null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:17:27 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: ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.ins Phases from ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.phi Native data from ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.hkl Listing output to ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.lst Phases output to ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.phs Poly-Ala trace output to ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 22751 Reflections read from file ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.phi 22751 Reflections read from file ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.hkl 22751 Unique data, highest resolution = 2.490 Angstroms Anisotropic scaling: intensities multiplied by 0.000354h^2 -0.000048k^2 -0.000002l^2 +0.000000kl +0.000000hl +0.000000hk 788 Reflections with d > 2.690 and 0 in range 2.690 > d > 2.490 added Density sharpening factor set to 0.01 Fourier grid = 64 x 128 x 133 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.768 = 0.300, Contrast = 0.382, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.413, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.490, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1790 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 537 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 27.369 1.999 0.884 0.910 1.000 0.923 CB 1.430 B: 16 26.941 1.934 1.250 0.850 0.933 0.800 CB 1.268 14 residues pruned to eliminate duplicates C: 16 21.549 1.951 0.719 0.834 0.933 0.800 CB 1.332 16 residues pruned to eliminate duplicates D: 93 45.177 1.851 1.003 0.608 0.913 0.620 CB 1.256 16 residues pruned to eliminate duplicates E: 18 20.688 1.729 0.806 0.832 1.000 0.882 CB 1.206 18 residues pruned to eliminate duplicates F: 10 18.710 1.837 0.856 0.867 1.000 0.778 CA 1.338 10 residues pruned to eliminate duplicates G: 14 18.559 1.783 0.817 0.797 0.923 0.385 CB 1.327 H: 6 5.368 1.601 0.174 0.682 1.000 0.600 CB 1.081 I: 16 23.875 1.814 0.856 0.869 1.000 1.000 CB 1.337 16 residues pruned to eliminate duplicates J: 16 14.452 1.623 0.723 0.860 0.933 0.667 CB 1.051 K: 13 19.995 1.806 0.886 0.814 1.000 0.750 CB 1.290 13 residues pruned to eliminate duplicates L: 15 4.471 1.369 0.848 0.278 0.786 0.286 N 0.772 15 residues pruned to eliminate duplicates M: 7 8.472 1.804 0.447 0.822 0.833 0.500 CB 1.202 7 residues pruned to eliminate duplicates N: 19 7.983 1.593 0.501 0.248 0.889 0.500 CB 1.184 O: 10 18.148 1.804 0.643 0.915 1.000 1.000 CA 1.442 10 residues pruned to eliminate duplicates P: 11 8.653 1.537 0.620 0.427 0.900 0.700 N 1.316 Q: 15 14.581 1.810 0.655 0.463 0.929 0.571 CB 1.454 R: 45 35.028 1.881 0.960 0.673 0.886 0.500 CB 1.378 45 residues pruned to eliminate duplicates S: 8 12.967 1.874 0.900 0.619 0.857 0.571 CB 1.435 T: 8 5.199 1.598 0.878 0.374 0.571 0.429 CB 1.311 5 residues pruned to eliminate duplicates U: 17 10.814 1.614 0.479 0.732 0.938 0.812 CB 0.981 17 residues pruned to eliminate duplicates V: 12 6.047 1.698 0.323 0.225 0.818 0.455 CB 1.369 W: 6 2.654 1.551 0.474 0.614 0.800 0.800 CB 0.582 X: 13 26.595 1.753 1.336 0.882 0.917 0.917 CB 1.480 Y: 16 26.403 1.819 1.073 0.877 0.933 0.600 CB 1.406 16 residues pruned to eliminate duplicates Z: 7 8.214 1.744 0.473 0.585 0.833 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 8 7.854 1.788 0.473 0.551 0.857 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 10 17.090 1.805 0.651 0.874 1.000 0.889 CA 1.391 10 residues pruned to eliminate duplicates Z: 7 14.995 1.664 1.065 0.739 1.000 0.667 CB 1.437 Z: 12 8.030 1.681 0.928 0.418 0.636 0.273 CB 1.279 Z: 15 9.103 1.725 0.329 0.403 0.929 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 16 23.256 1.959 0.715 0.796 0.933 0.800 CB 1.477 16 residues pruned to eliminate duplicates Z: 11 15.938 1.793 0.448 0.851 1.000 0.800 CA 1.437 11 residues pruned to eliminate duplicates Z: 13 13.897 1.565 0.478 0.835 1.000 0.833 CA 1.299 Z: 17 7.767 1.691 0.454 0.353 0.750 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 10 9.628 1.641 0.757 0.603 1.000 0.444 CB 1.009 11 residues pruned to eliminate duplicates Z: 18 21.374 1.671 0.935 0.891 1.000 0.765 CB 1.153 Z: 9 6.311 1.695 0.461 0.446 0.875 0.625 CB 1.089 8 residues pruned to eliminate duplicates Z: 10 13.951 1.688 0.850 0.842 1.000 0.667 CB 1.110 9 residues pruned to eliminate duplicates Z: 12 2.600 1.457 0.557 0.147 0.727 0.273 CB 0.735 Z: 12 12.218 1.729 0.468 0.806 1.000 0.727 CB 1.112 12 residues pruned to eliminate duplicates Z: 13 14.796 1.726 0.550 0.756 0.917 0.833 O 1.386 13 residues pruned to eliminate duplicates Z: 11 9.138 1.843 0.350 0.392 0.900 0.700 CB 1.446 11 residues pruned to eliminate duplicates Z: 18 20.759 1.698 0.829 0.903 1.000 0.882 CB 1.155 18 residues pruned to eliminate duplicates Z: 84 38.379 1.849 0.795 0.620 0.855 0.602 CB 1.325 84 residues pruned to eliminate duplicates Z: 15 15.540 1.666 0.703 0.804 0.929 0.714 CA 1.209 13 residues pruned to eliminate duplicates Z: 14 16.110 1.740 0.535 0.784 0.923 0.692 CA 1.412 15 residues pruned to eliminate duplicates Z: 17 18.959 1.766 0.805 0.868 0.938 0.750 CB 1.159 18 residues pruned to eliminate duplicates Z: 12 20.366 1.782 0.776 0.905 0.909 0.727 O 1.520 13 residues pruned to eliminate duplicates Z: 20 21.618 1.729 0.749 0.878 1.000 0.789 CB 1.190 20 residues pruned to eliminate duplicates Z: 11 4.757 1.680 0.187 0.420 0.700 0.500 CB 1.171 Z: 10 19.632 1.793 0.844 0.856 1.000 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 3.827 1.415 0.399 0.635 0.800 0.600 CB 0.952 Z: 16 12.304 1.655 1.048 0.873 0.933 0.600 CB 0.731 16 residues pruned to eliminate duplicates Z: 17 22.500 1.749 0.852 0.911 1.000 0.875 CB 1.231 17 residues pruned to eliminate duplicates Z: 12 23.851 1.792 0.989 0.886 0.909 0.909 CB 1.601 12 residues pruned to eliminate duplicates Z: 23 17.381 1.740 0.730 0.473 0.909 0.636 N 1.392 23 residues pruned to eliminate duplicates Z: 16 13.024 1.772 0.534 0.771 0.867 0.733 CB 1.123 14 residues pruned to eliminate duplicates Z: 15 10.491 1.670 0.496 0.425 0.929 0.929 CB 1.306 19 residues pruned to eliminate duplicates Z: 13 18.222 1.716 0.718 0.803 0.917 0.833 CB 1.493 12 residues pruned to eliminate duplicates Z: 10 9.526 1.686 0.342 0.849 0.889 0.778 CB 1.170 Z: 25 14.869 1.662 0.614 0.554 0.833 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 9 9.385 1.589 0.636 0.789 0.875 0.750 CB 1.131 9 residues pruned to eliminate duplicates Z: 13 6.830 1.586 0.345 0.723 0.833 0.500 CB 0.906 Z: 16 13.655 1.781 0.747 0.397 0.933 0.600 CB 1.354 17 residues pruned to eliminate duplicates Z: 17 27.745 1.898 1.039 0.814 0.875 0.500 CB 1.558 17 residues pruned to eliminate duplicates Z: 28 17.962 1.883 0.719 0.616 0.704 0.556 CB 1.360 28 residues pruned to eliminate duplicates Z: 8 3.560 1.656 0.520 0.232 0.714 0.286 CB 1.023 Z: 8 5.702 1.483 0.853 0.495 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 20 10.195 1.538 0.512 0.590 0.895 0.684 CB 1.031 10 residues pruned to eliminate duplicates Z: 24 7.279 1.567 0.472 0.288 0.783 0.348 CB 1.067 22 residues pruned to eliminate duplicates Z: 8 8.602 1.670 0.716 0.847 0.857 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 9.015 1.786 0.828 0.473 0.750 0.500 CB 1.337 10 residues pruned to eliminate duplicates Z: 12 14.919 1.947 0.658 0.559 0.818 0.727 N 1.607 12 residues pruned to eliminate duplicates Z: 16 23.237 1.793 1.177 0.883 0.933 0.600 CB 1.191 16 residues pruned to eliminate duplicates Z: 8 10.775 1.775 0.774 0.890 1.000 1.000 CB 0.931 8 residues pruned to eliminate duplicates Z: 42 22.521 1.829 0.723 0.619 0.902 0.634 CB 1.105 42 residues pruned to eliminate duplicates Z: 17 22.930 1.951 1.014 0.824 0.875 0.625 CB 1.259 17 residues pruned to eliminate duplicates Z: 8 5.426 1.601 0.468 0.432 0.857 0.571 CB 1.093 Z: 12 9.530 1.777 0.461 0.426 0.909 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 6 7.624 1.649 0.654 0.618 0.800 0.800 N 1.397 6 residues pruned to eliminate duplicates Z: 8 10.366 1.875 0.416 0.408 1.000 0.571 CA 1.625 8 residues pruned to eliminate duplicates Z: 11 7.720 1.653 0.397 0.324 0.900 0.600 CB 1.425 11 residues pruned to eliminate duplicates Z: 15 25.601 1.963 1.146 0.869 0.857 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 6.206 1.650 0.500 0.312 0.786 0.357 CB 1.051 15 residues pruned to eliminate duplicates Z: 15 17.522 1.613 0.867 0.793 0.929 0.786 N 1.295 15 residues pruned to eliminate duplicates Z: 20 8.686 1.607 0.313 0.391 0.895 0.579 CB 1.184 11 residues pruned to eliminate duplicates Z: 13 23.457 1.736 1.204 0.879 0.917 0.667 CB 1.400 13 residues pruned to eliminate duplicates Z: 12 16.781 1.860 0.535 0.856 0.909 0.909 CB 1.438 12 residues pruned to eliminate duplicates Z: 15 17.436 1.773 0.877 0.772 0.929 0.714 CB 1.185 15 residues pruned to eliminate duplicates Z: 7 5.791 1.739 -0.021 0.635 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 26 14.414 1.655 0.804 0.485 0.800 0.560 CB 1.226 26 residues pruned to eliminate duplicates Z: 7 9.233 1.585 0.605 0.813 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 2.954 1.567 0.328 0.415 0.600 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 13 18.576 1.771 0.791 0.903 0.917 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 14 7.104 1.571 0.473 0.495 0.846 0.462 CB 1.012 Z: 13 5.214 1.537 0.599 0.498 0.833 0.500 CB 0.737 Z: 7 6.536 1.640 0.836 0.447 0.667 0.500 CA 1.404 Z: 10 9.542 1.454 0.710 0.830 1.000 0.667 CB 0.961 10 residues pruned to eliminate duplicates Z: 16 10.739 1.642 0.637 0.584 0.867 0.600 CB 1.098 Z: 16 19.856 1.668 1.164 0.726 0.933 0.533 CB 1.241 16 residues pruned to eliminate duplicates Z: 6 8.482 1.627 0.535 0.814 1.000 0.800 CB 1.156 Z: 16 5.583 1.499 0.645 0.251 0.733 0.400 N 1.061 16 residues pruned to eliminate duplicates Z: 9 7.814 1.655 0.707 0.515 0.875 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 5.763 1.600 0.294 0.549 1.000 0.857 N 1.002 Z: 6 4.989 1.626 0.403 0.827 1.000 1.000 CB 0.737 6 residues pruned to eliminate duplicates Z: 11 7.246 1.591 0.455 0.749 0.900 0.600 CB 0.880 11 residues pruned to eliminate duplicates Z: 15 7.890 1.524 0.802 0.317 0.786 0.429 N 1.197 8 residues pruned to eliminate duplicates Z: 15 8.575 1.457 0.608 0.682 0.857 0.643 CB 0.965 12 residues pruned to eliminate duplicates Z: 11 7.187 1.563 0.479 0.799 0.900 0.700 CB 0.841 11 residues pruned to eliminate duplicates Z: 10 15.447 1.632 1.043 0.863 1.000 0.889 CB 1.133 10 residues pruned to eliminate duplicates Z: 8 5.895 1.622 0.551 0.793 0.857 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 11 7.528 1.633 0.570 0.517 0.800 0.600 N 1.141 11 residues pruned to eliminate duplicates Z: 52 35.258 1.802 1.016 0.628 0.941 0.608 CB 1.280 52 residues pruned to eliminate duplicates Z: 8 6.240 1.659 0.286 0.626 0.857 0.714 CB 1.145 Z: 7 5.103 1.548 0.409 0.525 0.833 0.500 N 1.118 7 residues pruned to eliminate duplicates Z: 6 4.049 1.647 0.158 0.468 0.800 0.600 N 1.225 5 residues pruned to eliminate duplicates Z: 8 7.159 1.634 0.669 0.435 0.857 0.571 CB 1.238 6 residues pruned to eliminate duplicates Z: 12 3.609 1.521 0.483 0.360 0.727 0.545 CB 0.771 Z: 6 2.320 1.458 0.418 0.279 0.600 0.600 O 1.074 Z: 11 9.531 1.694 0.671 0.592 0.800 0.500 N 1.219 10 residues pruned to eliminate duplicates Z: 21 23.403 1.702 0.945 0.845 1.000 0.750 CB 1.175 21 residues pruned to eliminate duplicates Z: 11 12.362 1.688 0.300 0.885 1.000 0.800 O 1.286 13 residues pruned to eliminate duplicates Z: 19 14.648 1.545 0.794 0.833 0.889 0.500 CB 1.050 18 residues pruned to eliminate duplicates Z: 7 2.406 1.423 0.818 0.249 0.667 0.333 N 0.760 Z: 9 9.142 1.573 0.440 0.893 1.000 0.875 CB 1.024 Z: 12 14.665 1.636 0.771 0.777 1.000 0.727 CA 1.195 12 residues pruned to eliminate duplicates Z: 12 17.622 1.684 0.901 0.919 1.000 0.909 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 4.013 1.305 0.718 0.665 0.857 0.286 N 0.677 Z: 19 12.483 1.638 0.587 0.667 0.889 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 10 2.484 1.445 0.532 0.266 0.667 0.333 CB 0.732 Z: 11 6.749 1.674 0.312 0.445 0.900 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 6 2.285 1.461 0.420 0.485 0.600 0.600 CB 0.833 Z: 11 10.175 1.648 0.532 0.725 0.800 0.600 CB 1.300 11 residues pruned to eliminate duplicates Z: 18 18.859 1.679 0.750 0.927 1.000 0.941 CB 1.091 17 residues pruned to eliminate duplicates Z: 14 8.857 1.480 0.325 0.606 1.000 0.615 O 1.132 9 residues pruned to eliminate duplicates Z: 9 4.220 1.557 0.613 0.179 1.000 0.500 CB 0.875 Z: 9 10.803 1.773 0.631 0.857 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 8.272 1.677 0.195 0.770 1.000 0.600 CB 1.454 6 residues pruned to eliminate duplicates Z: 16 12.749 1.446 0.579 0.749 0.933 0.667 N 1.237 Z: 10 5.282 1.581 0.157 0.404 0.889 0.333 O 1.197 Z: 23 13.456 1.800 0.632 0.609 0.955 0.500 CB 0.923 23 residues pruned to eliminate duplicates Z: 12 10.241 1.718 0.714 0.385 0.909 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 15 32.481 1.933 1.143 0.898 1.000 0.929 CA 1.500 15 residues pruned to eliminate duplicates Z: 12 11.892 1.665 0.458 0.908 1.000 0.818 CB 1.049 10 residues pruned to eliminate duplicates Z: 11 18.970 1.854 1.011 0.891 0.900 0.900 CB 1.285 11 residues pruned to eliminate duplicates Z: 12 20.128 1.641 1.034 0.913 1.000 0.636 CB 1.287 16 residues pruned to eliminate duplicates Z: 12 11.233 1.622 0.175 0.895 1.000 0.909 CB 1.274 Z: 10 7.295 1.674 0.366 0.379 1.000 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 18 21.607 1.696 1.100 0.918 1.000 0.588 CB 1.038 18 residues pruned to eliminate duplicates Z: 15 22.560 1.895 0.581 0.903 1.000 0.857 CA 1.435 15 residues pruned to eliminate duplicates Z: 13 17.815 1.654 0.897 0.881 1.000 0.917 CB 1.187 12 residues pruned to eliminate duplicates Z: 13 7.811 1.667 0.737 0.541 0.583 0.250 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 5.803 1.639 0.617 0.438 0.714 0.429 CB 1.235 Z: 9 11.025 1.746 0.695 0.631 0.875 0.625 CB 1.331 11 residues pruned to eliminate duplicates Z: 16 4.943 1.534 0.385 0.338 0.733 0.333 CB 0.977 12 residues pruned to eliminate duplicates Z: 12 21.688 1.736 1.021 0.847 1.000 0.818 CB 1.384 12 residues pruned to eliminate duplicates Z: 26 11.266 1.544 0.532 0.442 0.840 0.480 CB 1.204 26 residues pruned to eliminate duplicates Z: 13 10.096 1.573 0.380 0.786 0.917 0.583 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 3.019 1.480 0.266 0.380 0.625 0.375 CB 1.036 Z: 7 10.035 1.847 0.655 0.451 1.000 0.833 CA 1.410 7 residues pruned to eliminate duplicates Z: 11 10.962 1.877 0.641 0.349 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 9 19.796 1.820 0.861 0.903 1.000 1.000 CA 1.472 9 residues pruned to eliminate duplicates Z: 17 5.574 1.580 0.497 0.258 0.625 0.375 CB 1.243 10 residues pruned to eliminate duplicates Z: 7 3.853 1.406 0.564 0.283 0.833 0.333 CB 1.096 Z: 10 13.093 1.619 0.703 0.843 1.000 0.778 CB 1.178 10 residues pruned to eliminate duplicates Z: 36 33.559 1.867 0.999 0.638 0.943 0.657 CB 1.417 36 residues pruned to eliminate duplicates Z: 11 5.174 1.301 0.649 0.680 0.800 0.500 CB 0.808 Z: 13 8.372 1.596 0.640 0.769 0.917 0.583 CB 0.793 12 residues pruned to eliminate duplicates Z: 10 8.337 1.638 0.843 0.463 0.778 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 12 10.837 1.646 0.529 0.919 1.000 1.000 CB 0.915 12 residues pruned to eliminate duplicates Z: 8 8.693 1.555 0.391 0.868 1.000 1.000 CB 1.110 8 residues pruned to eliminate duplicates Z: 14 10.943 1.526 0.497 0.791 0.923 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 11 16.587 1.748 0.867 0.885 0.900 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 15 15.550 1.702 0.877 0.635 0.786 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 9 8.448 1.683 0.621 0.464 0.875 0.625 N 1.298 Z: 10 9.826 1.648 0.538 0.769 0.889 0.889 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 6.013 1.534 0.461 0.776 0.700 0.600 CB 0.950 11 residues pruned to eliminate duplicates Z: 18 12.768 1.553 0.911 0.875 0.824 0.353 CB 0.922 18 residues pruned to eliminate duplicates Z: 9 4.286 1.190 0.978 0.262 0.875 0.625 N 0.966 Z: 13 4.343 1.440 0.281 0.328 0.833 0.333 CB 0.985 Z: 6 2.292 1.213 0.524 0.483 0.800 0.600 CB 0.705 Z: 8 5.439 1.524 0.569 0.304 0.857 0.571 N 1.247 8 residues pruned to eliminate duplicates Z: 10 12.329 1.628 0.571 0.789 1.000 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 21 24.884 1.716 1.294 0.836 0.800 0.450 CB 1.322 21 residues pruned to eliminate duplicates Z: 14 12.081 1.435 0.957 0.867 0.923 0.615 CB 0.945 14 residues pruned to eliminate duplicates Z: 10 4.018 1.401 0.541 0.329 0.778 0.444 CB 0.962 Z: 16 8.307 1.739 0.593 0.306 0.733 0.600 CB 1.310 16 residues pruned to eliminate duplicates Z: 11 4.942 1.541 0.363 0.476 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 12 17.001 1.723 0.824 0.830 0.818 0.818 CA 1.498 12 residues pruned to eliminate duplicates Z: 32 19.031 1.787 0.771 0.548 0.903 0.581 CB 1.141 33 residues pruned to eliminate duplicates Z: 6 3.446 1.377 -0.071 0.672 1.000 0.400 O 1.028 Z: 10 10.232 1.683 0.524 0.885 0.889 0.889 CB 1.081 10 residues pruned to eliminate duplicates Z: 12 10.009 1.647 0.355 0.857 0.909 0.636 CB 1.097 Z: 6 3.989 1.462 0.356 0.450 0.800 0.600 N 1.184 Z: 12 14.534 1.846 0.761 0.832 1.000 0.727 CB 1.012 12 residues pruned to eliminate duplicates Z: 6 3.592 1.446 0.500 0.300 0.800 0.600 CB 1.157 Z: 13 16.416 1.762 0.859 0.849 0.917 0.833 CB 1.170 13 residues pruned to eliminate duplicates Z: 8 4.635 1.460 0.341 0.480 0.857 0.571 N 1.066 Z: 6 3.728 1.484 0.363 0.426 0.800 0.600 O 1.113 6 residues pruned to eliminate duplicates Z: 9 3.468 1.422 0.357 0.300 0.875 0.500 CB 0.907 Z: 13 17.704 1.863 0.913 0.823 1.000 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 10 11.094 1.711 0.587 0.865 0.889 0.778 CB 1.122 10 residues pruned to eliminate duplicates Z: 21 22.016 1.744 0.851 0.840 1.000 0.550 CB 1.138 21 residues pruned to eliminate duplicates Z: 18 8.210 1.539 0.445 0.316 0.941 0.412 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 7.822 1.735 0.645 0.607 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 12 4.796 1.605 0.424 0.293 0.636 0.455 CB 1.252 Z: 12 17.432 1.719 0.754 0.886 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 8 6.068 1.539 0.567 0.760 1.000 1.000 CB 0.755 Z: 6 6.110 1.512 0.480 0.780 0.800 0.600 O 1.193 6 residues pruned to eliminate duplicates Z: 6 3.960 1.582 0.457 0.536 0.600 0.600 CB 1.236 Z: 16 12.820 1.613 0.806 0.585 0.933 0.600 CB 1.123 16 residues pruned to eliminate duplicates Z: 16 15.875 1.607 0.699 0.760 0.867 0.667 CB 1.375 16 residues pruned to eliminate duplicates Z: 6 2.179 1.304 0.417 0.282 0.800 0.400 CB 0.843 Z: 15 10.675 1.512 0.686 0.804 0.786 0.500 CB 1.092 15 residues pruned to eliminate duplicates 6 1.154 1.561 -0.007 0.321 0.800 0.600 CB 0.507 ? Z: 8 5.547 1.471 0.066 0.654 1.000 0.429 N 1.158 5 residues pruned to eliminate duplicates Z: 17 12.846 1.695 0.613 0.494 0.875 0.625 CB 1.351 17 residues pruned to eliminate duplicates Z: 8 5.398 1.592 0.220 0.335 1.000 0.714 CB 1.257 Z: 11 8.269 1.390 0.543 0.875 1.000 0.600 O 0.886 Z: 10 5.438 1.577 0.260 0.415 0.889 0.667 N 1.122 9 residues pruned to eliminate duplicates Z: 8 4.280 1.383 0.522 0.353 0.714 0.429 N 1.261 Z: 23 10.816 1.643 0.453 0.515 0.864 0.682 CB 1.102 25 residues pruned to eliminate duplicates Z: 16 27.671 1.969 1.303 0.808 0.867 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 6 2.897 1.336 0.457 0.380 0.800 0.600 N 0.945 Z: 7 3.544 1.415 0.482 0.548 0.833 0.667 O 0.790 Z: 12 7.495 1.506 0.585 0.735 0.636 0.455 CB 1.205 12 residues pruned to eliminate duplicates Z: 8 7.071 1.601 0.235 0.866 1.000 1.000 CB 0.989 8 residues pruned to eliminate duplicates Z: 12 3.191 1.608 0.426 0.136 0.545 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 9 4.737 1.527 0.401 0.330 0.875 0.500 CB 1.078 Z: 6 2.500 1.419 0.501 0.335 0.800 0.600 CB 0.786 Z: 8 7.112 1.622 0.775 0.652 0.714 