null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:03:54 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: ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.ins Phases from ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.phi Native data from ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.hkl Listing output to ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.lst Phases output to ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 6 2 2 Allowed origin shift code: 10 14741 Reflections read from file ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.phi 14741 Reflections read from file ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.hkl 14741 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000397h^2 +0.000397k^2 -0.000116l^2 +0.000000kl +0.000000hl +0.000397hk 34 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 105 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.784 = 0.300, Contrast = 0.378, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.749, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.775, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.813, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.816, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1275 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 31.746 1.865 0.777 0.913 0.966 0.793 CB 1.304 B: 12 13.969 1.776 0.856 0.763 0.727 0.636 CB 1.391 12 residues pruned to eliminate duplicates C: 26 33.498 1.881 0.859 0.928 1.000 1.000 CB 1.342 25 residues pruned to eliminate duplicates D: 12 15.280 1.734 0.870 0.877 0.909 0.727 CB 1.134 E: 16 6.968 1.613 0.451 0.496 0.800 0.333 N 0.965 9 residues pruned to eliminate duplicates F: 6 2.365 1.741 0.341 0.100 1.000 0.400 CB 0.755 G: 34 35.908 1.852 0.923 0.933 0.970 0.788 CB 1.263 38 residues pruned to eliminate duplicates H: 22 23.318 1.710 0.750 0.911 1.000 0.905 CB 1.205 12 residues pruned to eliminate duplicates I: 9 12.879 1.780 0.653 0.818 1.000 0.875 O 1.174 J: 14 12.549 1.585 0.837 0.567 0.923 0.615 CB 1.213 K: 19 21.306 1.796 0.647 0.908 0.944 0.833 CB 1.276 13 residues pruned to eliminate duplicates L: 15 18.427 1.785 0.966 0.932 0.857 0.500 CB 1.143 M: 38 31.016 1.819 0.786 0.936 0.946 0.730 CB 1.156 34 residues pruned to eliminate duplicates N: 33 23.510 1.659 0.849 0.879 0.875 0.656 CB 1.123 15 residues pruned to eliminate duplicates O: 26 26.461 1.816 0.785 0.904 0.960 0.880 O 1.211 25 residues pruned to eliminate duplicates P: 14 20.099 1.816 0.691 0.859 1.000 0.846 CB 1.336 Q: 6 6.562 1.692 0.680 0.545 0.800 0.800 N 1.235 R: 28 21.856 1.707 0.907 0.873 0.889 0.667 CB 1.059 18 residues pruned to eliminate duplicates S: 37 24.735 1.749 1.033 0.898 0.861 0.500 CB 0.963 37 residues pruned to eliminate duplicates T: 10 4.523 1.576 0.658 0.319 0.667 0.556 N 1.056 U: 6 5.570 1.508 0.794 0.682 0.800 0.600 O 0.974 6 residues pruned to eliminate duplicates V: 21 21.730 1.739 0.874 0.912 0.900 0.750 CB 1.173 21 residues pruned to eliminate duplicates W: 8 6.468 1.614 0.686 0.395 0.857 0.571 CB 1.172 X: 8 5.356 1.539 0.344 0.487 0.857 0.286 N 1.157 8 residues pruned to eliminate duplicates Y: 7 8.769 1.718 0.488 0.643 0.833 0.500 CA 1.470 Z: 19 12.176 1.671 0.676 0.821 0.722 0.500 CB 1.074 Z: 29 11.615 1.751 0.646 0.353 0.643 0.250 N 1.390 34 residues pruned to eliminate duplicates Z: 16 21.748 1.782 1.003 0.927 1.000 0.733 CB 1.103 16 residues pruned to eliminate duplicates Z: 21 24.878 1.882 0.846 0.925 1.000 0.750 CB 1.124 21 residues pruned to eliminate duplicates Z: 13 9.928 1.578 0.667 0.669 0.833 0.333 CB 1.118 Z: 10 7.174 1.467 0.533 0.679 0.778 0.556 O 1.160 Z: 6 4.281 1.551 0.413 0.363 1.000 0.400 CB 1.012 Z: 35 34.651 1.848 0.928 0.923 0.971 0.824 CB 1.207 39 residues pruned to eliminate duplicates Z: 6 2.471 1.224 0.449 0.465 0.800 0.400 O 0.807 Z: 7 5.333 1.650 0.183 0.632 0.833 0.500 CB 1.183 Z: 16 16.512 1.711 0.811 0.855 0.933 0.733 O 1.088 8 residues pruned to eliminate duplicates Z: 20 25.182 1.849 0.742 0.879 0.947 0.842 CB 1.373 17 residues pruned to eliminate duplicates Z: 7 4.944 1.310 1.138 0.444 0.833 0.500 O 0.916 Z: 13 10.441 1.552 0.721 0.757 0.917 0.167 CB 0.979 Z: 27 29.465 1.799 0.850 0.918 1.000 0.692 CB 1.225 27 residues pruned to eliminate duplicates Z: 11 11.116 1.674 0.748 0.868 1.000 0.800 O 0.878 11 residues pruned to eliminate duplicates Z: 9 4.583 1.610 0.426 0.625 0.625 0.500 CB 1.003 Z: 18 22.800 1.734 0.766 0.895 0.941 0.824 O 1.375 18 residues pruned to eliminate duplicates Z: 17 16.341 1.599 0.744 0.873 0.875 0.688 CB 1.219 14 residues pruned to eliminate duplicates Z: 23 25.890 1.837 0.838 0.878 0.955 0.591 CB 1.243 23 residues pruned to eliminate duplicates Z: 19 24.782 1.753 0.920 0.847 1.000 0.778 CB 1.288 19 residues pruned to eliminate duplicates Z: 24 24.924 1.754 0.800 0.855 0.913 0.522 CB 1.331 24 residues pruned to eliminate duplicates Z: 18 17.234 1.753 0.606 0.811 0.941 0.706 CB 1.203 Z: 9 3.614 1.429 0.386 0.462 0.875 0.625 N 0.766 Z: 7 7.187 1.536 0.600 0.693 0.833 0.500 N 1.201 Z: 8 3.104 1.791 0.467 0.305 0.857 0.286 CB 0.647 Z: 16 12.532 1.588 0.934 0.901 1.000 0.800 CB 0.752 Z: 10 6.002 1.549 0.547 0.776 0.667 0.667 CB 0.982 10 residues pruned to eliminate duplicates Z: 11 16.557 1.729 0.808 0.873 0.900 0.900 O 1.356 Z: 8 3.392 1.551 -0.093 0.538 0.857 0.714 N 1.024 Z: 26 11.208 1.525 0.557 0.820 0.760 0.440 CB 0.942 Z: 32 31.469 1.824 0.837 0.892 0.968 0.742 CB 1.252 32 residues pruned to eliminate duplicates Z: 16 14.033 1.706 0.637 0.902 0.867 0.533 CB 1.068 16 residues pruned to eliminate duplicates Z: 9 8.379 1.642 0.477 0.768 0.750 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 13 3.023 1.460 0.457 0.320 0.750 0.417 CB 0.667 Z: 10 4.125 1.349 0.431 0.320 0.889 0.556 N 0.977 Z: 32 30.963 1.760 0.887 0.924 0.968 0.742 CB 1.215 51 residues pruned to eliminate duplicates Z: 12 12.153 1.695 0.618 0.785 0.909 0.455 CB 1.144 6 residues pruned to eliminate duplicates Z: 19 17.173 1.725 0.679 0.907 0.889 0.611 CB 1.118 19 residues pruned to eliminate duplicates Z: 9 8.174 1.650 0.498 0.798 0.875 0.875 CB 1.030 Z: 11 5.065 1.562 0.346 0.319 0.700 0.400 N 1.329 Z: 7 4.883 1.398 0.271 0.389 1.000 0.500 N 1.262 Z: 11 5.222 1.577 0.068 0.537 0.900 0.400 CB 1.050 Z: 14 11.966 1.665 0.639 0.856 0.846 0.308 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 6.463 1.414 0.499 0.655 0.875 0.500 N 1.067 Z: 12 2.578 1.413 0.424 0.239 0.636 0.364 CB 0.822 Z: 8 5.526 1.844 0.236 0.324 0.714 0.429 N 1.558 Z: 17 9.401 1.537 0.595 0.756 0.938 0.500 O 0.814 17 residues pruned to eliminate duplicates Z: 31 23.271 1.733 0.791 0.892 0.867 0.567 CB 1.134 31 residues pruned to eliminate duplicates Z: 17 23.717 1.911 0.887 0.872 0.938 0.812 CB 1.278 17 residues pruned to eliminate duplicates Z: 8 5.200 1.593 0.227 0.556 0.857 0.571 O 1.110 8 residues pruned to eliminate duplicates Z: 16 16.459 1.845 0.596 0.883 1.000 0.867 CB 1.044 16 residues pruned to eliminate duplicates Z: 8 5.650 1.619 0.401 0.589 0.857 0.429 CB 1.008 Z: 15 19.442 1.735 0.657 0.907 1.000 0.786 O 1.285 15 residues pruned to eliminate duplicates Z: 16 15.240 1.624 0.686 0.828 0.933 0.733 O 1.159 16 residues pruned to eliminate duplicates Z: 11 5.152 1.552 0.485 0.465 0.700 0.400 CB 1.046 Z: 24 25.903 1.925 0.741 0.948 0.957 0.913 CB 1.163 24 residues pruned to eliminate duplicates Z: 20 17.310 1.636 0.705 0.870 0.895 0.737 CB 1.161 20 residues pruned to eliminate duplicates Z: 7 3.541 1.615 0.185 0.694 0.833 0.833 CB 0.760 7 residues pruned to eliminate duplicates Z: 9 12.245 1.794 0.581 0.885 1.000 0.875 CB 1.102 9 residues pruned to eliminate duplicates Z: 11 9.664 1.669 0.797 0.878 0.900 0.900 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 7.545 1.661 0.566 0.685 0.875 0.500 N 0.990 Z: 7 7.251 1.798 0.471 0.768 0.833 0.667 O 1.059 7 residues pruned to eliminate duplicates Z: 11 12.266 1.553 0.774 0.852 1.000 0.800 CB 1.041 11 residues pruned to eliminate duplicates Z: 12 7.512 1.509 0.523 0.661 0.909 0.545 CB 0.933 12 residues pruned to eliminate duplicates Z: 14 11.739 1.554 0.548 0.911 0.923 0.692 CB 1.039 Z: 6 4.652 1.422 0.376 0.665 0.800 0.800 C 1.140 6 residues pruned to eliminate duplicates Z: 16 8.147 1.511 0.459 0.492 0.800 0.333 N 1.202 16 residues pruned to eliminate duplicates Z: 25 29.707 1.863 0.881 0.930 1.000 0.750 CB 1.210 24 residues pruned to eliminate duplicates Z: 14 5.194 1.577 0.529 0.457 0.692 0.385 CB 0.902 4 residues pruned to eliminate duplicates Z: 9 8.710 1.718 0.767 0.359 0.875 0.625 CB 1.350 Z: 9 9.845 1.676 0.576 0.887 0.875 0.750 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 7.195 1.689 0.536 0.512 0.875 0.500 N 1.107 Z: 29 25.086 1.747 0.688 0.896 0.893 0.750 O 1.290 37 residues pruned to eliminate duplicates Z: 11 5.936 1.487 0.573 0.389 0.800 0.500 N 1.128 11 residues pruned to eliminate duplicates Z: 6 3.363 1.543 0.608 0.737 0.800 0.400 CB 0.613 6 residues pruned to eliminate duplicates Z: 10 12.214 1.617 0.488 0.848 1.000 0.889 CB 1.255 8 residues pruned to eliminate duplicates Z: 25 14.049 1.685 0.735 0.490 0.792 0.375 CB 1.252 25 residues pruned to eliminate duplicates Z: 17 8.771 1.635 0.529 0.412 0.812 0.438 CB 1.185 17 residues pruned to eliminate duplicates Z: 8 3.206 1.326 0.270 0.479 0.857 0.571 CB 0.858 5 residues pruned to eliminate duplicates Z: 6 7.511 1.546 0.813 0.852 1.000 1.000 O 0.886 6 residues pruned to eliminate duplicates Z: 7 5.836 1.636 0.455 0.805 0.833 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 10 4.957 1.500 0.375 0.504 0.778 0.556 CB 1.026 Z: 6 2.047 1.533 0.300 0.263 0.600 0.200 CB 1.004 Z: 18 17.308 1.759 0.835 0.903 0.941 0.529 CB 0.985 18 residues pruned to eliminate duplicates Z: 9 6.563 1.391 0.575 0.507 1.000 0.250 N 1.051 Z: 9 6.361 1.538 0.528 0.439 0.875 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 7 3.010 1.571 0.434 0.441 0.667 0.500 N 0.869 Z: 10 9.850 1.590 0.774 0.822 1.000 0.889 CB 0.880 10 residues pruned to eliminate duplicates Z: 7 2.487 1.310 0.596 0.335 0.667 0.333 CB 0.872 Z: 9 7.540 1.691 0.486 0.764 0.875 0.625 CB 0.959 9 residues pruned to eliminate duplicates Z: 9 6.402 1.649 0.551 0.773 0.625 0.125 O 1.112 9 residues pruned to eliminate duplicates Z: 6 8.727 1.570 0.869 0.680 1.000 0.600 CB 1.126 4 residues pruned to eliminate duplicates Z: 25 12.606 1.651 0.583 0.656 0.958 0.667 CB 0.889 16 residues pruned to eliminate duplicates Z: 8 4.662 1.513 0.796 0.356 0.714 0.429 CB 1.061 Z: 15 9.600 1.495 0.448 0.732 0.857 0.357 CB 1.122 15 residues pruned to eliminate duplicates Z: 11 9.871 1.680 0.354 0.746 0.900 0.600 CB 1.224 11 residues pruned to eliminate duplicates Z: 17 19.794 1.754 0.743 0.889 1.000 0.812 CB 1.166 17 residues pruned to eliminate duplicates Z: 7 2.408 1.585 0.236 0.299 0.667 0.500 O 0.942 Z: 6 3.986 1.346 0.435 0.607 0.800 0.400 CB 1.042 Z: 15 19.192 1.813 0.987 0.839 1.000 0.786 CB 1.063 15 residues pruned to eliminate duplicates Z: 7 4.771 1.638 0.522 0.523 0.667 0.667 CB 1.145 Z: 7 5.962 1.568 0.323 0.532 0.833 0.500 CB 1.365 Z: 14 9.279 1.509 0.687 0.816 0.846 0.769 CB 0.908 22 residues pruned to eliminate duplicates Z: 26 11.058 1.376 0.642 0.765 0.880 0.480 CB 0.879 18 residues pruned to eliminate duplicates Z: 6 4.129 1.440 0.750 0.818 0.600 0.600 CB 0.927 Z: 8 7.729 1.708 0.315 0.714 1.000 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 4.619 1.299 0.547 0.620 0.833 0.667 CB 1.005 Z: 12 8.685 1.591 0.404 0.781 0.818 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 15 13.728 1.506 0.734 0.884 0.929 0.929 CB 1.093 15 residues pruned to eliminate duplicates Z: 7 5.838 1.570 0.724 0.455 1.000 0.333 CB 0.922 Z: 15 13.968 1.603 0.872 0.869 0.929 0.500 CB 0.978 15 residues pruned to eliminate duplicates Z: 15 17.532 1.834 0.707 0.843 0.857 0.500 CB 1.300 15 residues pruned to eliminate duplicates Z: 16 14.656 1.700 0.577 0.850 0.867 0.533 O 1.207 16 residues pruned to eliminate duplicates Z: 7 3.262 1.655 0.835 0.391 0.833 0.333 CB 0.590 Z: 13 8.945 1.343 0.595 0.873 0.917 0.667 CB 0.958 Z: 10 3.604 1.642 0.540 0.746 0.889 0.889 CB 0.429 10 residues pruned to eliminate duplicates Z: 14 7.748 1.552 0.482 0.502 0.923 0.538 N 1.010 27 residues pruned to eliminate duplicates Z: 12 8.913 1.497 0.445 0.854 0.909 0.727 O 1.009 12 residues pruned to eliminate duplicates Z: 14 13.178 1.576 0.919 0.782 0.846 0.308 CB 1.114 13 residues pruned to eliminate duplicates 7 1.411 1.210 0.378 0.307 0.500 0.500 N 0.856 ? Z: 10 11.470 1.608 0.689 0.762 0.889 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 8 2.267 1.462 0.719 0.395 0.571 0.286 N 0.667 Z: 7 7.822 1.852 0.642 0.882 1.000 0.833 CB 0.759 7 residues pruned to eliminate duplicates Z: 7 6.813 1.671 0.316 0.866 1.000 0.833 O 0.926 7 residues pruned to eliminate duplicates Z: 6 3.446 1.576 0.300 0.368 0.800 0.600 CB 1.083 5 residues pruned to eliminate duplicates Z: 10 9.401 1.667 0.593 0.799 0.778 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 3.564 1.502 0.183 0.485 0.714 0.571 N 1.078 Z: 7 4.539 1.532 0.326 0.414 0.833 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 11 5.936 1.618 0.416 0.613 0.800 0.500 CB 0.920 11 residues pruned to eliminate duplicates 8 1.765 1.318 0.176 0.302 0.714 0.429 CB 0.751 ? Z: 6 2.788 1.123 0.563 0.410 0.800 0.600 CB 0.976 Z: 12 3.597 1.369 0.509 0.361 0.636 0.273 O 0.959 12 residues pruned to eliminate duplicates Z: 18 13.798 1.793 0.406 0.813 0.941 0.765 CB 1.074 18 residues pruned to eliminate duplicates 331 residues left after pruning, divided into chains as follows: A: 42 B: 7 C: 59 D: 7 E: 24 F: 14 G: 42 H: 14 I: 19 J: 9 K: 25 L: 36 M: 13 N: 20 CC for partial structure against native data = 41.