null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:14:55 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: ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.ins Phases from ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.phi Native data from ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.hkl Listing output to ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.lst Phases output to ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.phs Poly-Ala trace output to ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 42288 Reflections read from file ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.phi 42288 Reflections read from file ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.hkl 42288 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by -0.000023h^2 +0.000107k^2 -0.000029l^2 +0.000000kl -0.000190hl +0.000000hk 132 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 64 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.667 = 0.300, Contrast = 0.428, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.638, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.650, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3110 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 825 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.272 1.713 0.804 0.831 0.889 0.667 CB 1.211 B: 17 11.910 1.724 0.593 0.801 0.938 0.812 CB 0.889 9 residues pruned to eliminate duplicates C: 18 12.571 1.747 0.615 0.846 0.941 0.706 CB 0.853 17 residues pruned to eliminate duplicates D: 7 6.349 1.553 0.298 0.621 1.000 0.667 N 1.146 E: 6 3.497 1.387 0.376 0.486 0.800 0.600 O 1.039 F: 6 6.555 1.641 0.269 0.858 0.800 0.600 CB 1.296 G: 23 13.575 1.832 0.672 0.380 0.818 0.545 CB 1.312 H: 9 5.788 1.551 0.746 0.380 0.750 0.500 CB 1.145 I: 12 11.562 1.817 0.866 0.478 0.818 0.727 CB 1.286 12 residues pruned to eliminate duplicates J: 13 11.482 1.866 0.842 0.467 0.750 0.583 CB 1.330 13 residues pruned to eliminate duplicates K: 8 4.517 1.567 0.576 0.400 0.857 0.714 CB 0.896 L: 15 21.706 1.713 0.729 0.838 1.000 0.500 CB 1.464 M: 18 9.412 1.623 0.720 0.491 0.765 0.529 CB 1.079 N: 15 9.712 1.686 0.732 0.367 0.714 0.571 CB 1.435 O: 15 13.444 1.731 0.861 0.492 0.857 0.643 CB 1.311 15 residues pruned to eliminate duplicates P: 18 18.145 1.941 0.888 0.416 0.882 0.529 CB 1.486 19 residues pruned to eliminate duplicates Q: 14 12.496 1.778 0.792 0.901 0.846 0.308 CB 0.918 14 residues pruned to eliminate duplicates R: 7 2.533 1.699 -0.205 0.344 0.833 0.500 CB 1.088 S: 7 5.861 1.796 0.524 0.313 0.833 0.500 CB 1.291 T: 8 8.993 1.621 0.496 0.729 1.000 0.429 CB 1.140 U: 12 15.832 1.633 0.997 0.843 0.818 0.727 CB 1.332 V: 9 10.918 1.635 0.698 0.788 0.875 0.875 O 1.233 W: 23 8.391 1.577 0.207 0.409 0.909 0.636 CB 1.137 X: 10 9.484 1.607 0.681 0.686 0.889 0.444 O 1.110 10 residues pruned to eliminate duplicates Y: 9 12.976 1.470 0.924 0.834 1.000 1.000 O 1.215 10 residues pruned to eliminate duplicates Z: 6 8.310 1.788 0.824 0.497 0.800 0.600 O 1.428 Z: 7 4.561 1.554 0.309 0.660 0.833 0.333 CB 0.947 Z: 14 6.676 1.736 0.451 0.474 0.769 0.462 CB 0.981 14 residues pruned to eliminate duplicates Z: 23 7.897 1.613 0.562 0.263 0.909 0.409 CB 0.963 Z: 9 15.794 1.613 0.848 0.864 1.000 0.750 CA 1.374 10 residues pruned to eliminate duplicates Z: 6 6.753 1.385 0.759 0.841 0.800 0.600 O 1.155 6 residues pruned to eliminate duplicates Z: 8 10.477 1.590 0.621 0.875 1.000 0.714 CB 1.118 6 residues pruned to eliminate duplicates Z: 8 6.840 1.499 0.752 0.485 0.857 0.571 N 1.167 Z: 16 6.280 1.666 0.405 0.401 0.800 0.400 CB 0.961 7 residues pruned to eliminate duplicates Z: 7 2.925 1.543 0.607 0.295 0.667 0.333 CB 0.908 Z: 6 6.418 1.489 1.089 0.838 1.000 1.000 CB 0.689 Z: 7 3.492 1.566 0.077 0.359 0.833 0.500 O 1.181 Z: 8 8.428 1.865 0.394 0.514 0.857 0.571 CB 1.410 9 residues pruned to eliminate duplicates Z: 14 22.889 1.695 0.854 0.905 1.000 0.923 CB 1.437 7 residues pruned to eliminate duplicates Z: 11 3.475 1.382 0.152 0.268 0.900 0.600 N 0.999 Z: 10 6.229 1.582 0.810 0.306 0.778 0.556 CB 1.158 Z: 11 4.681 1.542 0.260 0.585 0.800 0.800 CB 0.878 11 residues pruned to eliminate duplicates Z: 6 3.773 1.468 0.467 0.437 0.800 0.600 CB 1.045 Z: 21 17.312 1.742 0.706 0.688 1.000 0.600 CB 1.097 19 residues pruned to eliminate duplicates Z: 19 12.523 1.742 0.601 0.564 0.778 0.667 CB 1.279 15 residues pruned to eliminate duplicates Z: 22 12.198 1.761 0.801 0.346 0.762 0.667 CB 1.303 22 residues pruned to eliminate duplicates Z: 8 7.358 1.605 0.545 0.747 0.857 0.429 CB 1.049 Z: 11 9.183 1.734 0.438 0.404 0.900 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 6 8.078 1.332 0.855 0.875 1.000 0.800 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 3.863 1.507 -0.176 0.621 1.000 0.400 CB 1.241 Z: 10 5.592 1.770 0.144 0.414 1.000 0.667 CB 1.007 Z: 9 6.409 1.690 0.623 0.774 0.625 0.250 CB 1.038 Z: 6 3.285 1.445 0.594 0.388 1.000 0.400 CB 0.718 Z: 13 20.859 1.659 0.869 0.838 1.000 0.583 O 1.452 13 residues pruned to eliminate duplicates Z: 7 2.526 1.581 0.479 0.249 0.667 0.333 CB 0.884 Z: 6 3.394 1.495 0.528 0.548 0.600 0.400 O 1.057 4 residues pruned to eliminate duplicates Z: 8 4.551 1.387 0.226 0.708 0.857 0.286 CB 0.977 Z: 7 2.475 1.364 -0.073 0.525 0.833 0.500 CB 0.936 Z: 10 4.343 1.467 0.530 0.272 0.778 0.333 CB 1.074 Z: 6 3.878 1.389 0.411 0.589 1.000 1.000 CB 0.813 Z: 12 7.118 1.467 0.716 0.670 0.909 0.273 CB 0.802 Z: 16 11.365 1.796 0.530 0.452 0.933 0.533 CB 1.202 15 residues pruned to eliminate duplicates Z: 9 8.048 1.711 0.819 0.813 1.000 0.625 CB 0.696 Z: 10 6.941 1.648 0.733 0.878 0.889 0.667 CB 0.661 9 residues pruned to eliminate duplicates Z: 10 4.668 1.544 0.422 0.426 0.778 0.444 CB 0.984 Z: 14 5.187 1.590 0.150 0.424 0.923 0.308 CB 0.922 Z: 16 6.541 1.574 0.394 0.366 0.867 0.400 CB 1.025 Z: 8 6.895 1.557 0.393 0.879 1.000 0.857 CB 0.871 Z: 6 5.150 1.363 0.583 0.671 1.000 0.400 CB 0.911 Z: 9 3.806 1.330 0.726 0.340 0.750 0.375 N 0.930 Z: 11 12.291 1.552 0.590 0.846 1.000 0.700 O 1.171 9 residues pruned to eliminate duplicates Z: 8 7.863 1.455 0.787 0.831 1.000 0.857 CB 0.859 8 residues pruned to eliminate duplicates Z: 6 4.509 1.663 0.416 0.826 0.800 0.800 CB 0.807 6 residues pruned to eliminate duplicates Z: 7 5.301 1.578 0.310 0.565 0.833 0.500 CB 1.180 Z: 11 7.769 1.464 0.523 0.533 0.900 0.700 CB 1.184 Z: 24 12.115 1.783 0.716 0.333 0.696 0.478 N 1.425 21 residues pruned to eliminate duplicates Z: 8 4.265 1.542 0.155 0.529 0.857 0.571 O 1.026 Z: 9 14.999 1.653 0.755 0.882 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 3.286 1.593 0.459 0.296 0.600 0.600 N 1.324 Z: 9 14.473 1.706 0.993 0.867 0.875 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 9 6.383 1.564 0.389 0.886 1.000 0.625 CB 0.750 5 residues pruned to eliminate duplicates Z: 8 4.835 1.723 0.501 0.460 0.571 0.286 N 1.289 4 residues pruned to eliminate duplicates Z: 12 3.777 1.669 0.726 0.211 0.636 0.273 CB 0.874 12 residues pruned to eliminate duplicates Z: 14 8.579 1.639 0.472 0.454 0.846 0.385 CB 1.221 9 residues pruned to eliminate duplicates Z: 10 10.324 1.679 0.680 0.860 0.889 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 11 5.790 1.593 0.072 0.856 1.000 0.600 CB 0.791 Z: 9 6.601 1.464 0.457 0.792 0.875 0.875 CB 0.968 6 residues pruned to eliminate duplicates Z: 8 16.230 1.804 0.693 0.905 1.000 1.000 CB 1.429 8 residues pruned to eliminate duplicates Z: 22 20.288 1.599 0.852 0.856 0.857 0.524 N 1.286 22 residues pruned to eliminate duplicates Z: 13 12.079 1.463 0.722 0.784 1.000 0.583 N 1.078 6 residues pruned to eliminate duplicates Z: 20 26.241 1.683 0.954 0.892 1.000 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 8 5.074 1.537 0.568 0.381 0.857 0.429 CB 1.054 Z: 7 9.767 1.438 0.910 0.862 1.000 0.500 CB 1.066 Z: 11 4.815 1.564 0.878 0.293 0.600 0.500 N 1.090 Z: 6 3.138 1.363 0.172 0.452 0.800 0.600 CB 1.154 Z: 6 6.050 1.540 0.396 0.793 1.000 0.600 CB 0.973 Z: 18 13.891 1.709 0.772 0.537 0.882 0.529 CB 1.217 18 residues pruned to eliminate duplicates Z: 12 19.498 1.674 0.828 0.871 1.000 1.000 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 14.671 1.655 0.615 0.933 1.000 1.000 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 5.396 1.625 0.406 0.786 0.833 0.500 CB 0.900 6 residues pruned to eliminate duplicates Z: 6 5.468 1.597 0.201 0.679 1.000 1.000 CB 1.081 Z: 8 8.882 1.502 0.855 0.780 0.857 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 6 2.109 1.571 0.339 0.100 0.600 0.400 CB 1.245 Z: 6 3.836 1.297 0.735 0.575 1.000 0.600 CB 0.710 Z: 11 4.566 1.414 0.122 0.394 1.000 0.300 CB 1.017 Z: 9 5.533 1.527 0.743 0.774 0.875 0.625 CB 0.659 9 residues pruned to eliminate duplicates Z: 7 3.533 1.388 0.697 0.399 0.667 0.667 N 1.021 Z: 7 6.084 1.548 0.421 0.659 1.000 0.333 CB 0.974 Z: 6 7.532 1.773 0.831 0.457 1.000 0.400 CB 1.085 Z: 8 5.430 1.566 0.797 0.407 0.857 0.429 N 0.938 Z: 7 4.119 1.508 1.559 0.548 0.833 0.833 CB 0.499 7 residues pruned to eliminate duplicates Z: 10 2.514 1.391 0.309 0.261 0.667 0.222 CB 0.907 Z: 7 3.583 1.622 0.221 0.242 1.000 0.667 CB 0.996 Z: 12 5.190 1.500 0.334 0.436 0.818 0.636 CB 1.021 12 residues pruned to eliminate duplicates Z: 18 6.952 1.578 0.433 0.400 0.824 0.353 CB 1.006 14 residues pruned to eliminate duplicates Z: 6 6.980 1.580 0.257 0.770 1.000 1.000 CB 1.238 5 residues pruned to eliminate duplicates Z: 6 4.473 1.662 0.498 0.492 0.600 0.600 CA 1.350 Z: 6 3.094 1.542 0.495 0.390 0.600 0.200 CB 1.124 Z: 6 6.561 1.705 0.760 0.431 0.800 0.400 CB 1.312 Z: 6 2.979 1.587 0.561 0.432 0.600 0.400 CB 0.962 Z: 6 3.446 1.449 0.679 0.262 0.800 0.600 CB 1.039 8 residues pruned to eliminate duplicates 7 1.808 1.329 0.075 0.401 0.833 0.500 CB 0.688 ? Z: 12 4.880 1.472 0.690 0.245 0.727 0.455 N 1.091 12 residues pruned to eliminate duplicates Z: 7 4.986 1.519 0.613 0.296 0.833 0.667 N 1.251 6 1.907 1.152 0.261 0.299 0.800 0.400 C 0.918 ? Z: 8 4.583 1.588 0.171 0.492 0.857 0.714 CB 1.095 9 residues pruned to eliminate duplicates Z: 6 7.248 1.518 1.149 0.496 0.800 0.600 O 1.247 Z: 6 3.547 1.371 0.287 0.800 0.800 0.800 O 0.865 Z: 12 5.578 1.534 0.295 0.355 0.818 0.545 CB 1.210 Z: 8 4.518 1.625 0.126 0.593 0.857 0.571 CB 0.996 Z: 6 6.356 1.649 0.552 0.677 0.800 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 18 4.482 1.555 0.093 0.283 0.824 0.412 CB 0.992 Z: 10 3.637 1.387 0.429 0.335 0.778 0.444 CB 0.942 Z: 7 6.325 1.659 0.438 0.397 0.833 0.667 CA 1.449 Z: 14 10.724 1.797 0.545 0.581 0.923 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 15 5.649 1.676 0.299 0.347 0.786 0.500 CB 1.041 15 residues pruned to eliminate duplicates Z: 7 6.969 1.776 0.316 0.511 1.000 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 9 3.923 1.293 0.900 0.307 0.750 0.250 N 0.933 Z: 7 3.174 1.307 0.318 0.553 0.833 0.500 CB 0.858 Z: 13 8.269 1.732 0.345 0.467 0.833 0.500 CB 1.272 14 residues pruned to eliminate duplicates Z: 9 5.976 1.607 0.382 0.527 1.000 0.625 CB 0.926 Z: 10 4.827 1.474 0.497 0.319 0.778 0.556 CB 1.144 Z: 9 2.114 1.413 0.478 0.187 0.625 0.500 CB 0.834 Z: 10 6.376 1.444 0.415 0.544 1.000 0.556 CB 0.997 9 residues pruned to eliminate duplicates Z: 13 5.621 1.572 0.586 0.277 0.833 0.500 CB 1.005 13 residues pruned to eliminate duplicates Z: 8 2.966 1.714 0.003 0.306 1.000 0.714 CB 0.810 7 residues pruned to eliminate duplicates Z: 7 4.360 1.572 0.746 0.249 0.667 0.333 CB 1.298 Z: 8 5.027 1.672 -0.054 0.454 1.000 0.714 CB 1.259 Z: 6 2.273 1.522 0.266 0.300 0.600 0.600 CB 1.099 Z: 7 2.388 1.517 0.058 0.562 0.833 0.500 CB 0.687 7 residues pruned to eliminate duplicates Z: 8 4.333 1.367 0.553 0.868 0.857 0.857 CB 0.658 Z: 7 8.230 1.326 1.110 0.718 1.000 0.667 CB 0.986 6 residues pruned to eliminate duplicates Z: 9 2.385 1.545 0.108 0.342 0.625 0.375 CB 0.936 Z: 12 12.717 1.489 0.962 0.711 0.909 0.545 N 1.192 9 residues pruned to eliminate duplicates Z: 7 3.981 1.564 0.757 0.366 0.833 0.333 CB 0.820 Z: 6 2.969 1.412 0.039 0.505 0.800 0.600 N 1.126 Z: 8 8.211 1.491 0.425 0.803 1.000 0.429 O 1.122 Z: 11 14.942 1.581 0.794 0.856 1.000 0.800 O 1.228 23 residues pruned to eliminate duplicates Z: 6 2.842 1.469 0.339 0.414 0.800 0.600 CB 0.884 Z: 11 6.772 1.431 0.456 0.844 0.800 0.300 CB 0.956 15 residues pruned to eliminate duplicates Z: 6 5.356 1.621 0.767 0.542 0.800 0.600 CB 1.003 Z: 9 4.150 1.272 0.299 0.477 0.875 0.375 N 1.039 Z: 9 3.690 1.442 0.127 0.478 1.000 0.500 CB 0.821 6 residues pruned to eliminate duplicates Z: 10 5.792 1.569 0.219 0.569 1.000 0.889 CB 0.945 11 residues pruned to eliminate duplicates Z: 8 2.238 1.193 0.428 0.294 0.857 0.429 CB 0.730 Z: 9 4.166 1.533 0.221 0.415 0.750 0.500 CB 1.147 Z: 8 5.998 1.561 0.167 0.714 1.000 0.857 CB 1.025 Z: 10 12.136 1.541 0.940 0.833 1.000 0.778 CB 1.016 10 residues pruned to eliminate duplicates Z: 6 3.986 1.605 0.470 0.253 0.800 0.400 N 1.255 Z: 7 6.909 1.849 0.483 0.470 1.000 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 11 13.305 1.529 0.811 0.888 1.000 0.500 N 1.094 11 residues pruned to eliminate duplicates Z: 12 5.365 1.331 0.632 0.786 1.000 0.545 CB 0.579 8 residues pruned to eliminate duplicates Z: 8 5.366 1.689 0.472 0.273 0.857 0.571 CB 1.231 Z: 10 10.224 1.518 0.599 0.911 1.000 0.889 CB 0.996 Z: 9 4.870 1.585 0.661 0.376 0.625 0.375 CB 1.193 9 residues pruned to eliminate duplicates 6 0.994 0.964 0.038 0.469 0.800 0.800 O 0.573 ? Z: 6 3.220 1.589 0.413 0.300 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 4.216 1.622 0.186 0.561 0.857 0.571 CB 0.911 Z: 8 7.162 1.612 0.419 0.608 1.000 0.571 CB 1.068 8 residues pruned to eliminate duplicates 7 1.570 1.274 0.102 0.270 0.833 0.167 CB 0.711 ? 9 1.912 1.557 0.218 0.299 0.500 0.250 CB 0.892 ? Z: 13 3.600 1.462 0.216 0.366 0.667 0.417 CB 1.013 Z: 12 4.398 1.609 0.297 0.299 0.909 0.273 CB 0.874 15 residues pruned to eliminate duplicates Z: 7 3.708 1.456 0.190 0.623 0.667 0.500 O 1.167 6 residues pruned to eliminate duplicates Z: 15 2.924 1.497 0.124 0.214 0.786 0.429 CB 0.828 Z: 7 5.529 1.359 0.345 0.587 1.000 0.667 N 1.136 4 residues pruned to eliminate duplicates Z: 7 4.289 1.579 0.619 0.745 1.000 0.833 CB 0.550 Z: 8 9.415 1.504 0.617 0.853 1.000 1.000 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 5.142 1.603 0.483 0.789 0.800 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 8 2.680 1.375 0.515 0.249 0.857 0.286 N 0.757 Z: 9 3.452 1.541 0.815 0.270 0.875 0.625 CB 0.648 Z: 19 7.123 1.617 0.702 0.241 0.611 0.222 N 1.347 16 residues pruned to eliminate duplicates Z: 7 2.037 1.340 0.483 0.360 0.833 0.667 CB 0.584 7 residues pruned to eliminate duplicates Z: 6 2.312 1.236 0.281 0.763 1.000 0.800 CB 0.517 Z: 8 6.106 1.506 0.238 0.809 1.000 0.857 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 3.357 1.464 0.246 0.610 0.714 0.286 CB 0.877 6 0.598 1.091 -0.002 0.255 0.600 0.400 O 0.542 ? 6 1.673 1.232 0.057 0.482 0.600 0.600 O 0.975 ? Z: 10 4.351 1.354 0.129 0.872 1.000 0.889 CB 0.691 9 residues pruned to eliminate duplicates Z: 7 4.056 1.823 0.190 0.223 0.833 0.667 CB 1.267 7 residues pruned to eliminate duplicates Z: 28 7.390 1.591 0.533 0.287 0.704 0.333 CB 1.053 21 residues pruned to eliminate duplicates Z: 7 2.571 1.489 0.734 0.324 0.667 0.500 N 0.740 Z: 12 10.561 1.606 0.895 0.578 0.818 0.545 CB 1.186 11 residues pruned to eliminate duplicates Z: 8 2.352 1.467 0.213 0.328 0.714 0.286 CB 0.844 Z: 6 2.484 1.283 0.665 0.746 0.800 0.600 CB 0.522 Z: 9 8.803 1.769 0.557 0.766 1.000 0.750 CB 0.892 9 residues pruned to eliminate duplicates Z: 16 4.578 1.419 0.579 0.275 0.667 0.400 CB 1.021 6 residues pruned to eliminate duplicates Z: 10 5.731 1.665 0.357 0.449 1.000 0.667 CB 0.891 17 residues pruned to eliminate duplicates Z: 8 4.215 1.628 0.152 0.780 1.000 0.714 CB 0.664 Z: 12 7.251 1.618 0.411 0.790 0.727 0.545 CB 1.021 12 residues pruned to eliminate duplicates Z: 6 2.876 1.361 0.208 0.493 1.000 0.400 CB 0.788 Z: 7 3.343 1.485 0.702 0.511 0.667 0.667 CB 0.802 7 residues pruned to eliminate duplicates Z: 7 3.457 1.481 0.440 0.371 0.833 0.500 CB 0.911 Z: 12 14.470 1.642 1.046 0.820 0.909 0.636 CB 1.082 13 residues pruned to eliminate duplicates Z: 6 3.597 1.450 0.401 0.401 0.800 0.400 CB 1.099 Z: 6 5.199 1.359 0.630 0.738 1.000 0.800 CB 0.848 Z: 9 3.528 1.312 0.247 0.280 0.875 0.250 CB 1.117 Z: 9 8.177 1.440 0.438 0.894 1.000 0.875 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 2.491 1.427 0.446 0.552 0.857 0.857 CB 0.506 Z: 6 2.839 1.483 0.522 0.672 0.800 0.800 CB 0.600 6 1.177 1.382 -0.272 0.289 0.800 0.400 CB 0.828 ? Z: 8 2.462 1.391 -0.035 0.329 0.857 0.571 CB 0.976 Z: 9 6.334 1.447 0.767 0.297 0.875 0.625 O 1.257 Z: 17 17.903 1.666 0.664 0.788 0.875 0.562 O 1.433 17 residues pruned to eliminate duplicates Z: 6 2.567 1.496 0.462 0.202 1.000 0.600 N 0.748 Z: 8 3.816 1.255 0.636 0.383 0.714 0.429 O 1.113 Z: 10 2.179 1.469 0.441 0.148 0.556 0.111 CB 0.954 Z: 7 4.422 1.431 0.420 0.561 0.833 0.667 N 1.005 7 residues pruned to eliminate duplicates Z: 11 4.311 1.344 0.415 0.445 0.900 0.600 CB 0.842 Z: 16 15.860 1.674 0.753 0.534 1.000 0.533 N 1.349 16 residues pruned to eliminate duplicates Z: 6 5.453 1.501 0.640 0.549 0.800 0.400 O 1.180 6 1.714 1.348 0.349 0.100 0.600 0.400 C 1.171 ? Z: 11 2.920 1.672 -0.052 0.227 0.700 0.400 CB 1.145 Z: 6 2.396 1.425 0.607 0.293 0.800 0.400 CB 0.737 Z: 6 6.295 1.757 0.244 0.497 1.000 0.800 CB 1.292 Z: 7 3.944 1.575 0.230 0.568 0.833 0.333 N 0.933 Z: 10 4.846 1.587 0.335 0.421 0.778 0.556 CB 1.064 7 residues pruned to eliminate duplicates Z: 11 4.281 1.368 0.234 0.832 0.900 0.800 CB 0.669 Z: 9 2.656 1.447 0.415 0.240 0.625 0.500 CB 0.992 9 residues pruned to eliminate duplicates Z: 10 5.028 1.441 0.204 0.421 1.000 0.667 CB 1.049 Z: 7 2.955 1.637 0.328 0.260 0.833 0.667 CB 0.877 Z: 12 4.221 1.455 0.269 0.334 0.727 0.545 CB 1.137 Z: 8 9.318 1.615 0.910 0.816 0.857 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 12 5.501 1.528 0.452 0.429 0.727 0.273 O 1.107 Z: 7 2.772 1.600 0.079 0.562 0.833 0.500 CB 0.741 Z: 14 7.317 1.528 0.731 0.336 0.769 0.462 CB 1.194 Z: 8 9.074 1.718 0.948 0.897 0.857 0.714 CB 0.856 8 residues pruned to eliminate duplicates Z: 15 11.391 1.554 0.808 0.607 0.929 0.714 CB 1.054 9 residues pruned to eliminate duplicates 7 1.571 1.300 0.109 0.241 0.667 0.500 CB 0.900 ? Z: 7 2.963 1.268 0.080 0.457 1.000 0.500 O 0.923 Z: 6 4.357 1.512 0.684 0.293 0.800 0.400 C 1.205 7 residues pruned to eliminate duplicates Z: 9 5.037 1.341 0.462 0.333 1.000 0.750 CB 1.090 7 residues pruned to eliminate duplicates Z: 10 6.315 1.464 0.510 0.857 0.889 0.556 CB 0.790 11 residues pruned to eliminate duplicates Z: 7 5.966 1.563 0.533 0.702 1.000 0.833 CB 0.846 6 residues pruned to eliminate duplicates 506 residues left after pruning, divided into chains as follows: A: 21 B: 27 C: 16 D: 6 E: 22 F: 7 G: 11 H: 26 I: 7 J: 20 K: 11 L: 11 M: 6 N: 12 O: 10 P: 11 Q: 10 R: 24 S: 9 T: 28 U: 10 V: 19 W: 16 X: 35 Y: 6 Z: 12 Z: 11 Z: 13 Z: 11 Z: 6 Z: 13 Z: 12 Z: 10 Z: 10 Z: 27 CC for partial structure against native data = 24.14 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.730, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.728, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.728, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.725, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3066 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 751 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 11.139 2.071 0.354 0.367 0.882 0.529 CB 1.260 B: 11 29.715 1.981 1.151 0.886 1.000 1.000 N 1.591 C: 15 6.965 2.042 0.084 0.248 0.929 0.429 CB 1.211 15 residues pruned to eliminate duplicates D: 19 29.248 2.019 0.862 0.867 1.000 0.667 CB 1.341 E: 9 7.540 1.568 0.667 0.565 0.875 0.375 CA 1.094 F: 14 21.480 2.024 0.710 0.841 0.923 0.462 CB 1.391 G: 21 32.659 1.982 0.643 0.908 1.000 0.850 CB 1.593 H: 14 22.318 2.025 0.593 0.833 1.000 0.538 CB 1.440 14 residues pruned to eliminate duplicates I: 21 29.083 1.934 0.843 0.923 1.000 0.700 CB 1.282 21 residues pruned to eliminate duplicates J: 13 23.242 1.992 0.479 0.840 1.000 1.000 CB 1.700 13 residues pruned to eliminate duplicates K: 22 33.283 1.926 0.843 0.893 1.000 0.619 N 1.469 21 residues pruned to eliminate duplicates L: 22 10.679 1.813 0.535 0.476 0.810 0.524 CB 1.060 9 residues pruned to eliminate duplicates M: 11 23.581 1.986 0.878 0.793 1.000 0.700 CA 1.546 11 residues pruned to eliminate duplicates N: 14 15.949 1.631 0.716 0.873 1.000 0.846 CB 1.152 O: 18 24.091 2.076 0.500 0.875 1.000 0.765 CB 1.364 18 residues pruned to eliminate duplicates P: 12 21.599 2.118 0.623 0.793 0.909 0.455 CB 1.612 13 residues pruned to eliminate duplicates Q: 7 7.544 1.911 0.231 0.543 0.833 0.833 CB 1.506 R: 32 23.476 1.896 0.779 0.462 0.903 0.516 CB 1.439 S: 22 25.612 2.089 0.859 0.462 0.905 0.524 CB 1.654 27 residues pruned to eliminate duplicates T: 11 20.744 1.941 