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 2.520 1.280 0.599 0.861 1.000 1.000 N 0.405 Z: 8 4.292 1.321 0.372 0.691 0.857 0.429 CB 0.877 7 residues pruned to eliminate duplicates Z: 21 12.504 1.630 0.620 0.570 0.800 0.550 CB 1.236 21 residues pruned to eliminate duplicates Z: 11 18.683 1.762 0.746 0.873 1.000 0.500 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 9.538 1.613 0.493 0.786 1.000 1.000 CB 1.377 6 residues pruned to eliminate duplicates Z: 12 14.846 1.704 0.642 0.921 1.000 1.000 CB 1.126 12 residues pruned to eliminate duplicates Z: 61 39.745 1.836 0.999 0.635 0.900 0.633 CB 1.368 61 residues pruned to eliminate duplicates Z: 6 5.030 1.541 0.275 0.551 0.800 0.600 CB 1.362 Z: 12 15.818 1.675 1.018 0.899 0.909 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 7 3.995 1.469 0.268 0.702 1.000 0.833 CB 0.728 Z: 7 7.302 1.670 0.443 0.612 0.833 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 7 5.218 1.564 1.030 0.355 0.833 0.500 CB 0.941 Z: 6 2.965 1.789 -0.125 0.207 0.800 0.600 CB 1.498 6 residues pruned to eliminate duplicates Z: 6 2.853 1.171 0.846 0.857 0.800 0.600 N 0.543 Z: 14 15.123 1.526 0.771 0.818 0.923 0.462 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 20.426 1.697 0.989 0.770 0.923 0.615 CB 1.432 23 residues pruned to eliminate duplicates Z: 20 4.603 1.573 0.323 0.293 0.684 0.421 CB 0.935 Z: 9 6.325 1.479 0.765 0.885 1.000 0.625 CB 0.618 9 residues pruned to eliminate duplicates Z: 6 4.517 1.519 0.246 0.720 1.000 0.800 CB 0.875 7 residues pruned to eliminate duplicates Z: 10 10.615 1.792 0.450 0.907 0.889 0.889 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 2.902 1.615 0.275 0.184 0.625 0.375 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 2.145 1.481 -0.179 0.482 0.800 0.600 CB 1.004 Z: 19 16.327 1.619 0.897 0.871 0.944 0.611 CB 0.968 18 residues pruned to eliminate duplicates Z: 8 6.564 1.514 0.678 0.463 0.857 0.429 O 1.183 Z: 6 2.836 1.441 0.076 0.414 0.800 0.400 O 1.119 Z: 11 5.096 1.480 0.219 0.380 0.900 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 22 10.372 1.636 0.531 0.388 0.857 0.333 CB 1.187 35 residues pruned to eliminate duplicates Z: 15 14.535 1.650 1.232 0.843 1.000 0.643 CB 0.785 15 residues pruned to eliminate duplicates Z: 11 6.543 1.476 0.285 0.400 1.000 0.600 CB 1.212 6 0.013 1.336 0.668 0.297 0.600 0.400 CB 0.005 ? Z: 6 5.469 1.527 0.284 0.616 0.800 0.600 C 1.397 Z: 12 11.080 1.611 0.386 0.904 1.000 0.909 CB 1.066 12 residues pruned to eliminate duplicates 7 1.917 1.468 -0.119 0.708 1.000 0.667 CB 0.501 ? Z: 11 5.180 1.520 0.311 0.492 0.800 0.700 CB 1.035 11 residues pruned to eliminate duplicates Z: 8 7.465 1.599 0.593 0.898 1.000 1.000 CB 0.792 8 residues pruned to eliminate duplicates Z: 15 5.780 1.518 0.347 0.411 0.857 0.500 CB 0.968 Z: 18 5.008 1.553 0.482 0.233 0.706 0.235 CB 1.020 19 residues pruned to eliminate duplicates Z: 11 7.276 1.582 0.329 0.814 0.900 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 15 9.128 1.761 0.479 0.319 0.929 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 22 10.331 1.510 0.641 0.600 0.810 0.381 CB 1.022 22 residues pruned to eliminate duplicates Z: 21 24.987 1.755 0.933 0.837 0.950 0.650 CB 1.297 21 residues pruned to eliminate duplicates Z: 19 19.598 1.709 0.862 0.852 0.944 0.722 CB 1.137 19 residues pruned to eliminate duplicates Z: 35 18.512 1.750 0.648 0.621 0.912 0.559 CB 1.076 28 residues pruned to eliminate duplicates Z: 11 6.507 1.566 0.566 0.231 0.900 0.400 CB 1.276 Z: 13 4.766 1.536 0.638 0.240 0.667 0.250 CB 1.108 13 residues pruned to eliminate duplicates Z: 32 10.520 1.621 0.326 0.371 0.839 0.419 CB 1.203 32 residues pruned to eliminate duplicates Z: 17 20.346 1.790 0.914 0.583 0.938 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 11 6.255 1.470 0.535 0.535 1.000 0.500 N 0.847 Z: 8 4.137 1.482 0.230 0.396 0.857 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 4.037 1.486 0.355 0.598 0.833 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 2.239 1.128 0.421 0.348 0.800 0.400 O 0.920 Z: 16 4.481 1.489 0.753 0.249 0.667 0.267 CB 0.888 16 residues pruned to eliminate duplicates Z: 8 2.769 1.386 0.337 0.546 0.714 0.571 CB 0.756 8 residues pruned to eliminate duplicates Z: 6 8.395 1.602 0.667 0.858 1.000 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 15 14.616 1.576 0.820 0.645 1.000 0.643 N 1.190 16 residues pruned to eliminate duplicates Z: 10 7.941 1.564 1.036 0.895 0.778 0.222 CB 0.766 10 residues pruned to eliminate duplicates Z: 9 3.859 1.331 0.714 0.243 0.750 0.500 CB 1.073 9 residues pruned to eliminate duplicates Z: 16 9.719 1.705 0.469 0.442 0.867 0.800 CB 1.228 16 residues pruned to eliminate duplicates 8 1.889 1.186 0.624 0.213 0.714 0.571 CB 0.728 ? Z: 13 15.411 1.564 0.879 0.912 1.000 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 11 7.233 1.600 0.364 0.663 1.000 0.700 CB 0.901 11 residues pruned to eliminate duplicates Z: 6 6.845 1.483 0.425 0.865 1.000 1.000 O 1.061 Z: 10 10.253 1.517 0.742 0.884 1.000 0.889 CB 0.934 10 residues pruned to eliminate duplicates Z: 15 14.736 1.549 0.771 0.828 0.929 0.714 CB 1.164 15 residues pruned to eliminate duplicates Z: 59 41.260 1.842 1.011 0.652 0.931 0.621 CB 1.364 59 residues pruned to eliminate duplicates Z: 10 10.097 1.572 0.735 0.742 1.000 0.667 CB 0.994 10 residues pruned to eliminate duplicates Z: 15 8.617 1.517 0.545 0.491 0.929 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 5.779 1.420 0.481 0.657 1.000 0.500 CB 0.969 Z: 12 8.869 1.704 0.140 0.919 1.000 0.909 CB 0.970 12 residues pruned to eliminate duplicates Z: 10 7.863 1.642 0.697 0.891 1.000 0.889 CB 0.677 10 residues pruned to eliminate duplicates Z: 8 2.260 1.422 0.377 0.318 0.714 0.429 CB 0.747 Z: 7 5.025 1.378 0.623 0.390 1.000 0.667 CB 1.031 Z: 9 3.191 1.473 0.264 0.740 0.750 0.625 CB 0.652 Z: 7 4.332 1.322 0.224 0.612 1.000 0.500 O 0.983 Z: 17 9.346 1.430 0.802 0.378 0.875 0.438 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 4.016 1.375 0.333 0.403 0.750 0.500 N 1.144 Z: 8 4.452 1.618 1.281 0.828 1.000 0.714 CB 0.343 461 residues left after pruning, divided into chains as follows: A: 9 B: 14 C: 6 D: 6 E: 103 F: 22 G: 24 H: 14 I: 11 J: 8 K: 15 L: 13 M: 7 N: 19 O: 8 P: 6 Q: 15 R: 34 S: 12 T: 18 U: 15 V: 8 W: 9 X: 23 Y: 20 Z: 16 Z: 6 CC for partial structure against native data = 37.36 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.471, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1917 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 28.055 1.885 0.874 0.797 1.000 0.722 CB 1.443 B: 11 10.408 1.980 0.465 0.341 0.900 0.700 CB 1.498 C: 9 7.780 1.664 0.449 0.758 0.875 0.500 CB 1.037 D: 9 7.978 1.625 0.530 0.757 0.750 0.625 CB 1.204 9 residues pruned to eliminate duplicates E: 14 28.871 1.976 0.714 0.909 1.000 0.923 CB 1.678 14 residues pruned to eliminate duplicates F: 15 31.693 1.960 0.972 0.853 1.000 0.714 CB 1.620 15 residues pruned to eliminate duplicates G: 14 20.167 1.880 0.783 0.809 0.923 0.692 CB 1.381 H: 19 22.148 1.757 0.670 0.856 1.000 0.833 CB 1.312 I: 16 28.505 1.926 0.972 0.842 0.933 0.933 CB 1.547 16 residues pruned to eliminate duplicates J: 18 24.942 1.873 1.101 0.716 0.882 0.765 CB 1.433 18 residues pruned to eliminate duplicates K: 10 13.388 1.887 0.339 0.884 1.000 1.000 CB 1.277 L: 15 21.680 1.975 0.766 0.819 1.000 0.571 CB 1.260 14 residues pruned to eliminate duplicates M: 9 6.332 1.587 0.747 0.401 0.750 0.375 CB 1.194 N: 18 18.931 1.821 0.721 0.827 0.941 0.588 CB 1.173 17 residues pruned to eliminate duplicates O: 12 22.790 2.037 0.490 0.923 1.000 0.909 CB 1.591 12 residues pruned to eliminate duplicates P: 6 7.566 1.852 0.097 0.855 1.000 0.800 CB 1.229 Q: 18 7.205 1.690 0.391 0.407 0.765 0.412 CB 1.071 R: 12 16.937 1.629 0.731 0.832 1.000 0.545 N 1.360 18 residues pruned to eliminate duplicates S: 12 15.320 1.752 0.692 0.754 0.909 0.818 CB 1.367 10 residues pruned to eliminate duplicates T: 15 21.955 1.844 0.846 0.894 0.929 0.857 CB 1.331 15 residues pruned to eliminate duplicates U: 15 19.530 1.791 0.780 0.894 1.000 0.786 CB 1.174 V: 12 19.833 1.792 0.926 0.892 0.909 0.818 N 1.369 W: 14 12.474 1.710 0.626 0.922 1.000 0.846 CB 0.875 6 residues pruned to eliminate duplicates X: 34 13.529 1.798 0.367 0.432 0.909 0.606 CB 1.130 11 residues pruned to eliminate duplicates Y: 13 19.343 1.817 0.505 0.895 1.000 1.000 CB 1.464 12 residues pruned to eliminate duplicates Z: 15 18.940 1.654 0.653 0.857 1.000 0.643 O 1.364 Z: 8 8.290 1.613 0.691 0.629 0.714 0.571 N 1.424 Z: 17 20.524 1.787 0.687 0.811 0.938 0.750 CB 1.385 17 residues pruned to eliminate duplicates Z: 17 15.148 1.773 0.520 0.781 0.938 0.562 CB 1.170 17 residues pruned to eliminate duplicates Z: 13 13.392 1.586 0.393 0.817 1.000 0.833 O 1.329 13 residues pruned to eliminate duplicates Z: 10 6.555 1.890 0.587 0.386 0.778 0.667 CB 1.057 Z: 11 13.993 1.632 0.820 0.824 1.000 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 18 10.457 1.720 0.328 0.518 0.941 0.824 CB 1.159 Z: 10 9.371 1.825 0.245 0.869 1.000 0.889 CB 1.004 11 residues pruned to eliminate duplicates Z: 22 20.525 1.743 0.753 0.842 0.952 0.857 CB 1.147 21 residues pruned to eliminate duplicates Z: 13 18.885 1.877 0.638 0.906 1.000 0.833 CB 1.261 13 residues pruned to eliminate duplicates Z: 11 16.388 1.825 0.578 0.909 1.000 1.000 CB 1.277 11 residues pruned to eliminate duplicates Z: 9 9.968 1.804 0.614 0.785 0.750 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 6 5.136 1.327 0.442 0.629 1.000 0.400 N 1.064 Z: 11 10.474 1.832 0.353 0.833 0.900 0.900 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 3.215 1.758 0.344 0.224 0.667 0.167 CB 1.151 Z: 11 6.405 1.681 0.007 0.583 0.900 0.500 CB 1.227 Z: 6 2.980 1.681 0.242 0.533 0.800 0.400 CB 0.772 Z: 11 11.360 1.770 0.330 0.867 1.000 0.800 CB 1.116 11 residues pruned to eliminate duplicates Z: 8 4.025 1.682 0.287 0.439 0.714 0.429 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 4.179 1.491 0.579 0.457 0.667 0.500 CB 1.135 Z: 11 15.380 1.731 0.938 0.872 0.900 0.600 CB 1.174 Z: 12 12.212 1.684 0.317 0.883 1.000 1.000 CB 1.201 10 residues pruned to eliminate duplicates Z: 8 5.018 1.674 0.919 0.307 0.571 0.286 O 1.280 7 residues pruned to eliminate duplicates Z: 9 9.454 1.835 0.487 0.619 1.000 0.625 CB 1.094 10 residues pruned to eliminate duplicates Z: 12 4.939 1.684 0.480 0.254 0.727 0.182 CB 1.089 6 residues pruned to eliminate duplicates Z: 20 22.965 1.735 0.693 0.840 0.947 0.789 CB 1.413 20 residues pruned to eliminate duplicates Z: 10 8.810 1.545 0.700 0.831 1.000 0.889 CB 0.839 Z: 12 10.639 1.935 0.376 0.354 1.000 0.636 CB 1.411 13 residues pruned to eliminate duplicates 6 1.673 1.240 0.735 0.297 0.800 0.400 N 0.546 ? Z: 6 5.455 1.397 0.519 0.736 1.000 0.800 N 0.931 6 residues pruned to eliminate duplicates Z: 16 8.028 1.619 0.341 0.575 0.867 0.600 CB 1.025 Z: 21 13.822 1.725 0.597 0.501 0.850 0.550 CB 1.317 21 residues pruned to eliminate duplicates Z: 10 16.927 1.938 0.609 0.885 1.000 0.889 CB 1.307 11 residues pruned to eliminate duplicates Z: 17 11.998 1.759 0.698 0.641 0.812 0.625 CB 1.083 17 residues pruned to eliminate duplicates Z: 7 5.343 1.646 0.498 0.826 0.833 0.500 CB 0.801 Z: 7 3.998 1.635 0.261 0.706 0.833 0.667 CB 0.788 Z: 9 11.096 1.709 0.264 0.836 1.000 0.750 O 1.359 9 residues pruned to eliminate duplicates Z: 9 9.590 1.631 0.626 0.819 1.000 0.750 CB 0.969 10 residues pruned to eliminate duplicates Z: 18 7.072 1.495 0.539 0.376 0.824 0.412 CB 1.033 Z: 7 3.046 1.444 0.001 0.508 0.833 0.500 N 1.024 Z: 13 5.582 1.628 0.473 0.282 0.833 0.500 CB 1.031 5 residues pruned to eliminate duplicates Z: 9 3.769 1.473 0.290 0.341 0.750 0.500 CB 1.112 Z: 14 11.748 1.684 0.586 0.868 0.923 0.769 CB 0.966 14 residues pruned to eliminate duplicates 7 1.640 1.457 0.518 0.216 0.667 0.500 CB 0.634 ? Z: 11 5.367 1.601 0.588 0.322 0.900 0.600 CB 0.902 11 residues pruned to eliminate duplicates Z: 9 17.906 1.966 0.688 0.905 1.000 1.000 CB 1.357 9 residues pruned to eliminate duplicates Z: 11 10.129 1.576 0.402 0.828 1.000 0.600 CB 1.091 10 residues pruned to eliminate duplicates Z: 13 24.965 1.850 0.982 0.905 1.000 0.833 CB 1.399 13 residues pruned to eliminate duplicates Z: 11 22.159 1.812 1.108 0.907 1.000 0.900 CB 1.304 11 residues pruned to eliminate duplicates Z: 10 4.267 1.500 0.795 0.304 0.667 0.556 N 0.985 Z: 8 4.911 1.614 0.366 0.459 0.714 0.571 CB 1.229 Z: 14 16.225 1.952 0.283 0.915 0.923 0.923 O 1.375 14 residues pruned to eliminate duplicates Z: 9 6.441 1.632 0.269 0.500 1.000 0.750 CB 1.100 Z: 14 30.421 1.911 1.037 0.892 1.000 0.462 CB 1.558 14 residues pruned to eliminate duplicates Z: 9 11.872 1.596 0.495 0.924 1.000 1.000 CB 1.235 7 residues pruned to eliminate duplicates Z: 16 12.773 1.848 0.275 0.797 0.933 0.733 CB 1.157 16 residues pruned to eliminate duplicates Z: 8 4.896 1.486 0.215 0.450 0.857 0.429 CA 1.258 Z: 15 21.044 1.752 0.832 0.822 1.000 0.643 CB 1.325 15 residues pruned to eliminate duplicates Z: 16 19.584 1.784 0.611 0.942 1.000 0.933 CB 1.220 16 residues pruned to eliminate duplicates Z: 11 5.397 1.634 0.202 0.453 0.900 0.500 CB 1.013 Z: 9 5.996 1.637 0.714 0.287 0.750 0.500 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 8.599 1.658 0.575 0.737 1.000 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 16 24.927 1.841 0.911 0.896 1.000 0.467 CB 1.310 16 residues pruned to eliminate duplicates Z: 7 5.208 1.619 0.433 0.579 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 9 4.409 1.680 0.322 0.308 0.750 0.375 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 12.742 1.778 0.665 0.846 0.889 0.889 CB 1.199 Z: 6 2.455 1.665 0.269 0.461 0.600 0.400 CB 0.901 Z: 9 4.652 1.786 0.169 0.398 0.750 0.500 CB 1.170 8 residues pruned to eliminate duplicates Z: 45 19.518 1.761 0.788 0.487 0.818 0.568 CB 1.157 42 residues pruned to eliminate duplicates Z: 12 10.455 1.705 0.739 0.583 0.818 0.727 N 1.200 12 residues pruned to eliminate duplicates Z: 24 16.352 1.820 0.674 0.519 0.826 0.435 CB 1.329 16 residues pruned to eliminate duplicates Z: 8 6.867 1.677 0.246 0.492 0.857 0.571 CA 1.460 8 residues pruned to eliminate duplicates Z: 13 6.105 1.769 0.362 0.335 0.750 0.583 CB 1.167 13 residues pruned to eliminate duplicates Z: 17 16.949 1.702 0.764 0.879 1.000 0.562 CB 1.023 16 residues pruned to eliminate duplicates Z: 13 10.900 1.586 0.476 0.780 0.833 0.833 CB 1.259 Z: 10 11.736 1.819 0.370 0.855 1.000 0.778 CB 1.158 10 residues pruned to eliminate duplicates Z: 6 9.945 1.987 0.347 0.829 1.000 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 16 15.179 1.669 0.789 0.875 1.000 0.667 CB 0.954 14 residues pruned to eliminate duplicates Z: 12 14.112 1.663 0.575 0.837 1.000 0.636 CB 1.215 13 residues pruned to eliminate duplicates Z: 17 15.751 1.744 1.020 0.840 0.812 0.500 CB 1.027 17 residues pruned to eliminate duplicates Z: 14 15.288 1.615 0.648 0.820 0.923 0.846 CB 1.308 12 residues pruned to eliminate duplicates Z: 7 9.307 1.740 1.034 0.550 0.833 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 8.379 1.655 0.258 0.822 0.900 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 14 15.473 1.850 0.830 0.487 1.000 0.692 CB 1.284 14 residues pruned to eliminate duplicates Z: 7 2.692 1.752 0.371 0.828 0.833 0.833 CB 0.413 Z: 7 6.698 1.816 0.222 0.765 1.000 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 12 15.868 1.687 0.917 0.850 0.909 0.818 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 9.212 1.777 0.515 0.334 1.000 0.375 CB 1.452 9 residues pruned to eliminate duplicates Z: 10 13.483 1.678 0.395 0.852 1.000 1.000 CB 1.420 Z: 14 14.606 1.534 0.933 0.742 0.923 0.308 CB 1.192 14 residues pruned to eliminate duplicates Z: 13 17.160 1.662 0.814 0.859 1.000 0.833 CB 1.209 11 residues pruned to eliminate duplicates Z: 31 19.766 1.904 0.445 0.684 0.933 0.733 CB 1.187 40 residues pruned to eliminate duplicates Z: 6 2.341 1.330 0.277 0.379 0.800 0.600 CB 0.877 Z: 10 5.013 1.653 0.373 0.411 1.000 0.778 CB 0.808 Z: 10 9.948 1.796 0.677 0.860 1.000 0.667 CB 0.810 10 residues pruned to eliminate duplicates Z: 7 3.502 1.622 0.116 0.328 0.833 0.500 CB 1.144 Z: 16 21.796 1.785 0.906 0.902 1.000 0.667 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 2.361 1.351 0.289 0.306 0.800 0.400 N 0.941 Z: 8 5.735 1.881 -0.069 0.856 1.000 0.857 CB 0.914 8 residues pruned to eliminate duplicates Z: 7 4.996 1.522 0.450 0.658 0.667 0.667 CA 1.197 Z: 6 7.674 1.704 0.057 0.868 1.000 1.000 N 1.393 6 residues pruned to eliminate duplicates Z: 9 13.051 1.639 0.919 0.885 1.000 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 5.402 1.711 0.479 0.390 0.714 0.429 CB 1.269 6 residues pruned to eliminate duplicates Z: 10 9.087 1.700 0.689 0.596 0.778 0.667 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 7.708 1.664 0.686 0.817 1.000 0.833 CB 0.852 Z: 8 5.523 1.533 0.816 0.506 0.857 0.429 CB 0.870 Z: 9 2.638 1.511 0.198 0.854 0.875 0.750 CB 0.435 Z: 9 11.315 1.687 0.306 0.858 1.000 0.875 O 1.337 9 residues pruned to eliminate duplicates Z: 12 6.545 1.532 0.265 0.700 0.909 0.455 CB 0.933 Z: 14 13.972 1.622 0.809 0.807 0.923 0.692 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 11.938 1.785 0.611 0.878 0.889 0.778 CB 1.130 10 residues pruned to eliminate duplicates Z: 15 5.431 1.475 0.415 0.390 0.929 0.429 CB 0.841 7 residues pruned to eliminate duplicates Z: 16 21.239 1.743 1.043 0.883 0.933 0.533 CB 1.193 16 residues pruned to eliminate duplicates Z: 17 19.137 1.732 0.882 0.878 1.000 0.625 CB 1.065 17 residues pruned to eliminate duplicates Z: 7 3.667 1.261 0.434 0.576 0.833 0.667 CB 0.924 Z: 6 3.772 1.635 0.302 0.767 0.800 0.600 CB 0.782 Z: 30 10.139 1.578 0.312 0.487 0.862 0.448 CB 1.068 32 residues pruned to eliminate duplicates Z: 11 8.907 1.516 0.609 0.836 1.000 0.800 CB 0.864 11 residues pruned to eliminate duplicates Z: 10 9.598 1.712 0.667 0.665 0.889 0.667 CB 1.082 9 residues pruned to eliminate duplicates Z: 12 7.208 1.524 0.456 0.565 0.909 0.545 CB 1.012 12 residues pruned to eliminate duplicates Z: 24 16.219 1.640 0.913 0.536 0.870 0.435 CB 1.197 23 residues pruned to eliminate duplicates Z: 6 3.296 1.318 0.508 0.865 1.000 0.800 CA 0.543 5 residues pruned to eliminate duplicates Z: 6 3.233 1.452 0.811 0.277 0.600 0.400 O 1.179 6 residues pruned to eliminate duplicates Z: 6 4.240 1.742 0.103 0.573 0.800 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 12.549 1.801 0.387 0.831 1.000 1.000 CB 1.258 10 residues pruned to eliminate duplicates Z: 15 3.611 1.659 0.159 0.333 0.643 0.357 CB 0.937 Z: 9 3.486 1.780 0.470 0.389 0.625 0.625 CB 0.847 9 residues pruned to eliminate duplicates Z: 11 12.426 1.615 0.639 0.913 1.000 1.000 CB 1.050 11 residues pruned to eliminate duplicates Z: 12 13.601 1.608 0.762 0.731 0.909 0.455 CB 1.294 9 residues pruned to eliminate duplicates 6 1.587 1.758 0.373 0.846 1.000 1.000 CB 0.218 ? Z: 17 19.983 1.726 0.903 0.896 1.000 0.562 CB 1.089 17 residues pruned to eliminate duplicates Z: 6 9.466 1.724 0.811 0.592 1.000 0.800 CB 1.242 6 residues pruned to eliminate duplicates Z: 14 12.627 1.580 0.489 0.847 1.000 0.846 CB 1.105 14 residues pruned to eliminate duplicates Z: 15 15.596 1.715 0.723 0.928 1.000 0.786 CB 0.988 15 residues pruned to eliminate duplicates Z: 14 5.482 1.573 0.467 0.365 0.769 0.385 CB 0.990 8 residues pruned to eliminate duplicates Z: 34 9.047 1.678 0.364 0.386 0.848 0.545 CB 0.915 53 residues pruned to eliminate duplicates Z: 15 13.900 1.803 0.604 0.723 0.929 0.643 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 3.093 1.302 0.415 0.436 0.800 0.400 CB 1.002 Z: 18 6.917 1.648 0.211 0.330 0.824 0.471 CB 1.230 14 residues pruned to eliminate duplicates Z: 12 6.936 1.725 0.449 0.331 0.727 0.455 O 1.385 Z: 14 4.839 1.340 0.424 0.273 0.846 0.231 CB 1.075 Z: 16 11.472 1.758 0.744 0.584 0.867 0.600 CB 1.028 16 residues pruned to eliminate duplicates Z: 7 7.860 1.456 0.670 0.872 1.000 0.667 CB 0.962 Z: 11 17.072 1.633 1.014 0.796 1.000 0.400 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 14.204 1.704 0.574 0.813 0.900 0.600 N 1.417 9 residues pruned to eliminate duplicates 6 1.083 1.297 0.990 0.309 