800 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 22 20.745 1.898 0.362 0.773 0.952 0.857 CB 1.444 16 residues pruned to eliminate duplicates Z: 16 19.931 1.951 0.392 0.912 1.000 0.867 CB 1.343 16 residues pruned to eliminate duplicates Z: 17 17.779 1.807 0.593 0.835 0.938 0.812 CB 1.234 17 residues pruned to eliminate duplicates Z: 21 18.226 1.885 0.416 0.717 0.950 0.650 CB 1.320 21 residues pruned to eliminate duplicates Z: 22 22.390 1.897 0.570 0.706 0.952 0.619 CB 1.429 22 residues pruned to eliminate duplicates Z: 20 18.916 1.855 0.540 0.664 0.947 0.789 CA 1.377 23 residues pruned to eliminate duplicates Z: 16 17.636 1.956 0.399 0.862 0.933 0.733 CB 1.309 16 residues pruned to eliminate duplicates Z: 49 24.974 1.814 0.459 0.635 0.896 0.625 CB 1.341 49 residues pruned to eliminate duplicates Z: 23 20.277 1.857 0.565 0.724 0.909 0.773 CB 1.336 23 residues pruned to eliminate duplicates Z: 23 21.828 1.854 0.657 0.688 0.955 0.636 N 1.337 23 residues pruned to eliminate duplicates Z: 16 23.795 1.940 0.733 0.907 1.000 0.933 CB 1.299 16 residues pruned to eliminate duplicates Z: 16 22.107 1.946 0.613 0.911 1.000 0.933 CB 1.289 16 residues pruned to eliminate duplicates Z: 24 23.198 1.828 0.724 0.724 0.913 0.652 CB 1.373 24 residues pruned to eliminate duplicates Z: 22 24.148 1.890 0.725 0.771 0.952 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 16 21.199 1.961 0.599 0.892 0.933 0.933 CB 1.343 16 residues pruned to eliminate duplicates Z: 24 17.718 1.753 0.534 0.647 0.913 0.565 CB 1.312 24 residues pruned to eliminate duplicates Z: 12 13.069 2.053 0.574 0.532 1.000 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 15 12.942 2.027 0.512 0.510 0.929 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 14 11.427 1.960 0.400 0.408 0.923 0.462 CB 1.378 Z: 6 3.377 1.633 0.022 0.471 1.000 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 16 7.918 2.002 0.457 0.456 0.867 0.667 CB 0.846 16 residues pruned to eliminate duplicates Z: 13 10.589 2.034 0.482 0.507 0.917 0.667 CB 1.098 13 residues pruned to eliminate duplicates Z: 13 10.425 2.039 0.546 0.515 0.917 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 9.649 1.977 0.382 0.535 1.000 0.583 CB 0.985 14 residues pruned to eliminate duplicates Z: 20 9.351 1.798 0.071 0.849 0.895 0.789 CB 0.923 20 residues pruned to eliminate duplicates Z: 16 8.072 1.725 0.320 0.713 0.867 0.667 CB 0.871 16 residues pruned to eliminate duplicates Z: 18 8.166 1.777 0.150 0.699 0.882 0.706 CB 0.916 12 residues pruned to eliminate duplicates Z: 18 14.009 1.802 0.201 0.898 1.000 0.941 CB 1.123 18 residues pruned to eliminate duplicates Z: 11 9.820 1.765 0.369 0.834 0.900 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 18 12.448 1.792 0.209 0.796 1.000 0.706 CB 1.076 18 residues pruned to eliminate duplicates Z: 26 17.754 1.936 0.371 0.721 0.920 0.840 CB 1.191 26 residues pruned to eliminate duplicates Z: 40 18.155 1.899 0.390 0.641 0.923 0.667 CB 1.046 42 residues pruned to eliminate duplicates Z: 19 15.723 1.815 0.278 0.879 1.000 0.667 CB 1.159 19 residues pruned to eliminate duplicates Z: 30 17.186 1.907 0.351 0.714 0.931 0.655 CB 1.095 30 residues pruned to eliminate duplicates Z: 46 20.909 1.918 0.474 0.609 0.933 0.667 CB 1.065 53 residues pruned to eliminate duplicates Z: 16 18.130 1.883 0.323 0.919 1.000 0.800 CB 1.324 16 residues pruned to eliminate duplicates