0.705 0.817 1.000 0.500 CB 1.505 11 residues pruned to eliminate duplicates U: 29 21.997 1.949 0.749 0.484 0.857 0.643 CB 1.446 29 residues pruned to eliminate duplicates V: 12 21.144 2.150 0.336 0.822 1.000 0.727 CB 1.679 12 residues pruned to eliminate duplicates W: 13 4.039 1.742 0.453 0.249 0.667 0.500 CB 0.923 X: 20 30.004 1.966 0.833 0.889 1.000 0.895 CB 1.376 19 residues pruned to eliminate duplicates Y: 27 13.311 1.859 0.753 0.367 0.808 0.538 CB 1.143 Z: 7 10.467 2.084 0.384 0.534 1.000 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 6 12.794 1.668 1.234 0.698 1.000 0.600 O 1.282 Z: 10 6.971 1.701 0.362 0.703 0.889 0.444 CB 0.938 9 residues pruned to eliminate duplicates Z: 20 25.800 1.810 0.973 0.816 0.895 0.684 CB 1.407 20 residues pruned to eliminate duplicates Z: 9 13.803 1.870 0.780 0.889 1.000 1.000 CB 1.056 Z: 17 15.621 1.904 0.694 0.542 0.812 0.562 CB 1.430 15 residues pruned to eliminate duplicates Z: 24 18.243 1.966 0.694 0.461 0.870 0.522 CB 1.367 41 residues pruned to eliminate duplicates Z: 7 6.969 1.841 0.011 0.659 1.000 0.833 N 1.319 6 residues pruned to eliminate duplicates Z: 17 24.089 2.021 0.868 0.586 0.875 0.688 CB 1.679 17 residues pruned to eliminate duplicates Z: 7 5.558 1.619 0.748 0.593 0.833 0.667 N 0.881 7 residues pruned to eliminate duplicates Z: 12 21.978 1.945 0.791 0.820 0.909 0.818 CB 1.584 11 residues pruned to eliminate duplicates Z: 6 3.922 1.735 0.489 0.471 0.600 0.400 CB 1.165 Z: 22 29.865 1.889 0.987 0.861 0.952 0.524 N 1.340 22 residues pruned to eliminate duplicates Z: 10 14.263 1.813 0.657 0.878 1.000 1.000 CB 1.148 9 residues pruned to eliminate duplicates Z: 22 18.423 1.844 0.483 0.843 1.000 0.810 CB 1.095 Z: 29 21.562 2.036 0.902 0.459 0.750 0.393 CB 1.463 29 residues pruned to eliminate duplicates Z: 16 19.935 1.863 0.820 0.837 0.933 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 8 5.509 1.663 0.616 0.813 0.714 0.571 CB 0.826 8 residues pruned to eliminate duplicates Z: 18 30.032 1.950 1.141 0.898 0.882 0.588 CB 1.415 18 residues pruned to eliminate duplicates Z: 11 6.449 1.631 0.852 0.265 0.800 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 17 17.421 1.895 0.925 0.899 0.812 0.562 CB 1.050 18 residues pruned to eliminate duplicates Z: 9 3.678 1.770 0.146 0.467 0.625 0.375 CB 1.061 4 residues pruned to eliminate duplicates Z: 6 8.301 1.936 0.122 0.785 1.000 0.600 CB 1.330 Z: 11 8.039 1.883 0.302 0.536 0.800 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 38 29.569 2.038 0.830 0.587 0.919 0.541 CB 1.305 49 residues pruned to eliminate duplicates Z: 19 27.859 1.919 0.842 0.888 0.944 0.500 N 1.418 19 residues pruned to eliminate duplicates Z: 6 5.475 1.550 0.511 0.777 1.000 1.000 CB 0.819 Z: 15 9.087 1.483 0.301 0.835 0.929 0.786 CB 1.016 Z: 15 7.510 1.507 0.493 0.831 0.929 0.714 CB 0.722 Z: 8 10.757 1.745 1.019 0.474 0.857 0.714 CB 1.382 Z: 7 10.604 1.910 0.225 0.890 1.000 0.833 CB 1.330 Z: 14 12.293 1.781 0.656 0.780 0.923 0.615 CB 0.979 14 residues pruned to eliminate duplicates Z: 6 10.619 2.030 0.482 0.844 1.000 1.000 CB 1.174 6 residues pruned to eliminate duplicates Z: 22 32.320 1.983 0.771 0.896 0.952 0.762 CB 1.511 22 residues pruned to eliminate duplicates Z: 9 7.503 1.533 0.368 0.551 1.000 0.625 CB 1.203 Z: 7 8.773 1.569 0.503 0.670 1.000 0.500 C 1.298 7 residues pruned to eliminate duplicates Z: 7 4.554 1.726 0.114 0.427 0.833 0.500 N 1.252 Z: 20 23.842 1.958 0.509 0.829 1.000 0.842 CB 1.393 20 residues pruned to eliminate duplicates Z: 12 19.757 1.835 0.666 0.837 1.000 0.818 CB 1.457 12 residues pruned to eliminate duplicates Z: 12 5.456 1.576 0.318 0.783 0.818 0.455 CB 0.755 12 residues pruned to eliminate duplicates Z: 6 3.994 1.738 0.651 0.438 1.000 0.600 CB 0.663 Z: 13 16.517 1.952 0.684 0.831 1.000 0.833 CB 1.090 13 residues pruned to eliminate duplicates Z: 8 3.692 1.978 0.154 0.300 0.571 0.143 CB 1.337 Z: 9 4.595 2.079 -0.021 0.280 0.750 0.250 CB 1.364 9 residues pruned to eliminate duplicates Z: 7 10.165 1.899 0.677 0.878 1.000 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 9 9.119 1.885 0.446 0.795 0.875 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 4.785 1.944 0.330 0.424 0.750 0.500 CB 0.944 Z: 6 2.699 1.783 0.397 0.703 0.600 0.600 CB 0.672 Z: 8 5.792 1.467 0.580 0.661 0.714 0.571 CB 1.138 Z: 8 8.243 1.771 0.404 0.332 1.000 0.429 CB 1.506 7 residues pruned to eliminate duplicates Z: 10 3.442 1.641 0.433 0.162 0.667 0.444 N 1.106 Z: 7 5.274 1.613 0.563 0.435 1.000 0.667 N 0.914 Z: 13 14.244 1.814 0.699 0.819 1.000 0.667 CB 1.012 13 residues pruned to eliminate duplicates Z: 21 15.870 2.147 0.822 0.328 0.750 0.550 CB 1.460 21 residues pruned to eliminate duplicates Z: 24 23.183 1.965 0.850 0.515 0.870 0.609 CB 1.506 24 residues pruned to eliminate duplicates Z: 16 9.528 1.842 0.303 0.488 0.867 0.467 CB 1.196 6 residues pruned to eliminate duplicates Z: 16 21.315 1.849 0.825 0.851 0.933 0.733 CB 1.293 16 residues pruned to eliminate duplicates Z: 8 4.906 1.560 0.512 0.729 1.000 0.571 CB 0.639 Z: 15 9.905 2.136 0.482 0.348 0.857 0.429 CB 1.151 14 residues pruned to eliminate duplicates Z: 8 2.901 1.734 0.720 0.395 0.571 0.429 CB 0.719 Z: 6 2.258 1.764 0.530 0.100 0.600 0.200 CB 1.039 Z: 9 4.430 1.663 0.384 0.645 0.625 0.500 CB 0.951 Z: 19 9.924 1.939 0.175 0.406 0.889 0.389 CB 1.275 16 residues pruned to eliminate duplicates Z: 9 3.029 1.405 0.520 0.410 0.750 0.500 CB 0.735 Z: 7 5.662 1.486 0.693 0.560 0.833 0.500 CB 1.040 Z: 30 24.383 1.949 0.777 0.658 0.931 0.586 CB 1.213 30 residues pruned to eliminate duplicates Z: 15 22.579 1.768 0.906 0.867 1.000 0.786 CB 1.310 13 residues pruned to eliminate duplicates Z: 7 9.896 2.134 0.314 0.533 1.000 1.000 CB 1.395 Z: 11 5.032 1.592 0.036 0.426 0.900 0.800 O 1.157 Z: 10 7.030 1.931 0.147 0.423 0.778 0.667 CB 1.475 10 residues pruned to eliminate duplicates Z: 11 11.316 1.849 0.617 0.835 0.800 0.700 CB 1.121 11 residues pruned to eliminate duplicates Z: 6 10.072 1.622 0.830 0.776 1.000 1.000 N 1.189 6 residues pruned to eliminate duplicates 6 0.876 1.269 0.419 0.297 0.600 0.600 CB 0.455 ? Z: 13 5.314 1.729 0.372 0.414 0.667 0.583 CB 1.062 6 residues pruned to eliminate duplicates Z: 23 9.938 1.863 0.549 0.317 0.727 0.455 CB 1.237 23 residues pruned to eliminate duplicates Z: 11 6.383 1.804 0.660 0.615 0.900 0.900 CB 0.672 Z: 22 19.735 1.853 0.557 0.875 0.952 0.571 CB 1.140 22 residues pruned to eliminate duplicates Z: 9 4.372 1.592 0.531 0.261 0.750 0.375 CB 1.112 Z: 34 10.804 1.714 0.511 0.256 0.758 0.303 CB 1.268 19 residues pruned to eliminate duplicates Z: 13 10.926 1.598 0.731 0.853 1.000 0.750 CB 0.842 7 residues pruned to eliminate duplicates Z: 24 18.571 1.987 0.682 0.518 0.826 0.478 CB 1.377 24 residues pruned to eliminate duplicates Z: 6 8.245 1.845 0.704 0.642 0.800 0.800 CB 1.283 6 residues pruned to eliminate duplicates Z: 23 14.539 1.850 0.723 0.464 0.818 0.500 CB 1.233 21 residues pruned to eliminate duplicates Z: 13 7.058 1.852 0.217 0.381 0.750 0.500 CB 1.369 Z: 8 5.583 1.895 0.882 0.842 0.714 0.714 CB 0.617 9 residues pruned to eliminate duplicates Z: 7 3.545 1.491 0.612 0.433 0.667 0.500 N 0.968 Z: 12 13.758 1.979 0.973 0.908 1.000 0.636 CB 0.755 12 residues pruned to eliminate duplicates Z: 15 6.494 1.613 0.661 0.349 0.786 0.500 CB 0.971 6 1.641 1.139 0.122 0.656 0.800 0.400 N 0.621 ? Z: 21 30.757 1.988 0.595 0.861 1.000 0.800 CB 1.593 21 residues pruned to eliminate duplicates Z: 9 8.734 1.714 0.312 0.623 0.875 0.750 CB 1.398 9 residues pruned to eliminate duplicates Z: 12 13.323 1.926 0.406 0.825 1.000 0.636 CB 1.120 12 residues pruned to eliminate duplicates Z: 12 3.138 1.717 0.412 0.135 0.636 0.273 CB 0.966 12 residues pruned to eliminate duplicates Z: 6 3.519 1.760 0.469 0.636 0.800 0.800 CB 0.670 Z: 8 8.231 1.684 0.733 0.845 1.000 0.571 CB 0.792 6 residues pruned to eliminate duplicates Z: 6 3.270 1.405 0.624 0.284 0.800 0.600 CA 1.021 Z: 6 5.162 1.662 1.066 0.475 0.600 0.600 CB 1.149 Z: 6 2.077 1.647 0.107 0.520 0.600 0.600 CB 0.833 Z: 8 6.285 1.941 0.267 0.209 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 4.937 1.403 0.307 0.602 1.000 0.600 C 1.093 Z: 7 6.903 1.663 0.571 0.450 0.833 0.833 N 1.362 7 residues pruned to eliminate duplicates Z: 18 20.073 1.995 0.378 0.925 1.000 0.882 CB 1.243 18 residues pruned to eliminate duplicates Z: 11 10.923 1.666 0.242 0.892 1.000 0.900 CB 1.199 Z: 8 3.179 1.290 0.271 0.688 1.000 0.714 CB 0.617 7 residues pruned to eliminate duplicates Z: 19 16.894 1.831 0.688 0.587 0.944 0.667 CB 1.256 20 residues pruned to eliminate duplicates Z: 7 2.083 1.506 0.304 0.233 0.500 0.333 CB 1.180 Z: 13 14.051 1.923 0.623 0.791 0.917 0.833 CB 1.098 13 residues pruned to eliminate duplicates Z: 7 2.192 1.393 0.365 0.236 0.667 0.500 N 0.960 Z: 20 22.904 1.932 0.899 0.881 0.947 0.579 CB 1.095 21 residues pruned to eliminate duplicates Z: 8 3.486 1.453 0.253 0.426 0.857 0.714 CB 0.912 Z: 18 8.163 1.807 0.277 0.445 0.824 0.294 CB 1.103 18 residues pruned to eliminate duplicates 9 1.701 1.585 0.042 0.245 0.500 0.250 CB 0.977 ? Z: 6 2.520 1.411 -0.005 0.669 1.000 0.600 CB 0.687 Z: 14 9.994 1.513 0.384 0.846 0.846 0.538 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 7.075 1.574 0.561 0.683 1.000 0.600 CA 1.089 6 1.315 1.301 0.621 0.572 0.600 0.400 CB 0.433 ? Z: 8 6.353 1.669 0.158 0.632 1.000 0.571 CB 1.098 Z: 10 5.330 1.637 0.702 0.509 0.667 0.444 CB 0.948 Z: 6 2.611 1.594 0.658 0.383 0.800 0.600 CB 0.626 Z: 9 4.223 1.635 0.210 0.422 0.750 0.250 N 1.092 9 residues pruned to eliminate duplicates Z: 16 18.524 1.938 0.724 0.617 0.933 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 7 4.707 1.594 0.760 0.418 0.667 0.500 CB 1.120 Z: 14 6.588 1.602 0.264 0.466 0.846 0.538 CB 1.103 Z: 16 21.743 2.014 0.523 0.907 1.000 1.000 CB 1.301 16 residues pruned to eliminate duplicates Z: 10 6.554 1.478 0.445 0.824 0.889 0.667 CB 0.869 Z: 20 13.193 1.757 0.649 0.551 0.789 0.474 N 1.259 20 residues pruned to eliminate duplicates Z: 13 11.223 1.658 0.597 0.845 0.917 0.750 CB 0.992 13 residues pruned to eliminate duplicates Z: 32 13.390 1.771 0.395 0.557 0.839 0.613 CB 1.099 32 residues pruned to eliminate duplicates Z: 7 4.665 1.677 0.244 0.490 0.833 0.500 N 1.107 Z: 9 10.576 1.774 0.546 0.810 1.000 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 20 11.547 1.499 0.393 0.858 1.000 0.789 CB 0.934 21 residues pruned to eliminate duplicates Z: 14 5.712 1.637 0.461 0.410 0.692 0.462 CB 1.052 14 residues pruned to eliminate duplicates Z: 10 5.572 1.638 0.125 0.524 0.889 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 25 14.839 1.901 0.657 0.435 0.875 0.542 CB 1.175 24 residues pruned to eliminate duplicates Z: 10 2.819 1.403 0.002 0.274 0.889 0.556 CB 0.972 Z: 6 5.837 1.487 0.545 0.633 1.000 0.600 N 1.004 7 residues pruned to eliminate duplicates Z: 8 3.682 1.475 0.112 0.554 0.714 0.429 CB 1.127 Z: 9 4.360 1.525 0.530 0.312 0.875 0.375 CB 0.930 Z: 15 17.246 1.480 1.035 0.828 1.000 0.571 CB 1.152 22 residues pruned to eliminate duplicates Z: 6 2.891 1.311 0.851 0.467 0.800 0.600 N 0.689 Z: 19 6.523 1.821 0.295 0.335 0.889 0.333 CB 0.879 19 residues pruned to eliminate duplicates Z: 29 25.543 1.987 0.761 0.600 0.893 0.750 CB 1.406 29 residues pruned to eliminate duplicates Z: 6 6.637 1.245 0.741 0.758 1.000 0.600 CB 1.089 Z: 10 4.748 1.668 0.203 0.859 1.000 0.778 CB 0.581 Z: 9 4.645 1.531 0.249 0.388 0.875 0.375 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 4.067 1.892 0.713 0.844 1.000 1.000 CB 0.381 Z: 17 15.034 2.037 0.145 0.875 0.938 0.812 CB 1.250 17 residues pruned to eliminate duplicates Z: 8 2.477 1.670 0.064 0.291 0.571 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 7 9.302 1.986 0.247 0.884 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 7.452 1.618 0.499 0.816 0.833 0.833 CB 1.143 6 residues pruned to eliminate duplicates Z: 6 2.798 1.757 0.619 0.552 0.800 0.800 CB 0.522 Z: 7 3.051 1.538 0.454 0.249 0.667 0.333 CB 1.116 Z: 12 9.628 1.640 0.413 0.844 0.909 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 20 20.829 1.897 0.955 0.885 1.000 0.632 CB 0.931 20 residues pruned to eliminate duplicates Z: 7 6.739 1.546 0.584 0.881 1.000 0.833 CB 0.813 Z: 11 14.194 1.830 0.698 0.858 1.000 0.600 CB 1.064 11 residues pruned to eliminate duplicates Z: 14 5.759 1.963 0.287 0.440 0.615 0.308 CB 1.093 14 residues pruned to eliminate duplicates Z: 6 3.962 1.641 0.935 0.279 0.600 0.200 CB 1.193 Z: 6 5.398 1.832 0.328 0.667 1.000 1.000 CB 0.851 Z: 6 4.754 1.263 0.602 0.613 1.000 0.400 CB 0.944 Z: 11 2.327 1.560 0.485 0.413 0.800 0.500 CB 0.435 Z: 10 6.289 1.711 0.483 0.374 0.889 0.556 CB 1.064 10 residues pruned to eliminate duplicates 6 1.950 1.140 0.145 0.327 1.000 0.800 N 0.808 ? Z: 16 19.075 1.820 0.549 0.897 1.000 0.867 CB 1.250 15 residues pruned to eliminate duplicates Z: 8 6.562 1.764 0.643 0.704 0.714 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 8 4.906 1.452 0.559 0.486 0.857 0.286 CA 0.969 Z: 10 5.604 1.689 0.286 0.349 0.778 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 16 7.789 1.850 0.420 0.355 0.800 0.600 CB 1.119 23 residues pruned to eliminate duplicates Z: 20 17.508 1.900 0.837 0.887 0.895 0.579 CB 0.927 20 residues pruned to eliminate duplicates Z: 9 4.020 1.509 0.477 0.312 0.625 0.375 CB 1.257 Z: 8 3.133 1.487 0.189 0.321 0.714 0.429 CA 1.142 Z: 6 2.167 1.324 -0.041 0.495 1.000 0.400 C 0.767 Z: 8 4.061 1.610 0.568 0.705 0.857 0.571 CB 0.589 8 residues pruned to eliminate duplicates Z: 6 3.398 1.465 0.334 0.433 0.800 0.400 N 1.042 Z: 8 5.506 1.435 0.388 0.746 0.857 0.429 O 0.978 Z: 6 7.416 1.947 0.991 0.660 0.600 0.600 CB 1.230 6 residues pruned to eliminate duplicates Z: 9 8.767 1.717 0.225 0.880 1.000 0.875 CB 1.067 8 residues pruned to eliminate duplicates Z: 27 8.276 1.809 0.319 0.355 0.731 0.231 CB 1.088 27 residues pruned to eliminate duplicates Z: 14 5.445 1.477 0.142 0.633 0.846 0.615 CB 0.934 11 residues pruned to eliminate duplicates Z: 11 4.429 1.503 0.445 0.312 0.700 0.400 CB 1.134 Z: 10 5.650 1.707 0.241 0.561 0.889 0.556 CB 0.942 10 residues pruned to eliminate duplicates Z: 6 4.111 1.565 0.374 0.557 0.800 0.600 N 1.012 Z: 6 7.180 1.456 0.494 0.773 1.000 0.600 O 1.160 Z: 6 3.095 1.417 0.357 0.296 0.800 0.800 CB 1.131 Z: 8 6.984 1.397 0.881 0.581 0.857 0.571 CB 1.084 7 residues pruned to eliminate duplicates Z: 14 10.030 1.479 0.592 0.822 0.846 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 7 2.851 1.574 0.091 0.280 0.667 0.500 O 1.303 Z: 6 3.626 1.140 0.482 0.731 1.000 0.800 N 0.780 Z: 7 3.359 1.316 0.023 0.705 0.833 0.833 CB 1.014 Z: 6 7.508 1.468 0.388 0.793 1.000 1.000 N 1.274 5 residues pruned to eliminate duplicates Z: 10 10.246 1.763 0.581 0.643 0.889 0.444 CB 1.206 10 residues pruned to eliminate duplicates Z: 8 4.440 1.946 0.304 0.115 0.714 0.143 CB 1.506 8 residues pruned to eliminate duplicates Z: 6 5.197 1.643 -0.011 0.607 1.000 0.400 N 1.291 8 residues pruned to eliminate duplicates Z: 9 5.063 1.306 0.494 0.837 1.000 0.750 CB 0.686 Z: 7 4.951 1.664 0.237 0.416 0.833 0.667 CB 1.287 6 residues pruned to eliminate duplicates Z: 6 2.404 1.477 0.203 0.415 0.600 0.400 N 1.102 Z: 7 4.391 1.435 1.220 0.661 0.833 0.333 CB 0.582 Z: 7 4.118 1.425 0.589 0.351 0.833 0.500 CB 1.046 Z: 28 14.204 1.758 0.701 0.489 0.815 0.556 CB 1.135 40 residues pruned to eliminate duplicates Z: 13 19.102 1.839 1.035 0.917 1.000 0.667 CB 1.040 13 residues pruned to eliminate duplicates Z: 7 2.490 1.689 0.043 0.298 0.667 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 12 4.116 1.501 0.555 0.718 0.727 0.545 CB 0.600 Z: 13 5.595 1.708 0.049 0.419 0.917 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 13.194 1.760 0.905 0.714 1.000 0.875 N 1.146 Z: 8 3.603 1.475 0.423 0.259 0.857 0.286 CB 0.996 7 1.615 0.971 0.596 0.287 0.667 0.667 C 0.810 ? Z: 12 7.585 1.576 0.253 0.763 0.909 0.545 CB 1.009 12 residues pruned to eliminate duplicates Z: 7 2.565 1.487 0.065 0.454 0.667 0.500 N 1.039 9 1.645 1.473 0.067 0.258 0.750 0.500 CB 0.651 ? Z: 16 11.488 2.065 0.450 0.350 0.800 0.467 CB 1.457 16 residues pruned to eliminate duplicates Z: 7 4.735 1.551 0.694 0.448 0.833 0.333 CB 0.932 Z: 7 10.357 1.616 1.153 0.677 0.833 0.500 CB 1.239 7 residues pruned to eliminate duplicates 9 1.509 1.426 0.206 0.531 0.750 0.625 CB 0.401 ? Z: 11 9.666 1.670 0.653 0.778 1.000 0.700 CB 0.866 21 residues pruned to eliminate duplicates Z: 7 3.551 1.497 0.342 0.309 0.833 0.667 N 1.070 Z: 9 9.378 2.054 0.760 0.374 0.625 0.375 CA 1.679 9 residues pruned to eliminate duplicates 6 1.289 1.218 0.658 0.288 0.800 0.600 N 0.453 ? Z: 9 11.914 1.806 0.591 0.574 1.000 0.625 N 1.365 9 residues pruned to eliminate duplicates Z: 6 11.175 1.882 0.600 0.886 1.000 0.800 CB 1.197 6 residues pruned to eliminate duplicates Z: 22 12.721 1.717 0.657 0.531 0.810 0.619 CB 1.169 22 residues pruned to eliminate duplicates Z: 7 5.893 1.660 0.264 0.616 0.833 0.667 N 1.233 6 residues pruned to eliminate duplicates 10 1.769 1.449 0.271 0.232 0.667 0.222 CB 0.656 ? Z: 7 4.863 1.671 0.181 0.661 1.000 0.667 CB 0.867 Z: 6 2.737 1.420 0.127 0.509 1.000 0.800 O 0.758 Z: 12 4.840 1.614 0.368 0.578 1.000 0.818 CB 0.613 12 residues pruned to eliminate duplicates Z: 7 3.876 1.867 0.284 0.352 0.833 0.500 CB 0.930 Z: 11 4.911 1.854 0.524 0.317 0.700 0.500 CB 0.961 13 residues pruned to eliminate duplicates Z: 9 2.452 1.306 0.476 0.469 0.625 0.375 CB 0.743 Z: 12 11.507 1.812 0.817 0.472 0.818 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 7 3.768 1.372 0.284 0.392 0.833 0.833 N 1.174 Z: 6 3.526 1.550 0.892 0.465 0.600 0.600 CB 0.929 6 1.534 1.112 0.493 0.473 1.000 0.800 CB 0.424 ? Z: 6 5.189 1.454 0.654 0.475 1.000 0.600 CB 0.990 6 1.923 1.176 0.307 0.496 0.800 0.600 CB 0.703 ? 6 1.616 1.238 0.412 0.382 0.600 0.600 N 0.782 ? Z: 8 2.973 1.647 0.758 0.272 0.714 0.571 CB 0.704 Z: 6 2.416 1.436 0.136 0.307 0.800 0.600 O 1.026 Z: 9 8.374 1.680 0.455 0.682 1.000 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 33 19.398 1.831 0.617 0.493 0.844 0.531 CB 1.382 33 residues pruned to eliminate duplicates Z: 12 6.882 1.371 0.724 0.378 0.818 0.273 CB 1.222 Z: 6 4.209 1.690 -0.138 0.780 1.000 0.800 CB 1.009 6 residues pruned to eliminate duplicates 6 1.155 1.277 0.260 0.440 0.800 0.400 N 0.427 ? Z: 11 5.464 1.576 0.360 0.396 0.900 0.300 CB 0.999 14 residues pruned to eliminate duplicates Z: 7 3.998 1.334 0.710 0.380 0.833 0.333 N 0.976 Z: 9 3.793 1.568 0.735 0.180 0.625 0.375 N 1.161 6 1.818 1.418 0.591 0.186 0.600 0.200 CB 0.876 ? 