0.400 0.400 N 0.580 ? Z: 7 5.699 1.436 0.429 0.783 1.000 0.667 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 3.020 1.400 0.375 0.282 0.714 0.286 CB 1.060 Z: 6 6.903 1.613 0.236 0.676 1.000 1.000 CB 1.316 Z: 14 13.623 1.604 0.665 0.855 0.923 0.769 CB 1.131 14 residues pruned to eliminate duplicates Z: 17 13.078 1.690 0.641 0.448 0.938 0.750 CB 1.326 17 residues pruned to eliminate duplicates Z: 9 3.212 1.377 0.218 0.326 0.750 0.375 CB 1.094 7 1.543 1.346 -0.012 0.279 0.833 0.333 CB 0.729 ? Z: 7 4.077 1.311 0.818 0.614 0.833 0.500 CB 0.752 Z: 10 10.669 1.560 0.401 0.894 1.000 0.889 CB 1.167 10 residues pruned to eliminate duplicates Z: 11 8.888 1.742 0.656 0.819 0.800 0.600 CB 0.923 11 residues pruned to eliminate duplicates Z: 10 5.795 1.755 0.396 0.325 0.778 0.222 CB 1.229 10 residues pruned to eliminate duplicates Z: 12 5.429 1.729 0.482 0.193 0.818 0.273 CB 1.127 12 residues pruned to eliminate duplicates Z: 8 5.983 1.651 0.506 0.389 1.000 0.571 CB 1.023 10 residues pruned to eliminate duplicates Z: 16 18.637 1.751 0.679 0.907 1.000 1.000 CB 1.163 16 residues pruned to eliminate duplicates Z: 18 11.770 1.805 0.246 0.560 1.000 0.765 CB 1.197 18 residues pruned to eliminate duplicates Z: 8 2.500 1.573 0.009 0.446 1.000 0.571 CB 0.629 Z: 11 3.458 1.386 0.617 0.292 0.600 0.500 CB 1.028 Z: 7 3.210 1.335 0.618 0.248 0.833 0.500 N 0.974 Z: 7 7.854 1.483 0.977 0.439 1.000 0.667 O 1.164 9 residues pruned to eliminate duplicates Z: 6 3.856 1.395 0.313 0.448 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 7 3.145 1.443 0.651 0.252 0.667 0.333 O 1.075 Z: 7 4.603 1.660 0.124 0.525 1.000 0.667 CB 0.982 Z: 7 6.171 1.697 0.375 0.506 0.833 0.667 CB 1.287 9 residues pruned to eliminate duplicates Z: 12 14.725 1.699 0.808 0.849 1.000 0.818 CB 1.071 12 residues pruned to eliminate duplicates Z: 10 8.773 1.486 0.597 0.793 0.889 0.889 CB 1.072 10 residues pruned to eliminate duplicates Z: 7 3.280 1.375 0.773 0.250 0.667 0.500 CB 1.099 Z: 9 6.066 1.447 0.892 0.490 0.750 0.625 N 1.055 9 residues pruned to eliminate duplicates 6 1.650 1.445 0.521 0.299 0.600 0.600 CB 0.701 ? Z: 8 3.413 1.507 0.657 0.358 0.714 0.714 CB 0.843 8 residues pruned to eliminate duplicates Z: 13 11.200 1.490 0.540 0.757 1.000 0.500 N 1.121 13 residues pruned to eliminate duplicates Z: 13 4.345 1.556 0.486 0.342 0.667 0.250 CB 0.967 13 residues pruned to eliminate duplicates Z: 11 8.866 1.568 0.420 0.887 0.900 0.700 O 1.008 11 residues pruned to eliminate duplicates Z: 11 8.848 1.763 0.042 0.676 1.000 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 9 3.564 1.507 0.185 0.369 0.875 0.625 CB 0.928 Z: 6 2.112 1.213 0.781 0.172 0.800 0.200 O 0.814 Z: 6 2.039 1.168 0.552 0.463 0.800 0.400 CB 0.652 Z: 6 6.388 1.827 -0.024 0.585 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 6 8.514 1.481 0.707 0.836 1.000 0.600 CB 1.127 Z: 9 5.828 1.573 0.065 0.535 1.000 0.375 CB 1.189 Z: 37 24.759 1.869 0.741 0.606 0.861 0.611 CB 1.332 44 residues pruned to eliminate duplicates Z: 18 5.751 1.570 0.994 0.232 0.706 0.471 CB 0.862 18 residues pruned to eliminate duplicates Z: 6 4.331 1.243 0.284 0.647 1.000 0.600 CA 1.058 Z: 9 3.439 1.248 0.334 0.393 0.875 0.500 N 0.935 Z: 7 5.016 1.623 0.243 0.515 0.833 0.667 O 1.199 Z: 10 3.379 1.299 0.618 0.347 0.778 0.333 N 0.814 8 residues pruned to eliminate duplicates Z: 14 18.232 1.679 0.657 0.850 0.923 0.769 N 1.459 14 residues pruned to eliminate duplicates Z: 8 4.689 1.554 0.499 0.832 0.857 0.857 CB 0.666 Z: 10 12.720 1.773 0.507 0.874 1.000 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 18 4.613 1.658 0.164 0.275 0.647 0.353 CB 1.156 18 residues pruned to eliminate duplicates Z: 7 3.513 1.221 0.831 0.247 1.000 0.333 N 0.859 Z: 6 5.407 1.730 -0.017 0.673 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 7 8.723 1.610 0.482 0.691 1.000 0.667 CB 1.253 6 residues pruned to eliminate duplicates Z: 12 10.692 1.740 0.697 0.504 0.818 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 7 5.723 1.608 0.599 0.696 1.000 0.667 CB 0.760 6 residues pruned to eliminate duplicates Z: 23 7.442 1.690 0.260 0.437 0.727 0.455 CB 1.093 23 residues pruned to eliminate duplicates Z: 13 15.577 1.681 0.667 0.877 1.000 1.000 CB 1.165 13 residues pruned to eliminate duplicates Z: 16 10.140 1.581 0.516 0.560 0.933 0.400 CB 1.104 16 residues pruned to eliminate duplicates Z: 8 6.167 1.505 0.899 0.499 0.714 0.571 O 1.143 7 residues pruned to eliminate duplicates Z: 10 3.645 1.475 0.396 0.372 0.778 0.667 CB 0.870 Z: 9 5.510 1.725 0.722 0.571 0.750 0.500 CB 0.817 9 residues pruned to eliminate duplicates Z: 15 13.628 1.675 0.752 0.923 1.000 0.714 CB 0.872 15 residues pruned to eliminate duplicates Z: 10 13.150 1.767 0.838 0.835 1.000 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 6 6.553 1.564 0.664 0.619 1.000 1.000 CB 1.006 Z: 9 2.627 1.502 0.200 0.215 0.750 0.500 CB 0.961 Z: 20 26.350 1.811 0.826 0.873 0.947 0.737 CB 1.406 20 residues pruned to eliminate duplicates Z: 8 2.989 1.356 0.585 0.491 0.714 0.714 CB 0.742 Z: 11 9.340 1.542 0.416 0.857 1.000 1.000 CB 0.997 11 residues pruned to eliminate duplicates Z: 18 7.683 1.600 0.679 0.469 0.765 0.471 CB 0.936 10 residues pruned to eliminate duplicates Z: 13 2.637 1.383 0.207 0.461 0.750 0.500 CB 0.633 Z: 13 9.509 1.862 0.473 0.376 0.833 0.750 CB 1.370 13 residues pruned to eliminate duplicates Z: 10 12.196 1.538 0.720 0.906 1.000 1.000 CB 1.093 10 residues pruned to eliminate duplicates Z: 15 18.709 1.703 0.731 0.815 1.000 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 20 9.147 1.610 0.226 0.428 0.947 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 10 3.662 1.440 0.269 0.188 0.889 0.444 CB 1.093 Using tripeptides from previous cycle as seeds 6 1.732 1.337 0.138 0.243 0.800 0.600 CB 0.857 ? Z: 14 20.332 1.861 0.918 0.791 0.923 0.538 CB 1.325 14 residues pruned to eliminate duplicates Z: 15 12.444 1.754 0.619 0.439 1.000 0.429 CB 1.248 15 residues pruned to eliminate duplicates Z: 14 19.116 1.893 0.995 0.755 0.846 0.769 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 16.163 1.821 0.681 0.707 0.857 0.714 N 1.364 15 residues pruned to eliminate duplicates Z: 17 16.253 1.721 0.862 0.517 0.938 0.688 CB 1.330 17 residues pruned to eliminate duplicates Z: 14 19.161 1.876 0.880 0.731 0.846 0.538 CB 1.447 14 residues pruned to eliminate duplicates Z: 15 16.415 1.827 0.923 0.711 0.857 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 18 21.453 1.869 1.026 0.659 0.941 0.647 CB 1.260 18 residues pruned to eliminate duplicates Z: 14 17.456 1.868 0.907 0.767 0.846 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 27 16.530 1.691 0.726 0.518 0.846 0.577 CB 1.290 27 residues pruned to eliminate duplicates Z: 15 15.034 1.775 0.847 0.691 0.857 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 19 15.040 1.685 0.830 0.692 0.778 0.444 CB 1.240 19 residues pruned to eliminate duplicates Z: 7 7.505 1.727 0.295 0.623 1.000 0.333 CB 1.220 6 residues pruned to eliminate duplicates Z: 9 8.096 1.647 0.327 0.661 0.875 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 8.627 1.719 0.484 0.876 1.000 1.000 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 9.563 1.753 0.865 0.799 1.000 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 4.484 1.411 0.488 0.432 0.833 0.500 N 1.122 7 residues pruned to eliminate duplicates 6 1.511 1.503 0.485 0.159 0.600 0.400 CB 0.765 ? Z: 6 5.009 1.312 0.813 0.435 1.000 0.800 N 1.007 6 residues pruned to eliminate duplicates Z: 11 6.753 1.885 0.765 0.376 0.800 0.500 CB 0.916 11 residues pruned to eliminate duplicates Z: 9 5.113 1.811 0.733 0.336 0.750 0.250 CB 0.919 Z: 6 5.560 1.432 1.126 0.340 0.800 0.600 C 1.215 6 residues pruned to eliminate duplicates Z: 15 12.509 1.840 0.718 0.497 0.714 0.571 CB 1.486 15 residues pruned to eliminate duplicates Z: 16 21.801 1.974 0.806 0.618 0.933 0.533 CB 1.513 16 residues pruned to eliminate duplicates Z: 37 21.800 1.789 0.628 0.535 0.889 0.556 CB 1.356 37 residues pruned to eliminate duplicates Z: 33 20.570 1.818 0.724 0.609 0.906 0.625 CB 1.155 59 residues pruned to eliminate duplicates Z: 29 17.661 1.794 0.536 0.512 0.929 0.536 CB 1.289 29 residues pruned to eliminate duplicates Z: 19 24.537 1.896 0.929 0.729 0.944 0.722 CB 1.362 19 residues pruned to eliminate duplicates Z: 15 18.067 1.936 1.103 0.609 0.857 0.429 CB 1.248 15 residues pruned to eliminate duplicates Z: 18 18.496 1.920 0.934 0.730 0.824 0.471 CB 1.193 18 residues pruned to eliminate duplicates Z: 22 22.231 1.876 0.857 0.577 0.952 0.524 CB 1.357 22 residues pruned to eliminate duplicates Z: 18 20.128 1.862 0.964 0.664 0.824 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 30 20.653 1.824 0.796 0.570 0.897 0.414 CB 1.221 30 residues pruned to eliminate duplicates Z: 20 17.375 1.820 0.863 0.677 0.789 0.421 CB 1.266 20 residues pruned to eliminate duplicates Z: 21 21.518 1.875 0.879 0.678 0.900 0.600 CB 1.288 21 residues pruned to eliminate duplicates Z: 25 22.490 1.838 0.957 0.637 0.875 0.500 CB 1.283 25 residues pruned to eliminate duplicates Z: 24 22.553 1.812 1.012 0.674 0.913 0.217 CB 1.203 24 residues pruned to eliminate duplicates Z: 23 20.118 1.819 0.843 0.734 0.864 0.545 CB 1.201 23 residues pruned to eliminate duplicates Z: 56 22.703 1.834 0.725 0.498 0.873 0.473 CB 1.111 56 residues pruned to eliminate duplicates Z: 8 10.363 1.680 0.965 0.584 1.000 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 24 23.239 1.819 1.039 0.688 0.957 0.261 CB 1.150 24 residues pruned to eliminate duplicates Z: 41 28.019 1.883 0.725 0.665 0.925 0.550 CB 1.266 41 residues pruned to eliminate duplicates Z: 42 29.365 1.892 0.883 0.663 0.878 0.537 CB 1.261 42 residues pruned to eliminate duplicates Z: 41 31.294 1.899 0.823 0.653 0.925 0.600 CB 1.340 44 residues pruned to eliminate duplicates 7 1.336 1.144 0.425 0.237 0.667 0.500 O 0.681 ? Z: 16 31.461 2.000 0.846 0.834 1.000 0.933 CB 1.649 15 residues pruned to eliminate duplicates Z: 18 30.856 1.939 1.018 0.691 0.941 0.765 O 1.706 16 residues pruned to eliminate duplicates Z: 16 24.332 1.879 0.948 0.800 0.933 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 26 27.477 1.794 1.033 0.663 0.960 0.640 CB 1.349 26 residues pruned to eliminate duplicates Z: 43 38.365 1.931 1.049 0.680 0.881 0.667 CB 1.439 44 residues pruned to eliminate duplicates Z: 15 31.914 1.974 1.291 0.913 1.000 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 42 34.371 1.856 0.992 0.611 0.902 0.488 CB 1.448 42 residues pruned to eliminate duplicates Z: 36 27.804 1.822 0.922 0.567 0.886 0.486 CB 1.420 36 residues pruned to eliminate duplicates Z: 14 33.977 1.994 1.176 0.884 1.000 0.769 CB 1.570 14 residues pruned to eliminate duplicates Z: 44 38.117 1.924 0.996 0.682 0.907 0.558 CB 1.413 44 residues pruned to eliminate duplicates Z: 47 38.788 1.894 1.080 0.656 0.891 0.587 CB 1.409 47 residues pruned to eliminate duplicates Z: 30 24.584 1.828 0.999 0.601 0.897 0.517 CB 1.265 30 residues pruned to eliminate duplicates Z: 43 35.910 1.866 0.993 0.600 0.976 0.667 CB 1.388 43 residues pruned to eliminate duplicates Z: 48 31.452 1.861 0.942 0.624 0.915 0.447 CB 1.235 48 residues pruned to eliminate duplicates Z: 51 35.904 1.906 0.942 0.632 0.960 0.540 CB 1.263 51 residues pruned to eliminate duplicates Z: 36 27.088 1.836 0.859 0.574 0.914 0.600 CB 1.367 36 residues pruned to eliminate duplicates Z: 37 26.943 1.843 0.893 0.590 0.944 0.694 CB 1.250 37 residues pruned to eliminate duplicates Z: 37 36.367 1.954 0.966 0.722 0.889 0.611 CB 1.452 37 residues pruned to eliminate duplicates Z: 40 26.137 1.852 0.780 0.584 0.846 0.513 CB 1.384 40 residues pruned to eliminate duplicates Z: 45 19.012 1.834 0.530 0.515 0.864 0.659 CB 1.166 41 residues pruned to eliminate duplicates Z: 9 14.914 1.842 0.837 0.754 1.000 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 17 19.407 1.956 0.754 0.773 0.938 0.750 CB 1.185 17 residues pruned to eliminate duplicates Z: 17 10.230 1.874 0.692 0.510 0.812 0.688 CB 0.983 17 residues pruned to eliminate duplicates Z: 40 21.667 1.928 0.627 0.595 0.897 0.667 CB 1.125 44 residues pruned to eliminate duplicates Z: 12 18.495 1.838 0.810 0.898 1.000 1.000 CB 1.199 12 residues pruned to eliminate duplicates Z: 23 16.002 1.828 0.632 0.558 0.864 0.773 CB 1.252 23 residues pruned to eliminate duplicates Z: 14 13.214 1.901 0.681 0.651 0.846 0.692 CB 1.178 14 residues pruned to eliminate duplicates Z: 41 21.875 1.814 0.860 0.536 0.825 0.375 CB 1.199 41 residues pruned to eliminate duplicates Z: 13 14.167 1.813 0.770 0.729 0.917 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 25 18.925 1.906 0.670 0.699 0.875 0.542 CB 1.157 25 residues pruned to eliminate duplicates Z: 12 13.408 1.963 0.702 0.733 0.818 0.818 CB 1.200 12 residues pruned to eliminate duplicates Z: 24 16.706 1.894 0.561 0.659 0.870 0.609 CB 1.169 24 residues pruned to eliminate duplicates Z: 39 17.483 1.901 0.476 0.574 0.868 0.684 CB 1.084 39 residues pruned to eliminate duplicates Z: 24 19.274 1.911 0.575 0.704 0.957 0.652 CB 1.160 24 residues pruned to eliminate duplicates Z: 27 18.268 1.843 0.621 0.595 0.885 0.692 CB 1.238 27 residues pruned to eliminate duplicates Z: 25 16.166 1.876 0.729 0.655 0.875 0.625 CB 1.006 25 residues pruned to eliminate duplicates Z: 36 17.198 1.875 0.639 0.536 0.914 0.629 CB 0.999 34 residues pruned to eliminate duplicates Z: 13 11.134 1.696 0.708 0.828 0.833 0.750 CB 1.002 13 residues pruned to eliminate duplicates Z: 54 32.277 1.871 0.870 0.653 0.887 0.566 CB 1.239 54 residues pruned to eliminate duplicates Z: 24 15.623 1.922 0.740 0.666 0.826 0.739 CB 1.012 24 residues pruned to eliminate duplicates Z: 38 19.162 1.897 0.658 0.540 0.865 0.568 CB 1.113 38 residues pruned to eliminate duplicates Z: 12 14.217 1.723 0.834 0.810 0.909 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 15 10.877 1.938 0.764 0.436 0.857 0.643 CB 1.061 15 residues pruned to eliminate duplicates Z: 40 22.642 1.904 0.686 0.553 0.949 0.487 CB 1.131 40 residues pruned to eliminate duplicates Z: 34 18.760 1.904 0.561 0.554 0.879 0.636 CB 1.187 34 residues pruned to eliminate duplicates Z: 33 16.676 1.905 0.577 0.498 0.844 0.500 CB 1.166 33 residues pruned to eliminate duplicates Z: 38 16.946 1.905 0.571 0.515 0.865 0.649 CB 1.061 38 residues pruned to eliminate duplicates Z: 12 7.134 1.945 0.372 0.225 0.818 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 35 19.099 1.904 0.830 0.542 0.853 0.618 CB 1.058 35 residues pruned to eliminate duplicates Z: 8 3.224 1.152 0.814 0.454 0.857 0.286 N 0.713 Z: 6 2.107 1.329 0.509 0.145 1.000 0.800 N 0.728 6 residues pruned to eliminate duplicates Z: 19 9.336 1.715 0.437 0.515 0.889 0.778 CB 0.989 19 residues pruned to eliminate duplicates Z: 22 10.080 1.759 0.246 0.484 0.905 0.714 CB 1.127 22 residues pruned to eliminate duplicates Z: 19 8.193 1.619 0.532 0.339 0.889 0.667 CB 1.044 19 residues pruned to eliminate duplicates Z: 26 8.777 1.712 0.263 0.405 0.840 0.520 CB 1.067 26 residues pruned to eliminate duplicates Z: 18 11.283 1.821 0.267 0.551 1.000 0.824 CB 1.127 18 residues pruned to eliminate duplicates Z: 14 9.705 1.832 0.286 0.426 1.000 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 15 9.282 1.786 0.517 0.377 0.929 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 27 14.372 1.739 0.398 0.522 1.000 0.769 CB 1.134 32 residues pruned to eliminate duplicates Z: 11 6.928 1.711 0.068 0.821 0.800 0.700 CB 1.135 11 residues pruned to eliminate duplicates Z: 20 10.175 1.763 0.240 0.479 0.947 0.789 CB 1.151 20 residues pruned to eliminate duplicates Z: 19 12.621 1.858 0.255 0.593 0.944 0.889 CB 1.236 19 residues pruned to eliminate duplicates Z: 22 9.623 1.688 0.340 0.496 0.857 0.476 CB 1.088 22 residues pruned to eliminate duplicates Z: 21 11.856 1.831 0.361 0.523 0.900 0.600 CB 1.155 21 residues pruned to eliminate duplicates Z: 22 11.055 1.743 0.384 0.496 0.905 0.524 CB 1.111 22 residues pruned to eliminate duplicates Z: 22 11.511 1.788 0.188 0.514 0.905 0.667 CB 1.289 22 residues pruned to eliminate duplicates Z: 27 18.760 1.788 0.632 0.629 0.962 0.808 CB 1.161 31 residues pruned to eliminate duplicates Z: 11 11.983 1.774 0.502 0.844 1.000 0.800 CB 1.058 11 residues pruned to eliminate duplicates Z: 23 13.136 1.718 0.407 0.557 0.955 0.682 CB 1.149 23 residues pruned to eliminate duplicates Z: 14 5.934 1.634 0.187 0.280 0.846 0.385 N 1.286 16 residues pruned to eliminate duplicates Z: 6 2.060 1.215 0.661 0.292 0.800 0.400 N 0.721 6 residues pruned to eliminate duplicates Z: 17 7.630 1.706 0.257 0.576 0.875 0.625 CB 0.945 17 residues pruned to eliminate duplicates Z: 10 4.414 1.722 0.207 0.414 0.778 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 16 7.271 1.711 0.621 0.305 0.867 0.267 CB 0.970 16 residues pruned to eliminate duplicates Z: 19 13.867 1.776 0.589 0.685 0.944 0.667 CB 1.035 19 residues pruned to eliminate duplicates Z: 16 18.804 1.865 0.745 0.736 1.000 0.733 CB 1.207 16 residues pruned to eliminate duplicates Z: 20 14.506 1.786 0.677 0.628 0.895 0.579 CB 1.101 20 residues pruned to eliminate duplicates Z: 18 18.735 1.874 0.628 0.765 1.000 0.824 CB 1.178 22 residues pruned to eliminate duplicates Z: 14 17.913 1.843 0.781 0.922 0.923 0.769 CB 1.153 14 residues pruned to eliminate duplicates Z: 15 20.777 1.901 0.941 0.901 0.857 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 19 17.212 1.822 0.832 0.646 0.944 0.722 CB 1.124 19 residues pruned to eliminate duplicates Z: 19 19.784 1.842 0.873 0.719 0.944 0.611 CB 1.174 19 residues pruned to eliminate duplicates Z: 17 22.102 1.724 0.909 0.897 1.000 0.625 CB 1.202 16 residues pruned to eliminate duplicates Z: 16 20.041 1.782 0.795 0.888 1.000 0.867 CB 1.165 16 residues pruned to eliminate duplicates Z: 21 13.327 1.789 0.886 0.687 0.800 0.550 CB 0.930 21 residues pruned to eliminate duplicates Z: 20 12.883 1.708 0.789 0.669 0.842 0.368 CB 0.983 18 residues pruned to eliminate duplicates Z: 17 19.846 1.758 0.796 0.905 0.938 0.750 CB 1.192 17 residues pruned to eliminate duplicates Z: 19 21.047 1.830 0.955 0.799 1.000 0.667 CB 1.068 21 residues pruned to eliminate duplicates Z: 17 21.527 1.728 0.932 0.916 1.000 0.438 CB 1.139 17 residues pruned to eliminate duplicates Z: 9 7.794 1.513 0.610 0.482 1.000 0.625 CB 1.152 6 residues pruned to eliminate duplicates Z: 16 11.305 1.576 0.650 0.758 0.933 0.667 CB 0.956 16 residues pruned to eliminate duplicates Z: 10 6.067 1.614 0.568 0.623 0.889 0.556 CB 0.800 10 residues pruned to eliminate duplicates Z: 10 7.005 1.566 0.453 0.604 1.000 0.556 CB 0.929 10 residues pruned to eliminate duplicates Z: 16 11.440 1.613 0.604 0.659 0.933 0.467 CB 1.056 16 residues pruned to eliminate duplicates Z: 13 8.659 1.617 0.723 0.500 0.833 0.500 CB 1.077 13 residues pruned to eliminate duplicates Z: 16 15.281 1.676 0.798 0.703 0.933 0.667 CB 1.166 17 residues pruned to eliminate duplicates Z: 12 15.988 1.774 0.694 0.875 1.000 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 16 12.600 1.665 0.623 0.694 0.933 0.667 CB 1.080 16 residues pruned to eliminate duplicates Z: 14 13.868 1.678 0.897 0.766 1.000 0.615 CB 0.954 14 residues pruned to eliminate duplicates Z: 15 12.823 1.686 0.709 0.789 1.000 0.571 CB 0.923 15 residues pruned to eliminate duplicates Z: 16 7.476 1.543 0.659 0.494 0.867 0.467 CB 0.875 16 residues pruned to eliminate duplicates Z: 7 3.318 1.726 0.521 0.468 0.833 0.667 CB 0.640 7 residues pruned to eliminate duplicates Z: 11 5.485 1.537 0.464 0.602 0.800 0.300 CB 0.875 11 residues pruned to eliminate duplicates Z: 6 4.771 1.445 0.880 0.704 0.800 0.200 CB 0.816 6 residues pruned to eliminate duplicates Z: 7 3.123 1.409 0.563 0.449 1.000 0.500 CB 0.610 6 residues pruned to eliminate duplicates Z: 10 7.238 1.419 0.738 0.853 1.000 0.667 CB 0.723 Z: 9 6.132 1.478 0.538 0.882 1.000 0.625 CB 0.690 9 residues pruned to eliminate duplicates Z: 10 6.718 1.556 0.380 0.568 1.000 0.556 CB 0.977 18 residues pruned to eliminate duplicates Z: 6 4.864 1.362 0.709 0.669 1.000 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 8 5.602 1.363 1.119 0.798 1.000 0.571 