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.772, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.799, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.802, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1298 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 22.224 1.907 0.710 0.880 0.850 0.800 CB 1.300 B: 38 30.009 1.847 0.618 0.882 0.892 0.622 CB 1.339 21 residues pruned to eliminate duplicates C: 33 27.284 1.879 0.569 0.851 0.938 0.781 CB 1.291 33 residues pruned to eliminate duplicates D: 20 20.829 1.843 0.991 0.898 0.947 0.737 CB 0.983 E: 15 17.248 2.052 0.342 0.917 1.000 0.929 CB 1.182 F: 17 19.137 1.945 0.789 0.868 0.938 0.625 CB 1.072 17 residues pruned to eliminate duplicates G: 16 5.526 1.539 0.515 0.297 0.733 0.467 CB 1.047 H: 7 6.915 1.700 0.606 0.840 1.000 0.833 CB 0.772 I: 17 14.651 1.720 0.797 0.769 0.938 0.812 CB 0.996 12 residues pruned to eliminate duplicates J: 20 15.894 1.668 0.642 0.806 0.789 0.526 CB 1.291 K: 6 4.886 2.114 0.464 0.343 0.600 0.600 CB 1.396 L: 27 23.270 1.843 0.624 0.897 0.885 0.538 CB 1.234 27 residues pruned to eliminate duplicates M: 25 19.634 1.734 0.631 0.888 0.958 0.875 CB 1.066 25 residues pruned to eliminate duplicates N: 21 17.317 1.722 0.597 0.854 0.850 0.550 O 1.223 O: 23 22.931 1.843 0.655 0.896 1.000 0.909 CB 1.149 16 residues pruned to eliminate duplicates P: 19 9.581 1.750 0.630 0.486 0.667 0.389 CB 1.204 13 residues pruned to eliminate duplicates Q: 22 9.126 1.620 0.742 0.436 0.762 0.333 N 0.989 R: 16 17.577 1.956 0.700 0.891 0.867 0.800 CB 1.133 16 residues pruned to eliminate duplicates S: 22 17.536 1.745 0.732 0.859 0.905 0.762 CB 1.030 17 residues pruned to eliminate duplicates T: 6 2.620 1.448 0.257 0.299 0.800 0.800 CB 1.007 U: 21 18.345 1.621 0.920 0.928 0.950 0.800 CB 0.971 V: 11 8.328 1.829 0.462 0.790 1.000 0.800 CB 0.764 W: 6 3.339 1.512 0.595 0.254 0.800 0.200 CB 1.027 X: 14 19.034 1.877 0.762 0.863 0.923 0.769 CB 1.269 14 residues pruned to eliminate duplicates Y: 17 16.037 1.997 0.196 0.901 1.000 0.875 CB 1.198 17 residues pruned to eliminate duplicates Z: 11 5.341 1.622 0.198 0.516 0.800 0.500 CB 1.069 Z: 8 8.055 1.881 0.709 0.829 1.000 0.714 CB 0.713 Z: 9 4.577 1.880 0.652 0.539 0.875 0.750 CB 0.573 Z: 13 4.809 1.485 0.435 0.318 0.750 0.417 CB 1.062 7 residues pruned to eliminate duplicates Z: 25 21.654 1.792 0.704 0.893 0.917 0.750 CB 1.134 18 residues pruned to eliminate duplicates Z: 19 19.274 1.838 0.578 0.856 0.889 0.556 CB 1.299 11 residues pruned to eliminate duplicates Z: 10 6.154 1.991 0.217 0.899 1.000 0.778 CB 0.605 12 residues pruned to eliminate duplicates Z: 9 7.829 1.894 0.035 0.521 1.000 0.375 CB 1.382 Z: 15 17.810 1.823 0.597 0.893 1.000 0.786 O 1.174 Z: 8 3.201 1.760 0.204 0.342 0.571 0.429 CB 1.187 Z: 16 21.564 1.758 0.746 0.901 1.000 0.733 O 1.294 15 residues pruned to eliminate duplicates Z: 21 15.341 1.669 0.773 0.878 0.900 0.600 CB 0.934 19 residues pruned to eliminate duplicates Z: 9 4.654 1.450 0.276 0.533 0.750 0.500 CB 1.149 Z: 21 24.560 1.929 0.696 0.869 1.000 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 13 6.462 1.777 0.676 0.741 0.833 0.750 CB 0.606 12 residues pruned to eliminate duplicates Z: 16 18.942 1.912 0.728 0.899 1.000 0.867 CB 1.058 16 residues pruned to eliminate duplicates Z: 12 5.635 1.653 0.441 0.430 0.818 0.545 CB 0.937 12 residues pruned to eliminate duplicates Z: 7 5.918 1.646 0.411 0.612 0.667 0.500 N 1.404 Z: 7 6.433 1.670 0.372 0.771 0.833 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 14 17.333 1.851 0.567 0.893 0.923 0.923 CB 1.289 13 residues pruned to eliminate duplicates Z: 7 11.387 1.796 0.617 0.855 1.000 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 10.335 1.784 0.563 0.867 1.000 0.857 CB 1.025 Z: 6 4.656 1.642 0.942 0.352 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 9 3.925 1.637 0.317 0.288 0.750 0.625 CB 1.089 Z: 7 4.403 1.469 0.024 0.575 1.000 0.667 N 1.112 Z: 7 4.774 1.629 0.267 0.425 1.000 0.500 CB 1.021 Z: 11 12.207 1.870 0.621 0.870 1.000 0.700 CB 0.929 11 residues pruned to eliminate duplicates Z: 12 13.639 1.858 0.725 0.856 1.000 0.727 CB 0.946 12 residues pruned to eliminate duplicates Z: 13 19.001 1.673 0.810 0.938 1.000 0.917 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 5.261 1.397 0.388 0.516 0.857 0.571 N 1.178 6 1.198 1.269 0.848 0.301 0.400 0.400 N 0.713 ? Z: 17 14.898 1.661 0.641 0.840 0.938 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 4.455 1.560 0.673 0.386 0.667 0.667 N 1.180 Z: 15 11.212 1.549 0.666 0.816 0.857 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 7.564 1.521 0.507 0.853 0.900 0.700 CB 0.857 11 residues pruned to eliminate duplicates Z: 7 3.431 1.497 0.372 0.172 0.833 0.333 CB 1.218 Z: 6 2.816 1.494 0.842 0.474 0.600 0.400 CB 0.783 Z: 16 19.756 1.661 0.824 0.928 1.000 0.800 CB 1.179 2 residues pruned to eliminate duplicates Z: 9 4.172 1.630 0.500 0.430 0.875 0.375 CB 0.742 Z: 9 6.269 1.531 0.286 0.841 0.875 0.875 CB 0.960 Z: 15 14.241 1.778 0.383 0.892 1.000 0.857 CB 1.113 9 residues pruned to eliminate duplicates Z: 7 4.192 1.473 0.257 0.516 0.833 0.667 CB 1.091 Z: 13 8.138 1.739 0.686 0.522 0.750 0.500 O 1.045 13 residues pruned to eliminate duplicates Z: 6 2.346 1.683 0.292 0.881 1.000 1.000 CB 0.349 Z: 15 13.710 1.704 0.365 0.925 1.000 0.929 CB 1.106 15 residues pruned to eliminate duplicates Z: 7 3.921 1.381 0.145 0.541 0.833 0.667 O 1.167 Z: 12 17.417 1.850 0.867 0.827 0.909 0.636 O 1.261 12 residues pruned to eliminate duplicates Z: 23 25.766 1.705 0.683 0.904 1.000 0.864 CB 1.363 22 residues pruned to eliminate duplicates Z: 6 2.172 1.538 0.292 0.296 0.600 0.600 O 1.023 Z: 7 3.187 1.713 -0.134 0.729 1.000 0.500 CB 0.714 Z: 12 8.691 1.901 0.419 0.684 0.909 0.636 CB 0.902 11 residues pruned to eliminate duplicates Z: 34 23.212 1.751 0.575 0.873 0.970 0.788 CB 1.100 34 residues pruned to eliminate duplicates Z: 17 15.608 1.923 0.365 0.921 1.000 1.000 CB 1.046 15 residues pruned to eliminate duplicates Z: 17 10.831 1.616 0.729 0.894 0.938 0.688 CB 0.742 17 residues pruned to eliminate duplicates Z: 6 3.626 1.578 0.250 0.807 0.600 0.400 N 1.048 Z: 17 15.492 1.757 0.542 0.833 0.938 0.750 O 1.144 17 residues pruned to eliminate duplicates Z: 15 5.051 1.884 0.454 0.868 1.000 0.786 CB 0.360 15 residues pruned to eliminate duplicates Z: 21 17.853 1.762 0.610 0.841 0.950 0.750 CB 1.105 21 residues pruned to eliminate duplicates Z: 15 8.064 1.623 0.193 0.478 1.000 0.571 CB 1.138 Z: 11 3.072 1.501 0.085 0.363 0.700 0.500 CB 0.987 Z: 12 13.172 1.857 0.851 0.884 0.909 0.818 CB 0.918 12 residues pruned to eliminate duplicates Z: 11 3.041 1.476 0.147 0.278 0.600 0.300 CB 1.217 Z: 9 5.988 1.757 0.432 0.468 0.750 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 10.090 1.634 0.540 0.783 1.000 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 15 7.239 1.592 0.551 0.466 0.643 0.214 O 1.262 Z: 11 11.175 1.669 0.569 0.868 0.800 0.600 N 1.232 11 residues pruned to eliminate duplicates Z: 7 3.184 1.593 0.664 0.393 0.833 0.667 CB 0.659 5 residues pruned to eliminate duplicates Z: 6 3.773 1.470 -0.008 0.839 1.000 0.800 O 0.864 Z: 23 22.132 1.768 0.541 0.909 0.955 0.682 CB 1.287 23 residues pruned to eliminate duplicates Z: 7 4.842 1.901 0.074 0.244 1.000 0.833 CB 1.302 7 residues pruned to eliminate duplicates Z: 6 6.225 1.678 0.098 0.593 1.000 0.600 CB 1.383 Z: 14 13.820 1.880 0.465 0.740 0.923 0.692 CB 1.216 14 residues pruned to eliminate duplicates Z: 27 22.766 1.842 0.661 0.874 0.885 0.692 CB 1.202 27 residues pruned to eliminate duplicates Z: 6 2.821 1.640 0.291 0.770 0.800 0.800 CB 0.586 Z: 30 21.410 1.750 0.655 0.868 0.862 0.724 O 1.164 30 residues pruned to eliminate duplicates Z: 10 19.805 1.819 0.805 0.858 1.000 0.778 CB 1.481 10 residues pruned to eliminate duplicates Z: 15 9.456 1.731 0.512 0.863 0.929 0.929 CB 0.763 15 residues pruned to eliminate duplicates Z: 22 22.081 1.708 0.903 0.866 0.952 0.619 CB 1.140 22 residues pruned to eliminate duplicates Z: 7 2.154 1.478 0.890 0.377 0.833 0.333 CB 0.431 Z: 12 5.493 1.565 0.132 0.275 0.909 0.545 N 1.326 11 residues pruned to eliminate duplicates Z: 15 15.116 1.726 0.774 0.837 0.857 0.500 CB 1.151 15 residues pruned to eliminate duplicates Z: 10 5.651 1.343 0.750 0.720 0.889 0.444 CB 0.739 Z: 10 5.174 1.553 0.650 0.503 0.667 0.667 CB 1.006 Z: 17 10.113 1.669 0.674 0.807 0.688 0.438 CB 1.007 17 residues pruned to eliminate duplicates 6 1.550 1.175 0.174 0.396 0.600 0.400 CB 0.934 ? Z: 14 15.072 1.709 0.702 0.837 0.923 0.692 O 1.164 14 residues pruned to eliminate duplicates Z: 9 5.067 1.804 0.178 0.887 1.000 1.000 CB 0.608 6 residues pruned to eliminate duplicates Z: 7 4.865 1.567 0.485 0.746 0.667 0.667 CB 1.028 Z: 16 9.710 1.570 0.136 0.738 0.933 0.533 CB 1.217 33 residues pruned to eliminate duplicates Z: 10 4.595 1.410 0.481 0.453 0.778 0.333 N 0.989 Z: 6 2.464 1.572 0.299 0.144 0.800 0.200 N 1.047 Z: 24 20.339 1.826 0.851 0.751 0.913 0.478 CB 1.099 24 residues pruned to eliminate duplicates 6 1.381 1.251 0.240 0.403 0.600 0.200 N 0.735 ? Z: 7 4.958 1.442 0.892 0.708 0.667 0.667 N 0.921 Z: 8 2.676 1.520 0.213 0.281 1.000 0.571 CB 0.703 Z: 8 4.924 1.618 0.794 0.431 0.714 0.286 O 0.964 8 residues pruned to eliminate duplicates Z: 6 3.034 1.377 0.377 0.348 0.800 0.200 CB 1.055 Z: 13 6.678 1.514 0.383 0.527 0.750 0.417 O 1.195 13 residues pruned to eliminate duplicates Z: 8 8.150 1.785 1.001 0.763 0.714 0.286 CB 0.956 8 residues pruned to eliminate duplicates Z: 15 9.120 1.734 0.430 0.449 0.786 0.357 N 1.319 25 residues pruned to eliminate duplicates Z: 7 4.223 1.599 0.675 0.363 1.000 0.833 CB 0.746 Z: 18 10.664 1.618 0.490 0.593 0.882 0.588 CB 1.113 18 residues pruned to eliminate duplicates 7 1.766 1.897 -0.029 0.870 1.000 1.000 CB 0.286 ? Z: 6 3.519 1.588 0.500 0.591 0.800 0.800 CB 0.757 Z: 12 5.620 1.523 0.566 0.496 0.636 0.455 N 1.122 12 residues pruned to eliminate duplicates Z: 12 12.502 1.644 0.721 0.830 0.818 0.455 O 1.224 12 residues pruned to eliminate duplicates Z: 7 4.044 1.603 0.477 0.368 0.667 0.333 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 9.214 1.724 0.552 0.433 0.909 0.636 CB 1.223 13 residues pruned to eliminate duplicates 6 1.578 1.023 0.172 0.368 1.000 0.400 CB 0.678 ? Z: 7 3.529 1.673 0.402 0.366 0.833 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 8 2.717 1.624 0.634 0.212 0.429 0.429 N 1.269 4 residues pruned to eliminate duplicates Z: 8 3.369 1.559 0.817 0.362 0.714 0.571 CB 0.730 Z: 14 17.771 1.879 0.921 0.864 1.000 0.692 CB 1.001 14 residues pruned to eliminate duplicates Z: 32 22.684 1.745 0.820 0.871 0.806 0.484 CB 1.160 30 residues pruned to eliminate duplicates Z: 7 3.783 1.641 0.431 0.622 0.833 0.667 CB 0.703 Z: 7 2.075 1.311 0.360 0.367 0.667 0.500 CB 0.823 Z: 6 3.431 1.300 0.365 0.682 0.800 0.600 O 0.915 Z: 18 23.475 2.013 0.646 0.871 0.941 0.529 CB 1.331 25 residues pruned to eliminate duplicates Z: 7 6.453 1.655 0.082 0.592 1.000 0.833 CB 1.346 6 1.460 1.358 0.687 0.229 0.800 0.200 CB 0.489 ? Z: 6 3.381 1.269 0.506 0.548 0.800 0.400 O 0.943 Z: 6 2.818 1.274 0.623 0.320 0.800 0.800 N 0.929 Z: 6 2.867 1.607 0.313 0.533 0.800 0.400 N 0.735 Z: 23 20.104 1.824 0.740 0.791 0.955 0.318 CB 1.096 23 residues pruned to eliminate duplicates Z: 10 5.128 1.465 0.341 0.422 0.889 0.444 CB 1.062 Z: 7 4.120 1.425 0.285 0.736 0.667 0.500 O 1.115 Z: 8 3.807 2.030 0.518 0.706 1.000 0.714 CB 0.387 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.295 1.541 0.255 0.400 0.714 0.143 CB 1.306 5 residues pruned to eliminate duplicates Z: 15 15.967 1.698 0.610 0.864 0.929 0.571 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 7.166 1.521 0.474 0.661 0.786 0.357 O 0.936 15 residues pruned to eliminate duplicates Z: 11 9.498 1.785 0.375 0.835 0.800 0.800 CB 1.146 11 residues pruned to eliminate duplicates Z: 15 11.630 1.682 0.731 0.676 0.786 0.429 CB 1.156 15 residues pruned to eliminate duplicates Z: 28 13.248 1.710 0.577 0.684 0.778 0.556 CB 1.027 28 residues pruned to eliminate duplicates Z: 14 7.870 1.746 0.619 0.572 0.846 0.538 CB 0.852 14 residues pruned to eliminate duplicates Z: 12 6.596 1.839 0.069 0.679 1.000 0.545 CB 0.858 12 residues pruned to eliminate duplicates Z: 18 10.079 1.758 0.554 0.629 0.824 0.588 CB 0.963 18 residues pruned to eliminate duplicates Z: 14 13.460 1.853 0.453 0.792 0.923 0.846 CB 1.163 14 residues pruned to eliminate duplicates Z: 15 6.958 1.759 0.544 0.692 0.786 0.429 CB 0.731 15 residues pruned to eliminate duplicates Z: 13 9.459 1.867 0.532 0.698 0.750 0.583 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 4.992 1.791 0.794 0.637 0.500 0.333 CB 1.115 7 residues pruned to eliminate duplicates Z: 14 13.680 1.726 0.855 0.791 0.846 0.538 N 1.084 14 residues pruned to eliminate duplicates Z: 17 11.836 1.781 0.765 0.659 0.812 0.438 CB 1.000 17 residues pruned to eliminate duplicates Z: 26 15.067 1.658 0.663 0.669 0.880 0.400 CB 1.062 26 residues pruned to eliminate duplicates Z: 21 22.233 1.798 0.850 0.816 0.900 0.500 CB 1.263 21 residues pruned to eliminate duplicates Z: 16 12.481 1.669 0.622 0.715 0.733 0.200 N 1.337 16 residues pruned to eliminate duplicates Z: 12 13.162 1.756 1.136 0.777 0.727 0.273 CB 1.139 12 residues pruned to eliminate duplicates Z: 23 13.309 1.617 0.766 0.726 0.864 0.500 CB 0.938 23 residues pruned to eliminate duplicates Z: 21 15.784 1.759 0.700 0.724 0.900 0.550 CB 1.072 21 residues pruned to eliminate duplicates Z: 14 10.210 1.677 0.607 0.687 0.769 0.615 CB 1.150 14 residues pruned to eliminate duplicates Z: 14 15.015 1.840 0.592 0.671 0.923 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 22 22.984 1.857 0.861 0.787 0.952 0.476 CB 1.184 22 residues pruned to eliminate duplicates Z: 17 14.401 1.766 0.572 0.706 0.938 0.375 CB 1.147 17 residues pruned to eliminate duplicates Z: 14 14.356 1.889 0.639 0.717 0.769 0.462 CB 1.373 14 residues pruned to eliminate duplicates Z: 8 14.966 2.033 0.599 0.633 1.000 0.714 N 1.536 8 residues pruned to eliminate duplicates Z: 16 17.434 1.851 0.669 0.788 0.867 0.600 CB 1.305 16 residues pruned to eliminate duplicates Z: 12 12.170 1.897 0.674 0.641 0.727 0.364 CB 1.393 12 residues pruned to eliminate duplicates Z: 22 13.041 1.827 0.438 0.594 0.810 0.619 CB 1.223 22 residues pruned to eliminate duplicates Z: 35 20.280 1.798 0.720 0.758 0.853 0.441 CB 1.048 35 residues pruned to eliminate duplicates Z: 21 12.611 1.719 0.832 0.658 0.850 0.500 CB 0.910 21 residues pruned to eliminate duplicates Z: 21 17.209 1.827 0.568 0.733 0.850 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 32 22.466 1.859 0.779 0.850 0.806 0.613 CB 1.121 32 residues pruned to eliminate duplicates Z: 18 16.229 1.885 0.545 0.866 0.941 0.588 CB 1.052 18 residues pruned to eliminate duplicates Z: 10 6.863 1.785 0.521 0.714 0.667 0.556 CB 1.041 10 residues pruned to eliminate duplicates Z: 8 9.586 1.841 0.629 0.799 0.857 0.857 CB 1.085 8 residues pruned to eliminate duplicates Z: 18 16.434 1.878 0.650 0.817 0.824 0.529 CB 1.186 18 residues pruned to eliminate duplicates Z: 11 9.684 1.674 0.676 0.770 0.900 0.700 CB 0.955 11 residues pruned to eliminate duplicates Z: 9 3.349 1.678 0.334 0.361 0.750 0.500 CB 0.819 5 residues pruned to eliminate duplicates Z: 14 21.146 2.047 0.521 0.883 1.000 0.769 CB 1.362 14 residues pruned to eliminate duplicates Z: 16 20.825 1.952 0.483 0.896 1.000 0.800 CB 1.331 17 residues pruned to eliminate duplicates Z: 14 20.347 2.068 0.488 0.926 1.000 0.923 CB 1.286 15 residues pruned to eliminate duplicates Z: 16 17.031 2.012 0.276 0.917 1.000 1.000 CB 1.208 15 residues pruned to eliminate duplicates Z: 19 20.381 1.945 0.392 0.919 1.000 0.944 CB 1.250 16 residues pruned to eliminate duplicates Z: 16 19.407 2.022 0.334 0.933 1.000 0.933 CB 1.296 16 residues pruned to eliminate duplicates Z: 19 17.643 2.030 0.241 0.704 0.889 0.833 CB 1.543 19 residues pruned to eliminate duplicates Z: 15 17.049 1.990 0.395 0.736 0.929 0.857 CB 1.430 15 residues pruned to eliminate duplicates Z: 24 18.447 1.861 0.466 0.639 0.913 0.696 CB 1.356 29 residues pruned to eliminate duplicates Z: 18 19.725 1.981 0.419 0.942 1.000 0.941 CB 1.180 19 residues pruned to eliminate duplicates Z: 19 15.797 1.878 0.705 0.806 0.778 0.611 CB 1.145 18 residues pruned to eliminate duplicates Z: 18 19.277 1.969 0.470 0.919 1.000 1.000 CB 1.138 18 residues pruned to eliminate duplicates Z: 27 16.755 1.887 0.294 0.680 0.885 0.731 CB 1.290 27 residues pruned to eliminate duplicates Z: 26 17.740 1.871 0.457 0.621 0.960 0.560 CB 1.210 26 residues pruned to eliminate duplicates Z: 20 12.490 1.850 0.445 0.714 0.895 0.684 CB 0.986 20 residues pruned to eliminate duplicates Z: 26 14.769 1.888 0.392 0.633 0.840 0.480 CB 1.181 26 residues pruned to eliminate duplicates Z: 8 4.303 1.938 0.118 0.176 0.714 0.429 O 1.555 7 residues pruned to eliminate duplicates Z: 20 16.725 1.881 0.670 0.788 0.842 0.421 CB 1.126 27 residues pruned to eliminate duplicates Z: 14 6.948 1.784 0.682 0.417 0.615 0.308 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 8.980 1.657 1.018 0.381 0.833 0.500 CB 1.494 7 residues pruned to eliminate duplicates Z: 9 7.100 1.877 0.693 0.262 0.750 0.500 CB 1.382 10 residues pruned to eliminate duplicates Z: 14 9.328 1.739 0.591 0.710 0.769 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 36 