6 0.473 1.698 0.602 0.788 0.800 0.800 CB 0.075 ? Z: 9 6.043 1.779 0.384 0.383 0.750 0.625 CB 1.311 5 residues pruned to eliminate duplicates Z: 6 4.344 1.793 0.427 0.488 0.600 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 3.247 1.360 0.542 0.491 0.800 0.400 N 0.873 Z: 8 5.440 1.733 0.661 0.214 0.714 0.429 CB 1.400 Z: 8 9.652 1.418 0.639 0.858 1.000 0.714 N 1.156 7 residues pruned to eliminate duplicates Z: 6 2.778 1.492 0.007 0.624 0.800 0.600 N 0.920 6 1.243 1.460 -0.048 0.357 0.600 0.600 CB 0.777 ? Z: 13 2.874 1.546 0.491 0.368 0.500 0.417 CB 0.829 Z: 14 9.307 1.666 0.735 0.417 0.846 0.538 CB 1.151 17 residues pruned to eliminate duplicates Z: 6 3.689 1.605 0.918 0.476 0.800 0.600 CB 0.686 Z: 10 7.504 1.416 0.712 0.835 1.000 0.667 CB 0.773 9 residues pruned to eliminate duplicates Z: 14 27.755 1.919 1.119 0.935 1.000 0.615 CB 1.319 45 residues pruned to eliminate duplicates Z: 6 5.092 1.569 0.998 0.577 0.800 0.400 CB 0.843 Z: 7 5.466 1.387 0.388 0.866 1.000 0.833 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 2.371 1.276 0.300 0.274 0.667 0.500 CB 1.131 Z: 10 5.905 1.659 0.409 0.528 0.667 0.444 CB 1.228 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.081 1.850 1.136 0.757 0.833 0.333 CB 0.797 7 residues pruned to eliminate duplicates Z: 15 23.805 1.875 1.030 0.840 0.929 0.714 CB 1.343 15 residues pruned to eliminate duplicates Z: 16 12.604 2.084 0.537 0.553 0.867 0.533 CB 1.114 16 residues pruned to eliminate duplicates Z: 23 17.393 1.883 0.598 0.585 0.864 0.545 CB 1.316 23 residues pruned to eliminate duplicates Z: 15 15.413 2.147 0.418 0.552 0.929 0.500 CB 1.385 15 residues pruned to eliminate duplicates Z: 24 30.366 2.010 0.754 0.717 0.957 0.522 CB 1.543 24 residues pruned to eliminate duplicates Z: 21 25.797 1.929 0.746 0.664 0.900 0.400 N 1.634 21 residues pruned to eliminate duplicates Z: 12 15.792 1.897 0.851 0.666 0.909 0.545 N 1.279 12 residues pruned to eliminate duplicates Z: 11 15.048 1.866 0.920 0.623 0.800 0.600 CA 1.479 11 residues pruned to eliminate duplicates Z: 20 25.337 1.955 0.681 0.698 0.895 0.684 N 1.649 20 residues pruned to eliminate duplicates Z: 28 28.590 2.063 0.693 0.673 0.926 0.556 CB 1.450 28 residues pruned to eliminate duplicates Z: 23 35.312 1.986 0.838 0.790 1.000 0.727 CB 1.598 23 residues pruned to eliminate duplicates Z: 20 24.489 1.969 1.002 0.703 0.789 0.579 CB 1.501 20 residues pruned to eliminate duplicates Z: 25 24.555 2.010 0.697 0.607 0.917 0.583 CB 1.448 25 residues pruned to eliminate duplicates Z: 24 26.436 2.030 0.702 0.632 0.913 0.522 CB 1.543 24 residues pruned to eliminate duplicates Z: 19 22.204 1.885 0.955 0.667 0.833 0.556 CB 1.460 19 residues pruned to eliminate duplicates Z: 19 24.816 1.954 1.038 0.760 0.833 0.556 CB 1.398 19 residues pruned to eliminate duplicates Z: 24 25.735 1.986 0.773 0.671 0.913 0.478 CB 1.425 24 residues pruned to eliminate duplicates Z: 12 15.678 1.916 0.660 0.782 0.909 0.727 N 1.275 12 residues pruned to eliminate duplicates Z: 17 8.999 1.624 0.579 0.480 0.875 0.250 CB 1.023 12 residues pruned to eliminate duplicates Z: 21 17.934 1.919 0.709 0.787 0.850 0.650 CB 1.118 21 residues pruned to eliminate duplicates Z: 6 4.967 1.889 0.214 0.583 0.600 0.400 CB 1.490 6 residues pruned to eliminate duplicates Z: 13 6.768 1.694 0.390 0.503 0.750 0.417 CB 1.104 13 residues pruned to eliminate duplicates Z: 13 10.513 1.732 0.657 0.537 0.833 0.417 CB 1.223 13 residues pruned to eliminate duplicates Z: 17 11.142 1.807 0.718 0.632 0.875 0.375 CB 0.906 17 residues pruned to eliminate duplicates Z: 30 17.467 1.934 0.789 0.462 0.862 0.517 CB 1.130 30 residues pruned to eliminate duplicates Z: 31 19.497 1.874 0.666 0.587 0.900 0.600 CB 1.165 31 residues pruned to eliminate duplicates Z: 44 24.017 1.962 0.804 0.475 0.860 0.581 CB 1.233 44 residues pruned to eliminate duplicates Z: 13 13.170 2.088 0.366 0.541 0.917 0.667 CB 1.396 13 residues pruned to eliminate duplicates Z: 25 18.142 1.901 0.561 0.679 0.875 0.667 CB 1.210 25 residues pruned to eliminate duplicates Z: 19 21.123 2.036 0.343 0.864 0.944 0.778 CB 1.413 24 residues pruned to eliminate duplicates Z: 16 18.101 2.000 0.349 0.903 1.000 0.867 CB 1.235 16 residues pruned to eliminate duplicates Z: 29 29.091 2.064 0.758 0.681 1.000 0.786 CB 1.283 29 residues pruned to eliminate duplicates Z: 29 25.844 1.992 0.786 0.735 0.929 0.643 CB 1.198 29 residues pruned to eliminate duplicates Z: 31 28.826 1.996 1.037 0.664 0.967 0.633 CB 1.150 29 residues pruned to eliminate duplicates Z: 21 25.379 2.013 1.018 0.778 0.950 0.550 CB 1.150 23 residues pruned to eliminate duplicates Z: 20 24.110 2.067 0.845 0.796 0.947 0.579 CB 1.181 20 residues pruned to eliminate duplicates Z: 33 26.628 1.933 0.962 0.717 0.938 0.750 CB 1.088 33 residues pruned to eliminate duplicates Z: 38 25.962 2.019 0.866 0.588 0.892 0.568 CB 1.167 38 residues pruned to eliminate duplicates Z: 25 18.969 2.095 0.885 0.396 0.833 0.458 CB 1.313 25 residues pruned to eliminate duplicates Z: 31 23.658 1.918 0.831 0.718 0.867 0.533 CB 1.165 31 residues pruned to eliminate duplicates Z: 46 20.277 1.950 0.658 0.508 0.844 0.444 CB 1.098 46 residues pruned to eliminate duplicates Z: 32 23.798 1.913 0.857 0.687 0.968 0.645 CB 1.047 32 residues pruned to eliminate duplicates Z: 30 21.369 1.941 0.813 0.622 0.897 0.586 CB 1.122 30 residues pruned to eliminate duplicates Z: 8 2.801 1.719 0.050 0.351 0.857 0.571 CB 0.804 8 residues pruned to eliminate duplicates Z: 19 9.705 1.971 0.416 0.290 0.889 0.556 CB 1.168 19 residues pruned to eliminate duplicates Z: 9 4.587 1.776 0.412 0.308 0.750 0.625 CB 1.067 9 residues pruned to eliminate duplicates Z: 7 11.706 2.079 0.286 0.639 1.000 0.667 N 1.568 7 residues pruned to eliminate duplicates Z: 12 9.339 2.148 0.370 0.332 0.909 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 10 10.989 2.115 0.531 0.431 0.889 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 9.103 2.107 0.297 0.399 0.900 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 10.126 2.160 0.386 0.444 0.778 0.444 CB 1.535 10 residues pruned to eliminate duplicates Z: 13 4.682 1.846 0.349 0.194 0.833 0.417 CB 0.939 13 residues pruned to eliminate duplicates Z: 8 5.105 2.011 0.682 0.137 0.714 0.143 CB 1.254 8 residues pruned to eliminate duplicates Z: 23 7.207 1.800 0.581 0.198 0.773 0.364 CB 1.000 23 residues pruned to eliminate duplicates Z: 7 4.374 2.064 0.736 0.232 0.667 0.167 CB 1.021 7 residues pruned to eliminate duplicates Z: 20 9.461 2.008 0.637 0.338 0.842 0.579 CB 0.935 20 residues pruned to eliminate duplicates Z: 10 5.798 1.932 0.480 0.313 0.889 0.111 CB 0.935 10 residues pruned to eliminate duplicates Z: 7 5.106 1.710 0.755 0.597 0.667 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 8 9.523 1.806 0.983 0.618 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 15 9.753 1.759 0.605 0.579 0.929 0.643 CB 0.921 16 residues pruned to eliminate duplicates Z: 9 9.217 1.744 0.611 0.802 0.875 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 13 10.053 1.818 0.434 0.516 0.917 0.583 CB 1.196 13 residues pruned to eliminate duplicates Z: 8 5.294 1.843 0.519 0.707 0.857 0.571 CB 0.691 8 residues pruned to eliminate duplicates Z: 34 16.413 1.836 0.575 0.515 0.848 0.576 CB 1.147 44 residues pruned to eliminate duplicates Z: 25 16.483 1.862 0.740 0.594 0.917 0.542 CB 1.035 25 residues pruned to eliminate duplicates Z: 13 17.369 2.168 0.492 0.594 1.000 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 22 12.081 1.827 0.615 0.488 0.810 0.571 CB 1.117 22 residues pruned to eliminate duplicates Z: 22 11.451 1.885 0.559 0.471 0.905 0.571 CB 0.968 22 residues pruned to eliminate duplicates Z: 12 16.236 2.127 0.865 0.583 0.909 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 24 14.208 1.809 0.705 0.402 0.870 0.609 CB 1.225 24 residues pruned to eliminate duplicates Z: 20 9.871 1.878 0.391 0.425 0.789 0.632 CB 1.187 20 residues pruned to eliminate duplicates Z: 16 11.562 1.954 0.525 0.543 0.867 0.400 CB 1.108 16 residues pruned to eliminate duplicates Z: 28 15.312 1.855 0.541 0.486 0.852 0.481 CB 1.227 28 residues pruned to eliminate duplicates Z: 18 12.710 1.967 0.774 0.414 0.824 0.529 CB 1.173 18 residues pruned to eliminate duplicates Z: 6 8.121 1.977 0.717 0.605 0.800 0.200 CB 1.210 Z: 8 7.809 1.465 0.479 0.785 1.000 0.429 CB 1.060 8 residues pruned to eliminate duplicates Z: 10 6.959 1.514 0.562 0.729 0.889 0.556 CB 0.898 10 residues pruned to eliminate duplicates Z: 6 8.244 1.594 0.517 0.894 1.000 1.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 12 5.871 1.618 0.244 0.478 0.909 0.545 CB 0.990 12 residues pruned to eliminate duplicates Z: 12 8.504 1.560 0.509 0.692 1.000 0.727 CB 0.914 7 residues pruned to eliminate duplicates Z: 7 6.385 1.884 0.338 0.758 0.833 0.833 CB 0.987 7 residues pruned to eliminate duplicates Z: 10 6.215 1.815 0.268 0.581 1.000 0.333 CB 0.833 9 residues pruned to eliminate duplicates Z: 6 12.042 1.978 0.372 0.814 1.000 0.400 CB 1.511 8 residues pruned to eliminate duplicates Z: 10 10.383 1.715 0.605 0.575 0.889 0.333 CB 1.315 11 residues pruned to eliminate duplicates Z: 8 8.596 1.834 0.363 0.592 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 10 7.393 1.887 0.444 0.587 0.889 0.556 CB 0.936 10 residues pruned to eliminate duplicates Z: 10 6.869 1.824 0.437 0.541 0.889 0.444 CB 0.945 10 residues pruned to eliminate duplicates Z: 8 11.238 1.943 0.482 0.642 1.000 0.714 CB 1.292 9 residues pruned to eliminate duplicates Z: 7 15.037 2.028 0.892 0.541 0.833 0.500 CB 1.844 7 residues pruned to eliminate duplicates Z: 17 18.915 1.898 0.628 0.639 0.938 0.750 CB 1.433 17 residues pruned to eliminate duplicates Z: 11 13.210 2.013 0.598 0.463 0.800 0.600 CB 1.686 11 residues pruned to eliminate duplicates Z: 31 16.939 1.899 0.580 0.481 0.833 0.500 CB 1.261 31 residues pruned to eliminate duplicates Z: 14 16.821 1.944 0.900 0.529 0.846 0.692 CB 1.450 14 residues pruned to eliminate duplicates Z: 24 16.644 1.912 0.884 0.415 0.739 0.522 CB 1.424 24 residues pruned to eliminate duplicates Z: 26 17.136 1.917 0.634 0.521 0.840 0.480 CB 1.276 26 residues pruned to eliminate duplicates Z: 15 22.379 1.950 0.912 0.652 0.929 0.643 CB 1.500 15 residues pruned to eliminate duplicates Z: 16 14.519 1.896 0.618 0.508 0.800 0.667 CB 1.515 16 residues pruned to eliminate duplicates Z: 16 14.280 1.916 0.565 0.507 0.933 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 15 12.271 1.895 0.629 0.493 0.786 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 17 16.704 1.908 0.623 0.586 0.938 0.750 CB 1.325 17 residues pruned to eliminate duplicates Z: 19 17.072 1.833 0.542 0.573 0.944 0.778 CB 1.405 19 residues pruned to eliminate duplicates Z: 23 15.930 1.856 0.612 0.535 0.864 0.591 CB 1.270 23 residues pruned to eliminate duplicates Z: 21 17.924 1.851 0.670 0.582 0.900 0.650 CB 1.332 21 residues pruned to eliminate duplicates Z: 13 23.277 2.082 0.826 0.654 0.917 0.917 CB 1.672 13 residues pruned to eliminate duplicates Z: 12 23.871 1.912 1.022 0.756 1.000 0.818 CA 1.482 12 residues pruned to eliminate duplicates Z: 12 27.095 2.045 1.060 0.712 1.000 0.818 CB 1.600 13 residues pruned to eliminate duplicates Z: 11 22.761 1.969 0.972 0.803 1.000 0.800 CA 1.422 11 residues pruned to eliminate duplicates Z: 13 19.584 1.972 0.786 0.647 0.917 0.750 CB 1.526 13 residues pruned to eliminate duplicates Z: 22 11.733 1.660 0.514 0.516 0.905 0.476 CB 1.109 15 residues pruned to eliminate duplicates Z: 11 23.224 1.987 1.073 0.827 0.900 0.800 CA 1.493 18 residues pruned to eliminate duplicates Z: 11 22.355 2.058 1.032 0.788 0.900 0.700 N 1.459 12 residues pruned to eliminate duplicates Z: 7 9.422 1.734 1.253 0.733 0.833 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 12 6.873 1.640 0.543 0.550 0.636 0.273 N 1.226 12 residues pruned to eliminate duplicates Z: 10 7.030 1.666 0.571 0.702 0.667 0.333 N 1.117 11 residues pruned to eliminate duplicates Z: 8 9.788 1.733 0.489 0.762 1.000 0.714 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 16.742 1.773 1.007 0.815 1.000 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 14.322 1.787 0.631 0.880 1.000 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 15 11.031 1.596 0.685 0.560 0.929 0.643 CB 1.114 15 residues pruned to eliminate duplicates Z: 12 14.384 1.737 0.879 0.798 0.909 0.636 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 10.864 1.759 0.531 0.801 0.800 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 12.253 1.706 0.521 0.755 1.000 0.800 CB 1.190 11 residues pruned to eliminate duplicates Z: 6 3.914 1.783 0.120 0.383 0.800 0.400 O 1.241 6 residues pruned to eliminate duplicates Z: 44 19.853 1.804 0.523 0.577 0.837 0.558 CB 1.222 46 residues pruned to eliminate duplicates Z: 29 24.902 1.955 0.647 0.645 0.964 0.786 CB 1.323 29 residues pruned to eliminate duplicates Z: 18 14.712 1.851 0.387 0.682 0.941 0.706 CB 1.249 18 residues pruned to eliminate duplicates Z: 14 19.915 2.060 0.326 0.781 0.923 0.692 CB 1.710 14 residues pruned to eliminate duplicates Z: 28 20.258 1.914 0.683 0.541 0.815 0.444 CB 1.427 28 residues pruned to eliminate duplicates Z: 14 18.621 2.062 0.568 0.771 0.923 0.538 CB 1.361 14 residues pruned to eliminate duplicates Z: 13 7.675 1.957 0.450 0.363 0.750 0.417 CB 1.206 13 residues pruned to eliminate duplicates Z: 12 10.027 1.974 0.360 0.509 0.727 0.455 CB 1.535 12 residues pruned to eliminate duplicates Z: 10 9.348 2.176 0.230 0.562 0.889 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 12.038 1.788 0.555 0.614 0.900 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 14.398 1.676 0.708 0.873 1.000 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 11.520 1.898 0.391 0.849 0.875 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 6 8.332 2.035 0.186 0.681 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 11 11.581 1.758 0.626 0.670 1.000 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 8 6.840 1.867 0.306 0.764 0.857 0.714 CB 0.979 8 residues pruned to eliminate duplicates Z: 12 6.806 1.792 0.330 0.632 0.818 0.727 CB 0.929 12 residues pruned to eliminate duplicates Z: 8 9.767 1.884 0.318 0.885 1.000 1.000 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 8.396 2.080 0.155 0.643 1.000 1.000 CB 1.368 Z: 6 7.011 1.681 0.859 0.460 1.000 0.800 N 1.045 Z: 6 2.138 1.085 0.469 0.430 0.800 0.400 CB 0.807 Z: 6 4.518 1.636 0.165 0.416 1.000 0.200 CB 1.157 Z: 7 3.950 1.361 0.605 0.737 0.667 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 9 4.485 1.560 0.485 0.504 0.750 0.500 CB 0.909 9 residues pruned to eliminate duplicates Z: 13 5.528 1.434 0.468 0.447 0.750 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 6.199 1.446 0.810 0.674 0.800 0.400 N 1.128 6 residues pruned to eliminate duplicates Z: 9 2.255 1.429 -0.175 0.197 1.000 0.375 O 0.971 9 residues pruned to eliminate duplicates Z: 19 6.256 1.570 0.195 0.411 0.889 0.389 CB 0.971 19 residues pruned to eliminate duplicates 6 1.778 1.347 0.245 0.360 0.800 0.800 CB 0.689 ? Z: 6 2.847 1.705 0.596 0.279 0.600 0.600 CB 1.001 Z: 9 5.325 1.429 0.264 0.451 1.000 0.625 CB 1.096 11 residues pruned to eliminate duplicates Z: 6 5.229 1.568 0.449 0.457 0.800 0.600 CB 1.345 6 residues pruned to eliminate duplicates Z: 6 5.231 1.581 0.841 0.658 1.000 0.800 N 0.694 Z: 21 24.882 2.141 0.846 0.475 0.850 0.550 N 1.698 21 residues pruned to eliminate duplicates Z: 25 23.675 2.086 0.827 0.415 0.833 0.458 N 1.663 25 residues pruned to eliminate duplicates Z: 24 25.134 2.083 0.874 0.474 0.870 0.435 CB 1.585 24 residues pruned to eliminate duplicates Z: 29 22.925 2.029 0.747 0.500 0.821 0.571 CB 1.488 29 residues pruned to eliminate duplicates Z: 29 23.552 1.982 0.760 0.499 0.857 0.536 CB 1.490 29 residues pruned to eliminate duplicates Z: 23 27.425 2.094 0.864 0.516 0.864 0.636 CB 1.707 23 residues pruned to eliminate duplicates Z: 21 26.509 2.123 0.896 0.498 0.900 0.650 N 1.640 21 residues pruned to eliminate duplicates Z: 30 20.233 1.907 0.747 0.462 0.828 0.517 CB 1.417 30 residues pruned to eliminate duplicates Z: 17 21.209 1.995 0.867 0.568 0.875 0.688 CB 1.524 29 residues pruned to eliminate duplicates Z: 7 6.878 1.899 0.450 0.459 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 30 25.860 2.036 0.847 0.466 0.862 0.552 CB 1.533 30 residues pruned to eliminate duplicates Z: 30 19.216 1.970 0.886 0.376 0.724 0.517 N 1.514 30 residues pruned to eliminate duplicates Z: 36 24.572 1.969 0.868 0.439 0.800 0.486 CB 1.503 36 residues pruned to eliminate duplicates Z: 15 6.979 1.976 0.334 0.279 0.714 0.357 CB 1.271 15 residues pruned to eliminate duplicates Z: 36 24.329 1.965 0.828 0.554 0.829 0.629 CB 1.310 36 residues pruned to eliminate duplicates Z: 26 24.037 2.131 0.812 0.463 0.800 0.560 CB 1.617 26 residues pruned to eliminate duplicates Z: 30 25.965 2.042 0.820 0.466 0.862 0.586 CB 1.559 30 residues pruned to eliminate duplicates Z: 8 4.716 2.057 0.822 0.308 0.571 0.286 CB 1.031 8 residues pruned to eliminate duplicates Z: 7 10.351 2.075 0.604 0.589 0.833 0.500 CB 1.398 7 residues pruned to eliminate duplicates Z: 8 5.875 2.025 0.772 0.358 0.571 0.143 CB 1.262 8 residues pruned to eliminate duplicates Z: 24 11.048 1.947 0.775 0.387 0.696 0.391 CB 1.080 24 residues pruned to eliminate duplicates Z: 6 3.385 1.676 0.734 0.676 0.600 0.600 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 4.937 1.659 0.416 0.738 0.833 0.500 CB 0.832 6 residues pruned to eliminate duplicates Z: 7 3.519 1.260 0.734 0.739 0.667 0.333 CB 0.795 7 residues pruned to eliminate duplicates Z: 6 4.087 1.520 0.412 0.661 0.800 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 7 4.277 1.489 0.305 0.513 1.000 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 7 5.064 1.445 0.604 0.603 0.833 0.500 CB 0.971 7 residues pruned to eliminate duplicates Z: 15 8.548 1.546 0.556 0.674 0.929 0.714 CB 0.871 15 residues pruned to eliminate duplicates Z: 9 3.381 1.517 0.074 0.472 0.875 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 6 3.066 1.561 0.522 0.656 1.000 0.600 CB 0.499 6 residues pruned to eliminate duplicates Z: 13 7.592 1.596 0.554 0.662 0.917 0.583 CB 0.830 13 residues pruned to eliminate duplicates Z: 9 4.265 1.722 0.466 0.651 0.875 0.625 CB 0.593 9 residues pruned to eliminate duplicates Z: 14 9.160 1.600 0.569 0.663 0.846 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 10 8.723 1.711 0.959 0.707 0.778 0.444 CB 0.924 10 residues pruned to eliminate duplicates Z: 10 9.914 1.653 0.672 0.802 0.889 0.778 CB 1.033 10 residues pruned to eliminate duplicates Z: 11 5.367 1.557 0.636 0.432 0.600 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 5.794 1.746 0.033 0.467 1.000 0.500 CB 1.356 Z: 8 4.935 1.478 0.445 0.551 0.714 0.286 N 1.163 11 residues pruned to eliminate duplicates Z: 6 3.272 1.731 0.249 0.349 0.600 0.400 N 1.328 6 residues pruned to eliminate duplicates Z: 15 7.864 1.807 0.366 0.395 0.786 0.571 CB 1.212 15 residues pruned to eliminate duplicates Z: 13 6.476 1.804 0.391 0.276 0.667 0.333 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 12.296 1.833 0.593 0.357 0.867 0.533 CB 1.465 16 residues pruned to eliminate duplicates Z: 8 7.469 1.558 0.373 0.583 1.000 0.857 N 1.218 Z: 6 5.013 1.965 0.001 0.642 0.800 0.600 CB 1.247 Z: 6 7.896 1.954 0.042 0.818 1.000 0.400 CB 1.315 6 residues pruned to eliminate duplicates Z: 6 5.402 1.854 0.141 0.739 0.800 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 22 10.264 1.885 0.339 0.366 0.810 0.429 CB 1.266 14 residues pruned to eliminate duplicates Z: 7 5.551 1.779 0.168 0.521 1.000 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 25 8.213 1.846 0.301 0.304 0.750 0.375 CB 1.158 19 residues pruned to eliminate duplicates Z: 6 6.644 1.758 0.378 0.362 1.000 0.400 N 1.424 6 residues pruned to eliminate duplicates Z: 18 9.896 1.945 0.285 0.399 0.882 0.353 CB 1.211 18 residues pruned to eliminate duplicates Z: 9 12.787 2.060 0.470 0.579 0.875 0.500 CB 1.582 16 residues pruned to eliminate duplicates Z: 10 9.810 1.635 0.637 0.805 1.000 0.556 CB 0.936 9 residues pruned to eliminate duplicates Z: 9 8.426 1.550 0.250 0.860 0.875 0.750 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 8.538 1.485 0.543 0.644 0.889 0.444 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 6.592 1.513 0.571 0.777 0.857 0.714 CB 0.957 8 residues pruned to eliminate duplicates Z: 14 10.136 1.573 0.819 0.767 1.000 0.538 CB 0.776 11 residues pruned to eliminate duplicates Z: 11 7.745 1.493 0.594 0.824 0.900 0.500 CB 0.864 12 residues pruned to eliminate duplicates Z: 13 10.056 1.502 0.516 0.813 0.917 0.500 CB 1.059 12 residues pruned to eliminate duplicates Z: 12 9.265 1.579 0.552 0.835 1.000 0.727 CB 0.853 14 residues pruned to eliminate duplicates Z: 13 8.534 1.412 0.611 0.835 1.000 0.583 CB 0.812 13 residues pruned to eliminate duplicates Z: 10 6.673 1.489 0.671 0.844 0.889 0.444 CB 0.748 10 residues pruned to eliminate duplicates Z: 7 2.382 1.260 0.163 0.505 1.000 0.500 CB 0.660 Z: 6 4.007 1.589 0.439 0.563 1.000 1.000 CB 0.737 Z: 6 12.453 1.887 1.110 0.669 0.800 0.800 CB 1.495 6 residues pruned to eliminate duplicates Z: 7 3.526 2.075 0.171 0.258 0.667 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 13 9.298 1.621 0.586 0.498 1.000 0.500 CB 1.046 14 residues pruned to eliminate duplicates Z: 9 11.736 1.810 0.397 0.639 1.000 0.750 N 1.440 9 residues pruned to eliminate duplicates Z: 10 11.139 1.801 0.459 0.547 1.000 0.667 N 1.350 10 residues pruned to eliminate duplicates Z: 28 14.383 1.749 0.671 0.496 0.815 0.556 CB 1.167 28 residues pruned to eliminate duplicates Z: 46 17.682 1.792 0.556 0.441 0.800 0.467 CB 1.256 46 residues pruned to eliminate duplicates Z: 12 12.036 1.849 0.796 0.441 0.909 0.727 CB 1.277 10 residues pruned to eliminate duplicates Z: 11 10.014 1.764 0.758 0.486 0.900 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 10.367 1.791 0.817 0.477 0.900 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 15 9.252 1.830 0.878 0.380 0.857 0.357 CB 0.954 15 residues pruned to eliminate duplicates Z: 21 7.044 1.645 0.550 0.337 0.700 0.400 CB 1.054 21 residues pruned to eliminate duplicates Z: 7 2.984 1.473 0.348 0.263 1.000 0.500 N 0.805 8 residues pruned to eliminate duplicates Z: 13 8.887 1.479 0.435 0.795 0.917 0.583 CB 1.019 12 residues pruned to eliminate duplicates Z: 13 6.636 1.472 0.276 0.769 0.833 0.667 CB 0.964 13 residues pruned to eliminate duplicates Z: 13 8.729 1.518 0.460 0.794 0.917 0.667 N 0.959 13 residues pruned to eliminate duplicates Z: 14 7.916 1.565 0.373 0.668 0.846 0.538 CB 1.034 14 residues pruned to eliminate duplicates Z: 13 9.285 1.586 0.325 0.811 1.000 0.750 CB 0.973 13 residues pruned to eliminate duplicates Z: 13 9.532 1.608 0.517 0.724 0.917 0.667 CB 1.006 13 residues pruned to eliminate duplicates Z: 12 9.086 1.642 0.337 0.854 0.909 0.727 CB 1.014 12 residues pruned to eliminate duplicates 7 1.078 1.903 0.364 0.386 0.667 0.500 CB 0.287 ? Z: 7 2.828 1.866 0.510 0.211 0.667 0.667 CB 0.865 Z: 8 3.652 1.655 0.199 0.513 0.857 0.857 CB 0.801 Z: 22 23.524 1.882 0.626 0.910 1.000 0.810 CB 1.190 21 residues pruned to eliminate duplicates