CB 0.564 8 residues pruned to eliminate duplicates Z: 11 3.829 1.547 0.311 0.279 0.800 0.500 CB 0.959 11 residues pruned to eliminate duplicates Z: 10 4.816 1.543 0.267 0.370 0.889 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 7 4.077 1.538 0.169 0.547 1.000 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 9 7.941 1.577 0.653 0.572 0.875 0.500 N 1.148 11 residues pruned to eliminate duplicates Z: 6 2.842 1.276 0.520 0.623 1.000 0.400 CB 0.583 6 residues pruned to eliminate duplicates Z: 12 6.245 1.526 0.370 0.391 0.909 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 20 16.542 1.781 0.628 0.598 0.895 0.526 CB 1.333 20 residues pruned to eliminate duplicates Z: 12 6.070 1.644 0.419 0.295 0.818 0.364 CB 1.207 9 residues pruned to eliminate duplicates Z: 15 9.656 1.581 0.307 0.778 1.000 0.786 CB 0.977 15 residues pruned to eliminate duplicates Z: 17 8.716 1.587 0.582 0.411 0.875 0.750 CB 1.089 20 residues pruned to eliminate duplicates Z: 6 5.109 1.672 0.203 0.827 0.800 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 20 7.396 1.613 0.462 0.338 0.789 0.579 CB 1.087 20 residues pruned to eliminate duplicates Z: 20 11.238 1.718 0.320 0.550 0.895 0.684 CB 1.210 21 residues pruned to eliminate duplicates Z: 9 7.666 1.683 0.185 0.737 0.875 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 23 13.118 1.630 0.596 0.539 0.909 0.636 CB 1.139 23 residues pruned to eliminate duplicates Z: 18 14.607 1.772 0.421 0.581 1.000 0.824 CB 1.302 18 residues pruned to eliminate duplicates Z: 12 11.593 1.601 0.346 0.889 1.000 0.818 CB 1.168 12 residues pruned to eliminate duplicates Z: 23 10.025 1.680 0.473 0.473 0.773 0.591 CB 1.149 23 residues pruned to eliminate duplicates Z: 26 10.291 1.619 0.528 0.407 0.800 0.640 CB 1.147 26 residues pruned to eliminate duplicates Z: 7 4.392 1.581 0.162 0.638 0.833 0.333 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 2.716 1.619 -0.164 0.639 0.833 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 12 9.019 1.577 0.521 0.635 0.909 0.818 CB 1.099 12 residues pruned to eliminate duplicates Z: 12 16.796 1.737 0.658 0.835 1.000 0.636 CB 1.317 14 residues pruned to eliminate duplicates Z: 11 10.679 1.621 0.499 0.900 0.900 0.800 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 9.522 1.590 0.546 0.753 0.909 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 11 12.872 1.645 0.672 0.826 0.900 0.800 CB 1.241 11 residues pruned to eliminate duplicates Z: 14 12.917 1.638 0.651 0.767 0.923 0.769 CB 1.133 14 residues pruned to eliminate duplicates Z: 13 13.876 1.641 0.697 0.738 1.000 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 10.661 1.608 0.684 0.771 1.000 0.818 CB 0.934 12 residues pruned to eliminate duplicates Z: 16 12.835 1.546 0.563 0.652 0.933 0.467 N 1.275 16 residues pruned to eliminate duplicates Z: 7 5.598 1.627 0.169 0.602 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 19 16.471 1.599 0.761 0.888 1.000 0.833 CB 0.994 16 residues pruned to eliminate duplicates Z: 19 14.397 1.602 0.528 0.846 1.000 0.667 CB 1.030 20 residues pruned to eliminate duplicates Z: 17 14.361 1.621 0.546 0.896 1.000 0.688 CB 1.026 17 residues pruned to eliminate duplicates Z: 19 14.830 1.564 0.659 0.852 0.944 0.667 CB 1.055 18 residues pruned to eliminate duplicates Z: 16 9.266 1.631 0.511 0.784 0.867 0.533 CB 0.873 16 residues pruned to eliminate duplicates Z: 15 13.510 1.671 0.815 0.656 0.857 0.429 CB 1.201 15 residues pruned to eliminate duplicates Z: 14 14.165 1.754 0.771 0.763 0.923 0.538 CB 1.085 14 residues pruned to eliminate duplicates Z: 18 13.142 1.679 0.681 0.705 0.941 0.529 CB 0.996 18 residues pruned to eliminate duplicates Z: 20 15.202 1.634 0.557 0.700 1.000 0.579 CB 1.143 20 residues pruned to eliminate duplicates Z: 18 15.225 1.688 0.654 0.818 0.941 0.588 CB 1.066 18 residues pruned to eliminate duplicates Z: 14 13.609 1.719 0.884 0.895 0.923 0.692 CB 0.905 14 residues pruned to eliminate duplicates Z: 19 6.722 1.537 0.463 0.402 0.833 0.444 CB 0.937 19 residues pruned to eliminate duplicates Z: 16 11.833 1.715 0.576 0.797 0.867 0.600 CB 1.005 16 residues pruned to eliminate duplicates Z: 17 11.288 1.615 0.472 0.804 0.938 0.688 CB 0.971 17 residues pruned to eliminate duplicates Z: 14 7.849 1.579 0.566 0.540 0.846 0.538 CB 1.000 14 residues pruned to eliminate duplicates Z: 17 14.103 1.614 0.902 0.833 1.000 0.625 CB 0.861 15 residues pruned to eliminate duplicates Z: 18 16.518 1.564 0.971 0.894 0.941 0.706 CB 0.991 18 residues pruned to eliminate duplicates Z: 8 3.202 1.614 0.386 0.140 0.714 0.286 CB 1.185 Z: 11 8.485 1.703 0.429 0.693 0.800 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 18 9.686 1.595 0.524 0.541 0.882 0.588 CB 1.053 13 residues pruned to eliminate duplicates Z: 11 12.497 1.754 0.448 0.769 1.000 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 13 9.002 1.770 0.375 0.634 0.833 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 11.663 1.730 0.441 0.576 0.923 0.615 CB 1.306 13 residues pruned to eliminate duplicates Z: 10 9.834 1.818 0.361 0.822 0.889 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 15 11.037 1.694 0.580 0.531 0.786 0.500 CB 1.360 15 residues pruned to eliminate duplicates Z: 17 10.835 1.681 0.487 0.498 0.875 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 9 12.696 1.845 0.427 0.780 1.000 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 22 9.519 1.616 0.384 0.473 0.810 0.381 CB 1.179 14 residues pruned to eliminate duplicates Z: 12 10.523 1.740 0.354 0.673 1.000 0.636 CB 1.148 12 residues pruned to eliminate duplicates Z: 26 13.748 1.649 0.539 0.531 0.880 0.600 CB 1.194 60 residues pruned to eliminate duplicates Z: 9 6.852 1.507 0.740 0.725 0.625 0.375 CB 1.207 9 residues pruned to eliminate duplicates Z: 16 5.268 1.481 0.353 0.488 0.733 0.333 CB 0.937 16 residues pruned to eliminate duplicates Z: 9 6.765 1.586 0.313 0.754 1.000 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 8 4.780 1.638 0.543 0.872 0.857 0.857 CB 0.608 8 residues pruned to eliminate duplicates Z: 15 7.583 1.670 0.652 0.530 0.929 0.643 CB 0.768 15 residues pruned to eliminate duplicates Z: 14 7.229 1.741 0.180 0.575 0.923 0.615 CB 0.984 14 residues pruned to eliminate duplicates Z: 15 8.337 1.671 0.492 0.502 1.000 0.643 CB 0.892 15 residues pruned to eliminate duplicates Z: 13 7.694 1.689 0.240 0.569 0.917 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 4.464 1.702 0.508 0.230 0.714 0.286 CB 1.261 Z: 6 4.405 1.598 0.553 0.464 0.600 0.200 CA 1.373 6 residues pruned to eliminate duplicates Z: 6 3.003 1.141 0.292 0.780 1.000 0.200 CB 0.712 6 residues pruned to eliminate duplicates Z: 12 7.527 1.657 0.516 0.533 0.909 0.636 CB 0.962 20 residues pruned to eliminate duplicates Z: 16 10.621 1.795 0.519 0.474 0.800 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 11 13.398 1.908 0.418 0.586 1.000 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 26 13.767 1.817 0.369 0.565 0.920 0.720 CB 1.129 26 residues pruned to eliminate duplicates Z: 22 14.707 1.731 0.649 0.590 0.857 0.524 CB 1.203 22 residues pruned to eliminate duplicates Z: 28 13.595 1.817 0.370 0.584 0.889 0.556 CB 1.090 28 residues pruned to eliminate duplicates Z: 15 17.839 1.979 0.569 0.722 0.929 0.500 CB 1.353 15 residues pruned to eliminate duplicates Z: 17 13.487 1.946 0.606 0.655 0.875 0.625 CB 1.067 17 residues pruned to eliminate duplicates Z: 14 15.669 1.938 0.609 0.716 0.923 0.462 CB 1.241 14 residues pruned to eliminate duplicates Z: 24 17.498 1.892 0.632 0.554 0.957 0.652 CB 1.172 24 residues pruned to eliminate duplicates Z: 25 19.232 1.941 0.808 0.621 0.875 0.542 CB 1.140 25 residues pruned to eliminate duplicates Z: 14 20.897 1.934 1.017 0.742 0.923 0.769 CB 1.296 14 residues pruned to eliminate duplicates Z: 17 14.909 1.939 0.647 0.682 0.875 0.562 CB 1.129 17 residues pruned to eliminate duplicates Z: 37 16.344 1.817 0.533 0.500 0.917 0.528 CB 1.067 37 residues pruned to eliminate duplicates Z: 16 15.525 1.980 0.528 0.747 1.000 0.667 CB 1.062 16 residues pruned to eliminate duplicates Z: 13 14.075 1.954 0.572 0.774 0.917 0.417 CB 1.132 13 residues pruned to eliminate duplicates Z: 11 8.825 1.756 0.432 0.493 0.900 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 11 8.044 1.656 0.506 0.343 0.900 0.500 CA 1.344 11 residues pruned to eliminate duplicates Z: 34 15.337 1.843 0.543 0.492 0.879 0.485 CB 1.077 34 residues pruned to eliminate duplicates Z: 16 14.547 1.815 0.671 0.386 1.000 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 24 16.396 1.784 0.768 0.496 0.913 0.652 CB 1.192 24 residues pruned to eliminate duplicates Z: 29 11.493 1.670 0.808 0.353 0.893 0.429 CB 0.944 29 residues pruned to eliminate duplicates Z: 7 12.444 1.791 0.741 0.674 1.000 0.667 CA 1.388 Z: 8 8.529 1.494 0.604 0.673 1.000 0.571 CA 1.146 6 residues pruned to eliminate duplicates Z: 8 7.833 1.697 0.910 0.450 0.857 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 14 8.504 1.816 0.630 0.228 0.923 0.308 CB 1.186 14 residues pruned to eliminate duplicates Z: 10 8.529 1.493 0.839 0.856 0.889 0.667 CB 0.859 10 residues pruned to eliminate duplicates Z: 9 10.801 1.604 0.728 0.905 0.875 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 10.378 1.604 0.662 0.884 0.875 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 18 17.372 1.668 0.786 0.671 1.000 0.647 CB 1.207 18 residues pruned to eliminate duplicates Z: 9 10.119 1.477 0.639 0.876 1.000 1.000 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 9.306 1.599 0.641 0.863 0.750 0.750 N 1.227 9 residues pruned to eliminate duplicates Z: 10 8.540 1.533 0.547 0.762 0.889 0.778 O 1.070 10 residues pruned to eliminate duplicates Z: 17 10.277 1.603 0.457 0.631 0.875 0.562 CB 1.111 17 residues pruned to eliminate duplicates Z: 20 10.035 1.525 0.771 0.533 0.842 0.316 CB 0.980 20 residues pruned to eliminate duplicates Z: 15 5.682 1.540 0.703 0.259 0.786 0.357 CB 0.971 15 residues pruned to eliminate duplicates Z: 17 8.533 1.505 0.636 0.270 0.938 0.438 CB 1.201 17 residues pruned to eliminate duplicates Z: 18 11.211 1.605 0.494 0.615 0.941 0.588 CB 1.081 18 residues pruned to eliminate duplicates Z: 18 12.551 1.661 0.573 0.632 0.941 0.588 CB 1.093 18 residues pruned to eliminate duplicates Z: 11 4.338 1.683 0.407 0.383 0.800 0.400 CB 0.820 11 residues pruned to eliminate duplicates Z: 8 6.837 1.733 0.516 0.635 0.857 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 11 6.393 1.624 0.538 0.426 0.800 0.600 CB 1.092 11 residues pruned to eliminate duplicates Z: 14 9.130 1.781 0.393 0.549 0.846 0.692 CB 1.149 25 residues pruned to eliminate duplicates Z: 6 2.398 1.120 0.432 0.293 1.000 0.400 N 0.843 Z: 6 5.970 1.699 0.359 0.334 1.000 0.600 N 1.386 6 residues pruned to eliminate duplicates Z: 6 2.069 1.352 0.328 0.279 0.800 0.400 CB 0.827 Z: 8 4.468 1.568 0.236 0.846 1.000 0.857 CB 0.648 Z: 7 4.046 1.450 0.792 0.729 1.000 0.333 CB 0.518 6 residues pruned to eliminate duplicates Z: 8 2.634 1.380 0.568 0.722 0.857 0.429 CB 0.440 8 residues pruned to eliminate duplicates Z: 7 4.447 1.521 0.592 0.755 0.833 0.667 CB 0.717 7 residues pruned to eliminate duplicates Z: 14 15.185 1.633 0.494 0.790 0.923 0.615 O 1.451 10 residues pruned to eliminate duplicates Z: 11 18.391 1.782 0.544 0.892 1.000 0.800 CB 1.519 11 residues pruned to eliminate duplicates Z: 12 9.380 1.617 0.287 0.669 0.909 0.636 N 1.279 11 residues pruned to eliminate duplicates Z: 12 17.304 1.670 0.593 0.860 1.000 0.455 O 1.442 12 residues pruned to eliminate duplicates Z: 9 16.320 1.779 0.704 0.669 1.000 0.500 N 1.627 12 residues pruned to eliminate duplicates Z: 12 17.442 1.728 0.626 0.875 0.909 0.455 O 1.496 12 residues pruned to eliminate duplicates Z: 14 14.911 1.723 0.521 0.754 0.923 0.538 CB 1.364 14 residues pruned to eliminate duplicates Z: 12 4.951 1.632 0.229 0.268 0.818 0.455 CB 1.184 12 residues pruned to eliminate duplicates Z: 21 11.549 1.747 0.252 0.510 0.800 0.550 CB 1.461 40 residues pruned to eliminate duplicates Z: 6 5.007 1.431 0.491 0.431 1.000 0.800 CB 1.127 Z: 12 7.651 1.485 0.441 0.599 0.818 0.455 CA 1.199 Z: 8 10.846 1.804 0.252 0.878 1.000 1.000 CB 1.318 9 residues pruned to eliminate duplicates Z: 9 8.361 1.713 0.217 0.848 0.875 0.750 CB 1.202 9 residues pruned to eliminate duplicates Z: 8 5.143 1.642 0.447 0.712 0.857 0.714 CB 0.788 8 residues pruned to eliminate duplicates Z: 10 5.854 1.625 0.486 0.634 0.778 0.667 CB 0.916 10 residues pruned to eliminate duplicates Z: 10 6.390 1.675 0.520 0.553 0.778 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 10 7.448 1.622 0.379 0.648 1.000 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 19 10.547 1.709 0.451 0.546 0.944 0.667 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 6.954 1.543 0.433 0.738 0.778 0.778 CB 1.088 10 residues pruned to eliminate duplicates Z: 18 9.435 1.638 0.542 0.577 0.882 0.647 CB 0.954 18 residues pruned to eliminate duplicates Z: 15 7.738 1.641 0.371 0.623 0.857 0.500 CB 0.955 15 residues pruned to eliminate duplicates Z: 17 10.629 1.723 0.491 0.500 1.000 0.438 CB 1.034 20 residues pruned to eliminate duplicates Z: 6 6.175 1.526 0.982 0.466 0.800 0.400 CA 1.181 6 residues pruned to eliminate duplicates Z: 19 9.303 1.631 0.411 0.549 0.889 0.611 CB 1.022 19 residues pruned to eliminate duplicates Z: 20 9.362 1.655 0.319 0.553 1.000 0.684 CB 0.935 20 residues pruned to eliminate duplicates Z: 23 11.073 1.683 0.382 0.496 0.955 0.591 CB 1.067 19 residues pruned to eliminate duplicates Z: 8 6.187 1.534 0.369 0.513 0.857 0.429 N 1.283 5 residues pruned to eliminate duplicates Z: 6 3.461 1.769 0.186 0.245 0.800 0.400 CB 1.238 6 residues pruned to eliminate duplicates Z: 18 5.213 1.680 0.336 0.208 0.647 0.235 CB 1.229 21 residues pruned to eliminate duplicates Z: 8 3.358 1.451 -0.113 0.554 1.000 0.429 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 5.605 1.757 0.186 0.324 1.000 0.429 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 6.567 1.606 0.496 0.772 0.800 0.400 O 1.201 6 residues pruned to eliminate duplicates Z: 10 8.249 1.611 0.611 0.562 0.889 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 31 9.339 1.685 0.379 0.297 0.867 0.467 CB 1.062 53 residues pruned to eliminate duplicates Z: 7 7.995 1.677 0.615 0.515 0.833 0.667 CB 1.424 7 residues pruned to eliminate duplicates Z: 10 6.518 1.613 0.742 0.442 0.778 0.667 CB 1.056 10 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 8 E: 7 F: 150 G: 19 H: 15 I: 7 J: 16 K: 12 L: 7 M: 21 N: 6 O: 18 P: 8 Q: 30 R: 6 S: 21 T: 49 CC for partial structure against native data = 34.58 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.434, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1964 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 478 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 31.796 1.910 1.078 0.858 1.000 0.857 CB 1.576 B: 23 15.806 1.934 0.539 0.485 0.864 0.682 CB 1.331 C: 9 19.721 1.852 0.745 0.900 1.000 0.500 CB 1.541 D: 12 13.566 1.656 0.373 0.740 1.000 0.636 CB 1.452 12 residues pruned to eliminate duplicates E: 13 33.123 2.106 0.937 0.911 1.000 0.917 CB 1.662 14 residues pruned to eliminate duplicates F: 14 27.119 1.992 0.640 0.868 1.000 0.769 CA 1.683 14 residues pruned to eliminate duplicates G: 8 6.562 1.648 0.612 0.460 0.714 0.571 O 1.362 H: 14 32.209 1.962 1.129 0.902 0.923 0.615 CB 1.653 14 residues pruned to eliminate duplicates I: 8 7.059 1.751 0.470 0.712 0.714 0.429 CB 1.197 J: 12 8.683 1.825 0.461 0.765 0.818 0.636 CB 0.949 K: 13 11.864 1.837 0.628 0.781 0.750 0.500 CB 1.192 12 residues pruned to eliminate duplicates L: 10 5.864 1.536 0.313 0.697 1.000 0.778 CB 0.810 M: 19 17.072 1.655 0.724 0.740 0.944 0.722 CB 1.204 13 residues pruned to eliminate duplicates N: 12 17.237 1.785 0.952 0.840 1.000 0.727 CB 1.113 O: 15 15.921 1.714 0.557 0.787 0.929 0.714 CB 1.335 15 residues pruned to eliminate duplicates P: 8 8.644 1.614 0.720 0.799 1.000 0.714 CB 0.906 7 residues pruned to eliminate duplicates Q: 35 14.336 1.711 0.765 0.482 0.853 0.353 CB 0.972 R: 15 27.666 1.949 0.926 0.844 0.929 0.643 CB 1.578 15 residues pruned to eliminate duplicates S: 10 11.568 2.013 0.296 0.803 0.889 0.778 CB 1.277 10 residues pruned to eliminate duplicates T: 14 31.677 1.993 0.895 0.907 1.000 0.846 CB 1.654 14 residues pruned to eliminate duplicates U: 11 6.913 1.524 0.264 0.745 0.900 0.300 CB 1.013 V: 11 10.343 1.767 0.395 0.827 0.900 0.900 CB 1.111 W: 17 15.892 1.696 0.749 0.809 0.938 0.562 CB 1.091 19 residues pruned to eliminate duplicates X: 11 13.310 1.910 0.173 0.882 1.000 0.700 CB 1.360 12 residues pruned to eliminate duplicates Y: 7 6.826 1.741 0.024 0.874 0.833 0.833 CB 1.365 Z: 7 5.114 1.553 0.143 0.627 1.000 0.667 CA 1.044 Z: 13 16.910 1.808 0.697 0.879 0.917 0.833 CB 1.259 Z: 14 13.658 1.644 0.574 0.780 1.000 0.538 CB 1.144 Z: 7 17.466 1.834 0.858 0.867 1.000 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 9 8.457 1.772 0.426 0.796 0.875 0.875 CB 1.043 9 residues pruned to eliminate duplicates Z: 10 14.597 1.794 0.653 0.723 0.889 0.778 N 1.509 10 residues pruned to eliminate duplicates Z: 8 9.981 1.734 0.728 0.751 0.714 0.429 N 1.409 7 residues pruned to eliminate duplicates Z: 21 7.160 1.656 0.519 0.388 0.700 0.500 CB 1.024 8 residues pruned to eliminate duplicates Z: 17 22.970 1.752 1.136 0.893 1.000 0.688 CB 1.102 8 residues pruned to eliminate duplicates Z: 11 11.705 1.655 0.505 0.848 0.900 0.900 CB 1.225 11 residues pruned to eliminate duplicates Z: 12 18.066 1.749 0.541 0.882 1.000 1.000 CB 1.462 23 residues pruned to eliminate duplicates Z: 13 12.508 1.582 0.593 0.864 0.917 0.833 CB 1.146 11 residues pruned to eliminate duplicates Z: 11 7.691 1.709 0.506 0.855 0.900 0.800 CB 0.775 11 residues pruned to eliminate duplicates Z: 12 5.688 1.615 0.539 0.308 0.727 0.364 CB 1.175 Z: 12 13.380 1.742 0.591 0.859 1.000 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 8 7.118 1.846 0.352 0.779 0.857 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 13 6.264 1.581 0.419 0.813 0.833 0.667 CB 0.736 18 residues pruned to eliminate duplicates Z: 10 6.950 1.535 0.593 0.394 0.778 0.444 O 1.362 Z: 10 9.219 1.893 0.354 0.490 1.000 0.556 CB 1.211 Z: 7 4.621 1.602 0.456 0.604 0.667 0.667 CB 1.098 Z: 9 8.619 1.582 0.990 0.784 0.750 0.375 CB 1.005 Z: 8 4.397 1.818 0.716 0.852 1.000 0.571 CB 0.394 6 residues pruned to eliminate duplicates Z: 14 23.632 1.910 1.101 0.812 0.923 0.462 CB 1.349 14 residues pruned to eliminate duplicates Z: 11 20.399 1.723 0.788 0.885 1.000 1.000 CB 1.512 11 residues pruned to eliminate duplicates Z: 38 16.558 1.865 0.537 0.588 0.838 0.568 CB 1.042 38 residues pruned to eliminate duplicates Z: 10 10.429 1.685 0.510 0.852 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 11 9.592 1.724 0.347 0.785 0.800 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 6.549 1.738 0.148 0.689 0.818 0.818 CB 1.017 12 residues pruned to eliminate duplicates Z: 14 16.084 1.848 0.625 0.801 0.846 0.615 CB 1.349 15 residues pruned to eliminate duplicates Z: 12 12.734 1.714 0.809 0.839 0.909 0.545 CB 1.017 12 residues pruned to eliminate duplicates Z: 10 9.675 1.728 0.442 0.818 0.889 0.889 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 2.024 1.507 0.305 0.299 0.600 0.600 N 0.960 Z: 18 8.580 1.720 0.511 0.267 0.882 0.529 CB 1.183 17 residues pruned to eliminate duplicates Z: 9 9.874 1.770 0.300 0.835 1.000 0.750 CB 1.137 Z: 12 6.250 1.695 0.433 0.416 0.727 0.545 CB 1.165 Z: 9 10.289 1.676 0.613 0.737 1.000 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 14 3.517 1.398 0.337 0.233 0.692 0.462 CB 1.028 Z: 11 5.025 1.603 0.751 0.329 0.700 0.400 CB 0.975 Z: 14 13.444 1.800 0.481 0.794 1.000 0.846 CB 1.080 14 residues pruned to eliminate duplicates Z: 15 13.535 1.810 0.388 0.881 1.000 0.857 CB 1.043 15 residues pruned to eliminate duplicates Z: 16 5.580 1.761 0.335 0.398 0.867 0.533 CB 0.787 9 residues pruned to eliminate duplicates Z: 10 16.170 1.833 0.859 0.890 1.000 0.889 CB 1.138 10 residues pruned to eliminate duplicates Z: 12 6.717 1.621 0.596 0.442 0.727 0.455 N 1.142 Z: 6 6.241 1.865 0.642 0.542 0.800 