21.090 1.815 0.563 0.687 0.914 0.600 CB 1.158 43 residues pruned to eliminate duplicates Z: 10 10.930 1.896 0.661 0.880 1.000 0.778 CB 0.839 10 residues pruned to eliminate duplicates Z: 18 10.017 1.821 0.555 0.527 0.824 0.529 CB 1.015 18 residues pruned to eliminate duplicates Z: 10 5.204 1.744 0.419 0.574 0.667 0.333 CB 0.979 10 residues pruned to eliminate duplicates Z: 18 16.680 1.790 0.625 0.799 0.941 0.706 CB 1.138 18 residues pruned to eliminate duplicates Z: 24 19.691 1.900 0.677 0.618 0.913 0.696 CB 1.262 24 residues pruned to eliminate duplicates Z: 20 20.029 1.859 0.735 0.781 0.947 0.737 CB 1.174 20 residues pruned to eliminate duplicates Z: 20 17.839 1.907 0.738 0.783 0.947 0.579 CB 1.016 20 residues pruned to eliminate duplicates Z: 18 17.898 1.859 0.890 0.730 1.000 0.529 CB 1.005 18 residues pruned to eliminate duplicates Z: 24 16.864 1.818 0.698 0.642 0.870 0.478 CB 1.146 24 residues pruned to eliminate duplicates Z: 52 21.684 1.801 0.602 0.541 0.863 0.529 CB 1.172 52 residues pruned to eliminate duplicates Z: 14 8.077 1.729 0.912 0.668 0.769 0.308 CB 0.754 14 residues pruned to eliminate duplicates Z: 21 16.837 1.827 0.760 0.736 0.950 0.550 CB 0.997 21 residues pruned to eliminate duplicates Z: 23 17.995 1.830 0.845 0.757 0.818 0.591 CB 1.105 23 residues pruned to eliminate duplicates Z: 26 19.128 1.746 1.065 0.645 0.760 0.360 CB 1.220 26 residues pruned to eliminate duplicates Z: 22 24.821 1.865 0.734 0.837 1.000 0.667 CB 1.253 22 residues pruned to eliminate duplicates Z: 15 13.792 1.699 0.638 0.842 0.929 0.500 CB 1.063 15 residues pruned to eliminate duplicates Z: 8 4.056 1.619 0.465 0.652 0.571 0.571 N 0.982 8 residues pruned to eliminate duplicates Z: 22 10.580 1.667 0.491 0.746 0.714 0.381 CB 1.044 22 residues pruned to eliminate duplicates Z: 19 10.936 1.645 0.480 0.582 0.778 0.611 CB 1.258 19 residues pruned to eliminate duplicates Z: 10 4.389 1.498 0.388 0.475 0.889 0.778 CB 0.812 10 residues pruned to eliminate duplicates Z: 10 6.357 1.641 0.377 0.635 0.778 0.667 O 1.062 10 residues pruned to eliminate duplicates Z: 8 8.386 1.661 0.607 0.660 1.000 0.714 CB 1.024 8 residues pruned to eliminate duplicates Z: 27 17.965 1.773 0.673 0.625 0.846 0.577 CB 1.247 27 residues pruned to eliminate duplicates Z: 13 5.671 1.580 0.440 0.434 0.750 0.500 N 1.027 13 residues pruned to eliminate duplicates Z: 31 16.105 1.753 0.724 0.672 0.733 0.267 CB 1.132 40 residues pruned to eliminate duplicates Z: 30 20.156 1.799 0.678 0.699 0.862 0.552 CB 1.200 30 residues pruned to eliminate duplicates Z: 9 6.198 1.557 0.638 0.600 0.625 0.500 N 1.249 8 residues pruned to eliminate duplicates Z: 8 5.708 1.646 0.836 0.652 0.571 0.143 O 1.085 9 residues pruned to eliminate duplicates Z: 9 8.472 1.606 1.164 0.699 0.625 0.125 CB 1.150 8 residues pruned to eliminate duplicates Z: 13 9.256 1.596 0.780 0.695 0.750 0.500 CB 1.050 13 residues pruned to eliminate duplicates Z: 8 5.671 1.671 0.770 0.630 0.571 0.286 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 6.505 1.625 0.459 0.728 0.750 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 3.072 1.621 0.098 0.286 0.800 0.800 O 1.227 Z: 6 3.362 1.618 0.644 0.695 0.400 0.400 CB 1.183 Z: 16 17.381 1.746 0.671 0.883 1.000 0.800 O 1.112 21 residues pruned to eliminate duplicates Z: 21 20.216 1.759 0.615 0.895 0.900 0.650 CB 1.268 19 residues pruned to eliminate duplicates Z: 20 19.374 1.732 0.780 0.886 0.947 0.737 CB 1.098 20 residues pruned to eliminate duplicates Z: 21 13.965 1.733 0.402 0.603 0.900 0.400 CB 1.294 21 residues pruned to eliminate duplicates Z: 19 15.848 1.775 0.520 0.621 0.889 0.389 N 1.389 19 residues pruned to eliminate duplicates Z: 8 7.676 1.709 0.830 0.611 0.714 0.429 N 1.168 8 residues pruned to eliminate duplicates Z: 16 14.185 1.781 0.661 0.747 0.733 0.600 O 1.354 16 residues pruned to eliminate duplicates Z: 19 14.618 1.761 0.530 0.647 0.833 0.444 N 1.337 19 residues pruned to eliminate duplicates Z: 25 16.275 1.691 0.572 0.622 0.833 0.500 CB 1.336 25 residues pruned to eliminate duplicates Z: 14 17.310 1.826 0.746 0.805 0.846 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 22 15.552 1.739 0.501 0.756 0.810 0.429 N 1.278 18 residues pruned to eliminate duplicates Z: 21 17.947 1.757 0.739 0.818 0.800 0.750 CB 1.246 21 residues pruned to eliminate duplicates Z: 25 16.009 1.717 0.516 0.714 0.917 0.625 CB 1.129 25 residues pruned to eliminate duplicates Z: 17 17.398 1.824 0.706 0.809 0.812 0.750 CB 1.314 17 residues pruned to eliminate duplicates Z: 22 18.442 1.809 0.513 0.763 0.857 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 16 15.472 1.811 0.575 0.816 0.867 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 10 7.332 1.557 0.559 0.728 1.000 0.444 CB 0.820 10 residues pruned to eliminate duplicates Z: 9 8.863 1.784 0.631 0.772 0.875 0.375 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 6.454 1.726 0.189 0.627 0.857 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 16 9.058 1.550 0.324 0.567 0.867 0.600 O 1.234 16 residues pruned to eliminate duplicates Z: 22 21.404 1.710 0.771 0.806 0.905 0.810 CB 1.305 20 residues pruned to eliminate duplicates Z: 13 11.724 1.726 0.421 0.850 0.917 0.667 CB 1.115 13 residues pruned to eliminate duplicates Z: 13 10.461 1.593 0.685 0.709 0.833 0.583 CB 1.117 13 residues pruned to eliminate duplicates Z: 12 6.292 1.653 0.026 0.570 0.909 0.909 CB 1.150 9 residues pruned to eliminate duplicates Z: 14 10.720 1.684 0.334 0.922 1.000 1.000 CB 0.931 14 residues pruned to eliminate duplicates Z: 12 10.395 1.677 0.324 0.812 0.818 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 14 11.501 1.683 0.307 0.748 0.923 0.692 CB 1.259 15 residues pruned to eliminate duplicates Z: 16 14.194 1.630 0.450 0.889 1.000 0.733 CB 1.117 17 residues pruned to eliminate duplicates Z: 13 9.918 1.721 0.318 0.852 0.917 0.833 CB 1.019 13 residues pruned to eliminate duplicates Z: 7 4.888 1.569 0.461 0.691 0.667 0.333 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 7.431 1.515 0.806 0.866 1.000 0.333 CB 0.812 Z: 6 2.821 1.524 0.487 0.725 0.600 0.200 CB 0.757 6 residues pruned to eliminate duplicates Z: 27 16.717 1.834 0.590 0.566 0.808 0.538 CB 1.306 27 residues pruned to eliminate duplicates Z: 14 15.469 1.883 0.506 0.726 1.000 0.615 CB 1.234 11 residues pruned to eliminate duplicates Z: 17 20.397 1.813 0.795 0.871 0.875 0.688 CB 1.305 17 residues pruned to eliminate duplicates Z: 18 10.775 1.802 0.295 0.585 0.765 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 17 12.287 1.759 0.411 0.545 0.875 0.562 CB 1.353 17 residues pruned to eliminate duplicates Z: 10 11.827 1.750 0.648 0.742 0.889 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 26 21.299 1.867 0.672 0.676 0.880 0.680 CB 1.319 26 residues pruned to eliminate duplicates Z: 13 11.065 1.819 0.451 0.726 0.833 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 16 18.179 1.928 0.503 0.745 0.933 0.667 CB 1.394 16 residues pruned to eliminate duplicates Z: 16 19.490 1.949 0.548 0.862 0.933 0.733 O 1.312 16 residues pruned to eliminate duplicates Z: 12 14.125 2.000 0.666 0.823 1.000 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 16 21.526 1.945 0.901 0.920 0.933 0.600 CB 1.134 16 residues pruned to eliminate duplicates Z: 18 18.859 1.934 0.737 0.738 0.882 0.765 CB 1.247 18 residues pruned to eliminate duplicates Z: 19 22.003 1.943 0.811 0.818 0.889 0.667 CB 1.258 19 residues pruned to eliminate duplicates Z: 23 20.778 1.982 0.627 0.732 0.864 0.591 CB 1.291 23 residues pruned to eliminate duplicates Z: 22 19.384 1.905 0.614 0.778 0.905 0.381 CB 1.190 22 residues pruned to eliminate duplicates Z: 16 15.106 1.871 0.824 0.747 0.800 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 22 18.368 1.875 0.767 0.788 0.952 0.429 CB 0.986 22 residues pruned to eliminate duplicates Z: 16 24.110 1.963 0.825 0.838 0.933 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 20 17.383 1.877 0.804 0.700 0.789 0.526 CB 1.243 20 residues pruned to eliminate duplicates Z: 26 24.261 1.884 0.607 0.847 0.960 0.560 CB 1.239 26 residues pruned to eliminate duplicates Z: 27 24.905 1.880 0.567 0.864 0.962 0.654 CB 1.264 27 residues pruned to eliminate duplicates Z: 30 28.488 1.946 0.729 0.822 0.897 0.690 CB 1.326 30 residues pruned to eliminate duplicates Z: 27 22.108 1.878 0.745 0.763 0.846 0.577 CB 1.238 27 residues pruned to eliminate duplicates Z: 30 24.653 1.828 0.730 0.844 0.862 0.483 CB 1.249 30 residues pruned to eliminate duplicates Z: 28 22.617 1.842 0.860 0.849 0.926 0.333 CB 1.017 28 residues pruned to eliminate duplicates Z: 28 24.940 1.892 0.782 0.785 0.926 0.630 CB 1.196 28 residues pruned to eliminate duplicates Z: 14 10.266 1.755 0.506 0.581 0.769 0.769 O 1.296 14 residues pruned to eliminate duplicates Z: 22 19.160 1.822 0.801 0.888 0.762 0.619 CB 1.205 22 residues pruned to eliminate duplicates Z: 30 26.702 1.839 0.767 0.825 0.966 0.586 CB 1.193 30 residues pruned to eliminate duplicates Z: 34 26.523 1.879 0.788 0.849 0.818 0.424 CB 1.245 34 residues pruned to eliminate duplicates Z: 45 27.125 1.853 0.694 0.805 0.909 0.614 CB 1.098 45 residues pruned to eliminate duplicates Z: 37 29.772 1.831 0.756 0.810 0.917 0.500 CB 1.286 38 residues pruned to eliminate duplicates Z: 17 13.412 1.694 0.636 0.842 0.812 0.500 CB 1.109 17 residues pruned to eliminate duplicates Z: 28 21.147 1.820 0.592 0.886 0.926 0.593 CB 1.094 28 residues pruned to eliminate duplicates Z: 18 12.889 1.763 0.543 0.802 0.824 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 18 12.585 1.743 0.444 0.855 0.765 0.647 CB 1.171 18 residues pruned to eliminate duplicates Z: 38 28.449 1.797 0.686 0.898 0.946 0.514 CB 1.167 36 residues pruned to eliminate duplicates Z: 17 12.433 1.764 0.697 0.835 0.750 0.562 CB 1.037 17 residues pruned to eliminate duplicates Z: 6 3.345 1.654 0.269 0.471 0.800 0.600 CB 0.918 Z: 9 7.090 1.603 0.572 0.794 0.875 0.750 O 0.878 9 residues pruned to eliminate duplicates Z: 12 6.408 1.580 0.409 0.748 0.818 0.636 CB 0.850 18 residues pruned to eliminate duplicates Z: 10 5.873 1.624 0.327 0.799 0.778 0.667 CB 0.899 10 residues pruned to eliminate duplicates Z: 6 2.048 1.643 0.447 0.612 0.600 0.200 CB 0.578 6 residues pruned to eliminate duplicates Z: 10 9.203 1.618 0.792 0.641 0.889 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 12 7.359 1.572 0.373 0.604 1.000 0.455 CB 0.931 12 residues pruned to eliminate duplicates Z: 14 9.887 1.589 0.861 0.545 0.769 0.385 N 1.154 14 residues pruned to eliminate duplicates Z: 15 8.116 1.612 0.603 0.456 0.786 0.286 CB 1.117 15 residues pruned to eliminate duplicates Z: 14 9.951 1.625 0.566 0.682 0.846 0.615 CB 1.084 11 residues pruned to eliminate duplicates Z: 18 11.667 1.660 0.567 0.898 1.000 0.941 O 0.778 18 residues pruned to eliminate duplicates Z: 9 11.916 1.801 0.559 0.728 1.000 0.750 O 1.222 12 residues pruned to eliminate duplicates Z: 15 19.899 1.784 0.838 0.900 1.000 0.929 O 1.158 14 residues pruned to eliminate duplicates Z: 17 16.145 1.694 0.631 0.903 1.000 0.938 O 1.041 17 residues pruned to eliminate duplicates Z: 17 10.740 1.724 0.524 0.504 0.812 0.562 N 1.253 21 residues pruned to eliminate duplicates Z: 13 19.848 1.846 0.631 0.931 1.000 1.000 O 1.329 13 residues pruned to eliminate duplicates Z: 23 16.156 1.748 0.662 0.619 0.818 0.636 O 1.295 23 residues pruned to eliminate duplicates Z: 11 19.795 1.815 0.931 0.881 1.000 0.800 O 1.293 11 residues pruned to eliminate duplicates Z: 15 17.161 1.840 0.607 0.794 0.929 0.786 O 1.292 15 residues pruned to eliminate duplicates Z: 15 17.258 1.841 0.626 0.812 0.857 0.857 O 1.371 15 residues pruned to eliminate duplicates Z: 20 15.489 1.731 0.568 0.691 0.947 0.842 O 1.161 20 residues pruned to eliminate duplicates Z: 22 19.367 1.749 0.734 0.642 0.905 0.762 O 1.348 24 residues pruned to eliminate duplicates Z: 16 15.389 1.754 0.601 0.877 0.867 0.733 O 1.186 16 residues pruned to eliminate duplicates Z: 17 8.565 1.521 0.407 0.467 0.875 0.562 O 1.183 17 residues pruned to eliminate duplicates Z: 25 16.220 1.580 0.742 0.621 0.875 0.292 N 1.226 24 residues pruned to eliminate duplicates Z: 18 16.840 1.658 0.782 0.826 0.824 0.294 O 1.266 18 residues pruned to eliminate duplicates Z: 16 8.106 1.636 0.549 0.569 0.800 0.400 CB 0.966 20 residues pruned to eliminate duplicates Z: 6 3.107 1.644 -0.110 0.622 0.800 0.800 CB 1.057 5 residues pruned to eliminate duplicates Z: 7 4.803 1.649 0.708 0.680 0.667 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 7 5.038 1.658 0.720 0.549 0.833 0.500 N 0.825 7 residues pruned to eliminate duplicates Z: 8 11.510 1.761 0.737 0.612 1.000 0.571 N 1.279 8 residues pruned to eliminate duplicates Z: 9 6.338 1.655 0.723 0.556 0.750 0.500 CB 0.992 9 residues pruned to eliminate duplicates Z: 14 10.675 1.566 0.847 0.748 0.846 0.462 N 0.970 14 residues pruned to eliminate duplicates Z: 22 10.792 1.555 0.359 0.642 0.857 0.381 CB 1.138 22 residues pruned to eliminate duplicates Z: 24 19.275 1.601 0.688 0.787 1.000 0.565 CB 1.155 24 residues pruned to eliminate duplicates Z: 14 8.156 1.581 0.669 0.553 0.692 0.308 CB 1.176 14 residues pruned to eliminate duplicates Z: 16 14.362 1.652 0.679 0.732 0.867 0.600 O 1.252 16 residues pruned to eliminate duplicates Z: 18 15.591 1.631 0.602 0.725 0.882 0.529 CB 1.338 18 residues pruned to eliminate duplicates Z: 18 7.406 1.421 0.534 0.506 0.882 0.588 CB 0.929 18 residues pruned to eliminate duplicates Z: 17 10.907 1.565 0.503 0.652 0.812 0.562 N 1.238 17 residues pruned to eliminate duplicates Z: 17 14.125 1.581 0.559 0.716 0.938 0.562 N 1.257 17 residues pruned to eliminate duplicates Z: 14 9.578 1.678 0.314 0.673 0.769 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 15 10.948 1.575 0.453 0.643 0.857 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 13 11.042 1.597 0.640 0.665 0.917 0.417 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 11.454 1.762 0.413 0.814 1.000 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 16 11.398 1.525 0.613 0.628 0.933 0.533 CB 1.136 16 residues pruned to eliminate duplicates Z: 11 9.936 1.789 0.636 0.731 0.800 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 16 11.162 1.614 0.444 0.714 0.800 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 8.568 1.557 0.716 0.641 0.750 0.583 N 1.082 13 residues pruned to eliminate duplicates Z: 16 9.837 1.569 0.639 0.723 0.800 0.467 CB 1.010 16 residues pruned to eliminate duplicates Z: 9 3.341 1.453 0.108 0.449 0.750 0.125 O 1.031 Z: 14 6.844 1.468 0.370 0.762 0.846 0.462 CB 0.884 19 residues pruned to eliminate duplicates 7 1.963 1.431 0.262 0.661 0.833 0.500 CB 0.459 ? Z: 11 7.956 1.527 0.655 0.756 0.900 0.700 CB 0.881 12 residues pruned to eliminate duplicates Z: 10 7.074 1.597 0.574 0.786 1.000 0.667 CB 0.729 10 residues pruned to eliminate duplicates Z: 14 7.147 1.570 0.440 0.595 0.846 0.308 CB 0.946 21 residues pruned to eliminate duplicates Z: 14 9.763 1.522 0.566 0.890 0.923 0.846 CB 0.885 16 residues pruned to eliminate duplicates Z: 11 4.488 1.535 0.853 0.751 0.800 0.500 CB 0.499 11 residues pruned to eliminate duplicates Z: 11 7.604 1.675 0.457 0.579 0.900 0.500 CB 1.014 11 residues pruned to eliminate duplicates Z: 10 4.746 1.497 0.487 0.367 0.778 0.333 N 1.054 Z: 21 11.253 1.514 0.733 0.876 0.900 0.700 CB 0.774 24 residues pruned to eliminate duplicates Z: 7 4.353 1.538 0.977 0.623 0.667 0.167 CB 0.780 7 residues pruned to eliminate duplicates Z: 9 3.836 1.479 0.790 0.551 0.625 0.250 CB 0.780 9 