Z: 8 8.651 1.905 0.159 0.870 1.000 0.857 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 8.971 1.786 0.616 0.737 0.875 0.500 CB 1.015 9 residues pruned to eliminate duplicates Z: 8 9.766 1.821 0.781 0.682 1.000 0.286 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 3.647 1.839 -0.075 0.676 0.600 0.400 CB 1.359 6 residues pruned to eliminate duplicates Z: 23 15.510 1.852 0.395 0.747 0.818 0.636 CB 1.255 23 residues pruned to eliminate duplicates Z: 12 4.592 1.775 0.222 0.629 0.636 0.455 CB 0.888 12 residues pruned to eliminate duplicates Z: 27 18.220 1.843 0.412 0.803 0.923 0.769 CB 1.142 27 residues pruned to eliminate duplicates Z: 21 18.065 1.852 0.521 0.766 0.950 0.850 CB 1.192 21 residues pruned to eliminate duplicates Z: 33 16.830 1.822 0.447 0.591 0.844 0.656 CB 1.227 33 residues pruned to eliminate duplicates Z: 16 11.978 1.880 0.456 0.707 0.867 0.667 CB 1.080 16 residues pruned to eliminate duplicates Z: 19 12.178 1.846 0.566 0.663 0.833 0.500 CB 1.025 19 residues pruned to eliminate duplicates Z: 14 16.444 1.991 0.732 0.799 0.923 0.462 CB 1.103 14 residues pruned to eliminate duplicates Z: 17 17.693 1.952 0.716 0.802 0.938 0.812 CB 1.082 21 residues pruned to eliminate duplicates Z: 21 23.768 1.877 0.875 0.934 0.850 0.500 CB 1.238 21 residues pruned to eliminate duplicates Z: 12 24.082 2.097 1.016 0.878 1.000 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 17 19.595 1.973 0.869 0.777 0.938 0.625 CB 1.110 17 residues pruned to eliminate duplicates Z: 15 16.768 1.897 0.814 0.789 0.857 0.714 CB 1.179 15 residues pruned to eliminate duplicates Z: 25 16.828 1.834 0.736 0.571 0.792 0.375 CB 1.273 25 residues pruned to eliminate duplicates Z: 13 23.807 1.957 1.010 0.750 1.000 0.667 CB 1.398 13 residues pruned to eliminate duplicates Z: 6 4.106 1.494 0.441 0.426 1.000 0.600 N 0.921 6 residues pruned to eliminate duplicates 484 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 21 D: 7 E: 8 F: 7 G: 7 H: 7 I: 7 J: 12 K: 10 L: 22 M: 50 N: 16 O: 14 P: 9 Q: 10 R: 11 S: 11 T: 6 U: 6 V: 26 W: 16 X: 12 Y: 6 Z: 64 Z: 6 Z: 15 Z: 30 Z: 9 Z: 8 Z: 14 Z: 22 CC for partial structure against native data = 24.06 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.738, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.734, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.731, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3105 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 736 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 29.549 2.035 0.654 0.833 1.000 0.737 CB 1.511 B: 9 6.534 2.032 0.250 0.290 0.875 0.375 N 1.316 C: 20 35.700 2.042 0.889 0.852 1.000 0.632 CB 1.570 20 residues pruned to eliminate duplicates D: 18 27.371 1.983 0.801 0.866 1.000 0.706 CB 1.361 18 residues pruned to eliminate duplicates E: 6 4.359 1.944 0.296 0.634 0.800 0.600 CB 0.853 F: 7 9.934 1.917 1.068 0.649 0.833 0.833 CB 1.068 G: 18 19.799 2.055 0.451 0.849 0.941 0.824 CB 1.267 18 residues pruned to eliminate duplicates H: 14 21.758 2.005 0.845 0.786 0.846 0.692 CB 1.500 I: 22 30.208 2.053 0.633 0.900 1.000 0.714 CB 1.404 J: 7 10.378 2.082 0.450 0.730 0.833 0.667 CB 1.370 6 residues pruned to eliminate duplicates K: 11 25.165 1.971 1.032 0.831 1.000 0.500 CB 1.493 L: 6 15.626 2.212 0.445 0.881 1.000 1.000 CB 1.583 6 residues pruned to eliminate duplicates M: 22 19.623 1.914 0.210 0.920 1.000 1.000 CB 1.302 N: 12 9.861 1.927 0.482 0.717 0.818 0.545 CB 1.046 12 residues pruned to eliminate duplicates O: 8 11.249 1.897 0.348 0.855 1.000 0.857 CB 1.227 P: 15 10.358 1.950 0.333 0.414 0.857 0.571 CB 1.360 5 residues pruned to eliminate duplicates Q: 10 7.248 1.880 0.564 0.466 0.667 0.556 N 1.276 R: 23 33.679 1.898 0.813 0.890 1.000 0.591 CB 1.502 22 residues pruned to eliminate duplicates S: 13 22.983 2.057 0.580 0.803 0.917 0.750 CB 1.709 14 residues pruned to eliminate duplicates T: 38 30.351 2.111 0.631 0.576 0.919 0.595 CB 1.465 22 residues pruned to eliminate duplicates U: 9 11.935 1.910 0.803 0.738 0.875 0.750 CB 1.131 9 residues pruned to eliminate duplicates V: 18 18.212 1.916 0.993 0.424 0.824 0.588 N 1.520 W: 7 8.172 1.960 0.171 0.664 0.833 0.667 CB 1.499 X: 10 20.324 2.168 0.616 0.839 0.889 0.556 CA 1.625 10 residues pruned to eliminate duplicates Y: 7 11.171 1.972 0.555 0.816 1.000 0.833 CB 1.130 7 residues pruned to eliminate duplicates Z: 37 20.973 2.124 0.611 0.442 0.750 0.389 CB 1.445 37 residues pruned to eliminate duplicates Z: 16 10.121 1.782 0.534 0.422 0.800 0.467 CB 1.295 14 residues pruned to eliminate duplicates Z: 10 12.060 1.757 0.518 0.855 1.000 0.778 CB 1.113 8 residues pruned to eliminate duplicates Z: 7 3.947 1.787 0.134 0.424 0.667 0.500 N 1.291 Z: 12 10.626 1.405 1.030 0.838 1.000 0.636 CB 0.839 9 residues pruned to eliminate duplicates Z: 10 20.858 2.100 0.667 0.859 0.889 0.667 CA 1.644 10 residues pruned to eliminate duplicates Z: 13 22.332 2.139 0.586 0.864 0.917 0.667 CB 1.519 14 residues pruned to eliminate duplicates Z: 13 22.587 2.107 0.414 0.861 1.000 0.917 CB 1.608 12 residues pruned to eliminate duplicates Z: 7 6.308 1.985 0.192 0.437 0.833 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 19 24.144 1.989 0.454 0.906 1.000 0.833 CB 1.399 19 residues pruned to eliminate duplicates 8 0.768 1.754 0.715 0.642 0.857 0.286 CB 0.099 ? Z: 22 30.675 2.031 0.865 0.835 0.952 0.667 CB 1.390 22 residues pruned to eliminate duplicates Z: 20 14.151 1.945 0.629 0.538 0.895 0.526 CB 1.103 19 residues pruned to eliminate duplicates Z: 8 12.646 1.916 0.660 0.837 1.000 0.857 CB 1.124 8 residues pruned to eliminate duplicates Z: 6 13.216 1.939 0.833 0.835 0.800 0.800 CB 1.557 Z: 17 30.039 1.946 0.891 0.884 1.000 0.688 CB 1.475 19 residues pruned to eliminate duplicates Z: 7 5.249 1.824 0.073 0.481 0.833 0.667 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 10.137 1.445 1.053 0.853 1.000 0.833 N 1.031 Z: 9 7.376 1.778 0.007 0.841 1.000 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 21 19.198 1.982 0.636 0.870 0.950 0.800 CB 1.017 21 residues pruned to eliminate duplicates Z: 13 24.765 2.123 0.435 0.896 1.000 1.000 CB 1.681 13 residues pruned to eliminate duplicates Z: 23 26.384 1.960 0.620 0.884 0.909 0.636 CB 1.408 23 residues pruned to eliminate duplicates Z: 16 11.256 1.855 0.429 0.454 0.800 0.533 N 1.437 7 residues pruned to eliminate duplicates Z: 20 22.042 2.088 1.012 0.603 0.842 0.421 CB 1.296 20 residues pruned to eliminate duplicates Z: 11 5.136 1.465 0.324 0.596 0.900 0.700 CB 0.849 Z: 19 26.056 1.857 0.832 0.902 1.000 0.611 CB 1.287 18 residues pruned to eliminate duplicates Z: 20 25.359 1.941 0.769 0.862 0.947 0.737 CB 1.313 22 residues pruned to eliminate duplicates Z: 15 11.253 1.980 0.211 0.467 0.929 0.786 CB 1.397 7 residues pruned to eliminate duplicates Z: 23 28.242 2.018 0.527 0.886 1.000 0.773 CB 1.409 23 residues pruned to eliminate duplicates Z: 23 17.913 1.868 0.650 0.823 0.818 0.545 CB 1.144 23 residues pruned to eliminate duplicates 6 1.657 1.794 -0.143 0.296 0.400 0.400 CA 1.514 ? Z: 7 6.788 1.902 0.400 0.838 1.000 0.833 CB 0.778 Z: 21 23.705 2.045 0.514 0.737 0.950 0.650 CB 1.457 21 residues pruned to eliminate duplicates Z: 11 10.145 1.592 0.723 0.815 1.000 0.700 CB 0.889 10 residues pruned to eliminate duplicates Z: 23 15.183 1.811 0.740 0.489 0.818 0.455 CB 1.269 22 residues pruned to eliminate duplicates Z: 8 3.360 1.922 -0.011 0.512 0.857 0.857 CB 0.770 Z: 6 5.626 1.605 0.596 0.750 0.800 0.800 CB 0.982 Z: 10 19.745 2.102 0.667 0.786 0.889 0.556 CB 1.644 9 residues pruned to eliminate duplicates Z: 8 6.737 1.619 0.287 0.711 1.000 0.571 CB 1.008 Z: 8 3.138 1.999 0.259 0.899 1.000 1.000 CB 0.337 8 residues pruned to eliminate duplicates Z: 19 23.999 2.032 0.516 0.873 0.944 0.722 CB 1.416 19 residues pruned to eliminate duplicates Z: 8 4.333 1.512 0.343 0.708 0.857 0.714 CB 0.779 8 residues pruned to eliminate duplicates Z: 7 15.357 1.982 0.600 0.892 1.000 0.833 CB 1.420 Z: 13 10.346 2.013 0.207 0.338 1.000 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 17 12.338 1.763 0.455 0.914 1.000 0.750 CB 0.851 Z: 19 18.649 1.793 0.589 0.905 1.000 0.833 CB 1.098 17 residues pruned to eliminate duplicates Z: 11 8.321 1.793 0.470 0.300 0.900 0.500 CB 1.387 11 residues pruned to eliminate duplicates Z: 35 25.071 2.149 0.603 0.509 0.882 0.529 CB 1.402 35 residues pruned to eliminate duplicates Z: 13 27.244 2.107 0.687 0.871 1.000 0.917 CB 1.614 13 residues pruned to eliminate duplicates Z: 7 10.229 2.049 0.197 0.834 1.000 0.833 CB 1.277 Z: 23 18.904 1.817 0.827 0.476 0.909 0.545 CB 1.368 23 residues pruned to eliminate duplicates Z: 10 4.317 1.533 0.326 0.525 0.667 0.222 CB 1.036 Z: 9 10.862 1.836 0.415 0.656 0.875 0.500 N 1.463 8 residues pruned to eliminate duplicates Z: 7 4.876 1.810 0.053 0.487 0.833 0.500 N 1.270 7 residues pruned to eliminate duplicates Z: 15 14.310 1.932 0.535 0.527 0.929 0.786 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 3.988 1.742 0.409 0.386 0.750 0.625 CB 0.864 Z: 6 9.721 1.774 0.555 0.820 1.000 1.000 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 5.498 1.951 0.236 0.381 0.714 0.571 CB 1.370 Z: 13 18.942 2.024 0.366 0.885 1.000 0.917 CB 1.428 13 residues pruned to eliminate duplicates Z: 6 9.483 1.849 0.501 0.656 0.800 0.600 CB 1.653 6 residues pruned to eliminate duplicates Z: 11 16.028 1.840 0.628 0.847 1.000 0.900 CB 1.256 7 1.433 1.305 0.425 0.359 0.500 0.500 CB 0.732 ? Z: 15 18.008 1.942 0.436 0.901 1.000 0.929 CB 1.233 15 residues pruned to eliminate duplicates Z: 32 27.733 2.011 0.709 0.641 0.968 0.516 CB 1.312 32 residues pruned to eliminate duplicates Z: 9 4.365 1.454 0.162 0.584 0.875 0.500 CB 0.963 Z: 9 3.453 1.768 0.059 0.409 0.625 0.500 CB 1.148 Z: 11 12.084 1.803 0.552 0.739 0.900 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 14 10.884 1.787 0.482 0.421 0.923 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 22 13.842 1.650 0.406 0.866 1.000 0.762 CB 0.953 22 residues pruned to eliminate duplicates Z: 14 22.997 2.010 0.555 0.864 1.000 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 18 7.577 1.814 0.660 0.420 0.647 0.529 CB 1.026 18 residues pruned to eliminate duplicates Z: 8 6.431 1.533 0.075 0.775 1.000 0.714 CB 1.156 Z: 6 4.469 1.345 0.314 0.818 1.000 0.800 CB 0.858 Z: 9 8.349 1.921 0.333 0.487 0.875 0.625 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 6.815 1.584 0.313 0.595 1.000 0.571 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 7.836 1.746 0.249 0.595 0.900 0.700 CB 1.153 Z: 6 10.465 2.375 0.365 0.337 1.000 0.800 CB 1.724 6 residues pruned to eliminate duplicates Z: 6 8.313 1.884 0.586 0.596 1.000 0.400 CB 1.135 Z: 14 15.041 1.795 0.503 0.825 1.000 0.923 CB 1.167 6 residues pruned to eliminate duplicates Z: 14 13.464 1.907 0.557 0.544 0.923 0.462 CB 1.305 14 residues pruned to eliminate duplicates Z: 29 19.548 1.906 0.773 0.483 0.893 0.500 CB 1.246 29 residues pruned to eliminate duplicates Z: 6 9.759 1.838 0.443 0.612 1.000 1.000 O 1.479 Z: 7 3.528 1.469 0.159 0.543 0.833 0.500 CB 0.974 Z: 10 5.403 1.789 0.300 0.201 0.778 0.222 O 1.422 Z: 7 5.505 1.677 -0.014 0.748 1.000 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 8 5.896 1.525 0.402 0.637 0.857 0.857 CB 1.069 Z: 8 3.326 1.466 0.402 0.408 0.714 0.429 N 0.944 Z: 7 4.673 1.427 0.616 0.479 0.833 0.667 CB 1.014 Z: 13 11.295 1.591 0.687 0.756 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 7.553 1.882 0.252 0.815 0.833 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 4.677 1.773 -0.248 0.542 1.000 0.833 N 1.374 7 residues pruned to eliminate duplicates Z: 7 3.854 1.607 0.236 0.480 0.833 0.500 CB 0.971 Z: 7 2.641 1.668 0.625 0.187 0.833 0.500 CB 0.695 Z: 15 13.980 1.606 0.770 0.875 0.929 0.857 CB 1.030 13 residues pruned to eliminate duplicates Z: 16 12.610 1.645 0.889 0.866 0.867 0.600 CB 0.885 16 residues pruned to eliminate duplicates Z: 6 6.482 1.839 0.361 0.399 1.000 0.800 CB 1.289 Z: 22 24.446 1.902 0.842 0.865 0.857 0.667 CB 1.301 22 residues pruned to eliminate duplicates Z: 6 3.613 1.840 0.122 0.542 0.800 0.400 CB 0.939 6 1.297 1.211 0.366 0.489 0.600 0.600 CB 0.592 ? Z: 7 3.073 1.728 0.271 0.267 0.667 0.500 CB 1.117 Z: 10 9.710 1.849 1.053 0.863 1.000 0.667 CB 0.626 7 residues pruned to eliminate duplicates 6 1.778 1.348 0.750 0.270 0.600 0.400 CB 0.730 ? Z: 10 3.300 1.527 0.246 0.240 0.889 0.556 CB 0.879 Z: 17 13.535 1.677 0.769 0.827 0.875 0.500 CB 0.982 17 residues pruned to eliminate duplicates Z: 6 8.167 1.993 0.254 0.708 1.000 0.800 N 1.210 7 residues pruned to eliminate duplicates Z: 45 15.633 1.755 0.714 0.412 0.773 0.477 CB 1.112 65 residues pruned to eliminate duplicates Z: 9 8.793 1.926 0.426 0.463 0.875 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 9 5.385 1.707 0.471 0.410 0.750 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 16 16.904 2.002 0.356 0.912 0.867 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 8 12.284 1.571 1.234 0.836 1.000 0.714 N 0.990 8 residues pruned to eliminate duplicates Z: 10 5.337 1.597 0.114 0.480 0.778 0.444 CB 1.311 Z: 20 12.509 1.677 0.273 0.882 1.000 0.842 CB 0.973 18 residues pruned to eliminate duplicates Z: 18 13.910 1.715 0.555 0.926 1.000 1.000 CB 0.887 18 residues pruned to eliminate duplicates Z: 12 12.354 1.826 0.759 0.863 1.000 1.000 CB 0.850 10 residues pruned to eliminate duplicates Z: 8 3.294 1.847 0.069 0.441 0.714 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 22 24.790 1.902 0.646 0.911 0.857 0.714 CB 1.429 22 residues pruned to eliminate duplicates Z: 7 7.607 1.864 0.510 0.874 0.833 0.667 CB 0.963 7 residues pruned to eliminate duplicates Z: 28 14.407 1.833 0.864 0.511 0.741 0.444 CB 1.083 28 residues pruned to eliminate duplicates Z: 11 5.959 1.454 0.172 0.890 0.900 0.700 CB 0.884 Z: 32 24.407 1.987 0.729 0.613 0.871 0.645 CB 1.316 32 residues pruned to eliminate duplicates Z: 12 10.180 2.176 0.371 0.455 0.636 0.545 CB 1.693 12 residues pruned to eliminate duplicates Z: 10 7.940 1.489 0.555 0.876 0.778 0.556 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 8.289 1.994 0.664 0.805 1.000 0.800 CB 0.856 Z: 11 18.708 2.042 0.643 0.893 1.000 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 17 2.583 1.513 0.084 0.175 0.875 0.562 CB 0.667 17 residues pruned to eliminate duplicates Z: 11 6.188 1.828 0.142 0.499 1.000 0.500 CB 0.939 Z: 10 4.203 1.596 0.078 0.314 0.778 0.333 CB 1.287 9 residues pruned to eliminate duplicates Z: 8 19.684 2.165 0.814 0.841 0.857 0.429 N 1.649 8 residues pruned to eliminate duplicates Z: 10 7.194 1.834 0.322 0.512 0.889 0.556 CB 1.100 10 residues pruned to eliminate duplicates Z: 14 10.695 1.689 0.707 0.907 0.923 0.692 CB 0.792 14 residues pruned to eliminate duplicates Z: 22 28.665 1.880 0.732 0.905 1.000 0.857 CB 1.368 22 residues pruned to eliminate duplicates Z: 6 4.898 1.438 0.265 0.736 1.000 1.000 CA 0.974 5 residues pruned to eliminate duplicates Z: 6 3.847 1.476 0.057 0.577 0.800 0.400 CA 1.280 6 residues pruned to eliminate duplicates Z: 7 6.237 1.677 0.597 0.581 1.000 0.833 CB 0.879 Z: 6 3.313 1.467 0.263 0.461 0.800 0.800 C 1.040 Z: 6 5.146 1.940 0.112 0.570 0.800 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 21 19.855 1.915 0.760 0.868 0.950 0.500 CB 1.013 21 residues pruned to eliminate duplicates Z: 7 6.743 1.442 0.571 0.822 1.000 0.500 CB 0.919 Z: 7 2.729 1.585 0.177 0.638 0.833 0.833 CB 0.630 Z: 7 4.424 1.724 0.235 0.341 1.000 0.333 CB 1.008 Z: 9 7.693 1.833 0.571 0.523 0.750 0.625 CB 1.230 6 residues pruned to eliminate duplicates Z: 9 3.522 1.476 0.443 0.406 0.750 0.625 CB 0.861 8 residues pruned to eliminate duplicates Z: 6 4.466 1.832 0.488 0.291 0.800 0.600 CB 1.158 Z: 7 3.049 1.695 0.144 0.479 0.833 0.667 CB 0.787 6 residues pruned to eliminate duplicates Z: 6 3.010 1.406 -0.137 0.524 1.000 0.400 CB 1.084 Z: 19 12.952 1.827 0.699 0.348 0.833 0.611 CB 1.391 10 residues pruned to eliminate duplicates Z: 20 13.948 1.708 0.352 0.897 0.947 0.789 CB 1.047 20 residues pruned to eliminate duplicates Z: 6 3.202 1.718 0.148 0.588 1.000 0.600 CB 0.667 6 residues pruned to eliminate duplicates Z: 6 4.455 1.426 0.496 0.692 1.000 0.600 CA 0.783 6 residues pruned to eliminate duplicates Z: 10 9.838 1.848 0.374 0.911 1.000 1.000 CB 0.915 10 residues pruned to eliminate duplicates Z: 7 8.565 1.613 0.887 0.816 0.833 0.333 N 1.048 Z: 6 5.367 1.791 0.649 0.805 0.800 0.800 CB 0.778 Z: 12 7.519 1.620 0.369 0.849 0.909 0.636 CB 0.834 12 residues pruned to eliminate duplicates Z: 14 12.373 1.880 0.841 0.521 0.769 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 6 5.674 1.868 0.811 0.802 0.800 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 17 15.495 1.688 0.700 0.868 0.875 0.625 CB 1.128 17 residues pruned to eliminate duplicates Z: 11 4.673 1.588 0.400 0.223 0.800 0.500 CB 1.149 11 residues pruned to eliminate duplicates Z: 9 6.907 1.758 0.392 0.562 0.875 0.750 CB 1.074 9 residues pruned to eliminate duplicates Z: 7 3.038 1.390 0.252 0.329 0.833 0.500 CB 1.032 Z: 6 2.518 1.531 0.371 0.331 0.600 0.600 CB 1.076 Z: 8 11.514 1.798 0.695 0.636 1.000 0.571 N 1.257 14 residues pruned to eliminate duplicates Z: 7 3.184 1.416 -0.091 0.781 1.000 0.833 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 9.351 2.057 0.014 0.787 1.000 1.000 CB 1.558 2 residues pruned to eliminate duplicates Z: 19 29.639 2.073 0.873 0.855 1.000 0.722 CB 1.328 27 residues pruned to eliminate duplicates Z: 22 32.597 2.039 1.022 0.908 0.952 0.667 CB 1.286 22 residues pruned to eliminate duplicates Z: 11 6.938 1.755 0.417 0.543 0.900 0.500 CB 0.940 11 residues pruned to eliminate duplicates Z: 6 3.909 1.657 0.441 0.538 0.800 0.600 CB 0.882 Z: 9 2.457 1.363 0.238 0.291 0.750 0.250 N 0.868 Z: 6 7.286 2.123 0.184 0.675 0.800 0.800 CB 1.379 6 residues pruned to eliminate duplicates Z: 12 5.906 1.559 0.439 0.285 0.909 0.455 CB 1.112 Z: 16 21.182 2.004 0.830 0.905 1.000 0.667 CB 1.062 16 residues pruned to eliminate duplicates Z: 11 7.761 1.679 0.342 0.559 0.900 0.700 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 4.864 1.625 0.030 0.476 0.857 0.857 CB 1.313 Z: 8 3.716 1.961 0.472 0.723 1.000 0.714 CB 0.398 Z: 7 8.457 1.558 0.602 0.847 0.833 0.833 O 1.232 Z: 6 2.216 1.183 0.421 0.697 0.800 0.600 CB 0.615 Z: 7 3.665 1.684 0.546 0.288 0.833 0.500 CB 0.875 Z: 8 6.807 1.616 0.048 0.691 1.000 0.429 CB 1.275 Z: 6 10.120 1.787 0.436 0.830 1.000 1.000 N 1.326 6 residues pruned to eliminate duplicates Z: 6 4.426 1.805 0.244 0.299 1.000 0.400 CB 1.103 Z: 9 3.810 1.616 0.342 0.326 0.625 0.500 C 1.204 9 residues pruned to eliminate duplicates Z: 7 3.733 1.481 0.820 0.470 0.667 0.333 CB 0.874 Z: 18 17.659 1.935 0.729 0.518 0.824 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 7 6.158 1.868 0.198 0.576 0.833 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 6.417 1.778 0.314 0.818 0.857 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 7.523 1.690 0.220 0.637 1.000 0.833 CB 1.310 Z: 8 6.869 1.475 0.869 0.549 0.857 0.714 N 1.047 8 residues pruned to eliminate duplicates Z: 8 2.623 1.303 0.259 0.257 1.000 0.571 N 0.798 Z: 10 5.221 1.682 0.439 0.369 0.889 0.556 CB 0.930 8 residues pruned to eliminate duplicates Z: 13 10.708 2.018 0.779 0.309 0.750 0.583 CB 1.419 7 residues pruned to eliminate duplicates Z: 6 3.479 1.454 0.086 0.837 1.000 0.600 CB 0.737 Z: 22 20.969 1.998 0.539 0.649 0.905 0.667 CB 1.431 22 residues pruned to eliminate duplicates Z: 6 4.800 1.311 0.678 0.715 1.000 0.400 O 0.804 Z: 12 9.894 1.860 0.400 0.643 0.909 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 6 3.126 1.552 0.090 0.537 0.800 0.400 CB 0.996 Z: 6 7.129 1.426 0.857 0.841 1.000 0.600 N 0.897 Z: 23 8.907 1.710 0.667 0.436 0.773 0.455 CB 0.920 33 residues pruned to eliminate duplicates 6 1.802 1.291 0.340 0.485 0.600 0.600 O 0.788 ? Z: 7 5.761 1.451 0.096 0.725 1.000 0.833 CB 1.207 8 residues pruned to eliminate duplicates Z: 17 20.172 1.994 0.575 0.871 1.000 0.688 CB 1.171 17 residues pruned to eliminate duplicates Z: 7 5.164 1.509 0.397 0.644 0.833 0.333 CB 1.049 Z: 19 8.631 1.844 0.216 0.322 0.833 0.389 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 8.394 1.995 0.581 0.867 1.000 0.800 CB 0.616 8 residues pruned to eliminate duplicates Z: 7 5.108 1.712 0.293 0.394 0.833 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 18 14.883 2.030 0.859 0.699 0.765 0.588 CB 1.044 18 residues pruned to eliminate duplicates Z: 12 3.066 1.452 0.431 0.197 0.636 0.273 N 1.003 Z: 6 3.267 1.344 0.692 0.616 0.800 0.600 N 0.720 Z: 6 2.119 1.264 0.576 0.300 0.800 0.600 CB 0.744 Z: 6 2.309 1.317 0.622 0.454 0.800 0.600 CB 0.633 Z: 29 18.932 1.964 0.571 0.621 0.821 0.643 CB 1.259 31 residues pruned to eliminate duplicates Z: 8 2.393 1.377 0.193 0.256 0.714 0.429 O 1.020 Z: 6 2.917 1.635 0.136 0.481 0.800 0.800 CB 0.895 Z: 14 10.192 1.771 0.275 0.458 0.923 0.615 N 1.415 11 residues pruned