0.800 CB 1.093 Z: 10 9.202 1.892 0.358 0.359 1.000 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 8 9.398 1.924 0.673 0.556 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 3.948 1.533 0.330 0.393 0.714 0.429 CB 1.147 Z: 7 5.826 1.712 0.638 0.426 0.833 0.333 CB 1.098 Z: 7 3.497 1.487 0.562 0.276 0.667 0.333 CB 1.188 Z: 14 4.596 1.529 0.496 0.257 0.769 0.462 CB 0.958 Z: 9 4.464 1.260 0.398 0.686 0.875 0.750 CB 0.863 Z: 8 4.993 1.558 0.397 0.441 1.000 0.571 CB 0.922 6 1.654 1.519 0.612 0.765 1.000 1.000 CB 0.239 ? Z: 9 7.088 1.419 0.375 0.766 1.000 0.375 N 1.015 8 residues pruned to eliminate duplicates Z: 10 11.216 1.641 0.738 0.818 0.889 0.667 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 3.772 1.685 0.635 0.517 0.600 0.600 CB 1.003 Z: 6 4.530 1.664 0.300 0.486 0.800 0.600 CB 1.187 Z: 14 15.361 1.712 0.672 0.830 0.923 0.692 CB 1.212 14 residues pruned to eliminate duplicates Z: 7 5.461 1.527 0.229 0.899 1.000 1.000 CB 0.849 Z: 19 7.148 1.598 0.282 0.449 0.944 0.389 CB 0.917 19 residues pruned to eliminate duplicates Z: 11 10.536 1.688 0.263 0.887 0.900 0.800 CB 1.252 11 residues pruned to eliminate duplicates Z: 13 6.772 1.571 0.366 0.512 0.833 0.500 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 9.045 1.817 0.686 0.853 0.857 0.714 CB 0.962 Z: 10 10.278 1.561 0.485 0.758 0.889 0.556 N 1.321 10 residues pruned to eliminate duplicates Z: 8 6.228 1.744 0.265 0.825 1.000 0.714 CB 0.805 8 residues pruned to eliminate duplicates Z: 6 4.200 1.470 0.803 0.606 0.800 0.400 CB 0.801 Z: 17 22.754 1.823 0.968 0.874 1.000 0.750 CB 1.154 17 residues pruned to eliminate duplicates Z: 13 17.881 1.730 1.195 0.935 1.000 0.667 CB 0.947 8 residues pruned to eliminate duplicates Z: 6 6.765 1.535 0.993 0.812 1.000 0.800 CB 0.754 Z: 6 4.137 1.632 0.062 0.531 0.800 0.800 N 1.294 Z: 6 6.215 1.655 0.705 0.678 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 8 5.141 1.721 0.027 0.359 1.000 0.429 CA 1.280 9 residues pruned to eliminate duplicates Z: 9 5.426 1.454 0.239 0.806 0.875 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 13 16.223 1.657 0.750 0.756 1.000 0.583 N 1.286 13 residues pruned to eliminate duplicates Z: 30 21.387 1.848 0.737 0.587 0.862 0.621 CB 1.320 30 residues pruned to eliminate duplicates Z: 9 2.146 1.412 0.178 0.207 0.750 0.250 CB 0.861 Z: 9 9.353 1.791 0.140 0.846 1.000 1.000 CB 1.203 9 residues pruned to eliminate duplicates Z: 13 7.905 1.812 0.534 0.485 0.833 0.583 CB 1.000 Z: 6 6.561 1.649 0.461 0.604 1.000 1.000 CB 1.103 6 residues pruned to eliminate duplicates Z: 8 9.204 1.630 0.846 0.585 0.714 0.571 N 1.492 10 residues pruned to eliminate duplicates Z: 6 5.385 1.470 0.434 0.847 1.000 1.000 CB 0.848 Z: 9 10.917 1.861 0.369 0.778 1.000 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 10.140 1.829 0.652 0.860 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 14 5.765 1.544 0.398 0.491 0.769 0.538 N 0.972 14 residues pruned to eliminate duplicates Z: 12 20.037 1.720 1.076 0.827 0.909 0.727 N 1.402 12 residues pruned to eliminate duplicates Z: 7 5.631 1.734 0.043 0.766 0.833 0.667 O 1.205 Z: 9 4.736 1.601 0.582 0.278 0.625 0.375 N 1.360 Z: 16 16.632 1.783 0.497 0.786 0.933 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 10 4.375 1.461 0.502 0.730 0.889 0.667 CB 0.608 10 residues pruned to eliminate duplicates Z: 6 4.345 1.570 0.621 0.535 1.000 0.400 CB 0.737 Z: 9 5.687 1.589 0.413 0.826 0.875 0.750 CB 0.772 9 residues pruned to eliminate duplicates Z: 16 14.086 1.753 0.519 0.840 1.000 0.667 CB 1.019 16 residues pruned to eliminate duplicates Z: 43 31.225 1.873 0.847 0.664 0.929 0.571 CB 1.289 37 residues pruned to eliminate duplicates Z: 13 4.543 1.553 0.240 0.306 0.750 0.417 CB 1.127 Z: 21 19.276 1.753 0.754 0.819 0.900 0.650 CB 1.181 21 residues pruned to eliminate duplicates Z: 7 14.418 1.733 0.998 0.783 1.000 0.833 CA 1.325 13 residues pruned to eliminate duplicates Z: 9 6.633 1.685 0.922 0.895 0.875 0.625 CB 0.593 Z: 7 2.540 1.399 0.848 0.250 0.500 0.333 N 1.070 Z: 14 4.841 1.503 0.728 0.423 0.923 0.462 CB 0.607 Z: 6 3.793 1.450 0.430 0.441 0.800 0.400 CA 1.087 Z: 7 8.872 1.648 0.890 0.715 0.833 0.833 CA 1.149 6 residues pruned to eliminate duplicates Z: 6 5.620 1.709 0.870 0.830 0.800 0.800 CB 0.739 Z: 14 5.687 1.629 0.457 0.375 0.692 0.538 CB 1.097 6 residues pruned to eliminate duplicates Z: 11 13.428 1.640 0.521 0.909 1.000 1.000 CB 1.208 Z: 12 5.703 1.618 0.352 0.367 0.727 0.455 CB 1.246 Z: 15 3.789 1.575 0.450 0.171 0.643 0.357 CB 1.029 15 residues pruned to eliminate duplicates Z: 9 8.058 1.589 0.226 0.864 1.000 0.875 CB 1.072 7 residues pruned to eliminate duplicates Z: 12 5.334 1.749 0.165 0.379 0.909 0.455 CB 0.987 8 residues pruned to eliminate duplicates Z: 14 5.966 1.633 0.656 0.349 0.692 0.538 CB 1.041 11 residues pruned to eliminate duplicates Z: 8 3.377 1.743 0.379 0.223 0.571 0.286 N 1.284 Z: 17 15.108 1.677 0.714 0.865 1.000 0.500 CB 0.962 21 residues pruned to eliminate duplicates Z: 7 3.855 1.483 0.198 0.543 1.000 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 13 11.474 1.521 0.718 0.736 0.917 0.667 CB 1.119 11 residues pruned to eliminate duplicates Z: 11 5.194 1.726 0.079 0.575 0.800 0.700 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 10.849 1.880 0.255 0.909 1.000 0.875 CB 1.153 9 residues pruned to eliminate duplicates Z: 13 16.401 1.640 0.649 0.845 0.917 0.583 O 1.421 13 residues pruned to eliminate duplicates Z: 6 4.611 1.873 0.431 0.543 1.000 1.000 CB 0.738 Z: 6 5.241 1.457 0.553 0.314 1.000 0.600 CB 1.273 8 0.894 1.230 -0.117 0.418 0.714 0.286 CB 0.475 ? Z: 7 4.486 1.735 0.861 0.328 0.667 0.333 CB 1.028 Z: 7 4.879 1.314 0.415 0.795 0.833 0.833 N 0.993 7 residues pruned to eliminate duplicates Z: 6 6.511 1.548 0.335 0.657 1.000 0.800 CB 1.217 Z: 8 6.312 1.674 0.300 0.798 1.000 1.000 CB 0.845 Z: 12 16.148 1.651 0.567 0.914 1.000 0.909 CB 1.331 11 residues pruned to eliminate duplicates Z: 7 3.134 1.829 0.186 0.770 1.000 0.500 CB 0.465 7 residues pruned to eliminate duplicates Z: 11 19.562 1.824 0.764 0.848 1.000 0.900 CB 1.425 12 residues pruned to eliminate duplicates Z: 6 3.375 1.434 0.763 0.258 0.800 0.400 CB 0.985 Z: 6 11.199 1.768 0.752 0.809 1.000 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 19 7.922 1.505 0.406 0.416 0.889 0.444 CB 1.083 24 residues pruned to eliminate duplicates Z: 6 4.022 1.364 0.483 0.373 1.000 0.600 N 1.019 Z: 9 14.324 1.781 0.604 0.683 1.000 0.625 CB 1.498 Z: 12 10.496 1.596 0.736 0.841 1.000 0.545 CB 0.852 9 residues pruned to eliminate duplicates Z: 7 5.109 1.721 0.809 0.418 0.667 0.667 CB 1.094 Z: 10 4.089 1.486 0.361 0.693 0.889 0.667 CB 0.636 5 residues pruned to eliminate duplicates Z: 18 24.294 1.796 1.026 0.893 0.941 0.765 CB 1.235 18 residues pruned to eliminate duplicates Z: 7 2.915 1.165 0.807 0.397 0.667 0.500 O 0.945 Z: 16 11.300 1.737 0.503 0.444 0.933 0.400 CB 1.269 Z: 10 9.324 1.707 0.479 0.800 0.889 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 7.609 1.544 0.775 0.833 1.000 0.500 CB 0.851 Z: 10 3.814 1.479 0.532 0.469 0.778 0.556 CB 0.745 9 residues pruned to eliminate duplicates Z: 20 18.615 1.758 0.558 0.838 0.895 0.789 CB 1.302 20 residues pruned to eliminate duplicates Z: 6 3.706 1.566 0.651 0.434 1.000 0.800 CB 0.687 6 residues pruned to eliminate duplicates Z: 14 9.734 1.726 0.524 0.649 0.923 0.923 CB 0.968 12 residues pruned to eliminate duplicates Z: 6 2.294 1.380 0.461 0.450 1.000 0.400 CB 0.536 Z: 9 2.405 1.692 0.019 0.151 0.750 0.500 CB 1.011 6 residues pruned to eliminate duplicates Z: 11 8.191 1.685 0.855 0.396 0.700 0.500 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 3.054 1.541 -0.190 0.320 1.000 0.625 CB 1.054 Z: 12 6.042 1.674 0.171 0.438 0.818 0.636 N 1.211 Z: 9 2.306 1.448 0.722 0.437 0.750 0.375 CB 0.465 6 residues pruned to eliminate duplicates Z: 6 4.328 1.576 0.265 0.637 0.800 0.600 CB 1.068 Z: 9 3.134 1.691 0.040 0.349 0.625 0.500 CB 1.187 Z: 20 20.667 1.696 0.549 0.874 1.000 0.684 CB 1.313 20 residues pruned to eliminate duplicates Z: 8 4.462 1.361 0.233 0.902 1.000 0.857 CB 0.717 Z: 12 12.492 1.555 0.801 0.911 1.000 0.636 CB 0.954 12 residues pruned to eliminate duplicates Z: 9 5.935 1.559 0.882 0.792 0.750 0.250 CB 0.738 Z: 15 8.553 1.585 0.275 0.507 0.857 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 3.578 1.477 1.162 0.276 0.800 0.600 CB 0.807 Z: 10 4.144 1.501 0.680 0.176 0.778 0.333 CB 1.042 Z: 10 13.896 1.766 0.668 0.857 1.000 0.889 CB 1.159 10 residues pruned to eliminate duplicates Z: 19 7.459 1.577 0.701 0.429 0.889 0.667 CB 0.794 17 residues pruned to eliminate duplicates Z: 12 3.924 1.549 0.377 0.436 0.727 0.545 CB 0.815 Z: 8 4.057 1.292 0.663 0.777 0.857 0.571 CB 0.653 Z: 11 7.957 1.700 0.254 0.768 0.900 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 6 3.769 1.739 0.391 0.198 0.800 0.400 CB 1.248 11 residues pruned to eliminate duplicates Z: 6 3.389 1.772 0.715 0.769 1.000 0.800 CB 0.393 Z: 6 5.791 1.693 0.191 0.640 1.000 0.400 CB 1.126 Z: 12 5.269 1.732 0.451 0.350 0.727 0.455 CB 1.022 Z: 6 3.257 1.325 0.671 0.490 0.600 0.600 N 1.107 Z: 18 8.755 1.661 0.328 0.479 0.941 0.706 CB 1.044 12 residues pruned to eliminate duplicates Z: 8 3.662 1.740 0.287 0.561 1.000 0.857 CB 0.583 8 residues pruned to eliminate duplicates Z: 11 4.746 1.609 0.724 0.329 0.700 0.500 CB 0.932 11 residues pruned to eliminate duplicates Z: 16 6.279 1.685 0.098 0.307 1.000 0.667 CB 1.086 16 residues pruned to eliminate duplicates Z: 9 5.970 1.285 0.644 0.880 1.000 0.875 CB 0.724 Z: 9 6.061 1.284 0.419 0.882 1.000 0.750 CB 0.851 8 residues pruned to eliminate duplicates Z: 7 2.710 1.461 0.099 0.540 0.833 0.500 N 0.795 Z: 19 8.900 1.775 0.211 0.485 1.000 0.667 CB 0.990 27 residues pruned to eliminate duplicates 6 1.178 1.435 0.277 0.310 0.800 0.400 CB 0.444 ? Z: 7 4.608 1.530 0.447 0.658 0.833 0.833 CB 0.880 Z: 14 14.111 1.691 0.489 0.859 1.000 0.692 CB 1.144 13 residues pruned to eliminate duplicates Z: 12 5.964 1.568 0.306 0.522 0.818 0.636 CB 1.050 10 residues pruned to eliminate duplicates Z: 20 19.850 1.759 0.730 0.872 0.947 0.737 CB 1.151 20 residues pruned to eliminate duplicates Z: 10 7.820 1.720 0.250 0.769 0.778 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 20 4.173 1.471 0.634 0.181 0.632 0.316 CB 0.925 14 residues pruned to eliminate duplicates Z: 9 4.420 1.701 0.248 0.839 0.875 0.750 CB 0.628 10 residues pruned to eliminate duplicates Z: 6 3.494 1.469 0.145 0.704 0.800 0.600 CB 0.964 Z: 6 2.725 1.759 -0.296 0.790 0.800 0.800 CB 0.953 Z: 10 6.864 1.561 0.869 0.444 0.667 0.556 CB 1.247 Z: 8 5.209 1.340 0.606 0.762 0.714 0.571 CB 1.015 8 residues pruned to eliminate duplicates Z: 15 8.178 1.553 0.286 0.525 0.857 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 2.820 1.646 0.581 0.315 0.778 0.667 CB 0.570 10 residues pruned to eliminate duplicates Z: 7 5.016 1.296 0.694 0.470 0.833 0.667 O 1.153 Z: 9 8.634 1.512 0.656 0.895 0.875 0.625 CB 0.999 9 residues pruned to eliminate duplicates Z: 7 4.830 1.462 0.532 0.848 1.000 0.833 CB 0.653 6 residues pruned to eliminate duplicates Z: 17 4.137 1.635 0.483 0.269 0.500 0.312 N 1.109 12 residues pruned to eliminate duplicates Z: 8 2.037 1.304 -0.105 0.358 0.857 0.429 O 0.897 Z: 7 3.392 1.693 0.155 0.485 0.833 0.333 N 0.863 Z: 7 10.300 1.969 0.209 0.700 1.000 1.000 CA 1.472 7 residues pruned to eliminate duplicates Z: 9 5.294 1.535 0.964 0.293 0.750 0.750 CA 1.043 Z: 6 3.870 1.248 0.555 0.642 0.800 0.400 N 0.977 Z: 14 6.493 1.863 0.580 0.207 0.769 0.385 CB 1.125 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.750 1.718 0.568 0.267 0.700 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 5.602 1.239 0.741 0.561 0.875 0.500 CB 0.989 Z: 6 2.571 1.408 0.413 0.309 0.800 0.200 CB 0.893 6 residues pruned to eliminate duplicates Z: 6 4.574 1.496 0.511 0.383 1.000 0.800 N 1.024 Z: 12 21.005 1.752 0.873 0.842 1.000 0.909 CB 1.439 9 residues pruned to eliminate duplicates Z: 17 16.190 1.649 0.724 0.717 0.875 0.688 N 1.337 17 residues pruned to eliminate duplicates Z: 10 18.526 1.829 0.753 0.746 1.000 0.778 CB 1.546 10 residues pruned to eliminate duplicates Z: 8 13.700 1.625 1.064 0.629 1.000 0.429 O 1.368 8 residues pruned to eliminate duplicates Z: 16 12.065 1.700 0.756 0.518 0.800 0.400 N 1.281 16 residues pruned to eliminate duplicates Z: 11 18.979 1.850 1.048 0.803 0.900 0.600 CB 1.351 14 residues pruned to eliminate duplicates Z: 15 16.460 1.628 1.013 0.836 0.929 0.643 CB 1.082 11 residues pruned to eliminate duplicates Z: 15 15.726 1.575 1.019 0.775 0.929 0.643 CB 1.116 15 residues pruned to eliminate duplicates Z: 14 16.673 1.736 0.868 0.701 0.923 0.538 CB 1.287 14 residues pruned to eliminate duplicates Z: 19 13.304 1.735 0.975 0.554 0.722 0.333 CB 1.203 19 residues pruned to eliminate duplicates Z: 9 7.875 1.677 0.882 0.309 0.750 0.375 CB 1.453 9 residues pruned to eliminate duplicates Z: 7 3.574 1.614 0.602 0.140 0.667 0.167 N 1.324 7 residues pruned to eliminate duplicates Z: 9 6.508 1.645 0.729 0.329 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 7 5.485 1.653 0.420 0.442 0.833 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 6.917 1.742 0.671 0.492 0.800 0.600 O 1.339 6 residues pruned to eliminate duplicates Z: 21 15.317 1.718 0.660 0.637 0.850 0.600 CB 1.243 21 residues pruned to eliminate duplicates Z: 6 8.401 1.734 0.338 0.635 1.000 0.600 CB 1.427 6 residues pruned to eliminate duplicates Z: 9 7.984 1.578 0.759 0.545 0.875 0.625 CB 1.112 7 residues pruned to eliminate duplicates Z: 10 4.762 1.468 -0.022 0.792 0.889 0.778 CB 0.962 8 residues pruned to eliminate duplicates 6 1.524 1.548 -0.109 0.737 1.000 0.400 CB 0.400 ? Z: 8 5.451 1.619 0.112 0.911 1.000 1.000 CB 0.811 8 residues pruned to eliminate duplicates Z: 7 4.726 1.569 0.031 0.880 1.000 0.833 CB 0.864 7 residues pruned to eliminate duplicates Z: 6 5.371 1.695 0.220 0.771 1.000 0.600 CB 0.914 6 residues pruned to eliminate duplicates Z: 12 5.677 1.716 0.433 0.200 0.818 0.455 CB 1.217 12 residues pruned to eliminate duplicates Z: 15 8.222 1.689 0.411 0.414 1.000 0.500 CB 1.009 15 residues pruned to eliminate duplicates Z: 10 6.946 1.689 0.511 0.307 0.889 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 24 8.060 1.713 0.277 0.373 1.000 0.565 CB 0.880 24 residues pruned to eliminate duplicates Z: 8 2.424 1.783 0.208 0.330 1.000 0.571 CB 0.512 8 residues pruned to eliminate duplicates Z: 7 3.555 1.829 0.332 0.248 1.000 0.500 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 4.891 1.919 0.465 0.251 0.875 0.375 CB 0.937 9 residues pruned to eliminate duplicates Z: 13 8.137 1.833 0.517 0.270 1.000 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 15 6.470 1.784 0.250 0.270 0.929 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 19 8.425 1.733 0.465 0.346 0.944 0.556 CB 0.979 19 residues pruned to eliminate duplicates 11 1.998 1.850 -0.211 0.339 0.800 0.500 CB 0.645 ? Z: 27 13.641 1.796 0.580 0.493 0.885 0.500 CB 1.073 27 residues pruned to eliminate duplicates Z: 14 16.533 1.971 0.526 0.730 0.923 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 18 11.842 1.896 0.453 0.573 0.882 0.529 CB 1.101 18 residues pruned to eliminate duplicates Z: 17 16.174 1.778 0.665 0.596 0.938 0.688 CB 1.329 17 residues pruned to eliminate duplicates Z: 30 15.567 1.836 0.431 0.500 0.966 0.655 CB 1.139 30 residues pruned to eliminate duplicates Z: 16 17.257 1.797 0.799 0.553 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 14 14.998 1.806 0.661 0.613 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 10 11.330 1.939 0.444 0.832 0.778 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 8 4.353 1.835 0.818 0.545 0.429 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 24 12.408 1.860 0.579 0.581 0.870 0.522 CB 0.936 24 residues pruned to eliminate duplicates Z: 15 15.157 1.898 0.655 0.765 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 29 12.798 1.824 0.451 0.539 0.893 0.429 CB 0.985 47 residues pruned to eliminate duplicates Z: 11 14.961 1.856 0.687 0.634 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 13 11.945 1.897 0.556 0.671 0.917 0.667 CB 1.088 13 residues pruned to eliminate duplicates Z: 14 12.766 1.899 0.675 0.581 0.846 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 12 8.585 1.921 0.280 0.566 0.909 0.727 CB 1.085 12 residues pruned to eliminate duplicates Z: 13 12.980 1.914 0.674 0.601 0.833 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 12 12.402 1.981 0.462 0.634 0.818 0.818 CB 1.392 12 residues pruned to eliminate duplicates Z: 17 11.515 1.891 0.227 0.621 0.875 0.750 CB 1.266 17 residues pruned to eliminate duplicates Z: 21 22.241 1.907 0.954 0.587 0.900 0.450 CB 1.365 21 residues pruned to eliminate duplicates Z: 16 11.841 1.858 0.676 0.573 0.800 0.533 CB 1.144 16 residues pruned to eliminate duplicates Z: 15 11.561 1.728 0.747 0.614 0.786 0.286 CB 1.170 15 residues pruned to eliminate duplicates Z: 22 18.363 1.843 0.926 0.631 0.905 0.476 CB 1.103 22 residues pruned to eliminate duplicates Z: 24 18.809 1.801 0.830 0.642 0.913 0.478 CB 1.142 24 residues pruned to eliminate duplicates Z: 22 22.271 1.928 0.804 0.717 0.905 0.667 CB 1.269 22 residues pruned to eliminate duplicates Z: 15 14.807 1.773 1.082 0.659 0.857 0.357 CB 1.079 15 residues pruned to eliminate duplicates Z: 24 22.558 1.862 0.709 0.684 0.957 0.478 CB 1.305 24 residues pruned to eliminate duplicates Z: 24 21.101 1.850 0.879 0.661 0.913 0.478 CB 1.194 24 residues pruned to eliminate duplicates Z: 23 18.807 1.854 0.681 0.677 0.864 0.591 CB 1.265 23 residues pruned to eliminate duplicates Z: 24 18.763 1.785 0.707 0.658 0.913 0.609 CB 1.214 24 residues pruned to eliminate duplicates Z: 24 14.155 1.732 0.853 0.500 0.826 0.435 CB 1.114 24 residues pruned to eliminate duplicates Z: 22 19.468 1.854 0.817 0.671 0.905 0.381 CB 1.190 22 residues pruned to eliminate duplicates Z: 38 26.510 1.860 0.963 0.675 0.865 0.568 CB 1.174 33 residues pruned to eliminate duplicates Z: 7 7.110 1.352 1.039 0.502 1.000 0.833 N 1.051 7 residues pruned to eliminate duplicates Z: 28 29.510 1.880 0.947 0.635 0.926 0.556 CB 1.477 28 residues pruned to eliminate duplicates Z: 32 23.837 1.770 0.835 0.586 0.871 0.516 CB 1.393 32 residues pruned to eliminate duplicates Z: 33 25.296 1.833 0.907 0.562 0.906 0.625 CB 1.329 33 residues pruned to eliminate duplicates Z: 29 24.857 1.845 0.841 0.603 0.929 0.679 CB 1.350 29 residues pruned to eliminate duplicates Z: 45 35.875 1.902 0.992 0.639 0.932 0.659 CB 1.344 43 residues pruned to eliminate duplicates Z: 14 36.720 2.001 1.122 0.872 1.000 0.615 CB 1.748 17 residues pruned to eliminate duplicates Z: 13 39.073 2.102 1.258 0.930 1.000 0.750 CB 1.662 14 residues pruned to eliminate duplicates Z: 15 33.878 1.984 1.119 0.881 1.000 0.571 CB 1.560 15 residues pruned to eliminate duplicates Z: 47 25.192 1.834 0.952 0.538 0.804 0.457 CB 1.243 47 residues pruned to eliminate duplicates Z: 27 37.416 1.964 1.084 0.659 1.000 0.538 N 1.547 27 residues pruned to eliminate duplicates Z: 43 35.852 1.924 0.947 0.666 0.952 0.500 CB 1.330 43 residues pruned to eliminate duplicates Z: 38 22.486 1.820 0.846 0.526 0.811 0.405 CB 1.322 38 residues pruned to eliminate duplicates Z: 44 31.117 1.878 0.955 0.651 0.884 0.465 CB 1.271 44 residues pruned to eliminate duplicates Z: 44 32.784 1.898 0.853 0.674 0.884 0.512 CB 1.370 44 residues pruned to eliminate duplicates Z: 40 21.283 1.791 0.773 0.445 0.872 0.487 CB 1.303 40 residues pruned to eliminate duplicates Z: 36 27.041 1.849 0.861 0.622 0.886 0.514 CB 1.337 36 residues pruned to eliminate duplicates Z: 17 12.642 1.785 1.112 0.336 0.750 0.250 CB 1.338 14 residues pruned to eliminate duplicates Z: 8 4.105 1.679 0.368 0.488 0.571 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 36 30.774 1.898 1.074 0.578 0.886 0.486 CB 1.384 36 residues pruned to eliminate duplicates Z: 9 5.890 1.753 0.827 0.248 0.625 0.375 CB 1.392 9 residues pruned to eliminate duplicates Z: 45 28.768 1.877 0.840 0.572 0.864 0.614 CB 1.357 45 residues pruned to eliminate duplicates Z: 18 17.462 1.942 0.640 0.752 0.882 0.824 CB 1.203 21 residues