residues pruned to eliminate duplicates Z: 14 4.884 1.453 0.481 0.546 0.692 0.308 CB 0.869 14 residues pruned to eliminate duplicates Z: 15 6.917 1.587 0.505 0.726 0.786 0.429 CB 0.804 15 residues pruned to eliminate duplicates Z: 10 3.890 1.510 0.389 0.480 0.667 0.333 N 0.946 10 residues pruned to eliminate duplicates Z: 6 3.550 1.581 0.543 0.442 0.800 0.200 CB 0.863 Z: 15 12.261 1.461 0.734 0.855 0.857 0.786 CB 1.115 10 residues pruned to eliminate duplicates Z: 14 8.239 1.533 0.582 0.802 0.923 0.615 CB 0.784 21 residues pruned to eliminate duplicates Z: 16 10.932 1.480 0.706 0.839 0.867 0.600 CB 0.963 16 residues pruned to eliminate duplicates Z: 11 8.083 1.599 0.569 0.625 0.900 0.800 CB 1.007 11 residues pruned to eliminate duplicates Z: 11 11.250 1.585 0.751 0.752 0.900 0.900 N 1.138 11 residues pruned to eliminate duplicates Z: 12 8.081 1.547 0.419 0.629 0.818 0.545 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 7.856 1.514 0.425 0.731 0.857 0.714 CB 1.304 8 residues pruned to eliminate duplicates Z: 12 7.069 1.555 0.425 0.632 0.727 0.273 CB 1.169 12 residues pruned to eliminate duplicates Z: 11 5.614 1.507 0.405 0.466 0.800 0.400 CB 1.085 11 residues pruned to eliminate duplicates Z: 12 7.641 1.533 0.407 0.808 1.000 0.636 CB 0.816 12 residues pruned to eliminate duplicates Z: 7 3.248 1.336 0.501 0.600 1.000 0.500 CB 0.602 20 residues pruned to eliminate duplicates Z: 7 4.063 1.473 0.547 0.573 1.000 0.500 CB 0.679 Z: 14 9.099 1.455 0.529 0.842 0.846 0.462 CB 0.998 21 residues pruned to eliminate duplicates Z: 12 3.633 1.452 0.306 0.238 0.727 0.182 O 1.076 12 residues pruned to eliminate duplicates Z: 7 5.252 1.535 0.243 0.527 0.833 0.333 O 1.312 8 residues pruned to eliminate duplicates Z: 9 6.547 1.444 0.433 0.781 0.875 0.500 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 5.522 1.495 0.559 0.742 0.714 0.571 CB 1.009 15 residues pruned to eliminate duplicates Z: 10 4.875 1.333 0.512 0.601 0.778 0.556 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 5.391 1.507 0.425 0.749 0.714 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 2.485 1.414 0.350 0.450 0.800 0.600 CB 0.766 6 residues pruned to eliminate duplicates Z: 8 4.186 1.227 0.594 0.581 0.857 0.286 CB 0.873 Z: 11 15.566 1.761 0.754 0.898 1.000 0.900 CB 1.140 11 residues pruned to eliminate duplicates Z: 18 13.827 1.686 0.715 0.606 0.882 0.706 CB 1.189 18 residues pruned to eliminate duplicates Z: 13 16.087 1.779 0.558 0.748 1.000 1.000 CB 1.343 13 residues pruned to eliminate duplicates Z: 19 13.637 1.728 0.467 0.644 0.889 0.833 CB 1.248 19 residues pruned to eliminate duplicates Z: 18 13.513 1.741 0.569 0.547 0.882 0.529 CB 1.299 18 residues pruned to eliminate duplicates Z: 13 17.760 1.806 0.849 0.689 0.917 0.667 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 15.811 1.777 0.626 0.874 1.000 0.833 O 1.150 13 residues pruned to eliminate duplicates Z: 18 12.949 1.711 0.582 0.605 0.941 0.882 CB 1.116 18 residues pruned to eliminate duplicates Z: 11 16.448 1.826 0.577 0.846 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 13 10.833 1.715 0.616 0.823 0.667 0.333 N 1.279 13 residues pruned to eliminate duplicates Z: 9 10.537 1.734 0.692 0.779 0.750 0.250 CB 1.324 9 residues pruned to eliminate duplicates Z: 15 12.879 1.658 0.664 0.635 0.857 0.286 O 1.282 15 residues pruned to eliminate duplicates Z: 14 10.267 1.620 0.400 0.698 0.846 0.077 CB 1.237 14 residues pruned to eliminate duplicates Z: 16 10.075 1.684 0.476 0.526 0.867 0.467 O 1.178 16 residues pruned to eliminate duplicates 6 1.356 1.513 0.130 0.266 0.400 0.200 CB 1.158 ? 329 residues left after pruning, divided into chains as follows: A: 46 B: 35 C: 32 D: 16 E: 46 F: 12 G: 24 H: 25 I: 31 J: 13 K: 19 L: 30 CC for partial structure against native data = 43.91 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.795, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.803, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.811, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1321 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 260 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 21.062 1.967 0.513 0.925 1.000 0.944 CB 1.170 B: 14 17.359 2.040 0.231 0.889 1.000 0.923 O 1.380 14 residues pruned to eliminate duplicates C: 21 19.529 1.832 0.669 0.847 0.900 0.650 CB 1.178 D: 30 9.775 1.762 0.376 0.445 0.724 0.448 CB 1.094 9 residues pruned to eliminate duplicates E: 25 25.702 1.819 0.796 0.851 0.875 0.625 CB 1.359 F: 19 17.398 1.652 0.812 0.783 0.944 0.444 CB 1.130 G: 7 2.745 1.597 0.160 0.494 0.833 0.333 N 0.730 H: 27 27.240 1.971 0.836 0.934 0.885 0.731 CB 1.164 24 residues pruned to eliminate duplicates I: 6 8.670 1.727 0.922 0.714 0.800 0.600 CB 1.202 6 1.879 1.626 -0.121 0.365 0.600 0.400 N 1.132 ? J: 6 3.839 1.840 0.590 0.684 0.600 0.600 CB 0.826 K: 9 4.247 1.475 0.564 0.670 0.875 0.375 N 0.636 L: 8 6.657 1.960 0.646 0.317 0.714 0.429 N 1.336 M: 22 20.349 1.745 0.651 0.885 1.000 0.857 CB 1.113 N: 12 4.271 1.445 0.211 0.271 1.000 0.636 CB 0.954 O: 7 3.327 1.502 0.370 0.351 1.000 0.500 CB 0.775 P: 9 3.992 1.546 0.538 0.348 0.875 0.250 CB 0.800 Q: 13 5.800 1.653 0.539 0.275 0.667 0.333 N 1.274 R: 21 20.818 1.827 0.808 0.915 1.000 0.750 CB 0.996 22 residues pruned to eliminate duplicates S: 16 14.362 1.719 0.687 0.839 0.733 0.400 N 1.302 T: 8 6.179 1.766 0.602 0.805 0.714 0.429 CB 0.886 5 residues pruned to eliminate duplicates U: 9 2.893 1.905 0.458 0.178 0.500 0.500 CB 1.086 V: 6 4.580 1.933 0.656 0.860 1.000 1.000 CB 0.470 6 residues pruned to eliminate duplicates W: 15 14.566 1.826 0.348 0.884 0.929 0.929 O 1.231 14 residues pruned to eliminate duplicates X: 8 6.100 1.929 0.381 0.380 1.000 0.571 CB 0.984 7 residues pruned to eliminate duplicates Y: 25 18.741 1.804 0.761 0.803 0.833 0.583 CB 1.110 25 residues pruned to eliminate duplicates Z: 13 11.085 1.708 0.332 0.902 1.000 1.000 CB 1.004 Z: 17 18.442 1.818 0.445 0.871 1.000 0.812 CB 1.280 8 residues pruned to eliminate duplicates Z: 12 8.886 1.785 0.627 0.900 1.000 0.818 CB 0.659 12 residues pruned to eliminate duplicates 6 1.465 1.350 0.163 0.297 0.800 0.400 N 0.655 ? Z: 14 9.291 1.815 0.521 0.933 1.000 0.846 CB 0.651 14 residues pruned to eliminate duplicates Z: 20 12.006 1.835 0.344 0.446 0.842 0.684 CB 1.402 20 residues pruned to eliminate duplicates Z: 9 3.751 1.471 0.629 0.256 0.625 0.250 CB 1.172 5 residues pruned to eliminate duplicates Z: 9 17.987 1.879 0.678 0.874 1.000 1.000 O 1.468 10 residues pruned to eliminate duplicates Z: 11 9.689 1.692 0.251 0.794 0.900 0.800 O 1.243 Z: 9 9.195 1.774 0.928 0.629 0.750 0.250 O 1.123 9 residues pruned to eliminate duplicates Z: 8 4.362 1.520 0.019 0.451 1.000 0.714 O 1.120 8 residues pruned to eliminate duplicates Z: 18 22.081 1.765 0.543 0.910 1.000 0.882 CB 1.395 17 residues pruned to eliminate duplicates Z: 7 5.803 1.889 0.057 0.642 1.000 0.833 CB 1.040 Z: 37 29.643 1.899 0.651 0.912 0.944 0.750 CB 1.181 27 residues pruned to eliminate duplicates Z: 6 9.281 1.822 0.679 0.544 1.000 0.600 CB 1.299 4 residues pruned to eliminate duplicates Z: 26 19.489 1.676 0.726 0.912 0.920 0.760 CB 1.037 26 residues pruned to eliminate duplicates Z: 6 5.637 1.609 0.513 0.584 0.800 0.600 N 1.195 7 residues pruned to eliminate duplicates Z: 15 7.917 1.782 0.308 0.879 0.786 0.500 CB 0.837 15 residues pruned to eliminate duplicates Z: 22 21.185 1.812 0.889 0.849 0.857 0.571 CB 1.168 22 residues pruned to eliminate duplicates 6 1.692 1.391 0.477 0.331 0.600 0.400 CB 0.739 ? Z: 20 20.687 1.818 0.624 0.880 0.947 0.632 CB 1.229 17 residues pruned to eliminate duplicates Z: 7 11.210 1.611 1.007 0.769 1.000 0.667 CB 1.116 6 residues pruned to eliminate duplicates Z: 16 12.230 1.711 0.658 0.835 0.867 0.600 CB 0.962 14 residues pruned to eliminate duplicates Z: 7 8.688 1.714 0.611 0.670 0.833 0.833 O 1.317 Z: 10 5.695 1.687 0.370 0.559 0.778 0.556 CB 0.998 7 residues pruned to eliminate duplicates Z: 9 7.272 1.698 0.477 0.794 0.625 0.625 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 8.965 1.858 0.613 0.654 1.000 0.833 CB 1.058 6 residues pruned to eliminate duplicates Z: 13 6.147 1.442 0.756 0.401 0.750 0.583 CB 1.037 Z: 21 12.950 1.762 0.648 0.834 0.850 0.600 CB 0.879 21 residues pruned to eliminate duplicates Z: 10 8.079 1.672 0.555 0.881 0.778 0.667 CB 0.964 10 residues pruned to eliminate duplicates Z: 11 7.451 1.790 0.472 0.309 0.900 0.600 CB 1.228 9 residues pruned to eliminate duplicates Z: 15 14.056 1.642 0.451 0.877 1.000 0.643 CB 1.145 Z: 6 4.008 1.635 0.090 0.562 0.800 0.600 CB 1.183 Z: 8 4.430 1.602 -0.043 0.749 0.857 0.571 N 1.020 Z: 18 10.808 1.856 0.440 0.896 0.941 0.824 CB 0.746 18 residues pruned to eliminate duplicates 6 1.143 1.240 0.457 0.301 0.800 0.600 O 0.442 ? Z: 20 14.875 1.692 0.589 0.847 0.895 0.421 CB 1.053 29 residues pruned to eliminate duplicates Z: 15 14.311 1.699 0.692 0.718 0.857 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 6 5.187 1.744 1.235 0.466 0.600 0.600 CB 1.027 Z: 12 17.387 1.854 0.641 0.897 1.000 1.000 CB 1.234 13 residues pruned to eliminate duplicates Z: 21 16.478 1.755 0.517 0.894 1.000 0.650 CB 0.992 21 residues pruned to eliminate duplicates Z: 18 14.358 1.729 0.720 0.858 0.941 0.706 CB 0.916 18 residues pruned to eliminate duplicates Z: 13 6.315 1.469 0.599 0.445 0.750 0.500 O 1.095 Z: 18 14.359 1.864 0.222 0.862 0.941 0.765 CB 1.193 18 residues pruned to eliminate duplicates Z: 20 17.511 1.862 0.696 0.736 0.842 0.632 CB 1.222 20 residues pruned to eliminate duplicates Z: 8 3.983 1.340 0.150 0.697 0.857 0.714 CB 0.953 Z: 6 5.409 1.835 0.238 0.599 0.800 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 16 5.566 1.559 0.723 0.257 0.600 0.267 N 1.178 15 residues pruned to eliminate duplicates Z: 18 18.337 1.879 0.552 0.935 1.000 0.882 CB 1.063 18 residues pruned to eliminate duplicates Z: 9 8.009 1.395 0.328 0.873 1.000 1.000 CB 1.113 Z: 23 32.283 1.965 0.750 0.919 1.000 0.909 CB 1.411 24 residues pruned to eliminate duplicates Z: 20 20.191 1.793 0.559 0.877 1.000 0.842 CB 1.204 20 residues pruned to eliminate duplicates Z: 11 4.157 1.434 0.199 0.530 0.800 0.600 CB 0.928 Z: 15 15.866 1.819 0.636 0.923 1.000 1.000 CB 1.001 16 residues pruned to eliminate duplicates Z: 11 6.646 1.376 0.474 0.812 0.800 0.400 CB 0.988 9 residues pruned to eliminate duplicates Z: 18 8.415 1.658 0.735 0.443 0.706 0.412 N 1.066 7 residues pruned to eliminate duplicates 8 1.727 1.610 0.321 0.206 0.571 0.286 CB 0.761 ? Z: 8 6.173 1.783 0.641 0.323 0.857 0.286 N 1.130 8 residues pruned to eliminate duplicates Z: 6 2.909 1.397 0.488 0.511 0.600 0.400 N 1.032 Z: 17 14.400 1.640 0.862 0.814 0.750 0.688 O 1.197 17 residues pruned to eliminate duplicates Z: 21 13.980 1.649 0.647 0.729 0.900 0.500 CB 1.041 21 residues pruned to eliminate duplicates Z: 17 16.983 1.794 0.432 0.894 1.000 0.750 O 1.185 17 residues pruned to eliminate duplicates Z: 18 18.376 1.804 0.773 0.896 0.882 0.588 CB 1.131 18 residues pruned to eliminate duplicates Z: 12 14.666 1.590 0.896 0.849 0.909 0.727 CB 1.196 Z: 16 8.967 1.546 0.478 0.535 0.933 0.600 CB 1.049 Z: 6 2.337 1.423 -0.032 0.435 0.800 0.400 CB 1.015 9 1.857 1.476 0.289 0.303 0.500 0.250 CB 0.860 ? Z: 12 14.031 1.843 0.722 0.772 0.909 0.727 CB 1.152 12 residues pruned to eliminate duplicates Z: 17 14.374 1.604 0.714 0.899 0.875 0.688 CB 1.068 12 residues pruned to eliminate duplicates Z: 11 7.568 1.664 0.462 0.668 0.700 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 7 4.150 1.623 0.226 0.865 1.000 1.000 CB 0.623 Z: 8 7.379 1.753 0.301 0.880 0.857 0.857 O 1.034 8 residues pruned to eliminate duplicates Z: 7 5.572 1.601 0.457 0.465 0.833 0.333 O 1.213 7 residues pruned to eliminate duplicates Z: 7 4.672 1.604 0.247 0.400 0.833 0.500 O 1.272 Z: 17 14.825 1.674 0.605 0.809 0.875 0.562 CB 1.205 18 residues pruned to eliminate duplicates Z: 22 16.874 1.611 0.575 0.883 1.000 0.571 CB 1.049 22 residues pruned to eliminate duplicates Z: 9 2.406 1.430 0.085 0.424 0.750 0.625 CB 0.791 Z: 8 7.367 1.566 0.313 0.817 0.857 0.143 O 1.199 Z: 8 3.449 1.403 0.373 0.472 0.714 0.286 N 0.974 Z: 20 22.330 1.751 0.711 0.879 1.000 0.895 CB 1.241 19 residues pruned to eliminate duplicates Z: 11 3.699 1.497 0.064 0.240 0.900 0.500 CB 1.102 Z: 11 11.935 1.649 0.860 0.741 0.800 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 7 4.221 1.497 0.387 0.293 0.833 0.333 CB 1.256 Z: 18 18.732 2.028 0.706 0.704 0.941 0.824 CB 1.159 18 residues pruned to eliminate duplicates Z: 6 3.295 1.569 0.123 0.582 0.800 0.800 CB 0.966 Z: 7 5.662 1.579 0.266 0.481 1.000 0.500 O 1.179 6 residues pruned to eliminate duplicates Z: 12 6.760 1.502 0.184 0.545 1.000 0.273 CB 1.096 Z: 11 5.103 1.379 0.436 0.524 0.800 0.500 CB 0.995 Z: 14 6.842 1.463 0.551 0.725 0.692 0.615 CB 0.986 14 residues pruned to eliminate duplicates Z: 10 5.191 1.593 0.509 0.531 0.778 0.444 CB 0.898 Z: 9 6.620 1.669 0.603 0.594 1.000 0.750 CB 0.799 Z: 44 23.922 1.802 0.713 0.696 0.791 0.512 CB 1.250 46 residues pruned to eliminate duplicates Z: 7 5.885 1.542 0.660 0.817 0.833 0.833 CB 0.855 7 residues pruned to eliminate duplicates Z: 11 4.444 1.504 0.389 0.536 0.700 0.300 N 0.928 Z: 19 6.347 1.417 0.445 0.464 0.722 0.389 N 1.050 Z: 7 3.320 1.516 -0.033 0.512 0.833 0.333 N 1.097 16 residues pruned to eliminate duplicates Z: 11 9.121 1.536 0.578 0.809 0.900 0.500 CB 1.010 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 5.116 1.654 0.109 0.309 0.667 0.267 N 1.335 14 residues pruned to eliminate duplicates Z: 11 9.259 1.823 0.277 0.825 0.900 0.700 CB 1.055 11 residues pruned to eliminate duplicates Z: 11 4.422 1.694 0.098 0.577 0.800 0.400 CB 0.872 11 residues pruned to eliminate duplicates Z: 7 5.287 1.525 -0.061 0.687 1.000 0.333 N 1.271 7 residues pruned to eliminate duplicates Z: 14 10.842 1.713 0.354 0.705 0.923 0.615 CB 1.166 14 residues pruned to eliminate duplicates Z: 14 5.028 1.561 0.277 0.435 0.769 0.385 N 0.973 10 residues pruned to eliminate duplicates Z: 12 11.995 1.762 0.697 0.854 1.000 0.727 CB 0.893 12 residues pruned to eliminate duplicates Z: 9 9.517 1.696 0.716 0.717 1.000 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 13 10.993 1.737 0.453 0.744 0.917 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 8 10.072 1.819 0.624 0.742 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 14 12.051 1.701 0.689 0.618 0.846 0.385 CB 1.230 14 residues pruned to eliminate duplicates Z: 18 13.624 1.599 0.916 0.599 0.941 0.353 CB 1.043 18 residues pruned to eliminate duplicates Z: 10 17.694 1.811 1.064 0.757 1.000 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 15 15.663 1.835 0.706 0.811 0.929 0.571 CB 1.099 15 residues pruned to eliminate duplicates Z: 11 7.354 1.752 0.533 0.588 0.800 0.400 CB 0.995 11 residues pruned to eliminate duplicates Z: 12 16.039 1.750 0.834 0.868 1.000 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 13 10.815 1.801 0.635 0.632 0.833 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 14 13.425 1.693 0.630 0.751 0.923 0.538 CB 1.168 14 residues pruned to eliminate duplicates Z: 18 16.487 1.643 0.707 0.710 0.941 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 19 17.841 1.730 0.758 0.873 0.944 0.611 CB 1.066 19 residues pruned to eliminate duplicates Z: 23 15.429 1.735 0.591 0.742 0.773 0.545 CB 1.242 23 residues pruned to eliminate duplicates Z: 17 12.255 1.754 0.470 0.705 0.812 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 20 14.661 1.744 0.478 0.567 0.895 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 