to eliminate duplicates Z: 14 15.197 1.704 0.642 0.880 0.923 0.923 CB 1.182 13 residues pruned to eliminate duplicates Z: 23 26.409 1.854 0.738 0.899 1.000 0.682 CB 1.249 22 residues pruned to eliminate duplicates Z: 15 21.646 2.004 0.743 0.727 0.929 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 10 5.763 1.558 0.045 0.501 0.889 0.556 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 2.254 1.384 0.092 0.302 0.800 0.600 CA 1.039 Z: 12 6.376 1.672 0.472 0.353 0.727 0.364 O 1.259 12 residues pruned to eliminate duplicates Z: 12 4.703 1.534 0.719 0.290 0.727 0.364 CB 0.936 Z: 7 3.349 1.474 0.491 0.263 0.833 0.333 CA 0.978 Z: 11 6.631 1.583 0.567 0.393 0.800 0.300 CB 1.184 Z: 13 9.801 1.720 0.295 0.839 0.833 0.667 CB 1.139 13 residues pruned to eliminate duplicates Z: 7 4.809 1.830 0.557 0.399 0.833 0.667 CB 0.919 Z: 8 2.556 1.496 0.275 0.213 0.571 0.429 N 1.243 8 residues pruned to eliminate duplicates Z: 11 5.798 1.622 0.206 0.362 0.800 0.400 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 6.681 1.601 -0.065 0.621 1.000 0.917 CB 1.148 13 residues pruned to eliminate duplicates Z: 6 3.056 1.163 0.161 0.686 1.000 0.400 CB 0.854 Z: 7 4.589 1.800 0.402 0.534 0.667 0.500 CB 1.077 Z: 7 4.277 1.283 0.651 0.580 0.833 0.500 CB 0.915 Z: 27 21.630 1.902 0.811 0.589 0.923 0.538 CB 1.224 55 residues pruned to eliminate duplicates Z: 8 2.505 1.473 0.449 0.071 0.714 0.143 O 1.087 Z: 7 3.527 1.726 -0.136 0.483 0.833 0.667 CB 1.179 Z: 11 6.799 1.668 0.132 0.415 0.900 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 6 5.892 1.527 0.365 0.635 0.800 0.600 N 1.392 6 residues pruned to eliminate duplicates Z: 6 3.089 1.687 0.234 0.183 0.800 0.800 CB 1.214 6 1.203 1.022 0.417 0.295 0.800 0.800 N 0.585 ? Z: 9 2.129 1.414 0.922 0.097 0.500 0.125 C 0.928 Z: 12 15.032 1.881 0.414 0.675 0.909 0.455 CB 1.596 12 residues pruned to eliminate duplicates Z: 13 6.651 1.668 0.460 0.530 0.750 0.583 CB 1.021 13 residues pruned to eliminate duplicates 6 1.889 1.446 -0.148 0.427 0.800 0.800 CB 0.925 ? Z: 9 6.158 1.536 0.708 0.793 0.750 0.375 CB 0.856 12 residues pruned to eliminate duplicates Z: 11 5.326 1.621 0.669 0.364 0.700 0.400 CB 1.030 Z: 11 3.968 1.538 0.078 0.490 0.800 0.600 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 3.988 1.550 0.501 0.579 0.833 0.667 CB 0.778 Z: 8 11.640 1.791 0.586 0.823 1.000 1.000 CB 1.171 8 residues pruned to eliminate duplicates Z: 12 5.820 1.678 0.359 0.286 0.818 0.364 CB 1.197 12 residues pruned to eliminate duplicates Z: 12 8.227 1.726 0.428 0.608 0.727 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 13 17.101 2.023 0.430 0.830 0.917 0.750 CB 1.400 13 residues pruned to eliminate duplicates Z: 7 2.460 1.420 0.138 0.641 1.000 0.833 CB 0.545 7 residues pruned to eliminate duplicates Z: 6 4.223 1.849 0.556 0.702 1.000 0.400 CB 0.546 Z: 7 2.771 1.260 0.296 0.546 0.833 0.667 CB 0.795 Z: 10 5.226 1.715 0.425 0.380 0.889 0.222 CB 0.911 Z: 6 7.433 1.865 0.548 0.458 1.000 0.400 CB 1.201 Z: 10 2.469 1.656 0.776 0.151 0.444 0.444 CB 0.967 Z: 6 2.192 1.412 0.176 0.296 0.600 0.600 N 1.235 Z: 11 7.791 1.671 0.129 0.591 1.000 0.800 CB 1.197 11 residues pruned to eliminate duplicates Z: 23 11.140 1.784 0.449 0.435 0.818 0.455 CB 1.202 20 residues pruned to eliminate duplicates Z: 16 8.793 1.779 0.194 0.435 0.933 0.533 CB 1.225 16 residues pruned to eliminate duplicates Z: 6 3.500 2.004 0.042 0.417 0.800 0.600 CB 1.021 Z: 6 4.442 1.200 0.714 0.817 1.000 0.800 N 0.733 Z: 6 2.942 1.477 0.279 0.493 0.800 0.800 N 0.877 Z: 28 22.179 1.956 0.595 0.727 0.963 0.741 CB 1.158 35 residues pruned to eliminate duplicates Z: 7 4.845 1.422 0.522 0.690 0.833 0.833 O 0.922 Using tripeptides from previous cycle as seeds Z: 11 7.249 1.520 0.620 0.429 0.900 0.800 CB 1.113 12 residues pruned to eliminate duplicates Z: 6 4.656 1.835 0.290 0.624 0.800 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 6.881 1.851 0.554 0.778 1.000 1.000 CB 0.838 6 residues pruned to eliminate duplicates Z: 7 4.755 1.738 0.201 0.534 1.000 0.667 CB 0.899 6 residues pruned to eliminate duplicates Z: 19 12.688 1.688 0.290 0.910 0.944 0.833 CB 1.031 19 residues pruned to eliminate duplicates Z: 13 5.574 1.679 0.174 0.392 0.917 0.500 CB 0.999 14 residues pruned to eliminate duplicates Z: 19 10.955 1.575 0.579 0.829 1.000 0.667 CB 0.782 19 residues pruned to eliminate duplicates Z: 18 9.424 1.755 0.351 0.574 0.765 0.765 CB 1.175 18 residues pruned to eliminate duplicates Z: 9 4.227 1.441 0.432 0.377 0.750 0.500 N 1.101 9 residues pruned to eliminate duplicates Z: 10 6.596 1.623 0.527 0.574 0.778 0.556 CB 1.062 10 residues pruned to eliminate duplicates Z: 18 11.478 1.750 0.487 0.765 0.824 0.647 CB 1.027 18 residues pruned to eliminate duplicates Z: 10 11.202 1.878 0.394 0.925 1.000 0.889 CB 1.001 10 residues pruned to eliminate duplicates Z: 14 9.077 1.772 0.507 0.769 0.923 0.769 CB 0.805 14 residues pruned to eliminate duplicates Z: 20 11.269 1.758 0.389 0.811 0.947 0.737 CB 0.852 20 residues pruned to eliminate duplicates Z: 15 11.040 1.843 0.783 0.453 0.786 0.357 CB 1.200 15 residues pruned to eliminate duplicates Z: 15 10.474 1.808 0.690 0.478 0.786 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 20 14.332 1.729 0.675 0.550 0.947 0.368 CB 1.142 20 residues pruned to eliminate duplicates Z: 19 10.620 1.652 0.524 0.657 0.889 0.611 CB 0.966 19 residues pruned to eliminate duplicates Z: 10 11.064 1.843 0.615 0.735 0.889 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 16 12.152 1.795 0.770 0.427 0.933 0.400 CB 1.142 16 residues pruned to eliminate duplicates Z: 21 12.181 1.708 0.608 0.460 0.900 0.450 CB 1.148 21 residues pruned to eliminate duplicates Z: 21 14.084 1.699 0.590 0.577 0.950 0.650 CB 1.139 21 residues pruned to eliminate duplicates Z: 19 14.988 1.767 0.684 0.558 0.944 0.667 CB 1.188 18 residues pruned to eliminate duplicates Z: 7 6.456 1.695 0.140 0.861 1.000 0.833 CB 1.003 6 residues pruned to eliminate duplicates Z: 9 7.085 1.616 0.406 0.869 1.000 0.875 CB 0.805 7 residues pruned to eliminate duplicates Z: 7 5.757 1.598 0.490 0.865 1.000 0.667 CB 0.723 7 residues pruned to eliminate duplicates Z: 12 4.652 1.482 0.739 0.294 0.636 0.273 N 1.077 11 residues pruned to eliminate duplicates Z: 6 2.518 1.231 0.139 0.443 0.800 0.800 C 1.065 6 residues pruned to eliminate duplicates Z: 7 4.439 1.521 0.157 0.670 0.833 0.667 CB 1.056 7 residues pruned to eliminate duplicates Z: 8 4.273 1.574 -0.116 0.475 1.000 0.714 CB 1.191 Z: 6 4.319 1.453 0.357 0.476 1.000 0.200 N 1.003 Z: 6 7.675 1.502 1.156 0.411 1.000 0.600 O 1.163 Z: 9 5.474 1.517 0.504 0.565 0.875 0.375 CB 0.910 11 residues pruned to eliminate duplicates Z: 10 6.956 1.692 0.435 0.797 0.778 0.444 CB 0.947 12 residues pruned to eliminate duplicates Z: 9 6.550 1.673 0.578 0.805 0.875 0.625 CB 0.768 9 residues pruned to eliminate duplicates Z: 9 4.963 1.543 0.579 0.611 0.875 0.500 CB 0.740 8 residues pruned to eliminate duplicates Z: 7 4.550 1.560 0.546 0.787 0.833 0.500 CB 0.718 7 residues pruned to eliminate duplicates Z: 13 8.203 1.603 0.601 0.719 0.833 0.750 CB 0.908 12 residues pruned to eliminate duplicates Z: 6 6.392 1.519 1.027 0.770 0.800 0.400 N 0.914 6 residues pruned to eliminate duplicates Z: 12 9.611 1.590 0.681 0.841 0.818 0.273 CB 0.987 13 residues pruned to eliminate duplicates Z: 9 6.299 1.452 0.741 0.820 0.750 0.375 N 0.889 8 residues pruned to eliminate duplicates Z: 6 5.543 1.258 0.863 0.768 1.000 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 6 3.015 1.438 0.463 0.630 0.600 0.600 N 0.945 5 residues pruned to eliminate duplicates Z: 7 6.729 1.477 0.603 0.861 1.000 0.500 N 0.853 7 residues pruned to eliminate duplicates Z: 11 8.082 1.557 0.691 0.794 0.900 0.600 CB 0.834 9 residues pruned to eliminate duplicates Z: 12 7.860 1.556 0.547 0.801 0.909 0.455 CB 0.832 12 residues pruned to eliminate duplicates Z: 11 9.200 1.517 0.601 0.873 0.900 0.800 CB 0.970 12 residues pruned to eliminate duplicates Z: 12 7.897 1.505 0.737 0.861 0.909 0.636 CB 0.736 12 residues pruned to eliminate duplicates Z: 6 4.535 1.598 0.744 0.795 0.800 0.600 CB 0.703 6 residues pruned to eliminate duplicates Z: 22 19.988 1.953 0.555 0.805 0.905 0.619 CB 1.216 22 residues pruned to eliminate duplicates Z: 8 4.702 1.964 0.652 0.791 0.857 0.571 CB 0.495 8 residues pruned to eliminate duplicates Z: 22 23.891 1.989 0.625 0.853 0.952 0.619 CB 1.251 22 residues pruned to eliminate duplicates Z: 24 23.896 1.915 0.544 0.728 0.957 0.696 CB 1.434 24 residues pruned to eliminate duplicates Z: 22 27.524 2.012 0.846 0.853 0.952 0.667 CB 1.255 22 residues pruned to eliminate duplicates Z: 24 25.930 2.018 0.467 0.753 0.957 0.652 CB 1.524 24 residues pruned to eliminate duplicates Z: 23 28.716 1.981 0.595 0.776 0.955 0.545 CB 1.590 23 residues pruned to eliminate duplicates Z: 27 23.256 1.965 0.504 0.687 0.962 0.692 CB 1.352 27 residues pruned to eliminate duplicates Z: 19 33.085 2.093 0.819 0.757 1.000 0.722 N 1.629 19 residues pruned to eliminate duplicates Z: 23 33.366 2.042 0.871 0.893 0.955 0.591 CB 1.401 23 residues pruned to eliminate duplicates Z: 22 27.115 2.005 0.927 0.875 0.905 0.429 CB 1.231 22 residues pruned to eliminate duplicates Z: 24 22.796 1.936 0.696 0.839 0.870 0.565 CB 1.244 24 residues pruned to eliminate duplicates Z: 28 19.835 1.849 0.696 0.638 0.926 0.407 CB 1.155 28 residues pruned to eliminate duplicates Z: 26 25.497 1.949 0.705 0.727 0.880 0.520 CB 1.421 26 residues pruned to eliminate duplicates Z: 24 23.085 1.959 1.036 0.796 0.783 0.522 CB 1.190 24 residues pruned to eliminate duplicates Z: 19 22.905 1.949 0.842 0.736 0.833 0.389 CB 1.460 19 residues pruned to eliminate duplicates Z: 20 29.334 2.012 1.244 0.877 0.895 0.263 CB 1.210 20 residues pruned to eliminate duplicates Z: 24 29.384 1.935 1.043 0.762 0.957 0.522 CB 1.284 24 residues pruned to eliminate duplicates Z: 24 29.946 2.021 1.001 0.854 0.913 0.565 CB 1.249 24 residues pruned to eliminate duplicates Z: 24 27.906 1.954 0.860 0.819 0.913 0.783 CB 1.329 24 residues pruned to eliminate duplicates Z: 41 20.750 1.989 0.475 0.474 0.900 0.600 CB 1.276 41 residues pruned to eliminate duplicates Z: 28 19.530 1.874 0.491 0.595 0.963 0.593 CB 1.276 28 residues pruned to eliminate duplicates Z: 28 21.131 1.981 0.725 0.526 0.889 0.481 CB 1.305 26 residues pruned to eliminate duplicates Z: 9 10.065 1.829 0.394 0.738 1.000 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 31 26.173 2.067 0.609 0.655 0.900 0.533 CB 1.382 31 residues pruned to eliminate duplicates Z: 30 28.204 2.012 0.731 0.690 0.897 0.655 CB 1.409 30 residues pruned to eliminate duplicates Z: 32 27.355 2.065 0.605 0.626 0.935 0.677 CB 1.408 32 residues pruned to eliminate duplicates Z: 36 24.660 1.997 0.701 0.585 0.857 0.486 CB 1.319 36 residues pruned to eliminate duplicates Z: 34 26.523 2.174 0.655 0.563 0.848 0.576 CB 1.423 34 residues pruned to eliminate duplicates Z: 32 26.523 2.008 0.695 0.644 0.935 0.581 CB 1.307 32 residues pruned to eliminate duplicates Z: 44 29.862 2.102 0.706 0.591 0.860 0.628 CB 1.353 44 residues pruned to eliminate duplicates Z: 39 29.764 2.086 0.723 0.583 0.895 0.632 CB 1.386 39 residues pruned to eliminate duplicates Z: 26 22.116 1.983 0.570 0.633 0.920 0.680 CB 1.363 26 residues pruned to eliminate duplicates Z: 23 29.585 2.174 0.847 0.723 0.909 0.773 CB 1.413 23 residues pruned to eliminate duplicates Z: 31 32.648 2.084 0.805 0.692 1.000 0.433 CB 1.329 31 residues pruned to eliminate duplicates Z: 23 27.146 1.901 0.903 0.791 0.955 0.682 CB 1.298 23 residues pruned to eliminate duplicates Z: 38 33.027 2.098 0.837 0.599 0.919 0.568 CB 1.395 38 residues pruned to eliminate duplicates Z: 21 25.982 2.054 0.869 0.777 1.000 0.400 CB 1.186 21 residues pruned to eliminate duplicates Z: 27 32.450 2.196 0.757 0.645 0.923 0.654 CB 1.560 27 residues pruned to eliminate duplicates Z: 31 28.803 2.059 0.648 0.640 1.000 0.600 CB 1.359 31 residues pruned to eliminate duplicates Z: 44 29.440 2.072 0.694 0.531 0.884 0.488 CB 1.403 41 residues pruned to eliminate duplicates Z: 6 7.288 1.778 0.555 0.423 1.000 0.400 CB 1.277 Z: 34 22.940 2.042 0.795 0.567 0.848 0.455 CB 1.203 40 residues pruned to eliminate duplicates Z: 8 13.802 2.351 0.672 0.392 0.857 0.286 CB 1.737 7 residues pruned to eliminate duplicates Z: 7 7.830 2.152 0.711 0.359 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 38 26.242 2.178 0.633 0.528 0.865 0.486 CB 1.365 59 residues pruned to eliminate duplicates Z: 35 28.909 2.122 0.752 0.508 0.912 0.500 CB 1.450 35 residues pruned to eliminate duplicates Z: 14 13.643 2.205 0.640 0.251 0.846 0.231 CB 1.645 Z: 43 19.361 2.093 0.557 0.470 0.738 0.357 CB 1.280 57 residues pruned to eliminate duplicates Z: 10 9.507 2.203 0.884 0.303 0.667 0.111 CB 1.426 Z: 38 27.696 2.175 0.879 0.533 0.865 0.351 CB 1.247 57 residues pruned to eliminate duplicates Z: 13 11.624 1.958 0.973 0.662 0.667 0.333 CB 1.121 13 residues pruned to eliminate duplicates Z: 39 33.567 2.178 0.693 0.591 0.921 0.553 CB 1.470 39 residues pruned to eliminate duplicates Z: 38 26.703 2.173 0.600 0.489 0.919 0.486 CB 1.390 38 residues pruned to eliminate duplicates Z: 23 10.866 1.814 0.635 0.508 0.773 0.500 CB 1.003 23 residues pruned to eliminate duplicates Z: 35 18.710 1.957 0.696 0.503 0.765 0.529 CB 1.260 57 residues pruned to eliminate duplicates Z: 16 11.314 1.872 0.513 0.564 0.867 0.667 CB 1.118 16 residues pruned to eliminate duplicates Z: 18 13.235 1.876 0.559 0.500 0.824 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 49 30.453 2.121 0.685 0.547 0.833 0.583 CB 1.409 49 residues pruned to eliminate duplicates Z: 14 8.885 1.911 0.591 0.330 0.769 0.462 CB 1.269 13 residues pruned to eliminate duplicates Z: 12 18.318 1.891 0.854 0.809 1.000 0.909 CB 1.203 13 residues pruned to eliminate duplicates Z: 12 15.298 1.870 0.842 0.834 0.909 0.818 CB 1.104 12 residues pruned to eliminate duplicates Z: 22 14.895 1.727 0.784 0.597 0.810 0.619 CB 1.187 24 residues pruned to eliminate duplicates Z: 6 4.063 1.696 0.418 0.343 1.000 0.600 N 0.895 6 residues pruned to eliminate duplicates Z: 7 2.469 1.754 0.059 0.484 0.667 0.667 N 0.827 7 residues pruned to eliminate duplicates Z: 12 7.515 2.049 0.288 0.374 0.818 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 19 15.303 2.003 0.403 0.494 0.889 0.556 CB 1.453 19 residues pruned to eliminate duplicates Z: 19 12.375 1.995 0.384 0.364 0.944 0.556 CB 1.295 19 residues pruned to eliminate duplicates Z: 13 11.095 1.997 0.348 0.429 0.917 0.667 N 1.397 13 residues pruned to eliminate duplicates Z: 20 11.274 1.961 0.359 0.378 0.895 0.368 CB 1.236 20 residues pruned to eliminate duplicates Z: 13 5.567 2.071 0.296 0.145 0.750 0.250 CB 1.238 13 residues pruned to eliminate duplicates Z: 15 5.874 2.026 0.264 0.137 0.714 0.286 CB 1.347 15 residues pruned to eliminate duplicates Z: 11 6.013 2.219 0.071 0.164 0.800 0.300 N 1.506 11 residues pruned to eliminate duplicates Z: 10 3.563 2.132 0.218 0.131 0.667 0.222 CB 1.088 10 residues pruned to eliminate duplicates Z: 23 7.682 1.851 0.230 0.374 0.818 0.318 CB 1.005 23 residues pruned to eliminate duplicates Z: 18 4.305 1.673 0.486 0.350 0.647 0.294 CB 0.764 34 residues pruned to eliminate duplicates Z: 7 5.277 1.776 0.061 0.655 1.000 0.500 N 0.990 7 residues pruned to eliminate duplicates Z: 13 7.373 1.659 0.123 0.679 1.000 0.667 CB 0.969 13 residues pruned to eliminate duplicates Z: 12 7.670 1.728 0.317 0.460 0.909 0.545 CB 1.166 12 residues pruned to eliminate duplicates Z: 12 4.953 1.658 0.087 0.485 0.909 0.455 CB 0.926 12 residues pruned to eliminate duplicates Z: 12 4.423 1.647 0.060 0.497 0.909 0.364 CB 0.843 12 residues pruned to eliminate duplicates Z: 14 5.074 1.603 0.051 0.416 1.000 0.462 CB 0.912 14 residues pruned to eliminate duplicates Z: 12 7.738 1.697 0.197 0.477 1.000 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 11 4.903 1.608 0.298 0.442 0.800 0.500 CB 0.985 11 residues pruned to eliminate duplicates Z: 12 7.306 1.693 0.232 0.583 0.909 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 11 5.994 1.748 0.152 0.511 0.800 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 7.350 1.733 0.151 0.478 0.909 0.727 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 12.836 1.950 0.599 0.749 1.000 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 7.612 1.895 0.069 0.757 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 11 8.648 1.798 0.454 0.599 0.900 0.600 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 9.371 2.060 0.237 0.847 1.000 1.000 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 9.630 1.990 0.412 0.677 1.000 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 9 11.347 1.895 0.456 0.528 1.000 0.375 CB 1.415 9 residues pruned to eliminate duplicates Z: 12 8.303 1.756 0.428 0.541 0.909 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 11 29.687 2.170 1.159 0.741 1.000 0.800 CB 1.616 12 residues pruned to eliminate duplicates Z: 10 27.758 2.188 1.048 0.841 1.000 0.667 CB 1.539 11 residues pruned to eliminate duplicates Z: 9 19.108 2.037 0.774 0.860 0.875 0.750 CB 1.572 9 residues pruned to eliminate duplicates Z: 10 20.012 2.088 0.729 0.646 0.889 0.444 CA 1.813 10 residues pruned to eliminate duplicates Z: 12 19.780 1.998 0.833 0.737 0.818 0.636 N 1.609 12 residues pruned to eliminate duplicates Z: 24 22.483 1.942 0.743 0.590 0.870 0.565 CB 1.462 24 residues pruned to eliminate duplicates Z: 15 14.562 1.961 0.659 0.675 0.857 0.714 CB 1.188 15 residues pruned to eliminate duplicates Z: 10 7.815 1.569 0.453 0.503 1.000 0.444 N 1.139 10 residues pruned to eliminate duplicates Z: 12 8.956 1.711 0.415 0.742 0.909 0.636 CB 0.988 12 residues pruned to eliminate duplicates Z: 10 8.921 1.667 0.403 0.676 0.889 0.444 N 1.217 10 residues pruned to eliminate duplicates Z: 15 17.180 1.717 0.727 0.719 0.929 0.714 CB 1.367 14 residues pruned to eliminate duplicates Z: 13 13.115 1.629 0.748 0.830 1.000 0.583 CB 1.000 13 residues pruned to eliminate duplicates Z: 16 12.847 1.650 0.597 0.596 0.933 0.467 CB 1.231 16 residues pruned to eliminate duplicates Z: 11 10.383 1.813 0.530 0.762 0.900 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 15 9.218 1.667 0.474 0.580 0.714 0.500 CB 1.300 15 residues pruned to eliminate duplicates Z: 14 13.542 1.723 0.554 0.642 0.923 0.462 N 1.331 14 residues pruned to eliminate duplicates Z: 11 10.803 1.790 0.413 0.691 1.000 0.800 CB 1.134 11 residues pruned to eliminate duplicates Z: 7 10.084 1.901 0.426 0.722 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 35 20.253 1.920 0.776 0.476 0.824 0.559 CB 1.267 68 residues pruned to eliminate duplicates Z: 9 11.225 1.891 0.393 0.737 1.000 0.750 CB 1.217 Z: 10 14.147 1.811 0.627 0.882 1.000 0.889 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 11.704 1.848 0.435 0.881 1.000 1.000 CB 1.130 9 residues pruned to eliminate duplicates Z: 11 8.596 1.795 0.504 0.549 0.900 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 9 10.208 1.884 0.236 0.719 1.000 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 12 9.077 1.817 0.336 0.855 0.909 0.727 CB 0.915 12 residues pruned to eliminate duplicates Z: 7 9.084 1.616 0.608 0.581 1.000 0.833 O 1.320 6 residues pruned to eliminate duplicates Z: 6 5.373 1.770 0.335 0.360 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 7 4.616 1.502 0.332 0.515 0.833 0.333 CA 1.114 7 residues pruned to eliminate duplicates Z: 7 3.307 1.826 0.027 0.341 1.000 0.667 CB 0.857 5 residues pruned to eliminate duplicates Z: 6 5.351 1.714 0.538 0.320 0.800 0.600 O 1.384 6 residues pruned to eliminate duplicates Z: 11 9.046 1.935 0.112 0.497 0.900 0.600 CB 1.481 9 residues pruned to eliminate duplicates Z: 6 5.216 1.521 0.354 0.616 0.800 0.600 CB 1.269 5 residues pruned to eliminate duplicates Z: 6 3.618 1.502 0.490 0.268 0.800 0.600 CA 1.177 6 residues pruned to eliminate duplicates Z: 13 10.162 1.852 0.354 0.398 0.917 0.667 CB 1.421 13 residues pruned to eliminate duplicates Z: 16 11.082 1.927 0.452 0.377 0.933 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 16 10.217 1.917 0.372 0.380 0.867 0.533 CB 1.315 16 residues pruned to eliminate duplicates Z: 20 11.299 1.810 0.422 0.333 0.842 0.632 N 1.436 25 residues pruned to eliminate duplicates Z: 8 4.736 1.593 0.159 0.537 0.857 0.714 N 1.091 8 residues pruned to eliminate duplicates Z: 17 12.532 1.893 0.372 0.397 0.938 0.688 CB 1.435 18 residues pruned to eliminate duplicates Z: 9 5.851 1.459 0.664 0.774 0.750 0.375 CB 0.892 Z: 9 6.974 1.497 0.455 0.834 0.875 0.625 CB 0.970 9 residues pruned to eliminate duplicates Z: 9 8.965 1.545 0.754 0.799 0.875 0.500 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 5.913 1.413 0.600 0.830 0.800 0.700 CB 0.777 11 residues pruned to eliminate duplicates Z: 6 4.752 1.517 0.707 0.417 0.800 0.400 CB 1.118 Z: 10 11.357 