pruned to eliminate duplicates Z: 8 9.559 1.802 0.692 0.857 0.714 0.571 CA 1.222 8 residues pruned to eliminate duplicates Z: 50 34.521 1.908 0.786 0.682 0.918 0.592 CB 1.333 50 residues pruned to eliminate duplicates Z: 31 20.550 1.865 0.685 0.658 0.933 0.733 CB 1.104 31 residues pruned to eliminate duplicates Z: 9 4.142 1.645 0.431 0.361 0.750 0.125 CB 0.964 9 residues pruned to eliminate duplicates Z: 11 8.279 1.857 0.570 0.714 0.900 0.700 CB 0.822 11 residues pruned to eliminate duplicates Z: 14 8.150 1.882 0.457 0.603 0.846 0.538 CB 0.883 14 residues pruned to eliminate duplicates Z: 33 24.041 1.926 0.613 0.673 0.844 0.594 CB 1.381 33 residues pruned to eliminate duplicates Z: 10 15.265 2.018 0.849 0.802 0.889 0.889 CB 1.178 10 residues pruned to eliminate duplicates Z: 25 13.909 1.922 0.381 0.681 0.875 0.792 CB 1.034 25 residues pruned to eliminate duplicates Z: 15 8.840 1.862 0.608 0.663 0.786 0.500 CB 0.863 15 residues pruned to eliminate duplicates Z: 11 10.433 1.931 0.483 0.796 0.800 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 24 13.807 1.922 0.459 0.693 0.870 0.652 CB 0.990 24 residues pruned to eliminate duplicates Z: 22 15.380 1.947 0.398 0.714 0.905 0.714 CB 1.122 22 residues pruned to eliminate duplicates Z: 24 13.417 1.929 0.478 0.692 0.826 0.739 CB 0.996 24 residues pruned to eliminate duplicates Z: 39 17.680 1.903 0.522 0.582 0.842 0.632 CB 1.086 39 residues pruned to eliminate duplicates Z: 35 20.718 1.973 0.676 0.535 0.941 0.706 CB 1.103 45 residues pruned to eliminate duplicates Z: 14 9.967 1.607 0.753 0.727 0.846 0.538 CB 0.945 14 residues pruned to eliminate duplicates Z: 23 11.095 1.805 0.560 0.580 0.818 0.545 CB 0.951 23 residues pruned to eliminate duplicates Z: 14 12.224 1.932 0.552 0.543 0.923 0.462 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 10.320 1.913 0.542 0.511 0.846 0.462 CB 1.134 14 residues pruned to eliminate duplicates Z: 22 14.408 1.967 0.591 0.436 0.857 0.571 CB 1.252 22 residues pruned to eliminate duplicates Z: 14 10.039 1.781 0.552 0.575 0.769 0.538 CB 1.218 14 residues pruned to eliminate duplicates Z: 26 13.113 1.909 0.601 0.592 0.880 0.400 CB 0.893 26 residues pruned to eliminate duplicates Z: 22 15.077 1.975 0.608 0.427 0.857 0.571 CB 1.304 22 residues pruned to eliminate duplicates Z: 22 13.409 1.960 0.647 0.462 0.762 0.619 CB 1.236 22 residues pruned to eliminate duplicates Z: 25 12.984 1.921 0.512 0.437 0.875 0.542 CB 1.113 25 residues pruned to eliminate duplicates Z: 13 8.558 1.944 0.616 0.313 0.833 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 32 18.447 1.950 0.534 0.553 0.935 0.613 CB 1.124 32 residues pruned to eliminate duplicates Z: 39 23.244 1.940 0.637 0.559 0.921 0.500 CB 1.217 39 residues pruned to eliminate duplicates Z: 35 18.029 1.892 0.677 0.513 0.853 0.500 CB 1.128 35 residues pruned to eliminate duplicates Z: 13 9.287 1.918 0.342 0.284 0.917 0.500 CB 1.449 13 residues pruned to eliminate duplicates Z: 12 10.973 1.997 0.582 0.267 1.000 0.636 CB 1.365 14 residues pruned to eliminate duplicates Z: 7 6.319 1.858 0.136 0.573 1.000 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 17 10.733 1.750 0.546 0.624 0.812 0.500 CB 1.086 17 residues pruned to eliminate duplicates Z: 10 5.179 1.909 0.030 0.390 0.778 0.444 CB 1.268 11 residues pruned to eliminate duplicates Z: 14 15.480 1.719 0.717 0.859 1.000 0.538 CB 1.071 17 residues pruned to eliminate duplicates Z: 16 13.577 1.717 0.752 0.850 1.000 0.733 CB 0.863 16 residues pruned to eliminate duplicates Z: 19 16.415 1.836 0.734 0.741 1.000 0.722 CB 0.979 16 residues pruned to eliminate duplicates Z: 15 11.954 1.694 0.712 0.862 0.857 0.500 CB 0.943 15 residues pruned to eliminate duplicates Z: 19 17.582 1.839 0.727 0.753 1.000 0.833 CB 1.042 19 residues pruned to eliminate duplicates Z: 17 16.082 1.738 0.751 0.870 1.000 0.625 CB 0.965 17 residues pruned to eliminate duplicates Z: 9 12.103 1.869 0.896 0.773 0.875 0.750 CB 1.084 9 residues pruned to eliminate duplicates Z: 11 15.241 1.810 1.178 0.916 1.000 1.000 CB 0.863 11 residues pruned to eliminate duplicates Z: 18 15.836 1.854 0.605 0.783 1.000 0.706 CB 1.006 18 residues pruned to eliminate duplicates Z: 19 15.995 1.828 0.819 0.739 0.944 0.722 CB 0.969 19 residues pruned to eliminate duplicates Z: 16 14.580 1.742 0.784 0.872 0.933 0.800 CB 0.946 16 residues pruned to eliminate duplicates Z: 18 16.570 1.845 0.807 0.764 0.941 0.824 CB 1.013 18 residues pruned to eliminate duplicates Z: 17 16.619 1.732 0.925 0.883 1.000 0.562 CB 0.901 17 residues pruned to eliminate duplicates Z: 13 4.460 1.449 0.449 0.324 0.750 0.250 CB 0.993 10 residues pruned to eliminate duplicates Z: 7 5.075 1.567 0.530 0.784 1.000 0.667 CB 0.673 16 residues pruned to eliminate duplicates Z: 8 7.712 1.684 0.764 0.856 0.857 0.714 CB 0.844 8 residues pruned to eliminate duplicates Z: 11 12.620 1.670 0.871 0.691 1.000 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 14 6.751 1.443 0.554 0.517 1.000 0.385 CB 0.820 14 residues pruned to eliminate duplicates Z: 9 14.508 1.631 0.925 0.813 1.000 0.750 CB 1.244 14 residues pruned to eliminate duplicates Z: 13 13.949 1.565 1.160 0.793 1.000 0.583 CB 0.922 10 residues pruned to eliminate duplicates Z: 13 12.999 1.589 0.953 0.832 1.000 0.750 CB 0.908 13 residues pruned to eliminate duplicates Z: 12 12.260 1.571 1.063 0.795 1.000 0.455 CB 0.881 12 residues pruned to eliminate duplicates Z: 10 7.814 1.481 0.663 0.590 1.000 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 12 9.766 1.509 0.653 0.637 1.000 0.545 CB 1.038 12 residues pruned to eliminate duplicates Z: 8 4.083 1.528 0.196 0.527 0.857 0.571 N 0.959 Z: 8 5.111 1.434 0.433 0.543 1.000 0.571 CB 0.901 6 residues pruned to eliminate duplicates Z: 13 9.746 1.683 0.138 0.709 0.917 0.750 CB 1.326 33 residues pruned to eliminate duplicates Z: 9 11.419 1.743 0.581 0.585 1.000 0.750 O 1.351 9 residues pruned to eliminate duplicates Z: 17 9.831 1.662 0.319 0.477 0.875 0.688 CB 1.311 16 residues pruned to eliminate duplicates Z: 11 14.215 1.743 0.407 0.889 1.000 0.800 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 12.023 1.559 0.431 0.917 1.000 0.833 CB 1.098 13 residues pruned to eliminate duplicates Z: 12 7.934 1.521 0.663 0.466 0.818 0.273 N 1.197 12 residues pruned to eliminate duplicates Z: 15 8.168 1.678 0.249 0.593 0.786 0.643 N 1.213 15 residues pruned to eliminate duplicates Z: 12 11.798 1.596 0.721 0.640 0.909 0.636 CB 1.250 10 residues pruned to eliminate duplicates Z: 12 14.467 1.631 0.428 0.885 1.000 0.818 CB 1.351 13 residues pruned to eliminate duplicates Z: 10 10.803 1.651 0.775 0.824 1.000 0.556 CB 0.929 10 residues pruned to eliminate duplicates Z: 13 11.507 1.611 0.779 0.731 0.917 0.917 CB 1.027 13 residues pruned to eliminate duplicates Z: 12 9.714 1.605 0.697 0.587 0.909 0.545 CB 1.089 10 residues pruned to eliminate duplicates Z: 11 13.866 1.651 0.629 0.861 1.000 0.900 CB 1.198 13 residues pruned to eliminate duplicates Z: 11 11.738 1.571 0.720 0.855 1.000 0.800 CB 1.013 11 residues pruned to eliminate duplicates Z: 16 12.228 1.604 0.603 0.649 0.933 0.600 CB 1.145 16 residues pruned to eliminate duplicates Z: 13 13.813 1.614 0.690 0.831 0.833 0.667 CB 1.318 12 residues pruned to eliminate duplicates Z: 12 11.358 1.608 0.633 0.889 0.909 0.727 CB 1.033 12 residues pruned to eliminate duplicates Z: 16 12.207 1.621 0.562 0.612 0.867 0.400 CB 1.291 16 residues pruned to eliminate duplicates Z: 19 10.602 1.510 0.654 0.507 0.889 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 12 6.082 1.442 0.531 0.501 0.818 0.545 N 1.014 12 residues pruned to eliminate duplicates Z: 21 13.989 1.650 0.514 0.626 0.800 0.550 CB 1.390 17 residues pruned to eliminate duplicates Z: 11 14.534 1.699 0.588 0.809 1.000 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 6 4.477 1.528 0.315 0.593 0.800 0.800 CB 1.140 Z: 18 15.799 1.580 0.740 0.832 1.000 0.647 CB 1.046 19 residues pruned to eliminate duplicates Z: 17 16.010 1.647 0.552 0.856 1.000 0.688 CB 1.155 17 residues pruned to eliminate duplicates Z: 17 12.547 1.616 0.430 0.816 0.938 0.625 CB 1.101 17 residues pruned to eliminate duplicates Z: 9 7.855 1.686 0.295 0.657 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 7.756 1.703 0.301 0.716 1.000 0.333 CB 1.176 7 residues pruned to eliminate duplicates Z: 11 8.259 1.642 0.434 0.669 0.900 0.200 CB 1.054 11 residues pruned to eliminate duplicates Z: 16 11.579 1.681 0.493 0.626 0.933 0.533 CB 1.133 16 residues pruned to eliminate duplicates Z: 13 16.619 1.709 0.696 0.797 1.000 0.750 CB 1.276 13 residues pruned to eliminate duplicates Z: 12 16.374 1.814 0.618 0.859 1.000 0.909 CB 1.238 12 residues pruned to eliminate duplicates Z: 12 12.626 1.763 0.486 0.848 1.000 0.818 CB 1.078 12 residues pruned to eliminate duplicates Z: 15 11.910 1.692 0.639 0.710 0.786 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 17 14.792 1.722 0.571 0.767 0.938 0.812 CB 1.150 15 residues pruned to eliminate duplicates Z: 7 8.763 1.658 0.886 0.749 0.833 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 14 4.462 1.702 0.514 0.555 0.462 0.231 CB 0.987 14 residues pruned to eliminate duplicates Z: 7 9.039 1.617 0.779 0.721 1.000 0.833 CA 1.051 7 residues pruned to eliminate duplicates Z: 13 12.927 1.524 0.794 0.660 1.000 0.833 CB 1.177 11 residues pruned to eliminate duplicates Z: 16 11.454 1.575 0.871 0.820 0.867 0.733 CB 0.877 17 residues pruned to eliminate duplicates Z: 17 14.912 1.609 0.968 0.805 0.938 0.625 CB 0.962 17 residues pruned to eliminate duplicates Z: 14 7.041 1.518 0.527 0.412 0.769 0.538 CA 1.201 12 residues pruned to eliminate duplicates Z: 7 5.156 1.527 0.649 0.472 0.833 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 19 9.621 1.782 0.446 0.223 0.889 0.389 CB 1.369 18 residues pruned to eliminate duplicates Z: 6 6.073 1.665 0.211 0.760 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 15 6.391 1.554 0.746 0.359 0.714 0.357 CB 1.027 15 residues pruned to eliminate duplicates Z: 6 3.436 1.569 0.104 0.800 0.800 0.400 CB 0.852 6 residues pruned to eliminate duplicates Z: 11 6.653 1.492 0.323 0.703 0.900 0.400 N 0.985 11 residues pruned to eliminate duplicates Z: 10 6.219 1.483 0.410 0.808 0.778 0.556 CB 0.974 10 residues pruned to eliminate duplicates Z: 10 9.585 1.481 0.573 0.848 1.000 0.556 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 10.515 1.404 0.712 0.895 1.000 0.889 CB 1.046 10 residues pruned to eliminate duplicates Z: 10 8.515 1.418 0.432 0.835 1.000 0.667 CB 1.046 10 residues pruned to eliminate duplicates 6 0.692 1.237 0.772 0.134 0.400 0.400 CB 0.557 ? Z: 19 8.584 1.442 0.541 0.564 0.833 0.500 N 1.027 11 residues pruned to eliminate duplicates Z: 7 4.851 1.509 0.299 0.826 1.000 0.500 CB 0.762 6 residues pruned to eliminate duplicates Z: 6 4.112 1.450 0.365 0.713 0.800 0.800 CB 0.958 6 residues pruned to eliminate duplicates Z: 8 5.054 1.437 0.543 0.622 0.857 0.429 CB 0.896 7 residues pruned to eliminate duplicates Z: 7 2.971 1.453 0.807 0.808 1.000 0.500 CB 0.353 5 residues pruned to eliminate duplicates Z: 9 15.760 1.890 0.486 0.894 0.875 0.625 N 1.627 9 residues pruned to eliminate duplicates Z: 18 9.426 1.614 0.517 0.479 0.824 0.529 CB 1.158 15 residues pruned to eliminate duplicates Z: 9 16.445 1.809 0.880 0.807 1.000 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 27 15.689 1.821 0.391 0.560 0.962 0.615 CB 1.191 29 residues pruned to eliminate duplicates Z: 9 13.388 1.817 0.746 0.828 0.875 0.625 N 1.284 9 residues pruned to eliminate duplicates Z: 26 17.765 1.823 0.576 0.557 1.000 0.520 CB 1.171 37 residues pruned to eliminate duplicates Z: 9 11.918 1.748 1.192 0.710 0.750 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 25 15.729 1.838 0.626 0.523 1.000 0.667 CB 1.050 25 residues pruned to eliminate duplicates Z: 6 3.907 1.613 0.093 0.399 1.000 0.800 CA 1.103 6 residues pruned to eliminate duplicates Z: 24 10.597 1.737 0.396 0.422 0.957 0.739 CB 1.033 24 residues pruned to eliminate duplicates Z: 25 12.737 1.782 0.305 0.475 0.958 0.792 CB 1.197 24 residues pruned to eliminate duplicates Z: 11 6.958 1.633 0.114 0.804 0.900 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 23 12.362 1.842 0.415 0.485 0.864 0.545 CB 1.189 23 residues pruned to eliminate duplicates Z: 29 12.332 1.733 0.425 0.535 0.857 0.607 CB 1.064 25 residues pruned to eliminate duplicates Z: 9 11.605 1.776 0.444 0.874 1.000 0.750 CB 1.165 Z: 10 11.023 1.760 0.291 0.894 1.000 0.778 CB 1.159 19 residues pruned to eliminate duplicates Z: 11 9.966 1.731 0.221 0.897 1.000 0.800 CB 1.067 11 residues pruned to eliminate duplicates Z: 23 9.291 1.741 0.327 0.473 0.864 0.545 CB 1.020 23 residues pruned to eliminate duplicates Z: 22 11.907 1.788 0.406 0.611 0.905 0.810 CB 1.029 21 residues pruned to eliminate duplicates Z: 12 10.232 1.580 0.664 0.786 1.000 0.727 CB 0.913 10 residues pruned to eliminate duplicates Z: 14 12.512 1.530 0.637 0.855 1.000 0.615 CB 1.023 14 residues pruned to eliminate duplicates Z: 12 13.208 1.693 0.669 0.867 0.909 0.818 CB 1.134 13 residues pruned to eliminate duplicates Z: 11 12.558 1.714 0.688 0.829 0.900 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 10 7.802 1.545 0.817 0.844 0.889 0.667 CB 0.775 9 residues pruned to eliminate duplicates Z: 11 6.259 1.665 0.280 0.663 0.800 0.500 CB 0.998 11 residues pruned to eliminate duplicates Z: 12 10.046 1.597 0.492 0.765 0.909 0.545 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 10.071 1.553 0.654 0.764 0.909 0.455 CB 1.029 12 residues pruned to eliminate duplicates Z: 16 5.914 1.662 0.300 0.396 0.733 0.333 CB 1.075 16 residues pruned to eliminate duplicates Z: 19 9.713 1.663 0.484 0.481 0.944 0.500 CB 1.001 18 residues pruned to eliminate duplicates Z: 14 8.938 1.592 0.494 0.612 0.923 0.692 CB 1.015 14 residues pruned to eliminate duplicates Z: 25 7.721 1.611 0.301 0.501 0.875 0.500 CB 0.859 25 residues pruned to eliminate duplicates Z: 22 11.423 1.710 0.317 0.469 0.952 0.619 CB 1.200 33 residues pruned to eliminate duplicates 7 1.949 1.531 0.103 0.442 0.500 0.167 CB 1.000 ? Z: 8 2.833 1.480 0.315 0.545 0.571 0.429 CB 0.921 Z: 16 8.002 1.445 0.206 0.819 0.933 0.733 CB 0.963 24 residues pruned to eliminate duplicates Z: 6 4.873 1.636 0.273 0.512 0.800 0.000 CB 1.293 Z: 9 9.707 1.662 0.491 0.661 0.875 0.375 CB 1.364 15 residues pruned to eliminate duplicates Z: 9 6.342 1.787 0.268 0.537 0.750 0.375 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 8.455 1.717 0.394 0.665 0.750 0.625 CB 1.429 Z: 9 12.409 1.746 0.515 0.798 0.875 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 8 9.732 1.777 0.499 0.715 0.857 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 10 7.337 1.728 0.349 0.546 0.778 0.333 CB 1.289 10 residues pruned to eliminate duplicates Z: 12 7.843 1.717 0.440 0.540 0.818 0.455 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 5.831 1.690 0.409 0.642 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 9 7.682 1.573 0.542 0.812 0.875 0.625 CB 0.976 5 residues pruned to eliminate duplicates Z: 8 6.523 1.543 0.702 0.876 0.857 0.857 CB 0.796 8 residues pruned to eliminate duplicates Z: 13 14.121 1.657 0.604 0.718 1.000 0.833 N 1.259 18 residues pruned to eliminate duplicates Z: 14 11.930 1.607 0.492 0.722 1.000 0.538 N 1.130 15 residues pruned to eliminate duplicates Z: 11 11.332 1.778 0.362 0.767 1.000 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 26 15.230 1.768 0.650 0.516 0.840 0.600 CB 1.223 29 residues pruned to eliminate duplicates Z: 12 11.665 1.722 0.629 0.760 0.909 0.545 CB 1.094 12 residues pruned to eliminate duplicates Z: 11 13.028 1.752 0.633 0.822 1.000 0.900 CB 1.089 11 residues pruned to eliminate duplicates Z: 15 13.116 1.773 0.595 0.479 0.929 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 21 11.451 1.672 0.531 0.445 0.850 0.600 CB 1.245 14 residues pruned to eliminate duplicates Z: 11 12.263 1.765 0.627 0.697 0.900 0.800 CB 1.254 11 residues pruned to eliminate duplicates Z: 21 12.184 1.661 0.356 0.546 0.900 0.650 CB 1.285 48 residues pruned to eliminate duplicates Z: 11 9.311 1.850 0.281 0.742 0.900 0.800 CB 1.111 11 residues pruned to eliminate duplicates Z: 26 9.847 1.590 0.323 0.500 0.800 0.560 CB 1.170 26 residues pruned to eliminate duplicates Z: 7 4.957 1.439 0.191 0.671 1.000 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 22 10.331 1.652 0.295 0.408 0.952 0.524 CB 1.219 22 residues pruned to eliminate duplicates Z: 17 5.977 1.517 0.305 0.395 0.750 0.312 CB 1.124 17 residues pruned to eliminate duplicates Z: 11 4.570 1.544 0.179 0.503 0.900 0.700 CB 0.879 Z: 8 6.476 1.322 0.388 0.902 1.000 0.857 CB 0.952 19 residues pruned to eliminate duplicates Z: 11 7.612 1.360 0.371 0.906 1.000 0.800 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 5.083 1.336 0.329 0.701 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 6.929 1.331 0.474 0.863 1.000 0.875 CB 0.917 9 residues pruned to eliminate duplicates Z: 8 6.417 1.331 0.587 0.838 0.857 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 5.520 1.584 0.755 0.526 0.571 0.429 CB 1.280 6 residues pruned to eliminate duplicates Z: 7 4.167 1.316 0.550 0.465 0.833 0.667 CA 1.037 7 residues pruned to eliminate duplicates Z: 8 7.630 1.682 0.629 0.529 0.714 0.571 O 1.432 8 residues pruned to eliminate duplicates Z: 13 5.492 1.564 0.507 0.277 0.667 0.333 CB 1.298 13 residues pruned to eliminate duplicates 381 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 17 F: 81 G: 19 H: 13 I: 7 J: 19 K: 6 L: 23 M: 52 N: 18 O: 10 P: 33 Q: 11 R: 40 S: 7 CC for partial structure against native data = 31.54 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.437, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1966 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.830 1.958 0.667 0.824 1.000 0.833 CB 1.257 B: 32 17.182 1.950 0.383 0.581 0.935 0.645 CB 1.132 C: 10 14.004 1.704 0.741 0.871 0.889 0.556 N 1.291 D: 13 13.273 1.808 0.448 0.780 0.917 0.667 CB 1.247 E: 12 14.462 1.838 0.325 0.878 0.909 0.909 CB 1.429 11 residues pruned to eliminate duplicates F: 15 23.979 1.920 0.851 0.823 0.929 0.714 CB 1.468 13 residues pruned to eliminate duplicates G: 14 19.421 1.817 0.591 0.817 0.923 0.769 N 1.532 H: 12 15.050 1.860 0.311 0.860 1.000 0.909 CB 1.368 12 residues pruned to eliminate duplicates I: 16 18.193 1.796 0.556 0.818 0.933 0.733 CB 1.366 J: 17 14.630 1.711 0.527 0.790 0.875 0.625 CB 1.241 17 residues pruned to eliminate duplicates K: 13 12.416 1.727 0.608 0.782 0.833 0.583 CB 1.208 13 residues pruned to eliminate duplicates L: 7 4.344 1.616 0.197 0.421 0.833 0.333 O 1.194 M: 37 18.939 1.866 0.488 0.541 0.917 0.694 CB 1.191 33 residues pruned to eliminate duplicates N: 16 18.410 1.825 0.625 0.818 0.933 0.533 CB 1.303 13 residues pruned to eliminate duplicates O: 18 18.581 1.755 0.534 0.855 1.000 0.882 CB 1.236 16 residues pruned to eliminate duplicates P: 16 18.730 1.684 0.766 0.770 0.933 0.733 CB 1.371 15 residues pruned to eliminate duplicates Q: 14 15.600 1.784 0.496 0.734 0.923 0.462 O 1.424 14 residues pruned to eliminate duplicates R: 11 15.383 2.000 0.282 0.902 1.000 0.900 CB 1.353 11 residues pruned to eliminate duplicates S: 9 14.186 1.815 0.532 0.821 1.000 0.375 N 1.365 8 residues pruned to eliminate duplicates T: 14 19.528 1.934 0.699 0.826 0.923 0.692 CB 1.347 14 residues pruned to eliminate duplicates U: 11 21.104 1.946 0.593 0.897 1.000 0.900 N 1.541 11 residues pruned to eliminate duplicates 6 1.610 1.134 0.783 0.271 0.600 0.400 C 0.770 ? V: 9 6.585 1.702 0.079 0.518 0.875 0.500 CB 1.423 W: 13 10.044 1.614 0.737 0.804 0.917 0.417 CB 0.866 X: 6 6.301 1.551 0.168 0.773 1.000 0.400 N 1.222 7 residues pruned to eliminate duplicates Y: 17 14.214 1.701 0.497 0.857 0.938 0.688 CB 1.097 16 residues pruned to eliminate duplicates Z: 8 4.291 1.632 0.401 0.747 0.714 0.714 CB 0.796 8 residues pruned to eliminate duplicates Z: 6 8.275 1.747 0.604 0.843 1.000 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 12 17.920 1.901 0.401 0.880 1.000 0.909 CB 1.470 12 residues pruned to eliminate duplicates Z: 15 25.164 1.967 