27 13.634 1.742 0.419 0.621 0.846 0.654 CB 1.140 27 residues pruned to eliminate duplicates Z: 24 13.254 1.718 0.647 0.525 0.913 0.478 CB 1.044 24 residues pruned to eliminate duplicates Z: 13 7.094 1.805 0.467 0.615 0.833 0.333 CB 0.832 13 residues pruned to eliminate duplicates Z: 9 13.480 1.768 0.744 0.565 1.000 0.375 N 1.451 9 residues pruned to eliminate duplicates Z: 22 17.193 1.778 0.684 0.697 0.857 0.429 CB 1.221 22 residues pruned to eliminate duplicates Z: 17 9.362 1.629 0.469 0.498 0.938 0.625 N 1.046 17 residues pruned to eliminate duplicates Z: 13 11.558 1.738 0.440 0.758 0.917 0.250 CB 1.156 13 residues pruned to eliminate duplicates Z: 14 12.638 1.758 0.534 0.589 0.923 0.308 CB 1.293 14 residues pruned to eliminate duplicates Z: 21 15.453 1.790 0.638 0.577 0.850 0.300 CB 1.287 21 residues pruned to eliminate duplicates Z: 22 13.529 1.689 0.867 0.552 0.857 0.429 CB 1.038 22 residues pruned to eliminate duplicates Z: 17 12.814 1.734 0.622 0.768 0.750 0.250 CB 1.197 17 residues pruned to eliminate duplicates Z: 24 20.692 1.793 0.687 0.691 0.913 0.739 CB 1.312 24 residues pruned to eliminate duplicates Z: 24 14.056 1.742 0.714 0.645 0.826 0.609 CB 1.038 24 residues pruned to eliminate duplicates Z: 11 7.562 1.813 0.488 0.560 0.800 0.700 CB 1.045 11 residues pruned to eliminate duplicates Z: 11 8.859 1.787 0.603 0.604 0.800 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 12 7.792 1.669 0.502 0.593 0.818 0.727 CB 1.048 12 residues pruned to eliminate duplicates Z: 29 17.832 1.746 0.752 0.697 0.821 0.607 CB 1.121 29 residues pruned to eliminate duplicates Z: 11 11.263 1.697 0.535 0.705 1.000 0.800 CB 1.135 11 residues pruned to eliminate duplicates Z: 18 8.392 1.588 0.630 0.545 0.765 0.412 CB 0.983 18 residues pruned to eliminate duplicates Z: 23 20.408 1.736 0.730 0.810 0.909 0.636 CB 1.217 23 residues pruned to eliminate duplicates 9 1.916 1.315 0.623 0.390 0.500 0.250 N 0.713 ? Z: 8 6.211 1.545 0.171 0.450 1.000 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 9 6.236 1.637 0.275 0.394 0.875 0.500 O 1.351 9 residues pruned to eliminate duplicates Z: 12 8.491 1.805 0.287 0.355 0.909 0.545 CB 1.417 12 residues pruned to eliminate duplicates Z: 12 13.108 1.862 0.353 0.481 1.000 0.545 CB 1.600 12 residues pruned to eliminate duplicates Z: 17 9.945 1.756 0.228 0.271 1.000 0.500 CB 1.496 17 residues pruned to eliminate duplicates Z: 23 10.357 1.724 0.239 0.363 0.864 0.545 CB 1.388 23 residues pruned to eliminate duplicates Z: 24 11.740 1.805 0.335 0.379 0.826 0.522 CB 1.399 24 residues pruned to eliminate duplicates Z: 27 10.605 1.806 0.183 0.437 0.885 0.577 CB 1.174 27 residues pruned to eliminate duplicates Z: 25 18.671 1.964 0.321 0.599 0.958 0.708 CB 1.395 25 residues pruned to eliminate duplicates Z: 13 11.361 1.902 0.356 0.518 0.833 0.333 CB 1.498 13 residues pruned to eliminate duplicates Z: 14 9.069 1.900 0.208 0.595 0.769 0.692 O 1.300 14 residues pruned to eliminate duplicates Z: 19 16.799 2.008 0.299 0.625 0.944 0.833 O 1.429 19 residues pruned to eliminate duplicates Z: 21 12.128 1.831 0.349 0.442 0.900 0.400 CB 1.295 21 residues pruned to eliminate duplicates Z: 15 15.473 2.004 0.269 0.767 1.000 0.929 CB 1.283 15 residues pruned to eliminate duplicates Z: 27 15.713 1.883 0.476 0.505 0.846 0.692 CB 1.303 27 residues pruned to eliminate duplicates Z: 14 17.760 2.037 0.463 0.862 0.923 0.923 CB 1.314 14 residues pruned to eliminate duplicates Z: 30 19.720 1.918 0.252 0.597 0.966 0.793 CB 1.440 30 residues pruned to eliminate duplicates Z: 42 18.165 1.820 0.439 0.688 0.805 0.683 CB 1.133 42 residues pruned to eliminate duplicates Z: 29 16.895 1.842 0.366 0.567 0.964 0.714 CB 1.234 29 residues pruned to eliminate duplicates Z: 32 20.349 1.959 0.288 0.522 0.935 0.742 CB 1.516 32 residues pruned to eliminate duplicates Z: 27 21.328 1.915 0.468 0.628 0.962 0.731 CB 1.372 27 residues pruned to eliminate duplicates Z: 17 15.784 1.999 0.330 0.729 0.938 0.750 CB 1.287 17 residues pruned to eliminate duplicates Z: 29 15.033 1.879 0.494 0.614 0.714 0.464 CB 1.271 29 residues pruned to eliminate duplicates Z: 20 15.487 1.883 0.683 0.597 0.789 0.579 CB 1.294 30 residues pruned to eliminate duplicates Z: 19 21.999 1.988 0.563 0.939 0.944 0.944 CB 1.228 19 residues pruned to eliminate duplicates Z: 10 5.615 1.930 0.550 0.469 0.556 0.444 CB 1.162 10 residues pruned to eliminate duplicates 6 1.159 2.032 0.092 0.467 0.200 0.000 CB 1.208 ? Z: 23 10.210 1.801 0.333 0.481 0.727 0.273 CB 1.271 23 residues pruned to eliminate duplicates Z: 11 4.911 1.789 0.471 0.291 0.700 0.200 CB 1.065 11 residues pruned to eliminate duplicates Z: 12 6.836 1.800 0.468 0.221 0.909 0.364 CB 1.189 12 residues pruned to eliminate duplicates Z: 46 21.398 1.850 0.368 0.582 0.889 0.644 CB 1.311 46 residues pruned to eliminate duplicates Z: 43 24.370 1.912 0.568 0.589 0.881 0.571 CB 1.308 43 residues pruned to eliminate duplicates Z: 16 8.637 1.795 0.482 0.561 0.800 0.400 CB 0.988 16 residues pruned to eliminate duplicates Z: 11 9.454 1.842 0.929 0.563 0.800 0.500 CB 0.990 11 residues pruned to eliminate duplicates Z: 20 10.052 1.767 0.650 0.580 0.842 0.579 CB 0.870 20 residues pruned to eliminate duplicates Z: 18 10.805 1.709 0.629 0.706 0.882 0.529 CB 0.884 18 residues pruned to eliminate duplicates Z: 23 13.798 1.810 0.498 0.730 0.909 0.727 CB 0.970 23 residues pruned to eliminate duplicates Z: 20 11.991 1.768 0.668 0.710 0.842 0.526 CB 0.916 20 residues pruned to eliminate duplicates Z: 19 15.432 1.872 0.831 0.757 0.944 0.556 CB 0.894 19 residues pruned to eliminate duplicates Z: 15 10.126 1.865 0.543 0.728 0.857 0.786 CB 0.893 15 residues pruned to eliminate duplicates Z: 26 17.627 1.932 0.612 0.726 0.920 0.680 CB 1.004 26 residues pruned to eliminate duplicates Z: 9 12.747 1.964 0.715 0.742 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 24 13.493 1.657 0.584 0.620 0.783 0.435 CB 1.223 31 residues pruned to eliminate duplicates Z: 17 19.423 1.779 0.754 0.902 1.000 0.875 CB 1.110 17 residues pruned to eliminate duplicates Z: 24 21.789 1.811 0.780 0.818 1.000 0.696 CB 1.070 24 residues pruned to eliminate duplicates Z: 22 15.665 1.740 0.604 0.705 0.857 0.571 CB 1.186 22 residues pruned to eliminate duplicates Z: 12 5.917 1.525 0.336 0.440 0.909 0.636 N 1.025 Z: 21 17.669 1.760 0.710 0.869 0.750 0.500 CB 1.278 30 residues pruned to eliminate duplicates Z: 15 16.982 1.666 0.668 0.868 0.929 0.714 O 1.286 14 residues pruned to eliminate duplicates Z: 13 11.310 1.682 0.557 0.802 0.750 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 7.006 1.588 0.430 0.718 0.875 0.625 O 1.024 9 residues pruned to eliminate duplicates Z: 12 12.151 1.711 0.503 0.817 1.000 0.818 CB 1.082 12 residues pruned to eliminate duplicates Z: 14 15.070 1.724 0.638 0.792 0.923 0.846 CB 1.241 12 residues pruned to eliminate duplicates Z: 17 16.841 1.750 0.546 0.857 0.938 0.812 O 1.223 18 residues pruned to eliminate duplicates Z: 15 13.389 1.641 0.579 0.836 0.929 0.500 O 1.114 15 residues pruned to eliminate duplicates Z: 17 13.349 1.687 0.669 0.688 0.812 0.438 CB 1.229 17 residues pruned to eliminate duplicates Z: 7 4.566 1.707 0.665 0.554 0.667 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 16 9.461 1.639 0.616 0.629 0.667 0.267 O 1.226 16 residues pruned to eliminate duplicates Z: 12 7.898 1.620 0.519 0.518 0.727 0.091 N 1.307 Z: 20 18.777 1.573 0.843 0.838 0.895 0.632 CB 1.241 30 residues pruned to eliminate duplicates Z: 10 3.764 1.520 0.634 0.636 0.444 0.111 CB 1.001 10 residues pruned to eliminate duplicates Z: 12 8.877 1.479 0.466 0.469 1.000 0.545 N 1.274 7 residues pruned to eliminate duplicates Z: 8 7.238 1.655 0.384 0.731 0.857 0.714 O 1.132 8 residues pruned to eliminate duplicates Z: 11 9.171 1.687 0.501 0.575 0.900 0.700 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 7.515 1.830 0.353 0.626 0.833 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 10 9.139 1.719 0.295 0.659 1.000 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 11 7.321 1.744 0.335 0.612 0.900 0.800 CB 0.993 11 residues pruned to eliminate duplicates Z: 18 12.444 1.601 0.470 0.631 0.941 0.765 CB 1.204 18 residues pruned to eliminate duplicates Z: 11 10.221 1.772 0.433 0.891 0.900 0.900 CB 1.017 11 residues pruned to eliminate duplicates Z: 20 12.107 1.613 0.490 0.653 1.000 0.579 CB 1.002 18 residues pruned to eliminate duplicates Z: 15 11.637 1.674 0.457 0.868 1.000 0.714 CB 0.933 15 residues pruned to eliminate duplicates Z: 9 7.104 1.542 0.750 0.778 0.875 0.750 CB 0.833 9 residues pruned to eliminate duplicates Z: 6 5.643 1.442 0.395 0.814 0.800 0.400 N 1.193 6 residues pruned to eliminate duplicates Z: 6 4.331 1.396 0.946 0.664 0.800 0.200 CB 0.766 Z: 22 27.149 2.034 0.591 0.811 1.000 0.810 CB 1.397 22 residues pruned to eliminate duplicates Z: 18 8.351 1.715 0.683 0.384 0.706 0.294 CB 1.124 18 residues pruned to eliminate duplicates Z: 16 14.943 1.818 0.513 0.527 0.933 0.267 CB 1.463 16 residues pruned to eliminate duplicates Z: 11 11.882 1.879 0.329 0.503 1.000 0.600 CB 1.500 11 residues pruned to eliminate duplicates Z: 16 7.897 1.754 0.306 0.422 0.667 0.400 N 1.448 16 residues pruned to eliminate duplicates Z: 9 8.722 1.947 0.188 0.686 0.750 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 6 5.458 1.721 0.540 0.424 0.800 0.400 N 1.246 6 residues pruned to eliminate duplicates Z: 31 19.475 1.864 0.546 0.616 0.833 0.700 CB 1.327 31 residues pruned to eliminate duplicates Z: 39 21.104 1.830 0.584 0.530 0.868 0.474 CB 1.320 42 residues pruned to eliminate duplicates Z: 21 24.736 1.994 0.514 0.864 1.000 0.750 CB 1.343 21 residues pruned to eliminate duplicates Z: 19 25.401 2.025 0.713 0.807 0.944 0.722 CB 1.398 19 residues pruned to eliminate duplicates Z: 23 19.807 1.860 0.668 0.741 0.909 0.727 CB 1.206 23 residues pruned to eliminate duplicates Z: 16 22.702 2.002 0.809 0.852 0.933 0.867 CB 1.283 16 residues pruned to eliminate duplicates Z: 18 29.396 2.001 0.782 0.950 1.000 0.941 CB 1.379 18 residues pruned to eliminate duplicates Z: 20 21.816 1.917 0.613 0.859 0.947 0.842 CB 1.257 20 residues pruned to eliminate duplicates Z: 16 26.211 2.041 0.891 0.898 0.933 0.867 CB 1.344 16 residues pruned to eliminate duplicates Z: 32 22.057 1.842 0.688 0.592 0.839 0.613 CB 1.391 32 residues pruned to eliminate duplicates Z: 33 19.394 1.858 0.558 0.623 0.844 0.406 CB 1.250 33 residues pruned to eliminate duplicates Z: 27 23.941 1.980 0.580 0.782 0.923 0.731 CB 1.268 27 residues pruned to eliminate duplicates Z: 15 19.348 2.090 0.824 0.741 0.929 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 14 23.859 2.110 0.849 0.824 1.000 0.769 CB 1.280 14 residues pruned to eliminate duplicates Z: 24 21.118 1.913 0.563 0.752 0.870 0.696 CB 1.352 24 residues pruned to eliminate duplicates Z: 14 8.169 1.800 0.500 0.462 0.692 0.385 CB 1.260 14 residues pruned to eliminate duplicates Z: 21 25.521 2.019 0.730 0.878 1.000 0.850 CB 1.185 21 residues pruned to eliminate duplicates Z: 25 21.928 1.848 0.741 0.789 0.917 0.500 CB 1.177 25 residues pruned to eliminate duplicates Z: 22 24.951 1.928 0.767 0.882 0.952 0.476 CB 1.214 22 residues pruned to eliminate duplicates Z: 21 19.021 1.855 0.647 0.731 0.850 0.600 CB 1.330 21 residues pruned to eliminate duplicates Z: 40 20.062 1.829 0.793 0.674 0.821 0.487 CB 1.017 40 residues pruned to eliminate duplicates Z: 23 19.722 1.900 0.704 0.563 0.955 0.591 CB 1.280 23 residues pruned to eliminate duplicates Z: 40 23.333 1.793 0.613 0.610 0.897 0.590 CB 1.297 40 residues pruned to eliminate duplicates Z: 35 27.261 1.902 0.630 0.800 0.912 0.588 CB 1.272 36 residues pruned to eliminate duplicates Z: 21 14.016 1.773 0.593 0.869 0.900 0.800 CB 0.900 21 residues pruned to eliminate duplicates Z: 30 27.784 1.891 0.764 0.800 0.897 0.552 CB 1.327 30 residues pruned to eliminate duplicates Z: 28 22.983 1.902 0.691 0.723 0.889 0.444 CB 1.265 28 residues pruned to eliminate duplicates Z: 40 24.582 1.819 0.716 0.723 0.872 0.615 CB 1.183 40 residues pruned to eliminate duplicates Z: 36 24.899 1.902 0.652 0.771 0.857 0.657 CB 1.230 36 residues pruned to eliminate duplicates Z: 12 13.941 1.843 0.507 0.856 0.818 0.727 CB 1.364 12 residues pruned to eliminate duplicates Z: 17 17.945 1.899 0.747 0.913 0.938 0.938 CB 1.021 17 residues pruned to eliminate duplicates Z: 17 17.108 1.788 0.608 0.872 0.875 0.875 CB 1.238 14 residues pruned to eliminate duplicates Z: 17 14.065 1.739 0.600 0.828 0.812 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 13 11.996 1.732 0.557 0.785 0.833 0.417 CB 1.199 14 residues pruned to eliminate duplicates Z: 16 13.595 1.697 0.451 0.855 1.000 0.467 CB 1.052 16 residues pruned to eliminate duplicates Z: 6 3.448 1.682 0.459 0.704 0.800 0.400 CB 0.653 6 residues pruned to eliminate duplicates Z: 8 5.656 1.734 0.145 0.692 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates Z: 12 8.358 1.565 0.403 0.697 0.909 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 7 4.375 1.644 0.385 0.596 0.667 0.500 N 1.074 7 residues pruned to eliminate duplicates Z: 8 7.114 1.763 0.465 0.756 0.857 0.286 CB 0.968 9 residues pruned to eliminate duplicates Z: 9 9.496 1.724 0.415 0.858 1.000 0.750 CB 1.014 9 residues pruned to eliminate duplicates Z: 12 8.760 1.674 0.573 0.778 0.818 0.273 CB 0.959 12 residues pruned to eliminate duplicates Z: 8 2.971 1.450 0.064 0.685 0.714 0.571 CB 0.860 Z: 6 4.706 1.543 0.858 0.378 0.800 0.400 O 1.045 8 residues pruned to eliminate duplicates 6 1.824 1.280 0.258 0.249 0.800 0.400 O 0.845 ? Z: 11 17.433 1.886 0.608 0.722 1.000 0.500 N 1.487 12 residues pruned to eliminate duplicates Z: 12 14.452 1.669 0.709 0.850 0.909 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 16 12.995 1.813 0.359 0.525 0.933 0.800 N 1.424 16 residues pruned to eliminate duplicates Z: 26 10.609 1.709 0.234 0.447 0.800 0.560 O 1.328 32 residues pruned to eliminate duplicates Z: 17 19.521 1.732 0.629 0.883 1.000 1.000 O 1.251 17 residues pruned to eliminate duplicates Z: 20 15.384 1.854 0.357 0.619 0.895 0.737 O 1.402 20 residues pruned to eliminate duplicates Z: 15 15.246 1.845 0.632 0.579 0.929 0.500 N 1.352 15 residues pruned to eliminate duplicates Z: 27 13.447 1.697 0.379 0.487 0.846 0.500 O 1.350 27 residues pruned to eliminate duplicates Z: 20 19.852 1.835 0.769 0.645 0.842 0.684 CB 1.455 20 residues pruned to eliminate duplicates Z: 28 19.687 1.766 0.670 0.573 0.852 0.556 CB 1.406 26 residues pruned to eliminate duplicates Z: 18 17.095 1.656 0.589 0.912 1.000 0.765 O 1.116 18 residues pruned to eliminate duplicates Z: 15 16.694 1.835 0.578 0.800 0.857 0.500 O 1.384 15 residues pruned to eliminate duplicates Z: 17 10.191 1.782 0.572 0.456 0.688 0.500 N 1.385 17 residues pruned to eliminate duplicates Z: 16 10.382 1.752 0.387 0.615 0.867 0.667 O 1.142 16 residues pruned to eliminate duplicates Z: 16 11.714 1.800 0.415 0.532 0.867 0.667 O 1.328 16 residues pruned to eliminate duplicates Z: 7 3.679 1.748 0.343 0.367 0.667 0.333 CB 1.107 Z: 7 7.297 1.852 0.106 0.858 0.833 0.667 O 1.285 9 residues pruned to eliminate duplicates Z: 21 14.564 1.589 0.449 0.806 0.950 0.550 O 1.140 21 residues pruned to eliminate duplicates Z: 7 2.866 1.664 0.409 0.668 0.667 0.333 N 0.641 Z: 16 11.570 1.634 0.617 0.818 1.000 0.600 CB 0.858 23 residues pruned to eliminate duplicates Z: 9 7.300 1.695 0.564 0.717 0.875 0.375 N 0.914 9 residues pruned to eliminate duplicates Z: 12 11.829 1.715 0.698 0.817 1.000 0.545 CB 0.930 12 