1.507 1.212 0.833 1.000 0.778 CB 0.852 12 residues pruned to eliminate duplicates Z: 6 6.984 1.424 0.758 0.508 1.000 0.400 C 1.238 6 residues pruned to eliminate duplicates Z: 6 4.753 1.764 0.744 0.507 1.000 0.800 CB 0.686 Z: 6 5.354 1.526 0.467 0.388 1.000 0.400 CA 1.203 Z: 6 3.150 1.605 0.608 0.245 0.600 0.600 O 1.221 Z: 6 2.990 1.106 1.439 0.348 0.800 0.800 N 0.731 Z: 6 3.683 1.329 0.447 0.381 1.000 0.400 O 0.972 Z: 16 20.279 2.021 0.502 0.775 0.867 0.733 CB 1.561 4 residues pruned to eliminate duplicates Z: 12 18.470 2.116 0.310 0.866 0.909 0.818 CB 1.618 12 residues pruned to eliminate duplicates Z: 55 24.796 1.878 0.729 0.630 0.796 0.463 CB 1.155 65 residues pruned to eliminate duplicates Z: 12 20.935 2.144 0.389 0.852 1.000 0.909 CB 1.568 Z: 12 24.597 2.156 0.505 0.839 1.000 0.727 CB 1.707 12 residues pruned to eliminate duplicates Z: 13 21.044 2.076 0.376 0.839 1.000 0.917 CB 1.588 12 residues pruned to eliminate duplicates Z: 13 25.005 2.107 0.584 0.846 1.000 0.833 CB 1.607 13 residues pruned to eliminate duplicates Z: 13 26.386 2.124 0.600 0.878 1.000 0.917 CB 1.627 13 residues pruned to eliminate duplicates Z: 14 20.536 2.026 0.289 0.895 1.000 0.923 CB 1.564 14 residues pruned to eliminate duplicates Z: 15 19.997 2.082 0.579 0.725 0.857 0.643 CB 1.548 15 residues pruned to eliminate duplicates Z: 12 22.597 2.209 0.356 0.897 1.000 1.000 CB 1.628 12 residues pruned to eliminate duplicates Z: 11 19.382 2.201 0.552 0.772 0.900 0.900 CB 1.567 11 residues pruned to eliminate duplicates Z: 21 14.685 1.898 0.441 0.507 0.900 0.700 CB 1.324 Z: 14 21.551 1.995 0.567 0.706 1.000 0.538 CB 1.585 14 residues pruned to eliminate duplicates Z: 51 24.597 1.934 0.546 0.502 0.860 0.560 CB 1.350 103 residues pruned to eliminate duplicates Z: 30 20.777 1.926 0.601 0.514 0.862 0.552 CB 1.432 Z: 8 12.045 2.035 0.541 0.484 0.857 0.857 N 1.723 5 residues pruned to eliminate duplicates Z: 6 9.584 1.873 0.372 0.672 1.000 0.800 CB 1.423 6 residues pruned to eliminate duplicates Z: 12 11.592 2.044 0.400 0.468 0.818 0.727 CB 1.542 8 residues pruned to eliminate duplicates Z: 6 7.614 2.101 0.441 0.503 0.800 0.000 CB 1.402 6 residues pruned to eliminate duplicates Z: 14 12.107 1.968 0.455 0.515 0.846 0.692 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 8.130 1.790 0.318 0.701 0.778 0.667 CB 1.229 Z: 10 6.592 1.806 0.445 0.623 0.889 0.556 CB 0.844 10 residues pruned to eliminate duplicates Z: 6 5.185 1.927 0.488 0.697 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 11 3.844 1.579 0.488 0.345 0.800 0.600 CB 0.765 11 residues pruned to eliminate duplicates Z: 13 3.437 1.719 0.141 0.283 0.833 0.417 CB 0.775 13 residues pruned to eliminate duplicates Z: 11 6.218 1.664 0.832 0.433 0.900 0.600 CB 0.768 11 residues pruned to eliminate duplicates Z: 9 5.424 1.771 0.639 0.721 0.625 0.375 CB 0.866 8 residues pruned to eliminate duplicates Z: 14 7.723 1.835 0.379 0.411 0.923 0.538 CB 1.006 12 residues pruned to eliminate duplicates Z: 22 12.974 2.028 0.548 0.342 0.810 0.333 CB 1.323 27 residues pruned to eliminate duplicates Z: 9 4.665 1.717 0.486 0.465 0.625 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 22 12.421 1.889 0.654 0.484 0.857 0.571 CB 1.029 22 residues pruned to eliminate duplicates Z: 22 12.719 1.943 0.700 0.514 0.762 0.524 CB 1.089 22 residues pruned to eliminate duplicates Z: 10 10.536 2.085 0.475 0.613 0.778 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 13 14.010 1.921 0.504 0.588 0.917 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 16 9.806 1.911 0.657 0.434 0.667 0.467 CB 1.284 16 residues pruned to eliminate duplicates Z: 26 12.825 1.967 0.605 0.415 0.800 0.480 CB 1.110 26 residues pruned to eliminate duplicates Z: 25 10.503 1.898 0.539 0.388 0.917 0.583 CB 0.901 25 residues pruned to eliminate duplicates Z: 24 13.938 1.977 0.469 0.443 0.913 0.522 CB 1.162 24 residues pruned to eliminate duplicates Z: 12 11.972 2.103 0.482 0.585 0.818 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 7 5.845 2.039 0.506 0.282 0.833 0.333 CB 1.193 Z: 6 8.126 2.115 0.619 0.593 0.800 0.400 CB 1.214 8 residues pruned to eliminate duplicates Z: 21 10.483 2.006 0.490 0.409 0.900 0.500 CB 0.959 26 residues pruned to eliminate duplicates Z: 10 3.442 1.388 0.732 0.222 0.889 0.333 N 0.744 8 residues pruned to eliminate duplicates Z: 7 3.643 1.352 0.240 0.669 0.833 0.333 O 0.911 Z: 8 8.335 1.660 0.333 0.833 1.000 1.000 CB 1.068 9 residues pruned to eliminate duplicates Z: 10 7.526 1.569 0.288 0.865 1.000 0.778 CB 0.909 10 residues pruned to eliminate duplicates Z: 11 6.015 1.509 0.247 0.818 1.000 0.600 CB 0.766 11 residues pruned to eliminate duplicates Z: 8 7.331 1.638 0.437 0.633 1.000 0.286 CB 1.039 8 residues pruned to eliminate duplicates Z: 10 6.757 1.679 0.255 0.528 0.889 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 7 3.811 1.501 0.461 0.481 0.833 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 10 5.581 1.545 0.608 0.681 0.778 0.556 CB 0.815 9 residues pruned to eliminate duplicates Z: 11 8.873 1.611 0.537 0.859 1.000 0.700 CB 0.834 11 residues pruned to eliminate duplicates Z: 13 7.099 1.597 0.483 0.691 0.750 0.417 CB 0.969 13 residues pruned to eliminate duplicates Z: 6 3.109 1.539 0.199 0.372 1.000 0.200 CB 0.864 6 residues pruned to eliminate duplicates Z: 8 5.352 1.587 0.556 0.618 0.857 0.857 CB 0.855 8 residues pruned to eliminate duplicates Z: 16 11.925 1.761 0.557 0.545 1.000 0.667 CB 1.074 18 residues pruned to eliminate duplicates Z: 23 22.164 1.958 0.391 0.922 1.000 0.864 CB 1.220 23 residues pruned to eliminate duplicates Z: 12 8.555 1.888 0.339 0.565 0.727 0.455 CB 1.316 12 residues pruned to eliminate duplicates Z: 9 10.244 1.917 0.428 0.564 0.875 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 11 7.829 1.804 0.397 0.575 0.900 0.700 CB 1.016 11 residues pruned to eliminate duplicates Z: 14 11.552 1.696 0.606 0.525 0.846 0.538 N 1.357 14 residues pruned to eliminate duplicates Z: 10 14.046 1.787 0.669 0.778 0.889 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 14 11.708 1.696 0.594 0.650 0.923 0.615 CA 1.132 14 residues pruned to eliminate duplicates Z: 19 21.343 1.959 0.612 0.853 0.889 0.833 CB 1.325 19 residues pruned to eliminate duplicates Z: 23 18.548 1.860 0.466 0.715 0.909 0.682 CB 1.313 23 residues pruned to eliminate duplicates Z: 18 21.905 2.000 0.387 0.888 0.941 0.882 CB 1.466 18 residues pruned to eliminate duplicates Z: 24 19.676 1.947 0.459 0.753 0.870 0.522 CB 1.326 24 residues pruned to eliminate duplicates Z: 15 24.476 2.030 0.862 0.852 0.929 0.857 CB 1.379 15 residues pruned to eliminate duplicates Z: 18 20.318 1.978 0.532 0.812 0.882 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 29 16.767 1.870 0.672 0.627 0.857 0.607 CB 1.050 29 residues pruned to eliminate duplicates Z: 20 26.583 1.984 0.810 0.784 0.947 0.684 CB 1.396 20 residues pruned to eliminate duplicates Z: 25 26.046 1.972 0.688 0.800 0.958 0.667 CB 1.281 25 residues pruned to eliminate duplicates Z: 20 14.220 1.955 0.649 0.619 0.789 0.368 CB 1.145 20 residues pruned to eliminate duplicates Z: 27 17.437 1.876 0.777 0.595 0.846 0.615 CB 1.108 27 residues pruned to eliminate duplicates Z: 27 19.499 1.868 0.575 0.702 0.885 0.615 CB 1.222 27 residues pruned to eliminate duplicates Z: 26 27.797 1.961 0.762 0.790 0.920 0.640 CB 1.355 26 residues pruned to eliminate duplicates Z: 26 15.329 1.924 0.641 0.650 0.840 0.640 CB 1.005 26 residues pruned to eliminate duplicates Z: 28 19.824 1.943 0.720 0.725 0.815 0.370 CB 1.144 28 residues pruned to eliminate duplicates Z: 14 12.013 2.041 0.789 0.702 0.769 0.462 CB 0.987 10 residues pruned to eliminate duplicates 6 1.917 1.296 0.551 0.162 0.600 0.200 CA 1.075 ? Z: 6 5.750 1.390 0.502 0.621 1.000 0.800 N 1.099 Z: 6 5.472 1.466 0.389 0.479 1.000 1.000 CA 1.228 7 residues pruned to eliminate duplicates Z: 17 11.591 1.609 0.624 0.783 0.938 0.875 CB 0.922 10 residues pruned to eliminate duplicates Z: 7 8.817 1.621 0.841 0.776 1.000 0.667 CB 0.945 7 residues pruned to eliminate duplicates Z: 14 10.788 1.536 0.946 0.767 0.769 0.462 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 12.948 1.485 0.815 0.877 1.000 0.750 CB 1.007 13 residues pruned to eliminate duplicates Z: 31 17.154 1.943 0.727 0.422 0.800 0.467 CB 1.266 49 residues pruned to eliminate duplicates Z: 29 21.746 2.077 0.712 0.482 0.821 0.464 CB 1.432 29 residues pruned to eliminate duplicates Z: 19 17.715 1.964 0.778 0.589 0.889 0.611 CB 1.235 Z: 8 6.514 1.564 0.719 0.400 0.857 0.429 CA 1.187 8 residues pruned to eliminate duplicates Z: 30 22.717 1.982 0.737 0.475 0.897 0.552 CB 1.402 49 residues pruned to eliminate duplicates Z: 19 15.478 1.921 0.661 0.472 0.778 0.667 CB 1.513 Z: 6 6.109 1.572 1.175 0.414 1.000 0.800 N 0.874 6 residues pruned to eliminate duplicates Z: 26 15.861 1.836 0.798 0.415 0.760 0.520 CB 1.382 45 residues pruned to eliminate duplicates Z: 9 8.062 1.950 0.340 0.405 0.875 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 8 7.245 1.629 0.355 0.490 1.000 0.714 N 1.254 8 residues pruned to eliminate duplicates Z: 17 7.477 1.817 0.441 0.327 0.750 0.375 CB 1.151 16 residues pruned to eliminate duplicates Z: 6 2.492 1.579 0.441 0.280 0.600 0.400 O 1.047 6 residues pruned to eliminate duplicates Z: 7 6.787 1.880 0.392 0.396 0.833 0.500 CB 1.418 7 residues pruned to eliminate duplicates Z: 12 5.411 1.735 0.375 0.411 0.727 0.273 CB 1.032 12 residues pruned to eliminate duplicates Z: 18 5.455 1.871 0.192 0.294 0.647 0.471 CB 1.155 19 residues pruned to eliminate duplicates Z: 6 4.009 1.657 0.278 0.642 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 22 10.409 1.903 0.206 0.364 0.857 0.333 CB 1.337 22 residues pruned to eliminate duplicates Z: 9 6.971 1.728 0.197 0.454 0.875 0.625 CA 1.427 9 residues pruned to eliminate duplicates Z: 14 7.820 1.777 0.299 0.435 0.769 0.231 CB 1.307 14 residues pruned to eliminate duplicates Z: 10 7.258 1.847 0.144 0.473 0.889 0.444 CB 1.324 11 residues pruned to eliminate duplicates 443 residues left after pruning, divided into chains as follows: A: 22 B: 9 C: 10 D: 7 E: 6 F: 7 G: 7 H: 7 I: 6 J: 10 K: 21 L: 10 M: 11 N: 6 O: 13 P: 10 Q: 12 R: 9 S: 10 T: 15 U: 7 V: 12 W: 18 X: 14 Y: 6 Z: 37 Z: 87 Z: 7 Z: 14 Z: 12 Z: 21 CC for partial structure against native data = 21.18 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.725, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.723, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.722, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.719, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3234 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 719 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 24.610 2.143 0.823 0.841 0.824 0.471 CB 1.384 B: 18 28.882 2.151 0.848 0.892 0.941 0.706 CB 1.345 18 residues pruned to eliminate duplicates C: 19 30.570 2.039 0.924 0.874 1.000 0.889 CB 1.336 18 residues pruned to eliminate duplicates D: 17 21.854 1.958 0.725 0.883 0.938 0.688 CB 1.248 E: 12 18.556 1.991 0.607 0.887 1.000 0.818 CB 1.261 F: 15 25.860 2.053 0.646 0.868 1.000 0.786 CA 1.496 15 residues pruned to eliminate duplicates G: 22 11.299 1.982 0.463 0.437 0.810 0.429 CB 1.122 H: 11 20.827 2.099 0.554 0.745 1.000 0.800 CA 1.622 12 residues pruned to eliminate duplicates I: 11 32.766 2.019 1.369 0.842 1.000 0.700 N 1.614 11 residues pruned to eliminate duplicates J: 10 9.846 2.015 0.514 0.517 1.000 0.444 CB 1.058 K: 10 8.134 2.133 0.224 0.849 1.000 0.778 CB 0.770 L: 11 11.216 1.984 0.744 0.523 0.700 0.500 CB 1.431 M: 22 17.449 2.057 0.459 0.583 0.952 0.524 CB 1.230 22 residues pruned to eliminate duplicates N: 23 29.219 1.994 0.740 0.877 0.955 0.682 CB 1.366 17 residues pruned to eliminate duplicates 8 1.984 2.047 0.349 0.211 0.714 0.571 CB 0.535 ? O: 11 17.558 1.956 0.943 0.755 0.800 0.500 N 1.455 11 residues pruned to eliminate duplicates P: 7 7.613 1.437 0.638 0.767 1.000 0.500 CA 1.042 Q: 7 7.826 2.052 0.442 0.498 1.000 0.500 CB 1.082 7 residues pruned to eliminate duplicates R: 18 29.771 1.975 0.715 0.890 1.000 0.824 CB 1.533 18 residues pruned to eliminate duplicates S: 11 12.355 1.850 0.433 0.838 1.000 0.600 CB 1.102 T: 11 10.670 1.872 0.989 0.749 0.700 0.400 N 1.037 11 residues pruned to eliminate duplicates U: 15 15.562 1.947 0.322 0.896 0.929 0.929 CB 1.246 V: 17 26.353 1.977 0.850 0.867 0.938 0.750 CB 1.406 17 residues pruned to eliminate duplicates W: 10 6.349 2.019 0.310 0.211 0.778 0.333 CB 1.446 10 residues pruned to eliminate duplicates X: 11 3.993 1.761 0.697 0.108 0.700 0.200 CB 0.992 Y: 11 14.535 1.678 0.460 0.866 1.000 0.800 CB 1.374 Z: 9 8.197 1.850 0.493 0.499 0.875 0.375 CB 1.200 7 residues pruned to eliminate duplicates 7 1.866 1.666 0.308 0.845 1.000 1.000 CB 0.260 ? Z: 8 6.762 1.993 0.156 0.566 0.714 0.429 CB 1.456 Z: 15 9.238 1.743 0.575 0.827 0.714 0.571 CB 0.949 11 residues pruned to eliminate duplicates Z: 13 21.216 2.017 0.822 0.744 0.917 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 10 11.816 1.832 0.536 0.823 0.889 0.778 CB 1.191 10 residues pruned to eliminate duplicates Z: 13 26.711 1.905 1.076 0.885 1.000 0.750 N 1.407 Z: 11 9.652 2.048 0.456 0.426 0.800 0.400 CB 1.382 Z: 17 33.118 2.165 0.844 0.874 0.938 0.750 CB 1.610 17 residues pruned to eliminate duplicates Z: 10 9.130 2.015 0.486 0.538 1.000 0.667 CB 0.979 10 residues pruned to eliminate duplicates Z: 40 24.345 2.158 0.693 0.580 0.769 0.436 CB 1.285 31 residues pruned to eliminate duplicates Z: 18 16.714 1.889 0.369 0.893 0.941 0.882 CB 1.195 15 residues pruned to eliminate duplicates Z: 21 25.780 2.031 0.627 0.878 0.900 0.650 CB 1.407 21 residues pruned to eliminate duplicates Z: 18 10.280 1.797 0.447 0.398 0.824 0.529 N 1.297 11 residues pruned to eliminate duplicates Z: 6 6.053 1.462 0.700 0.538 1.000 0.600 N 1.049 Z: 10 15.024 2.091 0.698 0.526 1.000 0.778 CB 1.375 10 residues pruned to eliminate duplicates Z: 29 26.006 2.073 0.536 0.703 0.929 0.643 CB 1.381 29 residues pruned to eliminate duplicates Z: 8 7.423 1.818 1.075 0.410 0.571 0.429 N 1.430 Z: 10 4.935 1.549 0.482 0.817 1.000 0.667 CB 0.544 Z: 10 6.432 1.440 0.515 0.853 1.000 0.778 CB 0.727 10 residues pruned to eliminate duplicates Z: 8 6.043 1.994 0.448 0.578 0.857 0.571 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 13.736 1.689 0.877 0.793 1.000 0.800 O 1.499 Z: 7 2.585 1.695 0.803 0.817 1.000 0.667 CB 0.262 Z: 11 6.461 1.693 0.618 0.545 0.700 0.400 CB 1.019 11 residues pruned to eliminate duplicates Z: 7 4.168 1.791 0.111 0.468 0.667 0.500 CB 1.325 Z: 13 17.397 1.717 0.835 0.824 0.917 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 13 6.733 1.874 0.273 0.461 0.667 0.417 CB 1.271 Z: 9 8.390 1.898 0.345 0.531 0.750 0.500 N 1.503 8 residues pruned to eliminate duplicates Z: 13 12.866 1.771 0.922 0.708 0.833 0.583 CB 1.084 13 residues pruned to eliminate duplicates Z: 21 11.197 2.042 0.275 0.484 0.750 0.350 CB 1.304 21 residues pruned to eliminate duplicates Z: 6 4.862 1.333 0.918 0.786 1.000 0.800 O 0.661 Z: 8 6.018 1.859 0.335 0.559 0.714 0.571 N 1.212 8 residues pruned to eliminate duplicates Z: 9 13.290 1.846 0.484 0.845 1.000 0.875 CB 1.275 9 residues pruned to eliminate duplicates Z: 22 26.086 1.970 0.604 0.871 0.905 0.714 CB 1.452 22 residues pruned to eliminate duplicates Z: 20 19.463 1.814 0.579 0.824 0.895 0.737 CB 1.316 16 residues pruned to eliminate duplicates Z: 6 8.878 2.021 0.821 0.733 1.000 0.800 CB 0.875 Z: 22 28.066 2.026 0.709 0.844 0.952 0.667 CB 1.382 22 residues pruned to eliminate duplicates Z: 6 2.866 1.867 0.657 0.858 1.000 0.600 CB 0.305 6 residues pruned to eliminate duplicates Z: 8 5.658 1.883 0.222 0.422 0.714 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 15 21.874 1.847 1.011 0.832 0.929 0.857 CB 1.273 15 residues pruned to eliminate duplicates Z: 10 4.605 1.472 0.419 0.824 1.000 0.556 CB 0.555 10 residues pruned to eliminate duplicates Z: 8 9.269 2.100 0.432 0.911 1.000 1.000 CB 0.826 11 residues pruned to eliminate duplicates Z: 7 7.924 1.758 0.743 0.710 0.833 0.500 CB 1.047 Z: 13 20.756 1.883 0.611 0.869 1.000 0.833 CB 1.442 Z: 18 23.011 1.900 0.673 0.900 1.000 0.882 CB 1.254 19 residues pruned to eliminate duplicates Z: 17 8.695 1.804 0.561 0.299 0.875 0.438 CB 1.104 13 residues pruned to eliminate duplicates Z: 11 17.913 2.036 0.366 0.887 1.000 0.900 CB 1.469 11 residues pruned to eliminate duplicates Z: 20 20.863 2.163 0.655 0.660 0.947 0.789 CB 1.217 20 residues pruned to eliminate duplicates Z: 6 2.468 1.693 0.147 0.315 0.600 0.400 CB 1.162 Z: 14 22.413 1.864 0.786 0.847 0.923 0.462 CB 1.502 13 residues pruned to eliminate duplicates Z: 8 9.455 1.858 0.416 0.530 1.000 0.571 CB 1.319 Z: 12 14.122 1.760 0.747 0.859 1.000 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 9 4.366 1.891 0.779 0.411 0.750 0.375 CB 0.671 7 residues pruned to eliminate duplicates Z: 24 15.762 1.741 0.755 0.489 0.826 0.478 CB 1.317 Z: 26 11.764 1.814 0.426 0.381 0.840 0.480 CB 1.229 36 residues pruned to eliminate duplicates Z: 21 21.302 1.994 0.614 0.887 1.000 0.800 CB 1.066 21 residues pruned to eliminate duplicates Z: 12 7.010 1.851 -0.052 0.526 0.818 0.455 CB 1.434 Z: 9 12.080 1.904 0.988 0.863 1.000 0.750 CB 0.828 9 residues pruned to eliminate duplicates Z: 31 22.428 1.870 0.738 0.582 0.933 0.533 CB 1.248 31 residues pruned to eliminate duplicates Z: 19 8.128 1.836 0.320 0.383 0.889 0.556 CB 1.007 24 residues pruned to eliminate duplicates Z: 6 9.741 1.718 0.917 0.765 1.000 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 22 28.384 2.027 0.833 0.875 0.905 0.667 CB 1.340 22 residues pruned to eliminate duplicates Z: 8 3.682 1.677 0.399 0.264 0.714 0.429 CB 1.086 Z: 6 2.982 1.897 0.125 0.322 0.600 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 6 9.791 1.913 0.495 0.821 1.000 0.800 CB 1.159 5 residues pruned to eliminate duplicates Z: 16 9.006 1.876 0.417 0.859 0.933 0.800 CB 0.690 15 residues pruned to eliminate duplicates Z: 12 14.640 1.907 0.464 0.863 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 7 3.808 1.561 0.422 0.823 1.000 0.833 CB 0.529 Z: 7 4.232 1.825 0.229 0.545 0.667 0.667 CB 1.105 Z: 6 6.698 1.712 0.491 0.710 1.000 0.600 CB 0.970 Z: 7 6.423 1.684 0.494 0.663 1.000 0.500 CB 0.896 6 residues pruned to eliminate duplicates Z: 15 15.937 1.847 0.400 0.783 1.000 0.857 CB 1.284 15 residues pruned to eliminate duplicates Z: 8 10.028 1.852 0.671 0.857 0.857 0.286 CB 1.053 8 residues pruned to eliminate duplicates Z: 18 9.744 1.718 0.645 0.808 0.647 0.471 CB 0.988 18 residues pruned to eliminate duplicates Z: 10 7.752 1.765 0.545 0.406 0.889 0.444 CB 1.176 9 residues pruned to eliminate duplicates Z: 8 4.550 1.594 0.543 0.651 0.714 0.571 CB 0.850 Z: 11 8.989 1.691 0.333 0.764 0.800 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 3.841 1.582 0.524 0.342 0.667 0.333 CB 0.819 Z: 12 10.333 1.738 0.342 0.521 1.000 0.636 CB 1.308 14 residues pruned to eliminate duplicates Z: 11 16.121 2.045 0.658 0.470 1.000 0.800 CB 1.549 13 residues pruned to eliminate duplicates Z: 9 7.992 1.671 0.546 0.494 0.875 0.625 CB 1.257 Z: 9 4.972 1.879 0.124 0.396 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 5.546 1.612 0.684 0.823 0.600 0.600 CB 1.151 Z: 20 13.900 1.992 0.409 0.409 0.842 0.421 CB 1.484 26 residues pruned to eliminate duplicates Z: 10 2.549 1.614 0.034 0.236 0.667 0.444 N 1.037 Z: 8 5.840 1.754 0.519 0.467 0.714 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 18 28.784 2.110 0.652 0.895 1.000 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 9 9.731 1.443 0.864 0.839 0.875 0.625 CB 1.091 Z: 9 6.834 1.931 0.057 0.461 0.875 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 8 6.633 1.983 0.285 0.757 0.857 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 6 6.632 1.748 0.964 0.484 0.600 0.600 O 1.464 Z: 20 17.818 1.960 0.575 0.825 0.895 0.737 CB 1.117 20 residues pruned to eliminate duplicates Z: 8 9.279 1.809 0.657 0.535 1.000 0.714 CB 1.130 Z: 6 3.257 2.034 0.298 0.444 0.800 0.400 CB 0.731 Z: 6 8.936 1.748 0.283 0.632 1.000 0.800 CB 1.574 6 residues pruned to eliminate duplicates Z: 15 11.817 2.130 0.684 0.260 0.929 0.286 CB 1.247 39 residues pruned to eliminate duplicates Z: 16 9.049 1.862 0.441 0.330 0.733 0.400 CB 1.430 16 residues pruned to eliminate duplicates Z: 8 5.742 1.534 0.127 0.646 1.000 0.714 CB 1.096 Z: 7 3.907 1.563 0.872 0.456 0.500 0.333 N 1.140 Z: 6 5.479 1.586 0.291 0.702 1.000 0.800 N 0.995 Z: 11 7.451 1.697 0.297 0.528 0.800 0.500 CB 1.302 Z: 15 18.411 1.817 0.590 0.844 0.929 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 10 8.094 1.672 0.588 0.356 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 16 13.537 1.863 0.698 0.639 0.800 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 6 6.212 1.814 0.512 0.801 0.800 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 11 