Z: 30 16.071 1.826 0.399 0.662 0.897 0.724 CB 1.122 30 residues pruned to eliminate duplicates Z: 28 17.239 1.901 0.426 0.699 0.926 0.593 CB 1.102 28 residues pruned to eliminate duplicates Z: 19 17.515 1.877 0.367 0.899 0.944 0.667 CB 1.218 19 residues pruned to eliminate duplicates Z: 29 18.627 1.900 0.468 0.723 0.893 0.786 CB 1.155 29 residues pruned to eliminate duplicates Z: 30 18.534 1.878 0.435 0.738 0.931 0.793 CB 1.108 30 residues pruned to eliminate duplicates Z: 30 18.265 1.867 0.460 0.744 0.966 0.793 CB 1.036 30 residues pruned to eliminate duplicates Z: 17 17.599 1.903 0.455 0.884 0.938 0.812 CB 1.224 17 residues pruned to eliminate duplicates Z: 30 20.004 1.875 0.557 0.714 0.931 0.724 CB 1.126 30 residues pruned to eliminate duplicates Z: 33 17.447 1.892 0.459 0.706 0.875 0.594 CB 1.059 33 residues pruned to eliminate duplicates Z: 29 19.942 1.909 0.489 0.731 0.929 0.679 CB 1.160 29 residues pruned to eliminate duplicates Z: 21 16.499 1.868 0.383 0.896 1.000 0.850 CB 1.023 21 residues pruned to eliminate duplicates Z: 32 20.100 1.894 0.555 0.686 0.935 0.613 CB 1.104 32 residues pruned to eliminate duplicates Z: 6 5.232 1.525 1.024 0.304 0.800 0.400 CA 1.179 6 residues pruned to eliminate duplicates Z: 27 21.228 1.945 0.391 0.768 1.000 0.808 CB 1.213 28 residues pruned to eliminate duplicates Z: 6 3.292 1.223 0.888 0.452 1.000 0.600 C 0.670 3 residues pruned to eliminate duplicates Z: 8 6.496 1.484 0.478 0.582 1.000 0.714 O 1.035 5 residues pruned to eliminate duplicates Z: 10 7.859 1.471 0.649 0.646 1.000 0.444 N 0.942 11 residues pruned to eliminate duplicates Z: 11 7.621 1.676 0.582 0.905 1.000 0.900 CB 0.646 11 residues pruned to eliminate duplicates Z: 12 10.713 1.739 0.563 0.719 1.000 0.545 CB 0.975 11 residues pruned to eliminate duplicates Z: 11 11.496 1.662 0.800 0.858 1.000 0.500 CB 0.895 11 residues pruned to eliminate duplicates Z: 13 11.197 1.697 0.747 0.690 0.917 0.333 CB 0.999 13 residues pruned to eliminate duplicates Z: 10 10.759 1.674 0.654 0.882 1.000 0.444 CB 0.937 10 residues pruned to eliminate duplicates Z: 20 10.235 1.599 0.759 0.581 0.789 0.632 CB 0.978 20 residues pruned to eliminate duplicates Z: 22 16.856 1.661 0.987 0.739 0.857 0.667 CB 1.050 22 residues pruned to eliminate duplicates Z: 20 22.107 1.758 0.735 0.832 1.000 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 20 18.927 1.698 0.745 0.773 1.000 0.368 CB 1.151 20 residues pruned to eliminate duplicates Z: 20 20.165 1.722 0.730 0.770 1.000 0.526 CB 1.223 20 residues pruned to eliminate duplicates Z: 21 19.009 1.666 0.709 0.822 0.950 0.600 CB 1.189 21 residues pruned to eliminate duplicates Z: 19 21.280 1.744 0.768 0.831 1.000 0.556 CB 1.222 19 residues pruned to eliminate duplicates Z: 10 13.069 1.522 0.801 0.811 1.000 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 20 21.123 1.742 0.790 0.852 0.947 0.789 CB 1.214 20 residues pruned to eliminate duplicates Z: 22 21.078 1.645 0.887 0.803 0.952 0.476 CB 1.193 22 residues pruned to eliminate duplicates Z: 19 12.699 1.588 0.523 0.693 0.889 0.667 CB 1.167 19 residues pruned to eliminate duplicates Z: 7 2.053 1.492 0.813 0.103 0.667 0.000 CB 0.771 Z: 12 11.289 1.843 0.439 0.742 1.000 0.818 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 11.311 1.870 0.479 0.633 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 11 8.643 1.781 0.174 0.600 1.000 0.700 CB 1.188 