0.828 0.842 1.000 0.786 CB 1.394 15 residues pruned to eliminate duplicates Z: 14 4.353 1.711 0.000 0.320 0.692 0.462 N 1.244 Z: 10 12.532 1.985 0.483 0.893 0.889 0.889 CB 1.145 10 residues pruned to eliminate duplicates Z: 13 13.328 1.689 0.464 0.830 0.917 0.750 CB 1.276 13 residues pruned to eliminate duplicates Z: 12 11.238 1.602 0.763 0.859 0.909 0.727 CB 0.971 Z: 14 20.108 1.969 0.585 0.798 0.923 0.615 CB 1.491 15 residues pruned to eliminate duplicates Z: 7 4.021 1.617 0.601 0.324 0.667 0.667 N 1.154 Z: 21 22.054 1.718 0.857 0.862 1.000 0.800 CB 1.135 18 residues pruned to eliminate duplicates Z: 16 16.016 1.871 0.557 0.750 0.933 0.400 CB 1.217 16 residues pruned to eliminate duplicates Z: 16 26.288 1.823 1.190 0.809 0.933 0.667 N 1.392 17 residues pruned to eliminate duplicates 11 1.941 1.455 0.429 0.259 0.800 0.600 CB 0.486 ? Z: 11 9.841 1.490 0.744 0.801 0.800 0.600 CB 1.151 Z: 11 6.282 1.789 0.572 0.294 0.800 0.300 CB 1.111 Z: 7 6.750 1.944 0.740 0.829 0.833 0.667 CB 0.736 Z: 12 10.694 1.610 0.801 0.872 1.000 0.636 CB 0.811 12 residues pruned to eliminate duplicates Z: 10 13.860 1.928 0.439 0.901 1.000 1.000 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 7.671 1.556 0.789 0.620 0.833 0.833 CB 1.205 Z: 9 2.931 1.458 0.245 0.350 0.625 0.375 CB 1.075 Z: 16 14.301 1.759 0.406 0.847 1.000 0.667 CB 1.109 16 residues pruned to eliminate duplicates Z: 8 7.050 1.615 0.638 0.489 0.714 0.714 O 1.427 Z: 8 4.726 1.475 0.481 0.552 0.714 0.429 CB 1.088 Z: 8 8.709 1.576 0.568 0.809 1.000 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 14 23.623 1.947 0.528 0.889 1.000 1.000 CA 1.586 14 residues pruned to eliminate duplicates Z: 6 2.320 1.372 0.263 0.593 0.800 0.600 CB 0.685 Z: 14 19.658 1.820 0.654 0.890 0.923 0.846 N 1.412 14 residues pruned to eliminate duplicates 6 1.191 1.365 -0.184 0.344 0.600 0.400 N 0.945 ? Z: 13 8.091 1.918 0.384 0.514 0.917 0.750 CB 0.947 13 residues pruned to eliminate duplicates Z: 7 4.152 1.656 0.394 0.365 0.667 0.500 N 1.273 Z: 6 8.216 1.827 0.613 0.592 0.800 0.800 CA 1.428 Z: 9 5.513 1.801 0.543 0.294 0.750 0.625 CB 1.178 Z: 15 14.094 1.784 0.850 0.916 1.000 0.857 CB 0.807 Z: 11 8.844 1.715 0.369 0.808 1.000 0.800 CB 0.910 Z: 16 23.459 1.844 1.051 0.890 0.933 0.600 CB 1.234 15 residues pruned to eliminate duplicates Z: 7 6.092 1.583 0.616 0.493 0.833 0.333 N 1.175 Z: 7 7.795 1.537 0.699 0.594 0.833 0.667 O 1.337 8 residues pruned to eliminate duplicates Z: 10 10.102 1.819 0.408 0.840 1.000 0.778 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 4.469 1.607 0.966 0.292 0.750 0.500 CB 0.842 Z: 7 4.061 1.261 0.701 0.775 1.000 0.833 N 0.606 Z: 7 2.735 1.689 0.033 0.810 0.833 0.500 CB 0.586 Z: 6 2.256 1.609 -0.066 0.471 0.600 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 22 10.130 1.761 0.458 0.432 0.857 0.619 CB 1.078 10 residues pruned to eliminate duplicates Z: 10 5.558 1.738 0.174 0.888 1.000 1.000 CB 0.654 Z: 9 10.719 1.573 0.689 0.840 1.000 0.625 CB 1.065 Z: 10 11.438 1.682 0.419 0.767 1.000 0.444 CB 1.261 12 residues pruned to eliminate duplicates Z: 10 6.487 1.552 0.457 0.497 0.778 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 9 5.610 1.412 0.746 0.859 0.875 0.750 CB 0.677 Z: 9 6.300 1.512 0.219 0.702 1.000 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 33 13.374 1.811 0.507 0.509 0.844 0.500 CB 1.017 34 residues pruned to eliminate duplicates Z: 6 2.145 1.305 0.725 0.431 0.800 0.600 N 0.572 Z: 17 23.469 1.878 0.947 0.773 0.875 0.562 CB 1.440 17 residues pruned to eliminate duplicates Z: 9 9.126 1.602 0.332 0.882 1.000 0.875 CB 1.094 Z: 14 14.048 1.650 0.762 0.823 1.000 0.769 CB 1.013 16 residues pruned to eliminate duplicates Z: 9 16.385 1.830 1.562 0.874 1.000 0.750 CB 0.899 9 residues pruned to eliminate duplicates Z: 19 22.503 1.842 0.820 0.875 1.000 0.833 CB 1.151 20 residues pruned to eliminate duplicates Z: 13 5.629 1.622 0.427 0.457 0.667 0.417 CB 1.101 13 residues pruned to eliminate duplicates Z: 11 13.863 1.615 0.674 0.858 1.000 1.000 CB 1.193 Z: 8 12.740 1.637 0.582 0.782 1.000 0.714 CB 1.451 7 residues pruned to eliminate duplicates Z: 29 18.150 1.898 0.706 0.527 0.750 0.500 CB 1.376 29 residues pruned to eliminate duplicates Z: 10 6.369 1.733 0.412 0.411 1.000 1.000 CB 0.952 10 residues pruned to eliminate duplicates 6 1.427 1.936 0.199 0.786 1.000 0.800 CB 0.214 ? Z: 11 8.667 1.706 0.308 0.781 0.900 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 6 3.987 1.556 0.117 0.809 1.000 1.000 CB 0.783 Z: 8 4.825 1.482 0.429 0.800 0.714 0.571 CB 0.928 8 residues pruned to eliminate duplicates 6 1.501 1.290 0.346 0.345 0.600 0.400 N 0.763 ? Z: 6 2.195 1.714 0.398 0.619 0.400 0.400 CB 0.915 Z: 11 3.175 1.506 0.514 0.247 0.700 0.400 CB 0.842 Z: 12 9.348 1.651 0.154 0.876 1.000 0.909 CB 1.075 11 residues pruned to eliminate duplicates Z: 9 6.046 1.627 0.306 0.570 0.750 0.750 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 6.424 1.949 0.303 0.477 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 14 4.554 1.619 0.308 0.353 0.769 0.538 CB 0.909 Z: 8 7.526 1.820 0.648 0.849 0.857 0.429 CB 0.820 8 residues pruned to eliminate duplicates Z: 6 5.726 1.709 0.453 0.563 0.800 0.800 CB 1.212 Z: 10 11.304 1.551 0.743 0.778 1.000 0.333 CB 1.091 10 residues pruned to eliminate duplicates Z: 10 7.959 1.715 0.321 0.779 0.889 0.667 CB 1.029 10 residues pruned to eliminate duplicates Z: 10 6.234 1.412 0.574 0.604 0.889 0.444 N 0.953 Z: 6 5.255 1.757 0.528 0.596 0.800 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 9 5.312 1.414 0.567 0.297 0.875 0.500 N 1.216 Z: 7 9.468 1.526 0.571 0.879 1.000 0.833 CB 1.169 9 residues pruned to eliminate duplicates Z: 12 7.609 1.616 0.568 0.752 0.909 0.636 CB 0.796 12 residues pruned to eliminate duplicates Z: 6 3.157 1.706 0.280 0.460 0.800 0.600 CB 0.843 Z: 12 11.298 1.529 0.462 0.843 1.000 0.636 CB 1.135 11 residues pruned to eliminate duplicates Z: 18 17.967 1.802 0.946 0.845 1.000 0.647 CB 0.924 18 residues pruned to eliminate duplicates Z: 9 4.962 1.760 0.275 0.854 0.875 0.500 CB 0.660 5 residues pruned to eliminate duplicates Z: 8 6.299 1.512 0.384 0.855 0.857 0.857 CB 0.980 Z: 6 4.869 1.596 0.213 0.436 1.000 0.600 N 1.202 Z: 8 7.179 1.409 0.434 0.885 1.000 0.857 CB 0.970 Z: 18 4.271 1.569 0.469 0.467 0.588 0.353 CB 0.790 Z: 14 14.406 1.807 0.365 0.748 0.846 0.615 CB 1.534 14 residues pruned to eliminate duplicates Z: 20 22.266 1.753 1.066 0.831 0.947 0.474 CB 1.119 20 residues pruned to eliminate duplicates Z: 9 11.293 1.430 0.981 0.805 1.000 0.625 N 1.080 Z: 8 3.797 1.519 0.515 0.841 0.714 0.714 CB 0.651 8 residues pruned to eliminate duplicates Z: 6 3.835 1.270 0.610 0.428 1.000 0.400 CB 0.904 Z: 6 4.840 1.302 1.167 0.541 0.800 0.600 N 0.921 Z: 12 6.682 1.679 0.640 0.480 0.727 0.545 N 1.026 19 residues pruned to eliminate duplicates Z: 13 11.499 1.598 0.606 0.640 0.917 0.417 CB 1.238 13 residues pruned to eliminate duplicates Z: 11 9.035 1.611 0.807 0.766 0.900 0.600 CB 0.861 11 residues pruned to eliminate duplicates Z: 17 8.962 1.674 0.398 0.502 0.812 0.625 CB 1.176 15 residues pruned to eliminate duplicates Z: 9 4.944 1.609 0.237 0.809 1.000 0.750 CB 0.671 7 residues pruned to eliminate duplicates Z: 6 5.309 1.634 0.267 0.595 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 13 5.094 1.731 0.580 0.218 0.667 0.500 CB 1.124 12 residues pruned to eliminate duplicates Z: 41 16.348 1.842 0.401 0.469 0.875 0.525 CB 1.181 41 residues pruned to eliminate duplicates Z: 11 2.842 1.544 0.062 0.354 0.800 0.700 CB 0.803 11 residues pruned to eliminate duplicates Z: 9 2.561 1.463 0.352 0.277 0.625 0.250 CB 0.943 Z: 11 2.284 1.422 0.161 0.189 0.700 0.400 CB 0.908 Z: 7 4.413 1.594 0.919 0.409 0.667 0.500 CB 0.972 Z: 7 3.631 1.388 0.875 0.430 0.833 0.500 N 0.735 Z: 9 11.865 1.924 0.393 0.890 1.000 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 12 4.655 1.661 0.174 0.287 0.727 0.273 CB 1.257 12 residues pruned to eliminate duplicates Z: 6 2.550 1.547 0.503 0.837 1.000 0.800 CB 0.367 Z: 12 11.700 1.629 0.708 0.875 1.000 0.909 CB 0.922 11 residues pruned to eliminate duplicates Z: 17 17.696 1.859 0.474 0.845 1.000 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 8 4.481 1.586 0.329 0.782 0.857 0.571 CB 0.731 8 residues pruned to eliminate duplicates Z: 15 9.805 1.750 0.318 0.504 0.929 0.714 CB 1.218 24 residues pruned to eliminate duplicates 6 1.747 1.282 0.839 0.294 0.600 0.400 N 0.696 ? Z: 8 6.530 1.712 0.372 0.542 1.000 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 14.165 1.769 1.104 0.804 1.000 0.800 CB 1.306 6 residues pruned to eliminate duplicates Z: 6 2.492 1.410 0.345 0.583 0.600 0.600 CA 0.904 Z: 17 6.164 1.682 0.398 0.448 0.688 0.375 CB 1.006 19 residues pruned to eliminate duplicates Z: 14 6.194 1.720 0.324 0.298 0.769 0.538 CB 1.229 21 residues pruned to eliminate duplicates Z: 8 8.580 1.686 0.469 0.794 0.857 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 16 17.548 1.803 0.671 0.762 0.933 0.467 CB 1.277 16 residues pruned to eliminate duplicates Z: 10 6.205 1.894 0.550 0.509 0.889 0.667 CB 0.786 10 residues pruned to eliminate duplicates Z: 6 4.664 1.213 0.829 0.571 1.000 0.600 C 0.878 Z: 7 9.762 1.851 0.225 0.817 1.000 0.667 CB 1.334 7 residues pruned to eliminate duplicates Z: 12 2.921 1.464 0.309 0.322 0.818 0.182 CB 0.684 Z: 7 6.215 1.403 0.400 0.760 1.000 0.500 CB 1.025 6 residues pruned to eliminate duplicates Z: 10 7.392 1.598 0.230 0.875 0.889 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 6 3.007 1.387 0.923 0.823 1.000 0.800 CB 0.381 Z: 9 6.259 1.497 0.780 0.351 0.875 0.625 CB 1.116 Z: 12 5.917 1.536 0.617 0.475 0.727 0.636 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 3.132 1.493 0.388 0.198 0.778 0.333 CB 0.928 Z: 7 2.620 1.577 0.477 0.348 0.667 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 4.663 1.505 0.526 0.465 0.800 0.800 CA 1.176 Z: 11 3.271 1.565 0.500 0.190 0.600 0.300 CB 1.064 Z: 7 6.667 1.832 -0.183 0.832 1.000 0.833 CB 1.366 7 residues pruned to eliminate duplicates Z: 9 7.952 1.463 0.452 0.850 1.000 0.750 CB 0.981 Z: 6 4.111 1.594 0.436 0.421 0.800 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 15 8.661 1.746 0.578 0.438 0.714 0.714 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 15.241 1.572 0.589 0.823 1.000 0.643 CB 1.233 15 residues pruned to eliminate duplicates Z: 12 10.492 1.426 0.682 0.843 0.909 0.636 N 1.080 13 residues pruned to eliminate duplicates Z: 7 2.607 1.515 0.564 0.490 0.500 0.333 N 0.907 Z: 6 3.881 1.616 0.375 0.858 1.000 0.800 CB 0.575 Z: 8 3.465 1.605 0.047 0.469 0.857 0.571 CB 0.938 8 residues pruned to eliminate duplicates Z: 9 6.248 1.407 0.777 0.457 0.875 0.750 O 1.055 Z: 8 5.837 1.629 0.191 0.763 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 2.773 1.398 0.565 0.372 0.714 0.429 CB 0.770 Z: 7 4.657 1.443 0.193 0.709 1.000 0.833 CB 0.913 6 residues pruned to eliminate duplicates Z: 6 3.794 1.471 0.775 0.720 0.800 0.800 CB 0.666 Z: 25 16.675 1.741 0.795 0.582 0.833 0.667 CB 1.209 25 residues pruned to eliminate duplicates Z: 15 5.369 1.416 0.558 0.569 0.786 0.571 CB 0.774 Z: 14 7.766 1.722 0.799 0.860 1.000 0.385 CB 0.511 14 residues pruned to eliminate duplicates Z: 9 6.611 1.598 0.541 0.767 0.875 0.500 CB 0.856 9 residues pruned to eliminate duplicates Z: 7 7.652 1.496 0.633 0.815 1.000 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 8.845 1.562 0.535 0.859 0.875 0.625 CB 1.097 Z: 11 14.385 1.612 0.621 0.881 1.000 0.900 CB 1.260 11 residues pruned to eliminate duplicates Z: 9 2.445 1.107 0.802 0.449 0.625 0.500 N 0.731 Z: 7 2.222 1.415 0.944 0.237 0.500 0.333 N 0.895 Z: 8 5.617 1.567 0.527 0.544 0.714 0.571 CB 1.190 Z: 7 6.553 1.609 1.142 0.659 0.667 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 6 3.307 1.454 0.354 0.435 0.800 0.800 N 1.005 Z: 12 10.011 1.767 0.774 0.924 1.000 1.000 CB 0.677 12 residues pruned to eliminate duplicates Z: 6 2.400 1.349 -0.173 0.667 1.000 0.600 CB 0.825 Z: 12 8.868 1.564 0.389 0.837 0.818 0.545 O 1.126 12 residues pruned to eliminate duplicates Z: 9 4.269 1.593 0.195 0.451 0.875 0.750 CB 0.953 5 residues pruned to eliminate duplicates Z: 7 5.200 1.744 0.387 0.805 1.000 0.333 CB 0.673 Z: 7 4.192 1.561 0.318 0.819 1.000 0.667 CB 0.630 Z: 6 2.804 1.308 0.461 0.488 0.800 0.600 CB 0.830 Z: 7 9.808 1.643 0.853 0.752 1.000 0.667 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 2.222 1.203 0.270 0.389 0.800 0.600 O 0.915 Z: 7 2.318 1.302 0.316 0.269 0.667 0.333 N 1.077 Z: 12 18.643 1.799 0.545 0.882 1.000 0.909 CB 1.463 13 residues pruned to eliminate duplicates Z: 16 5.878 1.608 0.323 0.390 0.800 0.600 CB 1.002 16 residues pruned to eliminate duplicates 6 0.539 1.371 -0.100 0.100 0.600 0.400 CB 0.543 ? Z: 11 10.865 1.647 0.691 0.552 0.900 0.600 CA 1.304 11 residues pruned to eliminate duplicates 7 1.961 1.316 0.245 0.298 0.667 0.333 N 0.918 ? Z: 11 3.454 1.605 0.169 0.275 0.900 0.300 CB 0.835 11 residues pruned to eliminate duplicates Z: 6 4.671 1.220 0.745 0.727 0.800 0.400 CA 1.000 Z: 8 3.491 1.486 0.751 0.555 0.714 0.571 CB 0.673 8 residues pruned to eliminate duplicates Z: 9 9.859 1.496 0.704 0.879 0.750 0.500 O 1.322 9 residues pruned to eliminate duplicates Z: 19 9.151 1.727 0.479 0.400 0.833 0.667 CB 1.126 19 residues pruned to eliminate duplicates Z: 15 14.518 1.872 0.481 0.728 0.929 0.714 CB 1.227 30 residues pruned to eliminate duplicates Z: 7 2.258 1.344 0.155 0.395 0.667 0.333 CB 0.995 Z: 6 3.007 1.288 0.442 0.388 1.000 0.400 CB 0.815 Z: 12 11.289 1.594 0.606 0.885 1.000 0.909 CB 0.959 12 residues pruned to eliminate duplicates Z: 12 11.930 1.821 0.431 0.657 0.909 0.545 CB 1.312 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 8 1.856 1.631 -0.154 0.539 0.714 0.429 CB 0.685 ? Z: 11 4.764 1.632 0.135 0.530 0.700 0.300 CB 1.129 Z: 6 3.841 1.532 0.717 0.716 0.800 0.600 CB 0.672 Z: 6 4.440 1.719 0.429 0.848 1.000 0.800 CB 0.600 6 residues pruned to eliminate duplicates Z: 6 5.222 1.610 0.715 0.870 1.000 1.000 CB 0.618 12 residues pruned to eliminate duplicates Z: 8 3.377 1.386 0.448 0.303 0.857 0.143 CB 0.924 Z: 6 4.055 1.628 0.214 0.384 1.000 0.600 N 1.038 6 residues pruned to eliminate duplicates Z: 25 11.922 1.613 0.509 0.527 0.792 0.583 CB 1.230 25 residues pruned to eliminate duplicates Z: 23 9.638 1.611 0.552 0.416 0.864 0.409 CB 1.039 23 residues pruned to eliminate duplicates Z: 7 9.669 1.765 0.413 0.701 1.000 0.667 N 1.318 7 residues pruned to eliminate duplicates Z: 6 6.072 1.358 0.874 0.737 0.800 0.600 O 1.079 6 residues pruned to eliminate duplicates Z: 11 22.126 1.861 0.675 0.887 1.000 0.900 CB 1.619 11 residues pruned to eliminate duplicates Z: 13 15.988 1.893 0.779 0.755 0.833 0.667 CB 1.311 13 residues pruned to eliminate duplicates Z: 14 19.246 1.827 0.943 0.721 0.846 0.615 CB 1.455 14 residues pruned to eliminate duplicates Z: 14 12.870 1.805 0.697 0.550 0.846 0.462 CB 1.312 14 residues pruned to eliminate duplicates Z: 9 12.181 1.826 0.895 0.750 0.875 0.375 CB 1.138 9 residues pruned to eliminate duplicates Z: 16 15.974 1.758 1.000 0.604 0.800 0.467 CB 1.328 16 residues pruned to eliminate duplicates Z: 14 6.929 1.708 0.832 0.431 0.769 0.385 CB 0.858 14 residues pruned to eliminate duplicates Z: 13 15.416 1.753 0.705 0.737 0.917 0.333 CB 1.313 13 residues pruned to eliminate duplicates Z: 13 17.616 1.832 0.915 0.801 0.917 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 15 18.731 1.751 0.672 0.859 0.929 0.786 N 1.355 14 residues pruned to eliminate duplicates Z: 14 19.098 1.859 0.674 0.863 0.923 0.692 N 1.353 14 residues pruned to eliminate duplicates Z: 18 23.451 1.793 0.891 0.807 1.000 0.529 CB 1.283 18 residues pruned to eliminate duplicates Z: 17 17.409 1.860 0.862 0.595 0.875 0.500 CB 1.312 18 residues pruned to eliminate duplicates Z: 20 24.896 1.797 0.864 0.864 0.947 0.737 CB 1.319 20 residues pruned to eliminate duplicates Z: 18 19.274 1.879 0.904 0.564 0.882 0.353 N 1.393 18 residues pruned to eliminate duplicates Z: 24 18.790 1.830 0.958 0.496 0.870 0.435 CB 1.262 24 residues pruned to eliminate duplicates Z: 28 20.628 1.816 0.857 0.523 0.889 0.296 N 1.294 28 residues pruned to eliminate duplicates Z: 14 22.200 1.973 1.000 0.648 0.923 0.538 CB 1.473 14 residues pruned to eliminate duplicates Z: 18 19.426 1.914 1.019 0.641 0.941 0.294 CB 1.136 18 residues pruned to eliminate duplicates Z: 21 20.434 1.917 0.662 0.616 1.000 0.650 CB 1.285 21 residues pruned to eliminate duplicates Z: 17 25.076 1.944 1.056 0.841 1.000 0.562 CB 1.170 17 residues pruned to eliminate duplicates Z: 51 32.814 1.921 0.794 0.601 0.880 0.640 CB 1.389 60 residues pruned to eliminate duplicates Z: 21 21.379 1.734 1.012 0.760 0.900 0.650 CB 1.208 21 residues pruned to eliminate duplicates Z: 10 9.480 1.781 0.654 0.518 0.889 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 23 25.665 1.913 0.899 0.712 0.955 0.545 CB 1.303 23 residues pruned to eliminate duplicates Z: 28 19.736 1.871 0.665 0.579 0.889 0.556 CB 1.271 28 residues pruned to eliminate duplicates Z: 31 22.432 1.831 0.806 0.572 0.933 0.433 CB 1.237 31 residues pruned to eliminate duplicates Z: 15 12.232 1.806 0.477 0.462 0.929 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 38 30.966 1.943 0.893 0.715 0.892 0.595 CB 1.277 38 residues pruned to eliminate duplicates Z: 44 32.334 1.922 0.787 0.672 0.884 0.512 CB 1.387 44 residues pruned to eliminate duplicates Z: 29 25.820 1.912 0.674 0.604 0.929 0.607 CB 1.486 29 residues pruned to eliminate duplicates Z: 38 30.505 1.945 0.723 0.674 0.919 0.568 CB 1.387 38 residues pruned to eliminate duplicates Z: 30 24.316 1.894 0.734 0.596 0.828 0.621 CB 1.515 30 residues pruned to eliminate duplicates Z: 44 40.695 1.951 0.990 0.672 0.977 0.628 CB 1.397 44 residues pruned to eliminate duplicates Z: 29 30.562 1.892 0.875 0.617 0.964 0.643 CB 1.511 29 residues pruned to eliminate duplicates Z: 28 27.599 1.918 1.018 0.556 0.926 0.593 CB 1.404 28 residues pruned to eliminate duplicates Z: 43 35.357 1.937 0.885 0.662 0.929 0.643 CB 1.386 43 residues pruned to eliminate duplicates Z: 22 23.242 1.883 0.839 0.610 0.952 0.714 CB 1.385 22 residues pruned to eliminate duplicates Z: 43 33.257 1.905 0.881 0.680 0.929 0.452 CB 1.307 43 residues pruned to eliminate duplicates Z: 42 35.699 1.913 0.939 0.594 0.976 0.659 CB 1.409 42 residues pruned to eliminate duplicates Z: 17 28.962 1.959 1.014 0.726 0.938 0.500 N 1.597 17 residues pruned to eliminate duplicates Z: 30 26.246 1.882 0.906 0.621 0.931 0.517 CB 1.302 30 residues pruned to eliminate duplicates Z: 32 21.619 1.814 0.701 0.538 0.935 0.581 CB 1.295 32 residues pruned to eliminate duplicates Z: 42 36.394 1.945 1.037 0.674 0.951 0.488 CB 1.284 42 residues pruned to eliminate duplicates Z: 16 19.030 1.994 0.734 0.678 0.867 0.533 CB 1.392 16 residues pruned to eliminate duplicates Z: 42 29.181 1.874 1.059 0.534 0.854 0.439 CB 1.339 42 residues pruned to eliminate duplicates Z: 48 36.401 1.913 0.876 0.643 0.957 0.574 CB 1.352 48 residues pruned to eliminate duplicates Z: 47 23.718 1.820 0.901 0.495 0.826 0.370 CB 1.230 47 residues pruned to eliminate duplicates Z: 28 25.702 1.922 0.901 0.583 0.815 0.593 CB 1.534 28 residues pruned to eliminate duplicates Z: 19 8.004 1.735 0.875 0.333 0.611 0.167 CB 1.139 19 residues pruned to eliminate duplicates Z: 34 17.644 1.813 0.729 0.473 0.727 0.485 N 1.385 34 residues pruned to eliminate duplicates Z: 8 6.247 1.804 0.732 0.299 0.714 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 19 5.181 1.693 0.393 0.188 0.667 0.500 CB 1.129 19 residues pruned to eliminate duplicates Z: 39 23.423 1.807 0.747 0.528 0.842 0.553 CB 1.391 39 residues pruned to eliminate duplicates Z: 45 20.490 1.821 0.690 0.510 0.795 0.500 CB 1.249 45 residues pruned to eliminate duplicates Z: 57 35.748 1.944 0.725 0.661 0.875 0.625 CB 1.403 56 residues pruned to eliminate duplicates Z: 15 19.712 2.012 0.643 0.783 0.929 0.929 CB 1.338 15 residues pruned to eliminate duplicates Z: 18 15.098 1.933 0.553 0.691 0.882 0.765 CB 1.161 18 residues pruned to eliminate duplicates Z: 11 14.515 1.967 0.556 0.816 0.900 0.800 CB 1.266 11 residues pruned to