12.422 1.684 0.419 0.818 1.000 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 10 4.929 1.884 -0.015 0.831 1.000 0.889 CB 0.665 11 residues pruned to eliminate duplicates Z: 16 27.245 2.144 0.778 0.884 1.000 0.933 CB 1.334 16 residues pruned to eliminate duplicates Z: 7 6.644 1.761 0.296 0.619 0.833 0.667 N 1.274 7 residues pruned to eliminate duplicates Z: 11 14.579 1.907 0.537 0.763 1.000 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 8 15.248 1.905 0.621 0.847 1.000 0.857 CB 1.385 8 residues pruned to eliminate duplicates Z: 6 4.853 1.302 0.691 0.801 0.800 0.800 N 0.947 Z: 13 10.165 1.830 0.392 0.473 0.917 0.833 N 1.291 13 residues pruned to eliminate duplicates Z: 13 6.990 1.766 0.483 0.280 0.833 0.333 CB 1.186 13 residues pruned to eliminate duplicates Z: 23 12.891 1.980 0.546 0.434 0.864 0.500 CB 1.113 34 residues pruned to eliminate duplicates Z: 12 8.325 1.764 0.907 0.793 0.909 0.909 CB 0.635 Z: 13 15.272 1.689 0.550 0.810 1.000 0.917 CB 1.286 13 residues pruned to eliminate duplicates Z: 8 6.704 1.775 0.794 0.751 0.714 0.429 CB 0.891 8 residues pruned to eliminate duplicates Z: 9 10.247 1.725 0.910 0.715 0.750 0.375 CB 1.206 6 residues pruned to eliminate duplicates 6 1.480 1.756 -0.499 0.570 0.800 0.200 CB 0.879 ? Z: 17 17.184 2.026 0.539 0.869 0.938 0.750 CB 1.074 17 residues pruned to eliminate duplicates 6 1.865 1.483 0.072 0.334 0.600 0.600 CB 1.049 ? Z: 10 19.539 2.085 0.792 0.913 1.000 1.000 CB 1.234 10 residues pruned to eliminate duplicates Z: 19 11.777 2.185 0.455 0.324 0.833 0.500 CB 1.272 19 residues pruned to eliminate duplicates Z: 19 28.592 2.060 0.711 0.877 1.000 0.889 CB 1.388 19 residues pruned to eliminate duplicates Z: 17 7.626 1.808 0.513 0.579 0.875 0.562 CB 0.738 11 residues pruned to eliminate duplicates Z: 8 4.770 1.601 0.159 0.779 1.000 0.857 CB 0.760 Z: 9 8.052 1.836 0.515 0.456 0.875 0.500 N 1.223 9 residues pruned to eliminate duplicates Z: 13 22.055 2.012 0.443 0.898 1.000 0.917 CB 1.569 13 residues pruned to eliminate duplicates Z: 8 3.962 1.724 0.549 0.213 0.714 0.286 CB 1.101 Z: 6 4.102 1.562 0.261 0.488 0.800 0.400 N 1.178 Z: 9 7.331 1.895 0.627 0.866 0.875 0.750 CB 0.704 9 residues pruned to eliminate duplicates Z: 10 7.724 2.038 0.182 0.383 0.889 0.444 CB 1.361 Z: 8 5.417 1.387 0.675 0.862 1.000 0.429 CB 0.647 Z: 13 19.525 2.001 0.505 0.838 1.000 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 8.845 1.815 0.345 0.555 0.889 0.667 CB 1.288 Z: 7 2.642 1.695 -0.164 0.456 0.667 0.500 CB 1.194 Z: 10 7.495 1.719 0.505 0.856 0.889 0.778 CB 0.801 10 residues pruned to eliminate duplicates Z: 11 10.411 1.646 0.761 0.862 0.800 0.600 CB 1.042 9 residues pruned to eliminate duplicates Z: 9 7.836 1.820 0.167 0.596 0.875 0.625 N 1.360 Z: 11 11.529 1.721 0.342 0.785 0.900 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 6 3.068 1.766 0.933 0.452 0.600 0.400 CB 0.703 4 residues pruned to eliminate duplicates Z: 7 4.107 1.293 0.377 0.666 0.833 0.333 CB 0.969 Z: 12 8.085 1.627 0.363 0.753 0.909 0.727 CB 0.965 Z: 10 6.969 1.619 0.315 0.523 0.889 0.444 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 4.972 1.677 0.359 0.485 0.833 0.333 CB 1.085 Z: 7 4.182 1.950 -0.082 0.522 0.833 0.833 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 2.582 1.401 0.539 0.408 0.714 0.429 CB 0.698 Z: 7 5.231 1.360 0.500 0.603 0.833 0.500 N 1.139 Z: 10 9.517 1.610 0.274 0.858 1.000 0.556 CB 1.139 Z: 7 4.411 1.797 0.501 0.613 0.500 0.333 N 1.200 Z: 14 10.553 1.912 0.404 0.529 0.923 0.462 CB 1.148 11 residues pruned to eliminate duplicates Z: 12 12.913 1.667 0.578 0.781 0.909 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 12 6.431 1.653 0.664 0.412 0.818 0.455 CB 0.944 7 residues pruned to eliminate duplicates Z: 8 11.510 1.697 0.598 0.874 1.000 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 3.899 1.308 0.411 0.360 0.833 0.500 C 1.204 Z: 7 5.810 1.719 0.033 0.676 0.833 0.667 N 1.363 Z: 22 19.223 1.658 0.676 0.824 0.952 0.714 CB 1.197 18 residues pruned to eliminate duplicates Z: 9 4.174 1.497 0.049 0.528 0.875 0.625 CB 1.045 Z: 9 9.539 1.617 0.129 0.837 1.000 0.875 O 1.381 9 residues pruned to eliminate duplicates Z: 7 2.212 1.551 0.415 0.726 0.667 0.333 CB 0.504 7 residues pruned to eliminate duplicates Z: 12 5.779 1.311 0.151 0.677 0.909 0.727 CA 1.079 Z: 9 8.483 1.721 0.653 0.360 0.875 0.500 CA 1.401 9 residues pruned to eliminate duplicates Z: 6 4.245 1.724 0.716 0.363 0.600 0.400 CB 1.239 Z: 7 8.039 1.398 1.170 0.416 1.000 0.667 N 1.181 Z: 15 9.886 1.813 0.468 0.451 0.857 0.357 CB 1.218 10 residues pruned to eliminate duplicates Z: 6 3.998 1.727 0.542 0.798 1.000 0.600 CB 0.517 Z: 15 14.623 1.652 0.641 0.888 0.929 0.786 CB 1.119 11 residues pruned to eliminate duplicates Z: 13 11.457 1.892 0.678 0.434 0.833 0.667 CB 1.338 15 residues pruned to eliminate duplicates Z: 6 5.702 1.411 1.071 0.467 1.000 0.600 N 0.903 Z: 18 26.122 1.991 0.741 0.822 1.000 0.647 CB 1.382 18 residues pruned to eliminate duplicates Z: 22 20.345 1.789 0.655 0.878 0.952 0.810 CB 1.143 22 residues pruned to eliminate duplicates Z: 9 2.622 1.728 0.302 0.162 0.625 0.375 CB 0.996 9 residues pruned to eliminate duplicates Z: 10 5.890 1.471 0.319 0.758 0.889 0.667 CB 0.905 10 residues pruned to eliminate duplicates Z: 7 6.199 1.535 -0.007 0.767 1.000 0.833 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 4.384 1.635 0.588 0.881 1.000 0.800 CB 0.547 5 residues pruned to eliminate duplicates Z: 9 7.157 1.729 0.194 0.598 1.000 0.875 CB 1.116 9 residues pruned to eliminate duplicates 6 1.955 1.479 0.343 0.224 0.600 0.600 CB 1.013 ? Z: 16 10.780 1.896 0.618 0.616 0.867 0.733 CB 0.938 19 residues pruned to eliminate duplicates Z: 8 9.170 1.990 0.265 0.578 0.857 0.571 CA 1.489 8 residues pruned to eliminate duplicates Z: 11 2.170 1.781 0.367 0.267 0.400 0.300 CB 0.918 6 1.895 1.355 0.148 0.288 0.800 0.600 N 0.864 ? Z: 8 10.738 1.859 0.555 0.604 0.857 0.571 CA 1.484 Z: 7 5.502 1.488 0.798 0.774 0.667 0.167 CB 0.989 7 residues pruned to eliminate duplicates Z: 6 2.457 1.556 0.212 0.436 0.800 0.200 N 0.777 Z: 12 6.331 1.644 0.159 0.697 0.818 0.636 CB 1.023 12 residues pruned to eliminate duplicates Z: 7 3.599 1.759 0.170 0.329 0.667 0.500 N 1.291 Z: 8 2.457 1.472 0.052 0.786 1.000 0.571 CB 0.466 Z: 8 3.467 1.720 0.330 0.538 0.714 0.571 CB 0.772 Z: 20 10.564 1.830 0.446 0.392 0.895 0.526 CB 1.147 20 residues pruned to eliminate duplicates Z: 19 16.488 1.803 0.313 0.897 1.000 0.944 CB 1.175 19 residues pruned to eliminate duplicates Z: 11 8.918 1.554 0.590 0.740 1.000 0.500 CB 0.921 10 residues pruned to eliminate duplicates Z: 8 3.030 1.850 0.392 0.225 0.714 0.571 CB 0.859 7 1.317 1.284 -0.203 0.289 0.667 0.333 CB 1.000 ? Z: 6 10.555 1.715 0.441 0.858 1.000 1.000 N 1.406 6 residues pruned to eliminate duplicates Z: 14 10.001 1.557 0.376 0.841 1.000 0.615 CB 0.965 12 residues pruned to eliminate duplicates Z: 6 3.049 1.465 0.228 0.460 0.800 0.400 CB 0.987 Z: 7 4.275 1.566 0.212 0.718 1.000 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 6 6.520 1.560 0.958 0.780 1.000 0.800 CB 0.746 6 residues pruned to eliminate duplicates Z: 7 8.313 1.465 0.761 0.846 1.000 0.833 N 0.977 7 residues pruned to eliminate duplicates Z: 11 7.907 1.530 0.262 0.851 1.000 1.000 CB 0.958 8 residues pruned to eliminate duplicates Z: 11 11.806 1.732 0.683 0.746 1.000 0.700 CB 1.028 11 residues pruned to eliminate duplicates Z: 7 2.615 1.696 0.049 0.560 0.833 0.833 CB 0.679 Z: 6 3.054 1.630 0.301 0.444 0.800 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 19 16.765 1.871 0.373 0.848 0.944 0.889 CB 1.209 19 residues pruned to eliminate duplicates Z: 15 14.116 2.105 0.351 0.423 0.929 0.643 CB 1.548 25 residues pruned to eliminate duplicates Z: 6 4.208 1.909 0.049 0.808 1.000 1.000 CB 0.719 4 residues pruned to eliminate duplicates Z: 13 3.783 1.439 0.269 0.289 0.750 0.250 N 1.010 Z: 9 5.760 1.741 0.602 0.583 0.875 0.625 CB 0.770 10 residues pruned to eliminate duplicates Z: 18 12.179 1.828 0.372 0.517 0.824 0.647 CB 1.407 20 residues pruned to eliminate duplicates Z: 6 3.085 1.654 0.233 0.338 0.800 0.600 CB 1.009 Z: 7 5.366 1.654 0.045 0.790 1.000 0.500 CB 0.983 Z: 7 6.594 1.599 0.639 0.546 0.833 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 7 4.464 1.793 0.883 0.722 1.000 0.833 CB 0.442 7 residues pruned to eliminate duplicates Z: 9 3.811 1.404 0.731 0.459 0.750 0.250 CB 0.771 9 residues pruned to eliminate duplicates Z: 16 13.464 1.642 0.826 0.748 0.867 0.467 CB 1.072 26 residues pruned to eliminate duplicates 6 1.919 1.351 0.323 0.323 0.600 0.400 CB 0.973 ? Z: 14 6.956 1.444 0.618 0.514 0.769 0.538 CB 1.059 14 residues pruned to eliminate duplicates Z: 19 27.780 1.891 0.888 0.888 1.000 0.611 CB 1.322 19 residues pruned to eliminate duplicates Z: 10 4.351 1.383 0.278 0.452 0.889 0.667 CB 0.969 9 residues pruned to eliminate duplicates Z: 13 10.195 1.624 0.561 0.853 1.000 0.583 CB 0.858 13 residues pruned to eliminate duplicates Z: 8 2.045 1.363 0.519 0.212 0.714 0.429 CB 0.734 7 1.750 1.213 0.283 0.249 0.833 0.333 N 0.736 ? Z: 6 3.328 1.563 -0.044 0.727 1.000 0.600 CB 0.812 6 residues pruned to eliminate duplicates Z: 9 3.970 1.747 -0.165 0.800 0.875 0.750 CB 0.846 9 residues pruned to eliminate duplicates Z: 14 26.496 2.022 1.011 0.819 1.000 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 11 9.145 1.719 0.438 0.626 0.800 0.600 N 1.298 11 residues pruned to eliminate duplicates Z: 9 9.229 1.752 0.324 0.649 1.000 0.625 CB 1.225 14 residues pruned to eliminate duplicates Z: 8 3.862 1.503 0.507 0.366 0.714 0.571 CB 1.042 Z: 11 6.196 1.645 0.559 0.462 1.000 0.500 CB 0.794 11 residues pruned to eliminate duplicates Z: 17 6.772 1.811 0.442 0.217 0.750 0.312 CB 1.205 15 residues pruned to eliminate duplicates Z: 6 2.666 1.544 0.184 0.295 0.800 0.600 CB 1.026 Z: 6 5.530 1.499 0.362 0.748 1.000 0.800 CB 0.971 Z: 6 2.774 1.575 0.270 0.356 0.600 0.400 O 1.209 Z: 9 3.426 1.495 0.643 0.285 0.625 0.250 N 1.005 9 residues pruned to eliminate duplicates Z: 14 13.505 1.896 0.241 0.849 0.923 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 12 13.769 1.890 0.708 0.750 0.818 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 9 5.029 1.608 0.502 0.371 0.875 0.375 CB 0.966 Z: 11 14.822 1.968 0.477 0.812 1.000 0.900 CB 1.230 11 residues pruned to eliminate duplicates Z: 6 4.993 1.394 0.900 0.384 1.000 0.600 C 0.954 Z: 6 2.200 1.336 -0.061 0.457 0.800 0.400 N 1.023 Z: 7 5.520 1.437 0.581 0.792 0.833 0.333 CB 0.921 5 residues pruned to eliminate duplicates Z: 7 7.261 1.880 1.002 0.552 0.833 0.333 CB 0.898 7 residues pruned to eliminate duplicates Z: 6 2.971 1.687 0.705 0.426 0.600 0.400 CB 0.831 4 residues pruned to eliminate duplicates Z: 6 5.150 1.574 0.282 0.644 1.000 0.800 CB 0.998 Z: 21 20.468 1.826 0.560 0.887 0.950 0.750 CB 1.219 21 residues pruned to eliminate duplicates Z: 7 3.264 1.568 0.113 0.216 0.833 0.500 CB 1.279 Z: 10 3.189 1.662 0.461 0.174 0.556 0.333 N 1.170 8 residues pruned to eliminate duplicates Z: 7 2.286 1.330 0.332 0.414 0.667 0.333 N 0.864 6 1.410 1.216 0.690 0.217 0.600 0.000 CB 0.714 ? Z: 7 7.284 1.579 0.114 0.859 1.000 0.667 CA 1.244 7 residues pruned to eliminate duplicates Z: 16 15.586 1.763 0.786 0.600 0.933 0.667 CB 1.245 16 residues pruned to eliminate duplicates 6 1.735 1.366 0.378 0.526 0.600 0.600 CB 0.669 ? Z: 7 6.116 1.732 0.621 0.530 0.833 0.667 CB 1.036 Z: 8 4.688 1.476 0.925 0.240 0.857 0.286 N 0.983 Z: 7 3.210 1.458 0.276 0.384 1.000 0.500 CB 0.797 Z: 6 2.298 1.258 0.988 0.438 0.600 0.400 CA 0.730 Z: 9 3.055 1.447 0.590 0.302 0.625 0.375 CB 0.936 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.218 1.864 0.485 0.478 0.800 0.400 N 1.283 7 residues pruned to eliminate duplicates Z: 20 28.865 2.089 0.667 0.863 0.947 0.737 CB 1.473 19 residues pruned to eliminate duplicates Z: 19 24.713 2.017 0.622 0.879 0.944 0.778 CA 1.367 19 residues pruned to eliminate duplicates Z: 24 23.735 1.973 0.640 0.641 0.913 0.522 CA 1.469 24 residues pruned to eliminate duplicates Z: 21 26.870 2.019 0.717 0.684 1.000 0.450 CA 1.465 21 residues pruned to eliminate duplicates Z: 24 23.982 1.924 0.747 0.626 0.957 0.609 CB 1.381 24 residues pruned to eliminate duplicates Z: 20 27.635 2.063 0.744 0.760 0.947 0.526 CB 1.477 20 residues pruned to eliminate duplicates Z: 27 28.583 1.940 0.723 0.729 1.000 0.654 CB 1.365 27 residues pruned to eliminate duplicates Z: 17 22.680 2.034 0.636 0.791 0.938 0.625 CB 1.407 17 residues pruned to eliminate duplicates Z: 25 23.269 1.970 0.600 0.726 0.917 0.625 CB 1.340 25 residues pruned to eliminate duplicates Z: 18 20.826 2.015 0.753 0.648 0.882 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 19 34.708 2.099 0.895 0.813 1.000 0.500 CB 1.567 19 residues pruned to eliminate duplicates Z: 18 24.600 2.001 0.671 0.829 0.941 0.647 CB 1.426 18 residues pruned to eliminate duplicates Z: 19 28.830 1.996 0.762 0.871 1.000 0.667 CB 1.410 19 residues pruned to eliminate duplicates Z: 17 27.318 2.047 0.740 0.854 0.938 0.625 CB 1.511 17 residues pruned to eliminate duplicates Z: 22 31.273 2.041 0.803 0.874 0.857 0.476 CB 1.574 22 residues pruned to eliminate duplicates Z: 23 34.898 2.045 0.804 0.858 1.000 0.727 CB 1.485 23 residues pruned to eliminate duplicates Z: 23 28.920 1.986 0.827 0.836 0.955 0.545 CB 1.332 23 residues pruned to eliminate duplicates Z: 18 27.465 2.009 0.918 0.806 0.882 0.588 CB 1.500 18 residues pruned to eliminate duplicates Z: 7 5.837 1.567 0.273 0.633 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 8 7.492 1.541 0.453 0.604 1.000 0.714 O 1.145 8 residues pruned to eliminate duplicates Z: 7 6.163 1.619 0.130 0.612 1.000 0.833 O 1.237 7 residues pruned to eliminate duplicates Z: 7 5.050 1.634 0.286 0.615 0.833 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 6.548 1.596 0.465 0.564 0.857 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 8 8.196 1.547 0.453 0.779 1.000 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 4.058 1.718 -0.113 0.581 0.833 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 5.999 1.861 0.481 0.370 0.800 0.400 N 1.399 6 residues pruned to eliminate duplicates Z: 7 5.701 1.949 1.068 0.512 0.667 0.500 N 0.856 7 residues pruned to eliminate duplicates Z: 7 10.180 1.873 0.872 0.656 0.833 0.667 N 1.231 7 residues pruned to eliminate duplicates Z: 6 4.700 1.514 0.205 0.609 0.800 0.600 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 2.263 1.231 -0.004 0.477 1.000 0.400 O 0.845 4 residues pruned to eliminate duplicates Z: 19 17.944 1.777 0.377 0.874 0.944 0.778 CB 1.332 19 residues pruned to eliminate duplicates Z: 18 16.029 1.869 0.255 0.810 0.941 0.941 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 18.681 1.920 0.515 0.826 0.938 0.875 CB 1.291 17 residues pruned to eliminate duplicates Z: 9 4.366 1.619 0.421 0.552 0.625 0.500 CB 1.020 9 residues pruned to eliminate duplicates Z: 8 3.723 1.761 0.267 0.500 0.571 0.286 CB 1.104 8 residues pruned to eliminate duplicates Z: 19 19.221 1.899 0.465 0.878 1.000 0.889 CB 1.181 19 residues pruned to eliminate duplicates Z: 18 14.487 1.863 0.341 0.851 0.941 0.824 CB 1.106 18 residues pruned to eliminate duplicates Z: 20 16.118 1.831 0.612 0.733 0.947 0.579 CB 1.072 20 residues pruned to eliminate duplicates Z: 17 19.561 1.977 0.628 0.806 0.938 0.875 CB 1.240 17 residues pruned to eliminate duplicates Z: 9 11.098 1.925 0.832 0.669 0.750 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 10 14.926 1.948 0.594 0.826 1.000 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 18 9.524 1.736 0.471 0.541 0.882 0.588 CB 0.985 18 residues pruned to eliminate duplicates Z: 20 14.179 1.693 0.718 0.483 0.895 0.579 CB 1.271 19 residues pruned to eliminate duplicates Z: 19 17.933 1.768 0.639 0.886 0.944 0.778 CB 1.114 19 residues pruned to eliminate duplicates Z: 15 14.222 1.925 0.761 0.586 0.786 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 16 16.878 1.918 0.572 0.867 0.933 0.667 CB 1.132 16 residues pruned to eliminate duplicates Z: 13 13.635 1.719 0.610 0.877 0.917 0.750 CB 1.126 13 residues pruned to eliminate duplicates Z: 22 12.291 1.642 0.852 0.498 0.810 0.524 CB 1.092 19 residues pruned to eliminate duplicates Z: 21 19.666 1.793 0.575 0.904 1.000 0.750 CB 1.109 21 residues pruned to eliminate duplicates Z: 11 6.135 1.511 0.357 0.710 0.700 0.300 N 1.117 11 residues pruned to eliminate duplicates Z: 11 5.938 1.308 0.653 0.743 1.000 0.500 CB 0.699 11 residues pruned to eliminate duplicates Z: 12 5.188 1.468 0.487 0.435 0.818 0.455 CB 0.937 11 residues pruned to eliminate duplicates Z: 6 3.310 1.776 0.225 0.829 1.000 0.800 CB 0.512 9 residues pruned to eliminate duplicates Z: 10 6.168 1.782 0.501 0.806 0.889 0.778 CB 0.662 9 residues pruned to eliminate duplicates Z: 10 5.716 1.813 0.478 0.857 0.889 0.667 CB 0.590 10 residues pruned to eliminate duplicates Z: 10 5.096 1.749 0.284 0.769 0.889 0.778 CB 0.671 10 residues pruned to eliminate duplicates Z: 14 5.315 1.590 0.277 0.616 0.923 0.538 CB 0.705 18 residues pruned to eliminate duplicates Z: 9 5.820 1.865 0.262 0.681 0.750 0.250 CB 0.987 9 residues pruned to eliminate duplicates Z: 6 2.732 1.955 0.249 0.588 0.400 0.000 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 6.082 1.915 0.446 0.516 0.714 0.143 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 3.856 1.582 0.515 0.570 0.625 0.375 CB 0.850 9 residues pruned to eliminate duplicates Z: 9 6.311 1.736 0.378 0.726 0.750 0.375 N 1.015 9 residues pruned to eliminate duplicates Z: 11 11.083 1.721 0.646 0.714 0.900 0.100 N 1.132 16 residues pruned to eliminate duplicates Z: 12 8.390 1.642 0.471 0.747 0.818 0.182 CB 1.027 12 residues pruned to eliminate duplicates Z: 9 3.819 1.328 0.922 0.520 0.750 0.250 N 0.691 9 residues pruned to eliminate duplicates Z: 7 2.264 1.447 -0.037 0.243 1.000 0.500 CB 0.892 7 residues pruned to eliminate duplicates Z: 6 2.155 1.486 -0.070 0.688 0.800 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 10 4.980 1.516 0.136 0.741 0.778 0.667 N 0.999 Z: 6 3.387 1.496 -0.159 0.789 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 5.778 1.551 0.804 0.665 1.000 0.667 CB 0.723 17 residues pruned to eliminate duplicates Z: 10 7.164 1.556 0.563 0.762 0.778 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 9.397 1.797 0.246 0.495 1.000 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 9.225 1.959 0.144 0.811 1.000 1.000 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 9.408 1.919 0.301 0.789 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 12.100 2.042 0.534 0.855 1.000 1.000 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 9.825 1.964 0.425 0.845 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 9.687 1.903 0.485 0.593 1.000 0.750 CB 1.109 8 residues pruned to eliminate duplicates Z: 10 9.853 1.808 0.516 0.587 0.889 0.556 CB 1.241 9 residues pruned to eliminate duplicates Z: 14 19.299 1.831 1.127 0.690 0.923 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 12 20.914 1.943 0.968 0.725 1.000 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 14 21.113 2.050 0.778 0.712 1.000 0.615 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 25.150 2.173 0.801 0.760 1.000 0.400 N 1.613 11 residues pruned to eliminate duplicates Z: 12 18.005 2.021 0.773 0.667 0.818 0.364 N 1.587 12 residues pruned to eliminate duplicates Z: 13 25.620 2.114 0.926 0.717 1.000 0.500 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 19.248 1.977 0.942 0.719 1.000 0.636 CB 1.240 12 residues pruned to eliminate duplicates Z: 6 6.888 1.997 0.363 0.487 1.000 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 6.383 1.577 0.541 0.577 0.875 0.375 N 0.986 9 residues pruned to eliminate duplicates Z: 14 6.488 1.541 0.419 0.519 0.692 0.462 N 1.166 14 residues pruned to eliminate duplicates Z: 9 5.043 1.675 0.496 0.344 0.750 0.250 N 1.124 9 residues pruned to eliminate duplicates Z: 15 10.445 1.630 0.415 0.581 0.929 0.500 CB 1.206 12 residues pruned to eliminate duplicates Z: 11 15.777 1.791 0.684 0.837 1.000 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 11.905 1.676 0.534 0.769 0.909 0.636 N 1.210 14 residues pruned to eliminate duplicates Z: 11 14.190 1.803 0.512 0.870 0.900 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 10 15.786 1.888 0.523 0.813 1.000 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 11 8.783 1.766 0.450 0.583 0.800 0.400 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 12.812 1.742 0.646 0.702 0.900 0.500 N 1.306 11 residues pruned to eliminate duplicates Z: 15 14.790 1.645 0.689 0.721 0.929 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 16 12.450 1.596 0.652 0.680 0.867 0.600 CB 1.192 16 residues pruned to eliminate duplicates Z: 15 8.754 1.583 0.226 0.696 0.786 0.571 CB 1.284 15 residues pruned to eliminate duplicates Z: 7 11.011 1.692 0.593 0.642 