11 residues pruned to eliminate duplicates Z: 22 9.853 1.703 0.678 0.499 0.857 0.571 CB 0.879 22 residues pruned to eliminate duplicates Z: 13 13.514 1.819 0.727 0.600 1.000 0.417 CB 1.129 11 residues pruned to eliminate duplicates Z: 10 11.783 1.968 0.504 0.849 1.000 0.778 CB 0.984 10 residues pruned to eliminate duplicates Z: 15 9.743 1.793 0.481 0.640 0.786 0.786 CB 1.095 15 residues pruned to eliminate duplicates Z: 14 11.299 1.828 0.385 0.635 1.000 0.615 CB 1.090 15 residues pruned to eliminate duplicates Z: 16 11.421 1.860 0.413 0.910 1.000 0.867 CB 0.795 20 residues pruned to eliminate duplicates Z: 10 10.455 1.957 0.361 0.882 1.000 0.889 CB 0.947 10 residues pruned to eliminate duplicates Z: 8 10.351 1.786 0.691 0.775 1.000 0.714 CB 1.016 10 residues pruned to eliminate duplicates Z: 15 15.431 1.748 0.774 0.875 1.000 0.786 CB 0.967 15 residues pruned to eliminate duplicates Z: 20 11.806 1.733 0.652 0.645 0.842 0.526 CB 0.981 20 residues pruned to eliminate duplicates Z: 15 15.809 1.883 0.881 0.828 0.929 0.643 CB 0.967 15 residues pruned to eliminate duplicates Z: 25 10.986 1.659 0.534 0.541 0.875 0.583 CB 0.968 25 residues pruned to eliminate duplicates Z: 15 5.790 1.575 0.515 0.273 0.714 0.357 CB 1.175 15 residues pruned to eliminate duplicates Z: 11 8.653 1.688 0.882 0.546 0.800 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 23 17.579 1.697 0.494 0.807 0.909 0.818 CB 1.244 23 residues pruned to eliminate duplicates Z: 8 8.623 1.784 0.467 0.389 1.000 0.429 CB 1.400 8 residues pruned to eliminate duplicates Z: 12 7.821 1.756 0.492 0.368 0.727 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 18 20.127 1.810 0.512 0.858 1.000 0.882 CB 1.314 18 residues pruned to eliminate duplicates Z: 18 17.205 1.654 0.666 0.854 0.941 0.647 CB 1.188 18 residues pruned to eliminate duplicates Z: 18 20.775 1.748 0.667 0.732 1.000 0.824 CB 1.403 18 residues pruned to eliminate duplicates Z: 19 21.496 1.801 0.563 0.828 1.000 0.944 CB 1.355 19 residues pruned to eliminate duplicates Z: 19 16.985 1.697 0.527 0.743 1.000 0.833 CB 1.243 19 residues pruned to eliminate duplicates Z: 19 19.753 1.703 0.684 0.781 1.000 0.722 CB 1.267 19 residues pruned to eliminate duplicates Z: 32 21.817 1.814 0.668 0.758 0.903 0.806 CB 1.140 39 residues pruned to eliminate duplicates Z: 18 21.671 1.801 0.645 0.902 1.000 0.882 CB 1.265 18 residues pruned to eliminate duplicates Z: 15 20.751 1.747 0.773 0.931 1.000 0.929 CB 1.251 15 residues pruned to eliminate duplicates Z: 17 23.291 1.851 0.615 0.949 1.000 0.938 CB 1.344 17 residues pruned to eliminate duplicates Z: 21 20.583 1.759 0.640 0.755 0.950 0.800 CB 1.338 21 residues pruned to eliminate duplicates Z: 22 20.058 1.766 0.670 0.756 0.905 0.762 CB 1.307 22 residues pruned to eliminate duplicates Z: 21 21.863 1.762 0.667 0.737 0.950 0.900 CB 1.416 21 residues pruned to eliminate duplicates Z: 20 22.401 1.793 0.555 0.795 1.000 0.895 CB 1.423 20 residues pruned to eliminate duplicates Z: 20 24.972 1.761 0.735 0.846 1.000 0.895 CB 1.393 20 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 58 D: 7 E: 12 F: 101 G: 48 H: 20 I: 34 CC for partial structure against native data = 39.08 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.506, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.714, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.778 for dens.mod. cycle 8 TimeTaking 50.8