eliminate duplicates Z: 15 17.143 2.001 0.544 0.696 0.929 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 11 11.937 2.041 0.333 0.787 0.800 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 14 10.572 1.893 0.450 0.597 0.769 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 12 10.984 1.966 0.672 0.736 0.818 0.636 CB 0.996 12 residues pruned to eliminate duplicates Z: 31 29.216 1.976 0.919 0.704 0.900 0.600 CB 1.298 31 residues pruned to eliminate duplicates Z: 11 15.971 2.015 0.685 0.768 0.900 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 13 10.728 1.979 0.630 0.656 0.750 0.583 CB 1.107 13 residues pruned to eliminate duplicates Z: 24 12.834 1.917 0.332 0.670 0.957 0.609 CB 0.937 24 residues pruned to eliminate duplicates Z: 23 16.081 1.969 0.462 0.710 0.864 0.682 CB 1.139 23 residues pruned to eliminate duplicates Z: 33 15.785 1.914 0.343 0.528 0.906 0.531 CB 1.165 33 residues pruned to eliminate duplicates Z: 30 12.491 1.878 0.460 0.506 0.793 0.552 CB 1.060 30 residues pruned to eliminate duplicates Z: 14 11.670 1.881 0.735 0.571 0.846 0.615 CB 1.095 14 residues pruned to eliminate duplicates Z: 21 8.976 1.854 0.484 0.413 0.850 0.450 CB 0.940 21 residues pruned to eliminate duplicates Z: 12 10.082 1.863 0.353 0.667 1.000 0.818 CB 1.033 12 residues pruned to eliminate duplicates Z: 22 11.954 1.937 0.327 0.439 0.857 0.571 CB 1.261 22 residues pruned to eliminate duplicates Z: 21 15.078 2.054 0.455 0.471 0.900 0.700 CB 1.291 23 residues pruned to eliminate duplicates Z: 10 13.320 1.874 0.852 0.875 1.000 0.889 CB 0.931 10 residues pruned to eliminate duplicates Z: 21 16.436 2.038 0.547 0.444 0.950 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 11 13.792 1.994 0.620 0.710 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 21 12.853 1.932 0.658 0.359 0.950 0.600 CB 1.099 21 residues pruned to eliminate duplicates Z: 36 20.890 1.946 0.571 0.514 0.943 0.571 CB 1.207 43 residues pruned to eliminate duplicates 6 1.701 1.778 -0.092 0.235 0.600 0.400 CB 1.068 ? Z: 6 3.785 1.408 0.663 0.384 1.000 0.800 N 0.818 6 residues pruned to eliminate duplicates Z: 11 3.822 1.756 0.415 0.261 0.800 0.300 CB 0.799 Z: 7 5.864 1.816 0.218 0.613 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 16 11.994 1.786 0.658 0.805 1.000 0.933 CB 0.801 16 residues pruned to eliminate duplicates Z: 8 5.288 1.606 0.516 0.786 1.000 0.857 CB 0.638 14 residues pruned to eliminate duplicates Z: 15 11.660 1.693 0.449 0.878 1.000 0.786 CB 0.922 15 residues pruned to eliminate duplicates Z: 18 15.144 1.876 0.603 0.755 1.000 0.765 CB 0.972 20 residues pruned to eliminate duplicates Z: 15 11.094 1.617 0.647 0.737 0.929 0.286 CB 0.970 15 residues pruned to eliminate duplicates Z: 19 12.885 1.792 0.824 0.641 0.889 0.389 CB 0.916 18 residues pruned to eliminate duplicates Z: 9 15.495 1.818 1.467 0.897 1.000 0.500 CB 0.874 11 residues pruned to eliminate duplicates Z: 17 12.336 1.647 0.928 0.874 1.000 0.562 CB 0.707 17 residues pruned to eliminate duplicates Z: 18 13.532 1.873 0.671 0.729 0.882 0.647 CB 0.967 18 residues pruned to eliminate duplicates Z: 9 13.762 1.825 1.044 0.799 0.875 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 18 15.356 1.898 0.731 0.750 0.882 0.529 CB 1.029 18 residues pruned to eliminate duplicates Z: 20 13.890 1.795 0.740 0.730 0.947 0.737 CB 0.875 18 residues pruned to eliminate duplicates Z: 10 15.930 1.745 1.207 0.909 1.000 0.889 CB 0.978 10 residues pruned to eliminate duplicates Z: 10 16.581 1.822 1.013 0.921 1.000 0.889 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 5.246 1.680 0.548 0.661 0.800 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 12 5.855 1.586 0.730 0.436 0.909 0.636 CB 0.756 12 residues pruned to eliminate duplicates Z: 14 10.009 1.647 0.520 0.691 0.846 0.538 CB 1.100 14 residues pruned to eliminate duplicates Z: 11 5.696 1.505 0.780 0.455 0.800 0.400 CB 0.880 11 residues pruned to eliminate duplicates Z: 9 9.255 1.746 0.648 0.648 1.000 0.875 CB 0.990 8 residues pruned to eliminate duplicates Z: 12 10.590 1.634 0.732 0.727 0.909 0.636 CB 1.012 12 residues pruned to eliminate duplicates Z: 10 13.331 1.766 0.839 0.750 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 9.855 1.619 0.667 0.638 0.909 0.364 CB 1.064 12 residues pruned to eliminate duplicates Z: 6 4.032 1.692 0.482 0.458 0.600 0.400 CB 1.251 6 residues pruned to eliminate duplicates Z: 13 9.324 1.640 0.755 0.611 0.833 0.417 CB 1.010 13 residues pruned to eliminate duplicates Z: 13 9.592 1.576 0.763 0.734 0.833 0.583 CB 0.969 13 residues pruned to eliminate duplicates Z: 18 6.590 1.518 0.548 0.367 0.765 0.588 CB 1.026 16 residues pruned to eliminate duplicates Z: 6 2.805 1.467 0.326 0.259 0.800 0.200 N 1.063 9 residues pruned to eliminate duplicates Z: 6 2.768 1.504 0.467 0.333 0.600 0.400 N 1.123 Z: 7 5.105 1.482 0.313 0.510 1.000 0.833 N 1.060 Z: 13 14.225 1.819 0.371 0.731 1.000 0.917 CB 1.337 19 residues pruned to eliminate duplicates Z: 11 10.700 1.879 0.384 0.614 0.800 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 28 16.530 1.830 0.354 0.560 0.889 0.704 N 1.362 50 residues pruned to eliminate duplicates Z: 15 14.111 1.648 0.642 0.775 0.857 0.571 CB 1.275 17 residues pruned to eliminate duplicates Z: 10 17.036 1.748 0.728 0.850 1.000 0.667 CB 1.392 14 residues pruned to eliminate duplicates Z: 9 14.588 1.748 0.750 0.826 0.875 0.750 N 1.453 9 residues pruned to eliminate duplicates Z: 18 10.387 1.694 0.655 0.459 0.647 0.353 CB 1.448 18 residues pruned to eliminate duplicates Z: 10 9.765 1.773 0.798 0.797 0.667 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 19 11.204 1.710 0.420 0.555 0.833 0.556 CB 1.237 19 residues pruned to eliminate duplicates Z: 12 8.848 1.578 0.535 0.618 0.818 0.455 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 4.296 1.459 0.529 0.321 0.667 0.417 CB 1.016 Z: 15 11.920 1.573 0.636 0.806 0.929 0.643 CB 1.021 14 residues pruned to eliminate duplicates Z: 17 15.546 1.585 0.645 0.860 1.000 0.750 CB 1.096 17 residues pruned to eliminate duplicates Z: 14 7.850 1.641 0.650 0.583 0.769 0.538 CB 0.965 14 residues pruned to eliminate duplicates Z: 17 11.771 1.608 0.502 0.775 0.938 0.750 CB 1.019 17 residues pruned to eliminate duplicates Z: 10 10.210 1.756 0.633 0.683 0.889 0.667 CB 1.129 10 residues pruned to eliminate duplicates Z: 16 11.323 1.530 0.603 0.494 0.933 0.400 CB 1.284 16 residues pruned to eliminate duplicates Z: 18 14.549 1.684 0.604 0.746 0.941 0.588 CB 1.113 18 residues pruned to eliminate duplicates Z: 14 14.767 1.723 0.650 0.876 1.000 0.769 CB 1.047 14 residues pruned to eliminate duplicates Z: 14 12.462 1.652 0.514 0.648 1.000 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 16 12.305 1.674 0.806 0.670 0.800 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 13 13.992 1.739 0.723 0.727 1.000 0.583 CB 1.098 15 residues pruned to eliminate duplicates Z: 12 14.291 1.768 0.738 0.785 0.909 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 13 11.783 1.748 0.500 0.781 0.917 0.667 CB 1.105 13 residues pruned to eliminate duplicates Z: 7 10.458 1.747 0.585 0.803 0.833 0.667 CB 1.420 7 residues pruned to eliminate duplicates Z: 11 7.531 1.621 0.717 0.480 0.700 0.400 CB 1.248 10 residues pruned to eliminate duplicates Z: 16 12.000 1.510 0.707 0.825 0.933 0.667 CB 0.972 15 residues pruned to eliminate duplicates Z: 13 13.852 1.614 0.947 0.891 0.917 0.833 CB 0.999 13 residues pruned to eliminate duplicates Z: 9 11.511 1.562 0.578 0.779 1.000 0.875 CA 1.290 9 residues pruned to eliminate duplicates Z: 9 6.812 1.441 0.186 0.856 1.000 0.875 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 8.514 1.611 0.258 0.870 1.000 1.000 CB 1.084 9 residues pruned to eliminate duplicates Z: 7 4.911 1.604 -0.022 0.700 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 3.989 1.590 0.250 0.477 1.000 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 6 4.546 1.758 0.287 0.749 1.000 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 10 5.107 1.504 0.303 0.575 0.778 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 7.696 1.645 0.352 0.757 1.000 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 26 10.712 1.777 0.442 0.433 0.840 0.600 CB 1.066 26 residues pruned to eliminate duplicates Z: 16 7.834 1.756 0.201 0.453 0.867 0.467 CB 1.162 16 residues pruned to eliminate duplicates Z: 20 8.509 1.739 0.283 0.408 0.895 0.474 CB 1.078 20 residues pruned to eliminate duplicates Z: 9 7.945 1.892 0.361 0.310 1.000 0.750 CB 1.346 9 residues pruned to eliminate duplicates Z: 9 4.981 1.876 0.082 0.475 1.000 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 11 4.472 1.758 0.226 0.404 1.000 0.700 CB 0.726 11 residues pruned to eliminate duplicates Z: 9 7.122 1.870 0.456 0.463 1.000 0.625 CB 0.960 9 residues pruned to eliminate duplicates Z: 8 5.291 1.958 0.277 0.508 1.000 0.571 CB 0.793 8 residues pruned to eliminate duplicates Z: 8 5.396 1.985 0.200 0.570 1.000 0.857 CB 0.800 8 residues pruned to eliminate duplicates Z: 19 7.811 1.755 0.513 0.358 0.889 0.611 CB 0.909 19 residues pruned to eliminate duplicates Z: 19 8.721 1.825 0.457 0.380 0.833 0.667 CB 1.054 19 residues pruned to eliminate duplicates Z: 24 10.185 1.764 0.414 0.482 0.913 0.478 CB 0.950 24 residues pruned to eliminate duplicates Z: 14 5.714 1.855 0.058 0.400 0.923 0.538 CB 0.972 14 residues pruned to eliminate duplicates Z: 20 8.780 1.779 0.256 0.368 0.947 0.474 CB 1.097 20 residues pruned to eliminate duplicates Z: 22 16.396 1.956 0.408 0.622 0.952 0.667 CB 1.216 22 residues pruned to eliminate duplicates Z: 27 11.909 1.858 0.370 0.482 0.808 0.538 CB 1.156 27 residues pruned to eliminate duplicates Z: 25 13.996 1.903 0.387 0.546 0.958 0.625 CB 1.080 25 residues pruned to eliminate duplicates Z: 26 15.508 1.888 0.504 0.526 0.920 0.560 CB 1.157 26 residues pruned to eliminate duplicates Z: 25 15.463 1.917 0.431 0.586 0.917 0.667 CB 1.155 25 residues pruned to eliminate duplicates Z: 14 15.175 1.820 0.608 0.583 0.923 0.538 CB 1.439 14 residues pruned to eliminate duplicates Z: 17 16.257 1.966 0.489 0.690 1.000 0.562 CB 1.166 17 residues pruned to eliminate duplicates Z: 10 16.289 1.997 0.672 0.802 0.889 0.444 CB 1.404 10 residues pruned to eliminate duplicates Z: 25 17.178 1.882 0.532 0.601 0.917 0.458 CB 1.205 25 residues pruned to eliminate duplicates Z: 33 15.460 1.821 0.378 0.653 0.906 0.562 CB 1.042 33 residues pruned to eliminate duplicates Z: 12 13.360 1.859 0.819 0.831 0.818 0.545 CB 1.094 12 residues pruned to eliminate duplicates 6 1.725 1.191 0.420 0.100 0.800 0.400 N 0.950 ? Z: 18 13.244 1.862 0.582 0.412 0.824 0.471 CB 1.453 18 residues pruned to eliminate duplicates Z: 6 2.805 1.319 1.013 0.283 1.000 0.600 CB 0.603 Z: 7 7.746 1.872 0.391 0.435 1.000 0.667 CA 1.299 13 residues pruned to eliminate duplicates Z: 18 8.549 1.858 0.379 0.274 0.765 0.471 CB 1.368 18 residues pruned to eliminate duplicates Z: 11 8.641 1.844 0.415 0.362 0.900 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 6 5.652 1.620 0.450 0.645 1.000 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 25 9.321 1.678 0.595 0.236 0.750 0.333 CB 1.288 25 residues pruned to eliminate duplicates Z: 18 6.818 1.833 0.393 0.266 0.647 0.471 CB 1.308 18 residues pruned to eliminate duplicates Z: 16 7.400 1.786 0.434 0.215 0.933 0.267 CB 1.117 16 residues pruned to eliminate duplicates Z: 15 8.534 1.880 0.538 0.234 0.786 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 7 2.861 1.449 0.356 0.764 0.500 0.333 CB 0.941 7 residues pruned to eliminate duplicates Z: 10 8.216 1.511 0.454 0.799 1.000 0.444 CB 0.959 9 residues pruned to eliminate duplicates Z: 6 4.963 1.564 0.259 0.858 0.800 0.600 N 1.037 6 residues pruned to eliminate duplicates Z: 15 5.658 1.507 0.552 0.535 0.714 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 11 6.596 1.383 0.407 0.713 0.900 0.600 N 0.981 11 residues pruned to eliminate duplicates Z: 16 4.644 1.537 0.293 0.419 0.867 0.467 CB 0.757 16 residues pruned to eliminate duplicates Z: 15 6.049 1.506 0.473 0.548 0.786 0.500 CB 0.885 15 residues pruned to eliminate duplicates Z: 11 2.036 1.448 0.368 0.170 0.800 0.500 CB 0.607 11 residues pruned to eliminate duplicates Z: 10 2.195 1.539 0.381 0.173 0.667 0.222 CB 0.766 10 residues pruned to eliminate duplicates Z: 12 4.245 1.451 0.324 0.335 0.909 0.455 CB 0.878 12 residues pruned to eliminate duplicates Z: 11 4.507 1.482 0.433 0.385 0.800 0.400 CB 0.948 11 residues pruned to eliminate duplicates Z: 12 6.031 1.441 0.485 0.382 0.818 0.455 N 1.178 11 residues pruned to eliminate duplicates Z: 6 3.034 1.468 0.438 0.737 1.000 1.000 CB 0.519 Z: 8 4.712 1.417 0.653 0.644 0.857 0.571 CB 0.775 6 residues pruned to eliminate duplicates Z: 7 3.346 1.359 0.605 0.649 0.833 0.500 CB 0.654 7 residues pruned to eliminate duplicates Z: 6 3.551 1.425 0.611 0.785 1.000 0.400 CB 0.539 7 residues pruned to eliminate duplicates Z: 12 14.079 1.708 0.538 0.747 0.909 0.545 CB 1.426 10 residues pruned to eliminate duplicates Z: 8 14.807 1.950 0.723 0.882 0.857 0.714 N 1.407 8 residues pruned to eliminate duplicates Z: 11 9.820 1.695 0.616 0.737 0.700 0.400 N 1.309 11 residues pruned to eliminate duplicates Z: 12 9.114 1.664 0.713 0.504 0.818 0.364 N 1.174 12 residues pruned to eliminate duplicates Z: 9 10.744 1.802 0.667 0.740 0.750 0.250 N 1.359 9 residues pruned to eliminate duplicates Z: 9 11.963 1.815 0.891 0.731 0.750 0.375 N 1.335 9 residues pruned to eliminate duplicates Z: 9 12.891 1.792 1.134 0.617 0.750 0.125 N 1.422 9 residues pruned to eliminate duplicates Z: 28 12.596 1.685 0.545 0.483 0.889 0.593 CB 1.065 28 residues pruned to eliminate duplicates Z: 25 16.279 1.818 0.516 0.489 0.917 0.583 CB 1.330 27 residues pruned to eliminate duplicates Z: 6 2.649 1.514 0.473 0.240 0.800 0.600 CA 0.898 6 residues pruned to eliminate duplicates Z: 22 10.613 1.632 0.614 0.503 1.000 0.571 CB 0.877 22 residues pruned to eliminate duplicates Z: 16 6.036 1.706 0.569 0.291 0.800 0.467 CB 0.919 16 residues pruned to eliminate duplicates Z: 17 7.118 1.690 0.483 0.285 0.812 0.500 CB 1.114 17 residues pruned to eliminate duplicates Z: 24 11.450 1.766 0.476 0.422 0.870 0.609 CB 1.143 24 residues pruned to eliminate duplicates Z: 20 10.789 1.747 0.458 0.398 0.947 0.421 CB 1.143 20 residues pruned to eliminate duplicates Z: 26 20.224 1.792 0.729 0.602 0.960 0.680 CB 1.234 26 residues pruned to eliminate duplicates Z: 19 10.710 1.696 0.548 0.520 0.944 0.667 CB 0.999 19 residues pruned to eliminate duplicates Z: 20 10.639 1.747 0.465 0.486 1.000 0.579 CB 0.967 20 residues pruned to eliminate duplicates Z: 10 3.434 1.546 0.614 0.356 0.667 0.444 CB 0.804 10 residues pruned to eliminate duplicates Z: 7 6.375 1.620 0.550 0.753 1.000 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 10 6.499 1.577 0.517 0.670 0.667 0.333 CB 1.160 10 residues pruned to eliminate duplicates Z: 9 8.302 1.652 0.625 0.725 1.000 0.625 CB 0.893 9 residues pruned to eliminate duplicates Z: 13 8.259 1.538 0.497 0.824 1.000 0.917 CB 0.782 11 residues pruned to eliminate duplicates Z: 11 11.799 1.561 0.512 0.874 0.900 0.700 N 1.278 11 residues pruned to eliminate duplicates Z: 8 7.483 1.606 0.659 0.656 0.857 0.714 CB 1.071 8 residues pruned to eliminate duplicates Z: 12 8.023 1.552 0.430 0.584 0.909 0.545 CB 1.106 12 residues pruned to eliminate duplicates Z: 13 13.802 1.554 0.572 0.834 1.000 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 12 13.632 1.646 0.641 0.824 0.909 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 14.126 1.618 0.690 0.807 1.000 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 13.522 1.494 0.917 0.715 1.000 0.556 O 1.294 10 residues pruned to eliminate duplicates Z: 6 2.028 1.420 0.556 0.150 0.800 0.400 N 0.790 Z: 9 8.382 1.652 0.585 0.661 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 6.218 1.637 0.359 0.540 0.875 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 6.014 1.607 0.566 0.564 0.750 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 7.376 1.697 0.368 0.752 1.000 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 10 6.369 1.670 0.235 0.537 0.778 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 5.832 1.737 0.243 0.602 0.714 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 13 7.276 1.667 0.322 0.530 0.750 0.500 CB 1.234 13 residues pruned to eliminate duplicates Z: 13 9.878 1.636 0.574 0.559 0.833 0.417 CB 1.255 14 residues pruned to eliminate duplicates Z: 8 7.148 1.615 0.363 0.587 1.000 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 22 8.568 1.537 0.441 0.367 0.857 0.429 CB 1.136 20 residues pruned to eliminate duplicates Z: 11 8.870 1.691 0.379 0.887 1.000 1.000 CB 0.867 11 residues pruned to eliminate duplicates Z: 11 5.938 1.569 0.629 0.381 0.800 0.400 CB 1.042 11 residues pruned to eliminate duplicates Z: 19 10.394 1.736 0.331 0.496 0.889 0.722 CB 1.197 19 residues pruned to eliminate duplicates Z: 11 15.469 1.766 0.712 0.905 1.000 1.000 CB 1.151 16 residues pruned to eliminate duplicates Z: 11 9.512 1.731 0.476 0.793 0.900 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 16 11.879 1.732 0.414 0.545 0.933 0.800 CB 1.285 13 residues pruned to eliminate duplicates Z: 10 13.293 1.837 0.537 0.873 1.000 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 18 12.219 1.732 0.429 0.542 0.941 0.706 CB 1.221 16 residues pruned to eliminate duplicates Z: 12 11.643 1.731 0.348 0.780 1.000 0.818 CB 1.176 12 residues pruned to eliminate duplicates Z: 13 7.643 1.780 0.083 0.623 0.917 0.750 CB 1.112 13 residues pruned to eliminate duplicates Z: 21 10.543 1.683 0.241 0.501 0.900 0.650 CB 1.253 21 residues pruned to eliminate duplicates Z: 22 10.374 1.690 0.342 0.476 0.857 0.667 CB 1.193 19 residues pruned to eliminate duplicates Z: 6 6.848 1.482 0.453 0.671 1.000 0.600 O 1.215 Z: 9 7.666 1.406 0.301 0.805 1.000 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 7.648 1.465 0.237 0.857 1.000 0.857 CB 1.175 19 residues pruned to eliminate duplicates Z: 8 8.821 1.463 0.419 0.887 1.000 0.857 N 1.158 8 residues pruned to eliminate duplicates Z: 9 8.046 1.342 0.547 0.705 1.000 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 3.625 1.402 0.196 0.688 0.833 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 8 5.708 1.585 0.289 0.537 0.857 0.429 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 4.453 1.176 0.955 0.458 1.000 0.500 CB 0.826 7 residues pruned to eliminate duplicates 362 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 9 D: 8 E: 84 F: 19 G: 13 H: 14 I: 14 J: 19 K: 50 L: 19 M: 7 N: 29 O: 37 P: 8 Q: 14 CC for partial structure against native data = 30.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.439, Connect. = 0.655 for dens.mod. cycle 1 = 0.306, Contrast = 0.509, Connect. = 0.684 for dens.mod. cycle 2 = 0.307, Contrast = 0.585, Connect. = 0.716 for dens.mod. cycle 3 = 0.307, Contrast = 0.588, Connect. = 0.719 for dens.mod. cycle 4 = 0.307, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 5 = 0.307, Contrast = 0.598, Connect. = 0.725 for dens.mod. cycle 6 = 0.307, Contrast = 0.602, Connect. = 0.727 for dens.mod. cycle 7 = 0.307, Contrast = 0.602, Connect. = 0.728 for dens.mod. cycle 8 = 0.307, Contrast = 0.602, Connect. = 0.730 for dens.mod. cycle 9 = 0.307, Contrast = 0.603, Connect. = 0.731 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.77 - 4.55 - 3.96 - 3.59 - 3.33 - 3.13 - 2.97 - 2.83 - 2.69 - 2.50 0.668 0.718 0.711 0.676 0.672 0.656 0.608 0.606 0.624 0.567 0.809 0.879 0.863 0.829 0.823 0.819 0.764 0.770 0.814 0.763 N 2285 2300 2290 2285 2250 2258 2270 2339 2276 2198 Estimated mean FOM = 0.651 Pseudo-free CC = 66.32 % Best trace (cycle 1 with CC 37.36%) was saved as ./1vr0-2.5-parrot-mrncs/1vr0-2.5-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 5.9 - FFTs and peak-searches 8.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 446.9 - Tripeptide search 2267.1 - Chain tracing 0.0 - NCS analysis 15.2 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:03:25 Total time: 2744.43 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 45.98 Used memory is bytes: 22408352