residues pruned to eliminate duplicates Z: 14 8.010 1.625 0.534 0.660 0.846 0.308 CB 0.907 14 residues pruned to eliminate duplicates Z: 16 11.890 1.608 0.638 0.696 0.867 0.400 CB 1.124 16 residues pruned to eliminate duplicates Z: 14 12.663 1.553 0.684 0.701 1.000 0.615 CB 1.118 14 residues pruned to eliminate duplicates Z: 11 9.131 1.670 0.790 0.798 0.900 0.800 CB 0.827 11 residues pruned to eliminate duplicates Z: 11 10.182 1.648 0.887 0.754 0.800 0.700 CB 1.032 11 residues pruned to eliminate duplicates Z: 18 16.205 1.604 0.686 0.808 0.941 0.647 CB 1.181 15 residues pruned to eliminate duplicates Z: 12 15.983 1.685 0.856 0.878 0.909 0.909 CB 1.230 16 residues pruned to eliminate duplicates Z: 10 13.411 1.497 1.023 0.888 1.000 0.778 O 1.063 10 residues pruned to eliminate duplicates Z: 10 5.394 1.534 0.594 0.678 0.778 0.444 N 0.802 10 residues pruned to eliminate duplicates Z: 18 10.926 1.638 0.460 0.644 0.765 0.353 CB 1.267 18 residues pruned to eliminate duplicates Z: 9 9.372 1.652 0.685 0.639 1.000 0.375 N 1.045 9 residues pruned to eliminate duplicates Z: 11 10.789 1.573 0.587 0.729 0.900 0.600 CB 1.236 7 residues pruned to eliminate duplicates Z: 11 10.359 1.502 0.441 0.780 1.000 0.400 N 1.182 11 residues pruned to eliminate duplicates Z: 14 12.002 1.531 0.597 0.704 0.923 0.462 CB 1.226 13 residues pruned to eliminate duplicates Z: 14 4.957 1.479 0.436 0.782 0.923 0.538 CB 0.547 Z: 7 3.252 1.535 0.830 0.815 0.833 0.667 CB 0.431 18 residues pruned to eliminate duplicates Z: 8 4.390 1.457 0.864 0.819 1.000 0.571 CB 0.463 8 residues pruned to eliminate duplicates Z: 11 5.592 1.546 0.820 0.910 1.000 0.800 CB 0.446 12 residues pruned to eliminate duplicates Z: 11 8.940 1.592 0.896 0.898 1.000 0.600 CB 0.670 17 residues pruned to eliminate duplicates Z: 10 5.903 1.582 0.938 0.740 0.889 0.222 CB 0.582 10 residues pruned to eliminate duplicates Z: 8 5.752 1.558 0.912 0.690 0.857 0.429 CB 0.715 8 residues pruned to eliminate duplicates Z: 8 5.502 1.695 0.667 0.706 0.714 0.286 CB 0.854 8 residues pruned to eliminate duplicates Z: 13 6.479 1.539 0.772 0.746 0.750 0.417 CB 0.734 13 residues pruned to eliminate duplicates Z: 7 3.126 1.484 0.751 0.592 0.667 0.500 CB 0.675 7 residues pruned to eliminate duplicates Z: 20 7.580 1.589 0.245 0.588 0.737 0.316 CB 1.097 20 residues pruned to eliminate duplicates Z: 10 2.767 1.489 0.309 0.336 0.667 0.444 CB 0.849 Z: 11 6.452 1.470 0.830 0.798 0.900 0.400 CB 0.649 21 residues pruned to eliminate duplicates Z: 12 4.771 1.495 0.251 0.506 0.818 0.273 CB 0.935 Z: 13 8.743 1.600 0.302 0.824 1.000 0.750 CB 0.915 4 residues pruned to eliminate duplicates Z: 12 10.470 1.582 0.809 0.808 0.909 0.727 CB 0.928 34 residues pruned to eliminate duplicates Z: 14 9.112 1.461 0.696 0.773 0.769 0.692 CB 1.041 12 residues pruned to eliminate duplicates Z: 13 7.347 1.511 0.179 0.808 0.917 0.583 CB 0.993 13 residues pruned to eliminate duplicates Z: 12 7.754 1.572 0.525 0.849 0.818 0.636 CB 0.883 12 residues pruned to eliminate duplicates Z: 9 9.973 1.578 0.491 0.800 1.000 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 3.855 1.537 -0.156 0.716 1.000 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 11 3.307 1.568 0.167 0.356 0.600 0.300 CB 1.114 11 residues pruned to eliminate duplicates Z: 16 8.716 1.556 0.587 0.591 0.867 0.600 CB 0.964 16 residues pruned to eliminate duplicates Z: 21 9.479 1.592 0.432 0.521 0.800 0.450 CB 1.138 21 residues pruned to eliminate duplicates Z: 10 6.355 1.551 0.137 0.614 0.889 0.444 CB 1.212 6 residues pruned to eliminate duplicates Z: 9 5.868 1.255 0.494 0.809 1.000 0.375 CB 0.845 Z: 9 3.526 1.297 0.417 0.569 0.750 0.375 O 0.846 6 residues pruned to eliminate duplicates Z: 11 6.323 1.383 0.538 0.839 0.900 0.800 CB 0.781 11 residues pruned to eliminate duplicates Z: 12 7.421 1.659 0.489 0.375 0.818 0.455 N 1.266 12 residues pruned to eliminate duplicates Z: 7 5.501 1.988 0.435 0.313 0.667 0.500 CB 1.453 7 residues pruned to eliminate duplicates Z: 11 11.689 1.721 0.510 0.601 1.000 0.500 O 1.292 11 residues pruned to eliminate duplicates Z: 9 5.548 1.807 0.319 0.391 0.750 0.625 CB 1.231 8 residues pruned to eliminate duplicates Z: 15 12.509 1.563 0.616 0.895 0.929 0.929 O 1.022 15 residues pruned to eliminate duplicates Z: 14 8.620 1.695 0.414 0.404 0.923 0.538 CB 1.195 14 residues pruned to eliminate duplicates Z: 7 6.787 1.657 0.518 0.692 0.833 0.333 N 1.109 Z: 13 19.817 1.719 0.779 0.894 1.000 0.750 CB 1.341 22 residues pruned to eliminate duplicates Z: 17 10.513 1.570 0.647 0.866 0.875 0.750 CB 0.850 17 residues pruned to eliminate duplicates Z: 12 10.115 1.574 0.626 0.653 0.818 0.455 O 1.263 12 residues pruned to eliminate duplicates Z: 13 12.122 1.596 0.548 0.794 0.917 0.500 O 1.194 13 residues pruned to eliminate duplicates Z: 20 16.317 1.777 0.469 0.625 0.947 0.789 CB 1.345 15 residues pruned to eliminate duplicates Z: 12 15.174 1.710 0.866 0.903 0.909 0.727 O 1.125 12 residues pruned to eliminate duplicates Z: 10 12.208 1.698 0.864 0.521 0.889 0.444 O 1.417 10 residues pruned to eliminate duplicates Z: 11 14.878 1.659 1.063 0.613 1.000 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 14 12.726 1.722 0.655 0.632 0.769 0.231 O 1.421 22 residues pruned to eliminate duplicates Z: 12 7.017 1.705 0.509 0.665 0.727 0.182 N 0.971 Z: 10 3.500 1.319 0.262 0.538 0.778 0.444 CB 0.868 10 residues pruned to eliminate duplicates Z: 18 7.397 1.645 0.219 0.571 0.824 0.235 N 1.015 30 residues pruned to eliminate duplicates Z: 23 16.355 1.779 0.488 0.668 0.773 0.500 CB 1.460 23 residues pruned to eliminate duplicates Z: 18 6.143 1.667 0.529 0.448 0.529 0.235 N 1.164 18 residues pruned to eliminate duplicates Z: 18 10.105 1.641 0.437 0.635 0.765 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 20 8.447 1.645 0.393 0.442 0.737 0.421 CB 1.219 20 residues pruned to eliminate duplicates Z: 13 10.784 1.842 0.376 0.522 0.833 0.417 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 15.872 1.796 0.549 0.794 0.923 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 17 15.502 1.830 0.298 0.692 0.938 0.438 N 1.460 17 residues pruned to eliminate duplicates Z: 17 16.210 1.751 0.584 0.736 0.938 0.562 N 1.261 17 residues pruned to eliminate duplicates Z: 13 11.597 1.858 0.350 0.789 0.750 0.500 N 1.380 13 residues pruned to eliminate duplicates Z: 18 11.748 1.717 0.312 0.543 0.941 0.529 CB 1.289 18 residues pruned to eliminate duplicates Z: 24 15.736 1.729 0.406 0.647 0.870 0.522 N 1.353 24 residues pruned to eliminate duplicates Z: 21 13.203 1.700 0.499 0.549 0.900 0.550 N 1.227 21 residues pruned to eliminate duplicates Z: 16 14.657 1.767 0.420 0.765 0.867 0.533 N 1.376 16 residues pruned to eliminate duplicates Z: 23 16.523 1.794 0.375 0.731 0.864 0.591 N 1.343 23 residues pruned to eliminate duplicates Z: 31 15.519 1.672 0.521 0.656 0.833 0.433 CB 1.157 26 residues pruned to eliminate duplicates Z: 22 18.205 1.778 0.562 0.893 0.905 0.810 CB 1.135 21 residues pruned to eliminate duplicates Z: 24 22.091 1.742 0.684 0.855 0.913 0.826 CB 1.269 29 residues pruned to eliminate duplicates Z: 21 18.732 1.799 0.482 0.842 0.900 0.850 CB 1.301 21 residues pruned to eliminate duplicates Z: 19 13.938 1.762 0.584 0.651 0.889 0.500 CB 1.151 19 residues pruned to eliminate duplicates Z: 20 23.681 1.814 0.596 0.882 1.000 0.789 CB 1.358 20 residues pruned to eliminate duplicates Z: 8 7.873 1.668 0.557 0.682 0.714 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 22 21.348 1.744 0.616 0.891 0.952 0.810 CB 1.248 22 residues pruned to eliminate duplicates Z: 15 8.198 1.630 0.464 0.806 0.643 0.429 CB 1.093 15 residues pruned to eliminate duplicates 334 residues left after pruning, divided into chains as follows: A: 11 B: 20 C: 143 D: 26 E: 31 F: 12 G: 67 H: 24 CC for partial structure against native data = 45.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.797, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.811, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.808, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1335 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 24.078 1.795 0.581 0.875 0.943 0.629 CB 1.106 B: 17 21.089 2.034 0.359 0.948 1.000 0.938 CB 1.318 C: 12 7.123 1.819 0.239 0.280 0.818 0.636 O 1.493 D: 18 22.718 2.010 0.399 0.909 1.000 0.882 CB 1.390 17 residues pruned to eliminate duplicates E: 20 19.532 1.899 0.763 0.896 0.947 0.632 CB 1.012 19 residues pruned to eliminate duplicates F: 10 5.974 1.648 0.102 0.387 1.000 0.667 CB 1.237 8 residues pruned to eliminate duplicates G: 25 15.677 1.768 0.571 0.791 0.917 0.458 CB 0.974 25 residues pruned to eliminate duplicates H: 27 20.983 1.785 0.670 0.862 0.846 0.500 CB 1.198 I: 17 21.274 2.003 0.547 0.882 1.000 0.875 CB 1.242 18 residues pruned to eliminate duplicates J: 12 6.673 1.540 0.167 0.642 0.909 0.636 N 1.078 K: 7 3.151 1.816 0.038 0.262 0.833 0.500 CB 1.075 L: 25 21.873 1.832 0.670 0.838 0.875 0.583 CB 1.247 25 residues pruned to eliminate duplicates M: 16 16.140 1.772 0.679 0.843 0.933 0.867 CB 1.118 16 residues pruned to eliminate duplicates N: 31 11.349 1.675 0.395 0.428 0.767 0.433 CB 1.246 12 residues pruned to eliminate duplicates O: 9 5.934 1.707 0.382 0.358 0.875 0.250 N 1.185 P: 9 6.406 1.655 0.780 0.481 0.750 0.625 CB 1.045 Q: 8 7.081 1.395 0.558 0.828 1.000 0.571 CB 0.927 R: 47 21.603 1.903 0.520 0.585 0.826 0.696 CB 1.229 43 residues pruned to eliminate duplicates S: 10 7.522 1.701 0.507 0.406 0.889 0.667 CB 1.215 T: 7 3.862 1.574 0.478 0.765 0.667 0.500 CB 0.804 U: 13 15.798 1.770 0.867 0.910 0.833 0.667 CB 1.174 V: 15 8.090 1.520 0.412 0.776 0.929 0.643 CB 0.851 W: 6 6.738 1.537 0.489 0.802 1.000 1.000 C 1.011 6 residues pruned to eliminate duplicates X: 22 18.380 1.899 0.661 0.825 0.952 0.857 CB 1.008 22 residues pruned to eliminate duplicates Y: 11 3.521 1.548 -0.180 0.607 0.800 0.400 CB 0.990 Z: 20 18.856 1.640 0.454 0.879 1.000 0.842 CB 1.316 8 residues pruned to eliminate duplicates Z: 7 9.391 1.851 0.416 0.695 1.000 0.667 CB 1.224 Z: 14 15.292 1.777 0.751 0.879 0.846 0.769 CB 1.168 14 residues pruned to eliminate duplicates Z: 21 26.037 1.954 0.745 0.878 0.900 0.700 CB 1.376 23 residues pruned to eliminate duplicates Z: 14 18.726 1.812 0.686 0.865 1.000 0.538 CB 1.246 14 residues pruned to eliminate duplicates Z: 30 28.422 1.844 0.561 0.922 1.000 0.793 O 1.290 31 residues pruned to eliminate duplicates Z: 7 2.579 1.591 -0.048 0.673 0.500 0.500 CB 1.185 Z: 21 22.854 1.749 0.770 0.911 1.000 0.900 CB 1.170 15 residues pruned to eliminate duplicates Z: 23 20.198 1.847 0.534 0.841 0.955 0.864 CB 1.188 23 residues pruned to eliminate duplicates Z: 8 5.136 1.612 0.408 0.487 0.714 0.714 N 1.214 5 residues pruned to eliminate duplicates Z: 8 3.986 1.689 0.457 0.345 0.571 0.571 N 1.269 Z: 15 19.136 1.812 0.500 0.924 1.000 0.929 CB 1.322 15 residues pruned to eliminate duplicates Z: 18 9.457 1.894 0.173 0.282 0.882 0.588 CB 1.496 18 residues pruned to eliminate duplicates Z: 11 7.218 1.640 0.413 0.793 1.000 0.800 CB 0.762 11 residues pruned to eliminate duplicates Z: 17 14.356 1.698 0.527 0.879 1.000 0.750 CB 1.004 17 residues pruned to eliminate duplicates Z: 19 20.951 1.823 0.469 0.862 0.944 0.722 CB 1.434 19 residues pruned to eliminate duplicates Z: 16 19.831 1.749 0.636 0.927 1.000 0.867 O 1.254 13 residues pruned to eliminate duplicates Z: 6 3.251 1.717 0.251 0.412 0.600 0.400 CB 1.236 Z: 8 4.504 1.497 0.210 0.598 0.714 0.571 CB 1.198 Z: 7 5.475 1.656 0.520 0.402 0.833 0.667 CB 1.181 Z: 7 10.176 1.960 0.398 0.777 0.833 0.667 O 1.424 7 residues pruned to eliminate duplicates Z: 10 11.748 1.855 0.695 0.887 1.000 0.889 CB 0.898 Z: 8 7.481 1.821 0.406 0.759 0.857 0.857 CB 1.023 8 residues pruned to eliminate duplicates Z: 11 14.858 1.907 0.462 0.891 1.000 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 16 3.484 1.618 0.415 0.258 0.600 0.333 CB 0.864 Z: 14 18.236 2.086 0.246 0.898 1.000 0.923 CB 1.392 14 residues pruned to eliminate duplicates Z: 8 5.199 1.444 0.389 0.518 0.857 0.857 CB 1.123 Z: 11 8.075 1.738 0.580 0.446 0.800 0.400 CB 1.229 Z: 11 4.287 1.576 0.358 0.457 0.700 0.500 CB 0.945 5 residues pruned to eliminate duplicates 7 1.685 1.566 0.107 0.198 0.500 0.333 O 1.137 ? Z: 10 2.806 1.411 0.017 0.346 0.667 0.556 CB 1.155 Z: 13 11.625 1.585 0.827 0.814 1.000 0.667 CB 0.882 13 residues pruned to eliminate duplicates Z: 22 21.996 1.775 0.828 0.871 0.952 0.810 CB 1.133 22 residues pruned to eliminate duplicates Z: 11 6.387 1.559 0.057 0.696 1.000 0.800 N 1.025 11 residues pruned to eliminate duplicates Z: 7 2.199 1.550 -0.055 0.301 0.667 0.500 CB 1.148 Z: 21 13.277 1.589 0.631 0.820 0.850 0.500 CB 1.021 Z: 7 4.013 1.665 0.097 0.270 0.833 0.667 O 1.397 7 residues pruned to eliminate duplicates Z: 10 3.689 1.662 0.240 0.289 0.778 0.556 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 6.367 1.602 0.830 0.435 0.800 0.600 CB 1.299 Z: 6 2.898 1.658 1.206 0.347 0.600 0.400 CB 0.697 3 residues pruned to eliminate duplicates Z: 8 5.110 1.567 0.481 0.661 0.714 0.429 CB 1.004 Z: 28 22.219 1.774 0.662 0.888 0.963 0.741 CB 1.085 28 residues pruned to eliminate duplicates Z: 19 11.717 1.640 0.455 0.768 0.889 0.667 O 1.028 Z: 10 3.632 1.498 0.215 0.290 0.778 0.333 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 3.339 1.514 0.271 0.359 0.875 0.375 N 0.816 Z: 8 9.555 1.721 0.287 0.793 1.000 0.857 CB 1.261 8 residues pruned to eliminate duplicates Z: 14 12.630 1.682 0.689 0.810 0.923 0.462 CB 1.020 14 residues pruned to eliminate duplicates Z: 19 14.381 1.642 0.679 0.830 0.889 0.500 CB 1.040 19 residues pruned to eliminate duplicates Z: 7 5.982 1.661 0.793 0.477 0.833 0.333 CB 1.007 Z: 15 9.955 1.519 0.768 0.552 0.857 0.500 CB 1.098 15 residues pruned to eliminate duplicates Z: 23 18.172 1.821 0.666 0.887 0.818 0.409 CB 1.126 23 residues pruned to eliminate duplicates Z: 6 3.533 1.476 0.232 0.596 0.800 0.600 CB 0.991 Z: 18 13.631 1.696 0.504 0.878 1.000 0.882 CB 0.941 Z: 6 7.334 1.657 0.744 0.784 1.000 0.800 CB 0.884 6 1.026 1.358 0.059 0.247 0.800 0.600 CB 0.534 ? Z: 18 18.399 1.833 0.410 0.887 0.941 0.647 O 1.323 18 residues pruned to eliminate duplicates Z: 7 2.865 1.524 0.198 0.546 0.667 0.500 O 0.919 Z: 11 4.581 1.655 0.485 0.325 0.700 0.500 CB 1.020 6 1.021 1.446 -0.195 0.255 0.800 0.600 O 0.649 ? Z: 6 3.078 1.471 0.377 0.265 0.800 0.400 N 1.110 Z: 18 11.090 1.626 0.491 0.861 0.824 0.412 CB 0.990 18 residues pruned to eliminate duplicates Z: 19 12.317 1.652 0.390 0.867 0.889 0.778 CB 1.041 18 residues pruned to eliminate duplicates Z: 10 8.399 1.570 0.457 0.704 0.889 0.889 CB 1.143 17 residues pruned to eliminate duplicates Z: 11 3.529 1.427 0.441 0.394 0.700 0.400 N 0.867 Z: 15 15.170 1.792 0.525 0.894 1.000 0.786 O 1.064 15 residues pruned to eliminate duplicates Z: 25 19.900 1.787 0.517 0.896 0.958 0.708 CB 1.120 26 residues pruned to eliminate duplicates Z: 16 18.332 1.910 0.530 0.937 1.000 0.867 O 1.127 16 residues pruned to eliminate duplicates Z: 19 16.528 1.651 0.555 0.882 0.944 0.611 CB 1.163 18 residues pruned to eliminate duplicates Z: 20 9.794 1.534 0.513 0.435 0.895 0.474 N 1.158 20 residues pruned to eliminate duplicates Z: 12 6.290 1.630 0.471 0.849 0.909 0.909 CB 0.645 12 residues pruned to eliminate duplicates Z: 12 7.391 1.686 0.573 0.360 0.727 0.545 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 6.442 1.822 0.504 0.574 0.800 0.400 N 1.223 Z: 20 23.995 1.844 0.762 0.834 0.947 0.737 CB 1.342 21 residues pruned to eliminate duplicates Z: 8 8.093 1.448 0.786 0.756 0.857 0.714 O 1.098 7 residues pruned to eliminate duplicates Z: 6 6.855 1.759 0.700 0.881 1.000 1.000 CB 0.742 Z: 10 17.142 1.986 0.999 0.785 0.889 0.889 CB 1.260 10 residues pruned to eliminate duplicates Z: 9 3.254 1.495 -0.142 0.531 0.875 0.625 CB 0.994 6 residues pruned to eliminate duplicates 8 1.942 1.426 0.057 0.214 0.714 0.571 O 0.955 ? Z: 13 11.605 1.592 0.779 0.883 0.917 0.917 CB 0.933 17 residues pruned to eliminate duplicates Z: 14 13.188 1.884 0.453 0.771 0.769 0.385 O 1.367 14 residues pruned to eliminate duplicates Z: 9 5.693 1.441 0.731 0.825 0.875 0.750 CB 0.696 Z: 8 5.062 1.465 0.694 0.398 0.857 0.714 N 1.001 Z: 9 4.289 1.896 0.500 0.282 0.875 0.375 CB 0.780 6 0.310 1.295 0.656 0.293 0.600 0.600 CB 0.136 ? Z: 22 21.502 1.875 0.480 0.919 1.000 0.952 O 1.192 22 residues pruned to eliminate duplicates Z: 20 12.898 1.556 0.607 0.843 0.947 0.947 O 0.930 20 residues pruned to eliminate duplicates Z: 7 6.297 1.484 0.604 0.738 1.000 0.667 N 0.872 Z: 8 3.607 1.578 0.729 0.525 0.714 0.286 N 0.683 8 residues pruned to eliminate duplicates Z: 14 9.343 1.602 0.380 0.690 0.846 0.462 CB 1.164 10 residues pruned to eliminate duplicates Z: 10 8.201 1.682 0.751 0.727 0.667 0.556 O 1.135 10 residues pruned to eliminate duplicates Z: 22 19.395 1.731 0.508 0.876 0.952 0.762 CB 1.237 21 residues pruned to eliminate duplicates Z: 22 14.969 1.767 0.590 0.877 0.952 0.952 CB 0.886 22 residues pruned to eliminate duplicates Z: 11 5.316 1.645 0.205 0.805 0.700 0.700 CB 0.928 11 residues pruned to eliminate duplicates Z: 9 6.603 1.376 0.515 0.773 0.875 0.625 N 1.005 9 residues pruned to eliminate duplicates Z: 19 14.390 1.668 0.762 0.803 0.944 0.611 CB 0.938 20 residues pruned to eliminate duplicates Z: 7 4.287 1.854 0.191 0.215 0.833 0.333 O 1.331 7 residues pruned to eliminate duplicates Z: 10 6.875 1.706 0.427 0.387 0.778 0.556 O 1.365 13 residues pruned to eliminate duplicates Z: 11 4.619 1.532 0.343 0.367 0.800 0.300 N 1.023 Z: 9 12.202 1.853 0.270 0.889 1.000 0.750 CB 1.320 7 residues pruned to eliminate duplicates Z: 35 25.734 1.967 0.468 0.593 0.941 0.824 CB 1.486 35 residues pruned to eliminate duplicates Z: 23 22.137 1.747 0.621 0.863 0.955 0.727 CB 1.280 23 residues pruned to eliminate duplicates 6 1.633 1.232 0.051 0.546 0.600 0.400 CB 0.899 ? Z: 15 13.502 1.705 0.694 0.863 0.857 0.286 CB 1.070 15 residues pruned to eliminate duplicates Z: 12 12.868 1.712 0.586 0.906 0.909 0.727 O 1.118 13 residues pruned to eliminate duplicates 8 1.384 1.196 -0.083 0.387 0.857 0.571 CB 0.627 ? Z: 7 2.993 1.644 0.358 0.473 0.667 0.667 CB 0.843 Z: 6 4.465 1.610 0.465 0.582 0.800 0.800 CB 0.979 Using tripeptides from previous cycle as seeds Z: 6 9.794 1.665 0.767 0.631 1.000 0.600 N 1.316 Z: 10 8.991 1.546 0.564 0.874 1.000 0.889 CB 0.902 15 residues pruned to eliminate duplicates Z: 6 4.744 1.413 0.516 0.676 0.800 0.800 N 1.053 6 residues pruned to eliminate duplicates Z: 20 9.486 1.503 0.254 0.648 0.895 0.579 CB 1.124 11 residues pruned to eliminate duplicates Z: 12 8.976 1.476 0.464 0.912 1.000 0.818 CB 0.887 12 residues pruned to eliminate duplicates Z: 10 8.688 1.483 0.529 0.770 0.889 0.778 CB 1.131 9 residues pruned to eliminate duplicates Z: 9 4.289 1.281 0.267 0.760 0.875 0.750 CB 0.848 9 residues pruned to eliminate duplicates Z: 18 5.855 1.429 0.755 0.434 0.647 0.176 CB 0.937 6 1.641 1.640 0.022 0.316 0.800 0.600 CB 0.671 ? Z: 16 10.754 1.712 0.083 0.825 1.000 0.733 O 1.130 9 residues pruned to eliminate duplicates Z: 8 10.010 1.845 0.424 0.819 1.000 0.857 CB 1.092 8 residues pruned to eliminate duplicates Z: 17 8.878 1.578 0.469 0.398 0.875 0.375 CB 1.218 20 residues pruned to eliminate duplicates Z: 8 7.707 1.728 0.476 0.829 0.857 0.857 CB 1.003 8 residues pruned to eliminate duplicates Z: 15 8.677 1.725 0.351 0.526 0.857 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 9 6.940 1.690 0.845 0.840 0.750 0.500 CB 0.783 9 residues pruned to eliminate duplicates Z: 15 10.221 1.686 0.362 0.552 1.000 0.571 CB 1.130 14 residues pruned to eliminate duplicates Z: 14 11.029 1.690 0.521 0.850 0.846 0.538 CB 1.042 14 residues pruned to eliminate duplicates Z: 17 11.383 1.718 0.297 0.620 1.000 0.750 CB 1.140 19 residues pruned to eliminate duplicates Z: 11 12.857 1.769 0.474 0.895 1.000 0.800 CB 1.117 11 residues pruned to eliminate duplicates Z: 21 11.186 1.630 0.369 0.611 0.900 0.700 CB 1.121 19 residues pruned to eliminate duplicates Z: 9 6.587 1.628 0.159 0.831 0.875 0.750 CB 1.060 10 residues pruned to eliminate duplicates Z: 16 9.826 1.647 0.611 0.836 0.867 0.667 CB 0.826 15 residues pruned to eliminate duplicates Z: 17 13.388 1.579 0.448 0.934 1.000 1.000 CB 1.021 17 residues pruned to eliminate duplicates Z: 7 4.900 1.490 0.694 0.483 0.667 0.333 O 1.209 7 residues pruned to eliminate duplicates Z: 13 7.086 1.748 0.552 0.402 0.750 0.500 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 5.922 1.614 0.298 0.518 1.000 0.500 O 1.135 7 residues pruned to eliminate duplicates Z: 20 11.703 1.778 0.319 0.464 0.842 0.684 N 1.410 20 residues pruned to eliminate duplicates Z: 12 5.550 1.727 0.286 0.272 0.818 0.364 N 1.193 12 residues pruned to eliminate duplicates Z: 10 4.932 1.817 0.168 0.184 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 16 11.147 1.836 0.451 0.469 0.800 0.533 CB 1.394 16 residues pruned to eliminate duplicates Z: 20 9.787 1.693 0.393 0.397 0.842 0.368 CB 1.261 18 residues pruned to eliminate duplicates Z: 8 12.027 1.865 0.646 0.864 0.857 0.571 CB 1.267 8 residues pruned to eliminate duplicates Z: 15 8.035 1.668 0.335 0.400 0.857 0.286 CB 1.251 15 residues pruned to eliminate duplicates Z: 24 14.536 1.789 0.502 0.539 0.783 0.391 N 1.387 27 residues pruned to eliminate duplicates Z: 12 10.087 1.810 0.228 0.794 0.818 0.727 O 1.293 12 residues pruned to eliminate duplicates Z: 17 10.309 1.872 0.370 0.462 0.750 0.500 N 1.393 17 residues pruned to eliminate duplicates Z: 19 9.936 1.834 0.242 0.461 0.778 0.500 N 1.377 19 residues pruned to eliminate duplicates Z: 17 10.372 1.782 0.375 0.487 0.875 0.625 N 1.225 17 residues pruned to eliminate duplicates Z: 19 10.516 1.819 0.211 0.445 0.833 0.444 CB 1.428 19 residues pruned to eliminate duplicates Z: 15 7.326 1.741 0.267 0.448 0.857 0.286 CB 1.093 15 residues pruned to eliminate duplicates Z: 23 10.759 1.710 0.300 0.354 0.864 0.455 CB 1.398 23 residues pruned to eliminate duplicates Z: 25 8.810 1.735 0.216 0.383 0.792 0.292 CB 1.219 25 residues pruned to eliminate duplicates Z: 8 2.352 1.356 0.103 0.350 0.714 0.143 CB 0.979 Z: 6 6.559 1.603 0.778 0.761 0.800 0.600 CB 1.019 5 residues pruned to eliminate duplicates Z: 12 11.357 1.771 0.479 0.913 1.000 1.000 O 0.925 12 residues pruned to eliminate duplicates Z: 11 7.569 1.722 0.269 0.562 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 14 11.964 1.778 0.291 0.798 0.923 0.769 O 1.206 17 residues pruned to eliminate duplicates Z: 32 22.035 1.751 0.459 0.924 1.000 0.935 O 1.088 37 residues pruned to eliminate duplicates Z: 22 19.938 1.787 0.501 0.926 1.000 0.857 O 1.137 22 residues pruned to eliminate duplicates Z: 12 12.468 1.780 0.452 0.745 0.909 0.909 CB 1.285 12 residues pruned to eliminate duplicates Z: 15 17.307 1.716 0.777 0.871 0.929 0.786 CB 1.191 15 residues pruned to eliminate duplicates Z: 21 9.723 1.654 0.422 0.606 0.800 0.600 CB 1.045 21 residues pruned to eliminate duplicates Z: 16 15.067 1.661 0.756 0.760 0.867 0.667 CB 1.221 16 residues pruned to eliminate duplicates Z: 11 6.001 1.711 0.522 0.569 0.800 0.500 CB 0.852 11 residues pruned to eliminate duplicates Z: 20 13.399 1.734 0.493 0.689 0.895 0.526 CB 1.116 20 residues pruned to eliminate duplicates Z: 16 15.854 1.789 0.651 0.850 0.933 0.733 CB 1.099 16 residues pruned to eliminate duplicates Z: 17 10.365 1.675 0.597 0.586 0.812 0.312 CB 1.097 17 residues pruned to eliminate duplicates Z: 21 11.482 1.735 0.507 0.797 0.750 0.350 CB 1.009 20 residues pruned to eliminate duplicates Z: 22 19.301 1.683 0.704 0.883 0.952 0.714 CB 1.115 22 residues pruned to eliminate duplicates Z: 24 16.144 1.731 0.507 0.781 0.957 0.522 CB 1.053 24 residues pruned to eliminate duplicates Z: 19 12.132 1.602 0.394 0.745 0.944 0.611 O 1.089 19 residues pruned to eliminate duplicates Z: 18 11.154 1.705 0.576 0.827 0.824 0.529 CB 0.921 18 residues pruned to eliminate duplicates Z: 29 14.881 1.610 0.760 0.676 0.857 0.500 CB 0.984 29 residues pruned to eliminate duplicates Z: 13 6.856 1.582 0.907 0.756 0.750 0.417 CB 0.697 13 residues pruned to eliminate duplicates Z: 11 7.885 1.729 0.891 0.574 0.600 0.100 CB 1.184 11 residues pruned to eliminate duplicates Z: 15 12.290 1.709 0.407 0.596 0.929 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 29 13.277 1.701 0.614 0.562 0.893 0.393 CB 0.964 29 residues pruned to eliminate duplicates Z: 13 12.684 1.686 0.622 0.823 0.833 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 18 17.289 1.759 0.606 0.793 0.882 0.647 CB 1.301 18 residues pruned to eliminate duplicates Z: 8 12.469 1.961 0.423 0.783 0.857 0.714 CB 1.536 8 residues pruned to eliminate duplicates Z: 12 9.963 1.867 0.396 0.653 0.818 0.636 CB 1.221 12 residues pruned to eliminate duplicates Z: 22 13.376 1.664 0.704 0.617 0.810 0.476 CB 1.137 22 residues pruned to eliminate duplicates Z: 18 12.594 1.674 0.768 0.501 0.824 0.353 N 1.252 18 residues pruned to eliminate duplicates Z: 16 15.725 1.770 0.451 0.743 0.933 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 15 11.911 1.683 0.483 0.634 0.857 0.357 N 1.312 15 residues pruned to eliminate duplicates Z: 17 15.738 1.820 0.567 0.859 0.875 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 10 3.653 1.627 0.571 0.312 0.556 0.111 CB 1.056 Z: 9 7.329 1.533 0.682 0.731 0.750 0.375 CB 1.088 9 residues pruned to eliminate duplicates Z: 9 6.966 1.514 0.816 0.779 0.625 0.000 N 1.122 10 residues pruned to eliminate duplicates Z: 7 3.074 1.477 0.324 0.665 0.667 0.333 CB 0.827 7 residues pruned to eliminate duplicates Z: 19 11.678 1.672 0.683 0.732 0.722 0.222 CB 1.099 28 residues pruned to eliminate duplicates Z: 10 4.323 1.575 0.797 0.408 0.667 0.333 CB 0.841 10 residues pruned to eliminate duplicates Z: 9 3.626 1.598 0.526 0.339 0.625 0.375 CB 1.003 Z: 17 13.172 1.708 0.378 0.788 0.875 0.438 CB 1.241 26 residues pruned to eliminate duplicates Z: 24 10.992 1.768 0.323 0.318 0.826 0.522 CB 1.450 24 residues pruned to eliminate duplicates Z: 31 9.792 1.798 0.343 0.319 0.733 0.467 CB 1.232 31 residues pruned to eliminate duplicates Z: 14 10.646 1.794 0.406 0.302 1.000 0.692 O 1.461 14 residues pruned to eliminate duplicates Z: 8 6.556 2.010 0.307 0.193 0.857 0.714 CB 1.588 8 residues pruned to eliminate duplicates Z: 7 6.915 1.933 0.277 0.382 0.833 0.667 CB 1.556 7 residues pruned to eliminate duplicates Z: 55 24.599 1.814 0.588 0.547 0.870 0.426 CB 1.275 55 residues pruned to eliminate duplicates Z: 16 7.026 1.790 0.234 0.273 0.800 0.400 CB 1.328 16 residues pruned to eliminate duplicates Z: 15 9.425 1.808 0.431 0.302 0.857 0.500 CB 1.417 15 residues pruned to eliminate duplicates Z: 10 9.966 2.036 0.147 0.431 0.889 0.889 CB 1.718 10 residues pruned to eliminate duplicates Z: 22 11.048 1.760 0.208 0.379 0.905 0.524 N 1.426 22 residues pruned to eliminate duplicates Z: 21 8.977 1.814 0.106 0.407 0.800 0.550 O 1.378 21 residues pruned to eliminate duplicates Z: 13 6.264 1.763 0.412 0.210 0.750 0.500 O 1.364 13 residues pruned to eliminate duplicates Z: 18 9.149 1.925 0.188 0.425 0.765 0.588 CB 1.371 18 residues pruned to eliminate duplicates Z: 24 7.302 1.816 0.174 0.281 0.739 0.391 CB 1.237 24 residues pruned to eliminate duplicates Z: 20 16.566 1.996 0.481 0.730 0.895 0.842 CB 1.168 20 residues pruned to eliminate duplicates Z: 15 20.803 2.038 0.686 0.830 0.929 0.786 CB 1.310 15 residues pruned to eliminate duplicates Z: 36 18.555 1.890 0.410 0.544 0.829 0.657 CB 1.360 36 residues pruned to eliminate duplicates Z: 15 18.682 2.096 0.346 0.795 1.000 0.643 CB 1.366 15 residues pruned to eliminate duplicates Z: 29 18.244 1.913 0.375 0.536 0.929 0.750 CB 1.363 29 residues pruned to eliminate duplicates Z: 40 19.007 1.873 0.331 0.432 0.897 0.667 CB 1.459 40 residues pruned to eliminate duplicates Z: 14 20.520 2.120 0.479 0.829 0.923 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 28 20.187 1.931 0.375 0.563 0.926 0.667 CB 1.486 28 residues pruned to eliminate duplicates Z: 25 21.185 2.058 0.373 0.581 0.917 0.792 CB 1.546 25 residues pruned to eliminate duplicates Z: 16 21.352 2.037 0.533 0.853 0.933 0.867 CB 1.398 16 residues pruned to eliminate duplicates Z: 29 20.499 1.957 0.358 0.582 0.929 0.786 CB 1.451 29 residues pruned to eliminate duplicates Z: 40 20.498 1.871 0.520 0.613 0.872 0.718 CB 1.190 40 residues pruned to eliminate duplicates Z: 33 21.414 1.998 0.309 0.670 0.969 0.812 CB 1.277 34 residues pruned to eliminate duplicates Z: 19 23.897 1.999 0.607 0.872 1.000 0.889 CB 1.278 19 residues pruned to eliminate duplicates Z: 18 8.365 1.971 0.456 0.468 0.647 0.471 CB 1.128 18 residues pruned to eliminate duplicates Z: 18 11.202 1.953 0.521 0.575 0.765 0.471 CB 1.113 18 residues pruned to eliminate duplicates Z: 33 21.838 1.992 0.524 0.624 0.875 0.688 CB 1.293 33 residues pruned to eliminate duplicates Z: 60 28.423 1.926 0.416 0.609 0.932 0.593 CB 1.313 60 residues pruned to eliminate duplicates Z: 28 22.247 2.065 0.378 0.726 0.926 0.815 CB 1.325 28 residues pruned to eliminate duplicates Z: 30 28.884 2.024 0.529 0.730 0.966 0.793 CB 1.458 30 residues pruned to eliminate duplicates Z: 44 26.183 1.990 0.386 0.599 0.907 0.791 CB 1.452 44 residues pruned to eliminate duplicates Z: 41 25.861 1.957 0.456 0.573 0.925 0.525 CB 1.445 41 residues pruned to eliminate duplicates Z: 50 25.181 1.939 0.430 0.576 0.939 0.653 CB 1.284 50 residues pruned to eliminate duplicates Z: 9 9.493 1.964 0.444 0.562 0.750 0.500 O 1.485 9 residues pruned to eliminate duplicates Z: 38 22.544 1.968 0.339 0.537 0.946 0.703 CB 1.434 38 residues pruned to eliminate duplicates Z: 38 23.689 2.003 0.434 0.629 0.892 0.703 CB 1.347 38 residues pruned to eliminate duplicates Z: 50 28.922 1.965 0.491 0.635 0.898 0.776 CB 1.383 50 residues pruned to eliminate duplicates Z: 34 28.124 2.020 0.554 0.788 0.970 0.727 CB 1.248 34 residues pruned to eliminate duplicates Z: 48 26.746 2.000 0.441 0.617 0.915 0.681 CB 1.324 48 residues pruned to eliminate duplicates Z: 42 27.550 2.031 0.554 0.667 0.902 0.707 CB 1.294 42 residues pruned to eliminate duplicates Z: 18 16.934 1.871 0.869 0.838 0.941 0.706 CB 0.933 18 residues pruned to eliminate duplicates Z: 65 23.898 1.852 0.540 0.591 0.828 0.516 CB 1.160 65 residues pruned to eliminate duplicates Z: 42 22.840 1.959 0.552 0.752 0.854 0.610 CB 1.098 42 residues pruned to eliminate duplicates Z: 25 14.889 1.793 0.649 0.681 0.917 0.667 CB 0.950 25 residues pruned to eliminate duplicates Z: 27 15.212 1.880 0.582 0.574 0.808 0.462 CB 1.156 27 residues pruned to eliminate duplicates Z: 46 30.890 2.017 0.574 0.742 0.933 0.667 CB 1.251 46 residues pruned to eliminate duplicates Z: 59 29.760 1.943 0.550 0.669 0.914 0.672 CB 1.215 59 residues pruned to eliminate duplicates Z: 20 15.950 1.814 0.567 0.796 0.842 0.579 CB 1.179 20 residues pruned to eliminate duplicates Z: 30 14.500 1.747 0.693 0.712 0.862 0.483 CB 0.872 30 residues pruned to eliminate duplicates Z: 30 21.253 1.835 0.726 0.761 0.897 0.448 CB 1.102 30 residues pruned to eliminate duplicates Z: 13 10.707 1.732 0.688 0.709 0.750 0.167 N 1.166 13 residues pruned to eliminate duplicates Z: 51 27.950 1.943 0.507 0.688 0.920 0.620 CB 1.235 51 residues pruned to eliminate duplicates Z: 17 12.992 1.665 0.666 0.705 0.812 0.562 CB 1.197 17 residues pruned to eliminate duplicates Z: 17 14.286 1.755 0.362 0.754 0.875 0.625 CB 1.362 17 residues pruned to eliminate duplicates Z: 16 10.657 1.698 0.464 0.545 0.800 0.467 CB 1.325 16 residues pruned to eliminate duplicates Z: 15 12.534 1.699 0.564 0.629 0.857 0.571 CB 1.302 15 residues pruned to eliminate duplicates Z: 53 33.364 1.966 0.637 0.776 0.923 0.712 CB 1.221 53 residues pruned to eliminate duplicates Z: 12 6.736 1.655 0.367 0.623 0.818 0.455 O 0.977 12 residues pruned to eliminate duplicates Z: 13 13.704 1.771 0.740 0.703 0.833 0.333 CB 1.280 13 residues pruned to eliminate duplicates Z: 13 8.515 1.701 0.663 0.600 0.667 0.417 CB 1.184 13 residues pruned to eliminate duplicates Z: 21 13.520 1.741 0.717 0.637 0.750 0.250 CB 1.186 21 residues pruned to eliminate duplicates Z: 14 10.824 1.810 0.561 0.722 0.692 0.462 CB 1.256 14 residues pruned to eliminate duplicates Z: 15 14.616 1.713 0.880 0.840 0.786 0.500 CB 1.152 15 residues pruned to eliminate duplicates Z: 6 6.631 1.734 0.477 0.614 1.000 0.600 O 1.040 6 residues pruned to eliminate duplicates Z: 19 13.207 1.680 1.010 0.706 0.722 0.278 CB 1.059 19 residues pruned to eliminate duplicates Z: 17 10.687 1.688 0.815 0.759 0.688 0.312 CB 1.007 17 residues pruned to eliminate duplicates Z: 10 11.685 1.611 0.912 0.736 0.889 0.333 N 1.150 10 residues pruned to eliminate duplicates Z: 8 7.558 1.736 0.346 0.800 0.857 0.571 O 1.097 Z: 8 6.338 1.701 0.321 0.814 0.857 0.571 O 0.947 14 residues pruned to eliminate duplicates Z: 9 7.160 1.632 0.277 0.745 0.875 0.500 O 1.115 9 residues pruned to eliminate duplicates Z: 7 3.526 1.667 0.121 0.531 0.833 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 7 6.698 1.581 0.514 0.632 0.833 0.500 N 1.211 7 residues pruned to eliminate duplicates Z: 8 5.275 1.630 0.579 0.666 0.714 0.286 N 0.930 8 residues pruned to eliminate duplicates Z: 7 4.823 1.556 0.653 0.770 0.833 0.500 CB 0.723 7 residues pruned to eliminate duplicates Z: 11 4.908 1.587 0.426 0.528 0.700 0.300 CB 0.954 11 residues pruned to eliminate duplicates Z: 10 7.810 1.476 0.663 0.478 0.889 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 6 5.542 1.764 0.723 0.658 0.800 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 13 8.517 1.607 0.807 0.443 0.833 0.417 CB 1.077 13 residues pruned to eliminate duplicates Z: 11 8.939 1.662 0.887 0.655 0.800 0.600 CB 0.976 11 residues pruned to eliminate duplicates Z: 17 10.227 1.586 0.932 0.544 0.750 0.562 N 1.066 17 residues pruned to eliminate duplicates Z: 13 8.418 1.449 0.724 0.492 0.833 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 17 12.163 1.608 0.566 0.748 0.875 0.625 CB 1.106 17 residues pruned to eliminate duplicates Z: 24 8.647 1.509 0.334 0.542 0.826 0.435 N 1.040 24 residues pruned to eliminate duplicates Z: 9 4.837 1.601 0.679 0.654 0.500 0.375 CB 1.103 9 residues pruned to eliminate duplicates Z: 19 7.293 1.590 0.438 0.475 0.889 0.500 N 0.867 19 residues pruned to eliminate duplicates Z: 15 9.476 1.502 0.529 0.708 0.857 0.643 N 1.065 11 residues pruned to eliminate duplicates Z: 15 6.905 1.617 0.775 0.795 0.857 0.357 CB 0.579 15 residues pruned to eliminate duplicates Z: 11 11.886 1.633 0.757 0.802 1.000 0.400 CB 1.006 11 residues pruned to eliminate duplicates Z: 13 10.513 1.591 0.595 0.659 0.833 0.583 N 1.238 14 residues pruned to eliminate duplicates Z: 6 2.160 1.257 0.491 0.769 1.000 0.800 CB 0.406 6 residues pruned to eliminate duplicates Z: 9 4.402 1.419 0.438 0.445 0.750 0.250 CB 1.076 Z: 10 9.342 1.479 0.806 0.732 1.000 0.667 CB 0.946 8 residues pruned to eliminate duplicates Z: 11 8.074 1.505 0.566 0.784 0.900 0.600 CB 0.938 20 residues pruned to eliminate duplicates Z: 12 10.775 1.571 0.774 0.908 1.000 0.727 CB 0.828 12 residues pruned to eliminate duplicates Z: 10 7.238 1.475 0.783 0.814 1.000 0.778 CB 0.698 10 residues pruned to eliminate duplicates Z: 9 8.346 1.643 0.849 0.725 0.750 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 4.841 1.495 0.520 0.460 0.714 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 12 5.419 1.486 0.605 0.522 0.727 0.364 CB 0.922 7 residues pruned to eliminate duplicates Z: 11 8.624 1.531 0.703 0.823 0.800 0.300 CB 0.988 13 residues pruned to eliminate duplicates Z: 13 11.683 1.531 0.911 0.833 0.917 0.667 CB 0.943 11 residues pruned to eliminate duplicates Z: 11 5.604 1.496 0.658 0.766 0.800 0.400 CB 0.706 11 residues pruned to eliminate duplicates Z: 15 7.164 1.514 0.523 0.598 0.786 0.357 CB 0.962 15 residues pruned to eliminate duplicates Z: 16 6.677 1.500 0.592 0.659 0.667 0.267 CB 0.934 13 residues pruned to eliminate duplicates Z: 15 9.585 1.512 0.710 0.842 0.929 0.500 CB 0.795 12 residues pruned to eliminate duplicates Z: 20 12.490 1.473 0.752 0.869 1.000 0.632 CB 0.811 29 residues pruned to eliminate duplicates Z: 13 15.370 1.566 0.887 0.866 1.000 0.750 CB 1.099 26 residues pruned to eliminate duplicates Z: 13 10.564 1.631 0.643 0.813 0.833 0.667 CB 1.040 13 residues pruned to eliminate duplicates Z: 11 11.309 1.659 0.769 0.669 0.800 0.700 N 1.303 11 residues pruned to eliminate duplicates Z: 13 9.132 1.623 0.571 0.683 0.833 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 11 6.298 1.526 0.871 0.526 0.800 0.600 CB 0.850 11 residues pruned to eliminate duplicates Z: 10 5.815 1.625 0.334 0.344 0.778 0.222 CB 1.362 10 residues pruned to eliminate duplicates Z: 19 7.078 1.592 0.342 0.445 0.667 0.278 N 1.240 19 residues pruned to eliminate duplicates Z: 14 6.139 1.524 0.667 0.630 0.615 0.308 CB 0.963 14 residues pruned to eliminate duplicates Z: 14 6.801 1.601 0.442 0.401 0.769 0.154 O 1.179 14 residues pruned to eliminate duplicates Z: 10 6.364 1.639 0.123 0.676 0.778 0.222 CB 1.259 10 residues pruned to eliminate duplicates Z: 23 8.163 1.507 0.401 0.502 0.727 0.318 CB 1.130 23 residues pruned to eliminate duplicates Z: 9 4.289 1.331 0.358 0.624 1.000 0.625 CB 0.746 Z: 8 5.401 1.230 0.757 0.838 1.000 1.000 CB 0.706 8 residues pruned to eliminate duplicates Z: 11 6.948 1.312 0.640 0.825 1.000 0.700 CB 0.771 9 residues pruned to eliminate duplicates Z: 7 4.131 1.262 0.588 0.723 1.000 0.500 CB 0.688 7 residues pruned to eliminate duplicates Z: 6 2.378 1.372 0.495 0.401 0.600 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 4.613 1.988 0.153 0.290 0.750 0.500 CB 1.201 18 residues pruned to eliminate duplicates Z: 12 5.030 1.816 0.351 0.343 0.818 0.455 CB 0.896 12 residues pruned to eliminate duplicates Z: 9 5.829 1.845 0.538 0.180 0.875 0.750 CB 1.220 11 residues pruned to eliminate duplicates Z: 6 2.855 1.607 -0.025 0.140 1.000 0.600 CB 1.274 Z: 14 7.978 1.643 0.550 0.635 0.846 0.769 CB 0.905 14 residues pruned to eliminate duplicates Z: 11 15.038 1.863 0.476 0.907 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 7.262 1.812 0.141 0.529 0.917 0.833 CB 1.075 22 residues pruned to eliminate duplicates Z: 14 17.302 1.777 0.525 0.930 1.000 1.000 O 1.238 14 residues pruned to eliminate duplicates Z: 11 5.027 1.744 0.518 0.519 0.700 0.400 CB 0.842 11 residues pruned to eliminate duplicates Z: 20 14.029 1.756 0.408 0.626 1.000 0.684 CB 1.156 20 residues pruned to eliminate duplicates Z: 16 10.227 1.776 0.521 0.644 0.867 0.733 CB 0.986 16 residues pruned to eliminate duplicates Z: 17 14.233 1.838 0.376 0.628 0.938 0.625 CB 1.331 17 residues pruned to eliminate duplicates Z: 9 7.792 1.619 0.645 0.558 0.875 0.375 N 1.116 9 residues pruned to eliminate duplicates Z: 20 15.932 1.753 0.589 0.583 0.947 0.789 CB 1.279 26 residues pruned to eliminate duplicates Z: 13 14.926 1.684 0.741 0.841 0.917 0.833 CB 1.195 13 residues pruned to eliminate duplicates Z: 24 14.410 1.707 0.480 0.509 0.870 0.609 O 1.355 18 residues pruned to eliminate duplicates Z: 12 10.579 1.809 0.401 0.801 0.727 0.545 O 1.331 12 residues pruned to eliminate duplicates Z: 12 12.528 1.747 0.708 0.769 0.818 0.273 CB 1.220 12 residues pruned to eliminate duplicates Z: 6 5.999 1.756 0.442 0.874 0.600 0.000 O 1.285 6 residues pruned to eliminate duplicates Z: 13 14.460 1.876 0.548 0.619 0.917 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 7 3.226 1.865 0.056 0.542 0.667 0.500 CB 0.964 Z: 11 6.480 1.795 0.378 0.723 0.700 0.400 CB 0.967 18 residues pruned to eliminate duplicates Z: 17 10.037 1.791 0.407 0.521 0.750 0.438 CB 1.301 17 residues pruned to eliminate duplicates Z: 7 3.837 1.945 0.522 0.310 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 3.080 2.086 0.203 0.250 0.600 0.600 CB 1.219 Z: 16 14.387 1.850 0.516 0.860 0.933 0.533 CB 1.044 16 residues pruned to eliminate duplicates Z: 14 6.384 1.706 0.303 0.545 0.692 0.308 CB 1.101 27 residues pruned to eliminate duplicates Z: 15 8.062 1.761 0.078 0.442 0.857 0.214 CB 1.405 15 residues pruned to eliminate duplicates Z: 19 10.193 1.720 0.696 0.553 0.667 0.278 N 1.173 29 residues pruned to eliminate duplicates Z: 16 17.453 1.814 0.694 0.836 0.867 0.667 CB 1.267 16 residues pruned to eliminate duplicates Z: 24 17.674 1.865 0.668 0.653 0.870 0.522 CB 1.182 24 residues pruned to eliminate duplicates Z: 17 15.303 1.891 0.641 0.738 0.875 0.375 CB 1.138 17 residues pruned to eliminate duplicates Z: 17 17.225 1.949 0.646 0.833 0.812 0.562 CB 1.239 17 residues pruned to eliminate duplicates Z: 14 14.199 1.902 0.910 0.760 0.846 0.462 CB 1.016 14 residues pruned to eliminate duplicates Z: 15 16.311 1.817 0.745 0.780 0.857 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 18 15.080 1.859 0.789 0.704 0.824 0.529 CB 1.109 18 residues pruned to eliminate duplicates Z: 16 18.893 1.900 0.838 0.904 0.800 0.533 CB 1.243 16 residues pruned to eliminate duplicates Z: 13 12.695 1.857 0.662 0.541 0.917 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 20 22.158 1.863 0.834 0.801 0.947 0.474 CB 1.208 20 residues pruned to eliminate duplicates Z: 14 17.316 1.969 0.800 0.778 0.923 0.615 CB 1.150 14 residues pruned to eliminate duplicates Z: 17 17.481 1.928 0.902 0.803 0.812 0.312 CB 1.125 17 residues pruned to eliminate duplicates Z: 18 9.718 1.803 0.640 0.533 0.706 0.294 N 1.092 18 residues pruned to eliminate duplicates Z: 9 5.921 1.711 0.799 0.559 0.625 0.375 N 1.027 Z: 26 30.557 1.897 0.809 0.893 1.000 0.600 CB 1.278 35 residues pruned to eliminate duplicates Z: 22 22.841 1.923 0.750 0.803 0.905 0.381 CB 1.257 22 residues pruned to eliminate duplicates Z: 18 20.993 1.907 0.752 0.739 0.941 0.588 CB 1.307 18 residues pruned to eliminate duplicates Z: 34 23.483 1.842 0.650 0.766 0.788 0.485 CB 1.348 34 residues pruned to eliminate duplicates Z: 26 21.839 1.890 0.873 0.743 0.800 0.560 CB 1.241 26 residues pruned to eliminate duplicates Z: 23 19.474 1.848 0.872 0.804 0.818 0.591 CB 1.125 23 residues pruned to eliminate duplicates Z: 32 25.458 1.856 0.754 0.804 0.903 0.548 CB 1.192 32 residues pruned to eliminate duplicates Z: 23 25.571 1.968 0.847 0.897 0.955 0.636 CB 1.125 23 residues pruned to eliminate duplicates Z: 14 9.448 1.686 0.325 0.635 0.923 0.462 O 1.120 14 residues pruned to eliminate duplicates Z: 32 21.405 1.779 0.693 0.682 0.935 0.484 CB 1.155 32 residues pruned to eliminate duplicates Z: 29 16.633 1.732 0.649 0.544 0.821 0.429 CB 1.283 29 residues pruned to eliminate duplicates Z: 32 23.412 1.853 0.676 0.751 0.871 0.645 CB 1.242 32 residues pruned to eliminate duplicates Z: 30 26.371 1.926 0.780 0.824 0.931 0.552 CB 1.159 30 residues pruned to eliminate duplicates Z: 42 25.639 1.805 0.758 0.691 0.854 0.415 CB 1.241 42 residues pruned to eliminate duplicates Z: 20 13.530 1.635 0.711 0.746 0.895 0.474 CB 0.995 18 residues pruned to eliminate duplicates Z: 17 16.253 1.784 0.593 0.867 0.938 0.750 CB 1.116 19 residues pruned to eliminate duplicates Z: 11 9.268 1.652 0.352 0.822 0.900 0.800 CB 1.103 11 residues pruned to eliminate duplicates Z: 37 29.429 1.844 0.790 0.816 0.944 0.583 CB 1.196 37 residues pruned to eliminate duplicates Z: 24 12.221 1.661 0.586 0.609 0.870 0.435 CB 1.004 18 residues pruned to eliminate duplicates Z: 17 13.139 1.741 0.696 0.842 0.875 0.500 CB 0.947 17 residues pruned to eliminate duplicates Z: 8 5.709 1.513 0.466 0.645 0.857 0.714 CB 0.992 8 residues pruned to eliminate duplicates Z: 14 5.630 1.584 0.325 0.433 0.769 0.154 CB 1.037 14 residues pruned to eliminate duplicates Z: 21 17.516 1.817 0.331 0.801 0.900 0.600 O 1.383 21 residues pruned to eliminate duplicates Z: 23 21.972 1.736 0.610 0.817 0.909 0.682 O 1.399 23 residues pruned to eliminate duplicates Z: 16 11.534 1.643 0.399 0.616 0.867 0.467 O 1.340 16 residues pruned to eliminate duplicates Z: 16 13.326 1.815 0.589 0.660 0.733 0.533 N 1.403 16 residues pruned to eliminate duplicates Z: 22 13.776 1.746 0.498 0.655 0.810 0.476 N 1.229 22 residues pruned to eliminate duplicates Z: 15 14.121 1.790 0.665 0.755 0.786 0.643 N 1.285 15 residues pruned to eliminate duplicates Z: 17 13.677 1.792 0.547 0.724 0.750 0.375 N 1.343 17 residues pruned to eliminate duplicates Z: 15 12.900 1.870 0.318 0.633 0.857 0.500 N 1.439 15 residues pruned to eliminate duplicates Z: 19 13.392 1.808 0.328 0.684 0.833 0.611 N 1.332 19 residues pruned to eliminate duplicates Z: 16 14.259 1.811 0.405 0.692 0.867 0.600 N 1.400 16 residues pruned to eliminate duplicates Z: 21 19.838 1.775 0.572 0.765 0.950 0.750 N 1.323 21 residues pruned to eliminate duplicates Z: 17 16.157 1.828 0.578 0.798 0.812 0.688 CB 1.328 17 residues pruned to eliminate duplicates Z: 22 16.893 1.789 0.529 0.720 0.857 0.619 CB 1.289 22 residues pruned to eliminate duplicates Z: 21 15.757 1.769 0.491 0.790 0.850 0.450 CB 1.218 21 residues pruned to eliminate duplicates Z: 23 16.594 1.800 0.358 0.661 0.909 0.591 CB 1.371 23 residues pruned to eliminate duplicates Z: 14 15.432 1.816 0.499 0.804 0.846 0.769 O 1.426 14 residues pruned to eliminate duplicates Z: 21 19.772 1.836 0.462 0.809 0.900 0.800 CB 1.399 21 residues pruned to eliminate duplicates Z: 23 20.447 1.791 0.442 0.761 0.955 0.727 CB 1.402 23 residues pruned to eliminate duplicates Z: 27 19.187 1.658 0.532 0.797 0.923 0.654 N 1.238 46 residues pruned to eliminate duplicates 313 residues left after pruning, divided into chains as follows: A: 23 B: 28 C: 109 D: 15 E: 28 F: 11 G: 72 H: 27 CC for partial structure against native data = 44.31 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.586, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.683, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.799, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.814, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.728 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.69 - 5.26 - 4.56 - 4.12 - 3.82 - 3.58 - 3.40 - 3.24 - 3.12 - 3.01 0.769 0.712 0.770 0.769 0.747 0.736 0.733 0.724 0.680 0.630 0.943 0.825 0.897 0.880 0.857 0.857 0.869 0.861 0.812 0.771 N 1479 1469 1485 1495 1455 1516 1444 1560 1380 1458 Estimated mean FOM = 0.727 Pseudo-free CC = 74.78 % Best trace (cycle 3 with CC 45.41%) was saved as ./1vp7-3.0-parrot-hancs/1vp7-3.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.0 - Setup, data input and phasing 9.6 - FFTs and peak-searches 6.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 216.8 - Tripeptide search 1919.5 - Chain tracing 0.0 - NCS analysis 16.2 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:40:16 Total time: 2170.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 36.37 Used memory is bytes: 3373640