1.000 0.500 N 1.461 6 residues pruned to eliminate duplicates Z: 6 4.022 1.626 0.562 0.296 0.800 0.000 CB 1.111 Z: 6 6.218 1.624 0.456 0.413 1.000 0.600 N 1.289 Z: 8 6.768 1.622 0.492 0.544 0.857 0.857 CB 1.181 4 residues pruned to eliminate duplicates Z: 6 4.365 1.490 0.233 0.688 0.800 0.600 CB 1.118 6 residues pruned to eliminate duplicates Z: 10 8.039 1.819 0.340 0.531 0.889 0.667 N 1.199 15 residues pruned to eliminate duplicates Z: 9 5.334 1.315 0.397 0.684 0.875 0.500 N 0.990 9 residues pruned to eliminate duplicates Z: 18 11.234 1.932 0.234 0.429 0.882 0.647 N 1.395 17 residues pruned to eliminate duplicates Z: 10 5.274 1.426 0.264 0.495 1.000 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 19 11.149 1.935 0.416 0.329 0.833 0.611 CB 1.388 19 residues pruned to eliminate duplicates Z: 18 11.093 2.003 0.320 0.374 0.824 0.529 CB 1.414 19 residues pruned to eliminate duplicates Z: 7 7.162 1.821 0.269 0.535 1.000 0.833 CA 1.223 7 residues pruned to eliminate duplicates Z: 17 9.755 1.972 0.272 0.359 0.812 0.500 N 1.392 17 residues pruned to eliminate duplicates Z: 21 11.810 1.880 0.435 0.343 0.850 0.550 N 1.366 21 residues pruned to eliminate duplicates Z: 16 14.033 2.019 0.380 0.377 0.933 0.467 CB 1.589 15 residues pruned to eliminate duplicates Z: 9 2.993 1.247 0.289 0.746 0.750 0.500 CB 0.705 9 residues pruned to eliminate duplicates Z: 12 6.219 1.423 0.625 0.394 0.909 0.455 CB 0.998 10 residues pruned to eliminate duplicates Z: 8 7.202 1.429 0.870 0.836 1.000 0.429 CB 0.762 9 residues pruned to eliminate duplicates Z: 8 4.177 1.475 0.794 0.572 0.714 0.143 CB 0.780 Z: 6 5.500 1.344 1.180 0.564 0.800 0.600 N 0.986 11 residues pruned to eliminate duplicates Z: 8 7.004 1.429 0.932 0.704 0.857 0.571 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 7.481 1.438 0.703 0.805 1.000 1.000 N 1.046 6 residues pruned to eliminate duplicates Z: 6 7.055 1.429 0.898 0.607 1.000 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 7 8.594 1.367 1.092 0.874 1.000 1.000 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 3.396 1.768 0.327 0.460 1.000 0.667 CB 0.616 Z: 7 2.920 1.237 0.936 0.550 0.667 0.667 N 0.711 7 residues pruned to eliminate duplicates Z: 12 11.373 1.737 0.523 0.528 1.000 0.636 CB 1.261 8 residues pruned to eliminate duplicates Z: 14 18.619 1.858 0.670 0.769 0.923 0.769 CB 1.421 14 residues pruned to eliminate duplicates Z: 14 19.439 1.954 0.472 0.804 0.923 0.846 CB 1.557 14 residues pruned to eliminate duplicates Z: 36 23.016 1.806 0.702 0.585 0.914 0.600 CB 1.275 34 residues pruned to eliminate duplicates Z: 14 20.030 1.914 0.445 0.848 1.000 1.000 CB 1.489 14 residues pruned to eliminate duplicates Z: 13 21.304 1.948 0.510 0.839 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 12 22.717 2.053 0.626 0.864 1.000 0.909 CB 1.505 13 residues pruned to eliminate duplicates Z: 13 19.319 1.930 0.556 0.793 0.917 0.833 CB 1.567 13 residues pruned to eliminate duplicates Z: 16 16.998 1.888 0.577 0.795 0.800 0.733 CB 1.422 16 residues pruned to eliminate duplicates Z: 18 14.895 1.866 0.529 0.618 0.941 0.824 CB 1.204 18 residues pruned to eliminate duplicates Z: 15 15.137 1.960 0.491 0.745 0.857 0.786 CB 1.297 15 residues pruned to eliminate duplicates Z: 6 9.745 1.957 0.662 0.576 1.000 0.800 CB 1.245 6 residues pruned to eliminate duplicates Z: 24 9.054 1.805 0.563 0.246 0.783 0.478 CB 1.146 24 residues pruned to eliminate duplicates Z: 21 13.048 1.942 0.612 0.348 0.850 0.500 CB 1.293 21 residues pruned to eliminate duplicates Z: 25 22.038 1.953 0.689 0.556 0.875 0.583 CB 1.476 25 residues pruned to eliminate duplicates Z: 24 23.446 2.039 0.568 0.581 0.957 0.609 CB 1.479 24 residues pruned to eliminate duplicates Z: 24 17.531 1.868 0.566 0.578 0.913 0.696 CB 1.270 24 residues pruned to eliminate duplicates Z: 29 20.568 1.994 0.596 0.552 0.893 0.750 CB 1.301 29 residues pruned to eliminate duplicates Z: 17 5.653 1.834 0.327 0.239 0.625 0.500 CB 1.257 17 residues pruned to eliminate duplicates Z: 17 10.606 1.910 0.438 0.400 0.812 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 26 21.720 1.972 0.505 0.577 0.920 0.680 CB 1.477 26 residues pruned to eliminate duplicates Z: 11 9.898 1.894 0.541 0.661 0.800 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 16 9.069 1.844 0.364 0.350 0.933 0.667 CB 1.174 16 residues pruned to eliminate duplicates Z: 15 8.373 1.788 0.338 0.393 0.929 0.571 CB 1.127 13 residues pruned to eliminate duplicates Z: 6 5.656 2.033 0.356 0.823 0.800 0.600 CB 0.867 6 residues pruned to eliminate duplicates Z: 22 17.396 2.077 0.570 0.531 0.905 0.571 CB 1.248 22 residues pruned to eliminate duplicates Z: 23 15.341 2.001 0.490 0.559 0.818 0.636 CB 1.266 23 residues pruned to eliminate duplicates Z: 23 10.999 1.926 0.474 0.512 0.727 0.500 CB 1.122 23 residues pruned to eliminate duplicates Z: 30 15.134 2.035 0.300 0.417 0.897 0.552 CB 1.292 35 residues pruned to eliminate duplicates Z: 6 6.757 1.782 0.707 0.354 0.800 0.600 N 1.454 6 residues pruned to eliminate duplicates Z: 21 14.482 2.074 0.436 0.497 0.850 0.500 CB 1.283 21 residues pruned to eliminate duplicates Z: 23 14.812 1.991 0.500 0.511 0.773 0.545 CB 1.353 23 residues pruned to eliminate duplicates Z: 22 13.156 2.008 0.426 0.453 0.762 0.571 CB 1.381 22 residues pruned to eliminate duplicates Z: 24 13.617 1.987 0.277 0.480 0.870 0.391 CB 1.313 24 residues pruned to eliminate duplicates Z: 21 15.160 2.073 0.355 0.570 0.850 0.550 CB 1.327 21 residues pruned to eliminate duplicates Z: 12 11.139 2.103 0.479 0.448 0.727 0.455 CB 1.567 12 residues pruned to eliminate duplicates Z: 45 20.996 2.027 0.520 0.392 0.864 0.545 CB 1.334 77 residues pruned to eliminate duplicates Z: 30 13.875 1.836 0.674 0.413 0.793 0.276 CB 1.158 Z: 23 15.485 1.829 0.524 0.702 0.818 0.500 CB 1.204 23 residues pruned to eliminate duplicates Z: 8 8.004 1.784 0.387 0.679 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 14 21.107 1.970 0.544 0.788 1.000 0.615 CB 1.494 14 residues pruned to eliminate duplicates Z: 15 11.340 1.990 0.503 0.526 0.929 0.357 CB 1.064 15 residues pruned to eliminate duplicates Z: 8 11.994 1.913 0.549 0.814 1.000 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 28 11.778 1.963 0.476 0.393 0.704 0.481 CB 1.245 28 residues pruned to eliminate duplicates Z: 37 16.840 1.868 0.590 0.472 0.778 0.528 CB 1.250 41 residues pruned to eliminate duplicates Z: 21 23.846 2.007 0.622 0.742 0.950 0.750 CB 1.388 21 residues pruned to eliminate duplicates Z: 23 21.286 1.935 0.612 0.719 0.864 0.545 CB 1.382 23 residues pruned to eliminate duplicates Z: 19 21.387 2.089 0.431 0.793 0.889 0.722 CB 1.467 19 residues pruned to eliminate duplicates Z: 18 27.867 2.156 0.690 0.832 0.941 0.706 CB 1.479 18 residues pruned to eliminate duplicates Z: 37 23.353 2.135 0.687 0.527 0.778 0.472 CB 1.353 37 residues pruned to eliminate duplicates Z: 19 31.039 2.072 0.821 0.826 0.944 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 36 31.138 2.189 0.772 0.596 0.886 0.486 CB 1.398 36 residues pruned to eliminate duplicates Z: 27 22.693 2.166 0.774 0.463 0.962 0.577 CB 1.252 27 residues pruned to eliminate duplicates Z: 9 16.564 2.300 0.825 0.761 0.750 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 34 26.374 2.006 0.854 0.613 0.848 0.424 CB 1.307 34 residues pruned to eliminate duplicates Z: 33 24.749 2.095 0.816 0.597 0.875 0.438 CB 1.198 33 residues pruned to eliminate duplicates Z: 23 21.452 2.232 0.848 0.623 0.773 0.591 CB 1.278 23 residues pruned to eliminate duplicates Z: 20 17.699 2.285 0.626 0.599 0.789 0.632 CB 1.260 20 residues pruned to eliminate duplicates Z: 35 26.595 2.175 0.739 0.603 0.912 0.676 CB 1.199 35 residues pruned to eliminate duplicates Z: 59 27.959 2.074 0.598 0.515 0.862 0.483 CB 1.265 59 residues pruned to eliminate duplicates Z: 31 18.322 2.296 0.573 0.450 0.733 0.467 CB 1.330 31 residues pruned to eliminate duplicates Z: 19 13.189 2.024 0.815 0.335 0.667 0.333 N 1.522 19 residues pruned to eliminate duplicates Z: 27 21.186 2.280 0.738 0.518 0.808 0.346 CB 1.275 27 residues pruned to eliminate duplicates Z: 37 28.597 2.203 0.730 0.578 0.861 0.444 CB 1.347 37 residues pruned to eliminate duplicates Z: 30 24.491 2.110 0.731 0.628 0.897 0.483 CB 1.231 30 residues pruned to eliminate duplicates Z: 29 21.748 2.205 0.887 0.459 0.857 0.464 CB 1.202 29 residues pruned to eliminate duplicates Z: 67 24.163 2.036 0.471 0.468 0.848 0.485 CB 1.209 67 residues pruned to eliminate duplicates Z: 63 24.729 2.049 0.482 0.450 0.855 0.419 CB 1.273 63 residues pruned to eliminate duplicates Z: 20 13.475 2.081 0.569 0.323 0.789 0.421 CB 1.457 20 residues pruned to eliminate duplicates Z: 28 18.088 1.983 0.572 0.437 0.815 0.519 CB 1.463 28 residues pruned to eliminate duplicates Z: 13 11.063 2.316 0.485 0.292 0.750 0.333 CB 1.564 13 residues pruned to eliminate duplicates Z: 21 14.540 2.090 0.640 0.335 0.800 0.300 CB 1.420 21 residues pruned to eliminate duplicates Z: 18 16.586 2.109 0.647 0.395 0.882 0.471 CB 1.467 18 residues pruned to eliminate duplicates Z: 13 10.276 2.337 0.465 0.251 0.750 0.333 CB 1.539 13 residues pruned to eliminate duplicates Z: 21 19.105 2.156 0.554 0.455 0.850 0.450 CB 1.571 21 residues pruned to eliminate duplicates Z: 16 9.864 2.205 0.584 0.232 0.667 0.200 CB 1.496 16 residues pruned to eliminate duplicates Z: 14 9.199 2.296 0.476 0.247 0.692 0.154 CB 1.456 14 residues pruned to eliminate duplicates Z: 23 13.339 2.142 0.620 0.430 0.636 0.318 CB 1.385 23 residues pruned to eliminate duplicates Z: 27 14.105 2.035 0.803 0.409 0.692 0.346 CB 1.198 27 residues pruned to eliminate duplicates Z: 51 28.469 2.135 0.689 0.565 0.840 0.380 CB 1.248 51 residues pruned to eliminate duplicates Z: 14 15.864 2.072 0.861 0.682 0.846 0.462 CB 1.141 14 residues pruned to eliminate duplicates Z: 26 14.341 2.086 0.642 0.450 0.680 0.400 CB 1.295 26 residues pruned to eliminate duplicates Z: 24 19.093 2.150 0.839 0.450 0.826 0.435 CB 1.282 24 residues pruned to eliminate duplicates Z: 21 16.193 1.919 0.872 0.460 0.800 0.550 CB 1.313 21 residues pruned to eliminate duplicates Z: 15 14.125 2.023 0.749 0.588 0.857 0.643 CB 1.144 15 residues pruned to eliminate duplicates Z: 14 14.364 2.063 0.577 0.630 0.923 0.462 CB 1.174 14 residues pruned to eliminate duplicates Z: 12 21.029 2.155 0.835 0.757 0.909 0.636 CB 1.403 12 residues pruned to eliminate duplicates Z: 14 15.432 1.994 0.697 0.722 0.923 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 16 12.886 1.846 0.716 0.685 0.800 0.533 CB 1.108 16 residues pruned to eliminate duplicates Z: 6 6.597 1.750 0.480 0.447 0.800 0.400 O 1.505 6 residues pruned to eliminate duplicates Z: 6 7.638 1.730 0.575 0.656 0.800 0.600 N 1.355 13 residues pruned to eliminate duplicates Z: 6 11.677 2.153 0.173 0.794 1.000 0.200 CB 1.598 6 residues pruned to eliminate duplicates Z: 7 7.199 1.789 0.063 0.538 1.000 0.833 CB 1.489 7 residues pruned to eliminate duplicates Z: 7 8.046 1.831 0.729 0.561 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 5.274 1.566 0.427 0.404 1.000 0.400 C 1.169 6 residues pruned to eliminate duplicates Z: 6 3.821 1.571 0.620 0.742 1.000 0.800 CB 0.541 Z: 8 3.765 1.767 0.755 0.259 0.571 0.143 CB 1.058 4 residues pruned to eliminate duplicates Z: 6 3.929 1.583 0.521 0.568 0.800 0.600 CB 0.854 Z: 10 8.441 1.666 0.272 0.837 0.889 0.778 CB 1.118 10 residues pruned to eliminate duplicates Z: 13 7.868 1.560 0.270 0.735 0.917 0.500 CB 1.012 13 residues pruned to eliminate duplicates Z: 9 8.388 1.709 0.393 0.671 0.875 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 10 8.681 1.606 0.623 0.698 0.889 0.667 CB 1.043 10 residues pruned to eliminate duplicates Z: 9 12.378 1.763 0.442 0.812 1.000 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 12 6.204 1.612 0.384 0.597 0.818 0.545 CB 0.934 13 residues pruned to eliminate duplicates Z: 12 6.609 1.676 0.030 0.745 0.909 0.636 CB 1.020 12 residues pruned to eliminate duplicates Z: 10 4.500 1.695 -0.073 0.585 0.889 0.444 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 4.343 1.699 0.028 0.576 0.778 0.333 CB 0.990 10 residues pruned to eliminate duplicates Z: 15 6.334 1.765 0.226 0.594 0.857 0.571 CB 0.834 9 residues pruned to eliminate duplicates Z: 10 10.926 1.893 0.638 0.685 0.889 0.889 CB 1.115 10 residues pruned to eliminate duplicates Z: 43 21.461 1.949 0.528 0.483 0.857 0.571 CB 1.320 70 residues pruned to eliminate duplicates Z: 31 18.230 1.828 0.586 0.538 0.900 0.567 CB 1.230 Z: 17 19.903 1.940 0.398 0.891 1.000 0.812 CB 1.320 17 residues pruned to eliminate duplicates Z: 25 15.089 1.865 0.760 0.476 0.750 0.500 CB 1.282 25 residues pruned to eliminate duplicates Z: 15 12.183 1.695 0.558 0.557 0.929 0.643 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 12.944 1.825 0.512 0.513 0.923 0.538 N 1.392 14 residues pruned to eliminate duplicates Z: 18 10.495 1.759 0.527 0.497 0.824 0.412 CB 1.154 18 residues pruned to eliminate duplicates Z: 20 12.215 1.789 0.308 0.567 0.895 0.526 CB 1.255 20 residues pruned to eliminate duplicates Z: 11 8.065 1.805 0.334 0.362 0.900 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 18 8.469 1.717 0.417 0.310 0.824 0.353 CB 1.266 17 residues pruned to eliminate duplicates Z: 6 6.407 1.700 0.371 0.599 0.800 0.600 N 1.399 6 residues pruned to eliminate duplicates Z: 10 9.415 1.918 0.371 0.431 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 12 7.134 1.925 0.243 0.372 0.818 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 7.635 1.939 0.184 0.421 0.800 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 16 7.915 1.887 0.398 0.289 0.867 0.133 CB 1.133 16 residues pruned to eliminate duplicates Z: 13 7.804 1.802 0.414 0.424 0.750 0.500 CB 1.275 13 residues pruned to eliminate duplicates Z: 18 9.372 1.871 0.313 0.434 0.882 0.412 CB 1.122 18 residues pruned to eliminate duplicates Z: 7 5.847 1.734 0.384 0.728 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 7.949 1.909 0.337 0.470 0.875 0.375 CB 1.297 5 residues pruned to eliminate duplicates Z: 6 4.715 1.811 0.659 0.572 0.600 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 9 9.875 1.932 0.505 0.432 1.000 0.250 CB 1.288 9 residues pruned to eliminate duplicates Z: 6 4.144 1.410 0.065 0.487 1.000 0.400 CA 1.251 438 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 13 D: 6 E: 8 F: 7 G: 7 H: 23 I: 8 J: 7 K: 10 L: 22 M: 13 N: 11 O: 11 P: 9 Q: 12 R: 16 S: 10 T: 13 U: 17 V: 9 W: 7 X: 9 Y: 30 Z: 74 Z: 6 Z: 6 Z: 13 Z: 22 Z: 21 CC for partial structure against native data = 22.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.722, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.725, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3208 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 715 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 22.543 2.019 0.676 0.834 0.900 0.700 CB 1.241 B: 21 28.701 2.008 0.728 0.831 1.000 0.700 CB 1.390 21 residues pruned to eliminate duplicates C: 14 20.676 1.905 0.959 0.778 0.923 0.538 CB 1.303 D: 6 12.093 1.623 0.919 0.773 1.000 0.600 O 1.364 E: 52 24.038 2.058 0.474 0.514 0.843 0.471 CB 1.299 21 residues pruned to eliminate duplicates F: 14 21.762 2.061 0.788 0.896 1.000 0.923 CB 1.173 G: 8 5.106 1.698 0.479 0.815 0.857 0.571 CB 0.682 H: 11 20.997 2.092 0.913 0.899 0.900 0.600 CB 1.318 I: 12 9.789 2.067 0.330 0.506 0.818 0.545 CB 1.304 12 residues pruned to eliminate duplicates J: 19 14.658 1.921 0.365 0.846 0.944 0.667 CB 1.037 19 residues pruned to eliminate duplicates K: 27 23.228 1.967 0.707 0.647 0.885 0.538 CB 1.337 27 residues pruned to eliminate duplicates L: 17 12.419 1.952 0.460 0.405 0.812 0.500 CB 1.481 M: 7 7.991 1.642 0.697 0.782 0.833 0.500 N 1.095 7 residues pruned to eliminate duplicates N: 11 25.296 2.110 0.782 0.855 1.000 0.600 CB 1.569 10 residues pruned to eliminate duplicates O: 9 6.980 1.982 0.232 0.449 0.875 0.625 CB 1.217 P: 18 18.961 1.888 0.887 0.865 0.824 0.529 CB 1.148 17 residues pruned to eliminate duplicates Q: 13 20.724 1.828 1.090 0.736 0.917 0.667 CB 1.382 13 residues pruned to eliminate duplicates R: 11 21.873 2.105 0.710 0.718 1.000 0.600 CB 1.578 12 residues pruned to eliminate duplicates S: 17 15.342 1.829 0.410 0.837 0.938 0.688 CB 1.186 T: 11 8.630 1.595 0.258 0.881 1.000 0.800 CB 0.985 8 residues pruned to eliminate duplicates U: 11 21.983 1.996 0.738 0.800 1.000 0.600 CB 1.541 13 residues pruned to eliminate duplicates V: 18 18.312 1.916 0.398 0.873 1.000 0.765 CB 1.207 W: 6 6.993 1.977 0.367 0.844 0.800 0.800 CB 1.076 X: 9 14.331 1.862 0.983 0.659 0.875 0.750 CB 1.354 Y: 6 2.864 1.733 0.204 0.473 0.600 0.400 N 1.052 Z: 11 11.693 2.182 0.466 0.616 0.700 0.400 CB 1.479 11 residues pruned to eliminate duplicates Z: 12 8.311 2.113 0.500 0.168 0.818 0.545 CB 1.446 Z: 8 10.077 1.872 0.207 0.625 1.000 0.714 CB 1.499 Z: 19 12.622 2.011 0.133 0.418 0.944 0.333 CB 1.506 19 residues pruned to eliminate duplicates Z: 17 21.807 1.936 0.383 0.883 1.000 0.812 CB 1.473 18 residues pruned to eliminate duplicates Z: 13 19.531 1.899 0.584 0.856 1.000 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 9 10.631 2.114 0.717 0.819 0.625 0.375 CB 1.257 9 residues pruned to eliminate duplicates Z: 10 8.338 2.008 0.466 0.746 1.000 0.667 CB 0.758 Z: 19 28.070 2.065 0.876 0.908 0.944 0.722 CB 1.285 15 residues pruned to eliminate duplicates Z: 15 11.889 1.801 0.466 0.876 0.929 0.857 CB 0.942 Z: 20 20.053 1.973 0.581 0.825 0.789 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 20 20.757 1.967 0.443 0.869 0.947 0.632 CB 1.294 20 residues pruned to eliminate duplicates Z: 16 15.781 1.806 0.623 0.906 1.000 0.867 CB 0.989 18 residues pruned to eliminate duplicates Z: 11 22.395 1.989 0.732 0.895 1.000 0.900 CB 1.475 Z: 12 12.124 1.830 0.169 0.774 0.909 0.545 CB 1.475 12 residues pruned to eliminate duplicates Z: 10 8.301 1.904 0.394 0.460 0.889 0.556 CB 1.221 9 residues pruned to eliminate duplicates Z: 10 26.891 2.163 0.798 0.888 1.000 0.778 CA 1.661 10 residues pruned to eliminate duplicates Z: 12 25.946 2.043 0.979 0.850 0.909 0.909 CB 1.576 12 residues pruned to eliminate duplicates Z: 6 13.606 2.102 0.694 0.822 1.000 0.600 CB 1.293 6 residues pruned to eliminate duplicates Z: 17 24.493 2.129 0.685 0.864 0.875 0.562 CB 1.431 17 residues pruned to eliminate duplicates Z: 17 27.422 2.015 0.748 0.840 1.000 0.812 CB 1.452 16 residues pruned to eliminate duplicates Z: 15 27.326 2.033 0.985 0.888 1.000 0.857 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 12.069 1.870 0.502 0.706 0.875 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 7 3.275 1.461 0.362 0.630 0.667 0.500 N 0.892 Z: 9 3.609 1.786 0.335 0.301 0.750 0.250 CB 0.891 Z: 17 17.357 1.846 0.477 0.929 1.000 0.938 CB 1.114 16 residues pruned to eliminate duplicates Z: 12 20.700 2.108 0.355 0.866 1.000 0.909 CB 1.599 11 residues pruned to eliminate duplicates Z: 13 10.045 1.949 0.330 0.512 0.917 0.500 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 21.530 1.899 0.725 0.803 1.000 0.615 CB 1.399 13 residues pruned to eliminate duplicates Z: 13 24.715 1.986 0.686 0.814 1.000 0.917 CB 1.621 13 residues pruned to eliminate duplicates Z: 13 7.848 1.946 0.524 0.238 0.833 0.583 CB 1.242 13 residues pruned to eliminate duplicates Z: 27 21.041 2.062 0.529 0.703 0.885 0.577 CB 1.230 27 residues pruned to eliminate duplicates Z: 13 16.725 1.953 0.482 0.829 0.917 0.667 CB 1.369 13 residues pruned to eliminate duplicates Z: 15 8.085 1.982 0.219 0.339 0.929 0.500 CB 1.148 15 residues pruned to eliminate duplicates Z: 8 8.085 1.759 0.093 0.859 1.000 0.857 CB 1.170 Z: 16 11.111 2.021 0.373 0.397 0.867 0.400 CB 1.330 16 residues pruned to eliminate duplicates Z: 12 4.977 1.602 0.324 0.445 0.727 0.364 CB 1.029 Z: 18 13.906 1.802 0.759 0.461 0.882 0.706 CB 1.255 6 residues pruned to eliminate duplicates 6 1.262 1.273 0.367 0.297 0.600 0.400 CB 0.679 ? Z: 6 10.038 1.967 0.574 0.840 1.000 0.800 CB 1.082 Z: 13 22.132 1.968 0.661 0.841 1.000 1.000 CB 1.457 13 residues pruned to eliminate duplicates Z: 13 15.385 1.783 0.695 0.795 0.917 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 5.671 2.056 -0.006 0.433 0.857 0.286 CB 1.311 Z: 6 2.449 1.608 0.169 0.658 0.800 0.600 CB 0.629 Z: 6 7.503 1.657 0.605 0.793 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates Z: 12 24.723 2.019 0.969 0.907 1.000 1.000 CB 1.333 12 residues pruned to eliminate duplicates Z: 14 7.092 2.048 0.006 0.383 0.923 0.462 CB 1.171 14 residues pruned to eliminate duplicates Z: 15 11.799 1.841 0.361 0.892 1.000 0.786 CB 0.904 14 residues pruned to eliminate duplicates Z: 18 21.027 1.959 0.560 0.829 0.941 0.882 CB 1.334 18 residues pruned to eliminate duplicates 6 1.207 1.481 0.236 0.302 0.800 0.400 CB 0.459 ? Z: 20 5.769 1.819 0.109 0.356 0.684 0.579 CB 1.120 20 residues pruned to eliminate duplicates Z: 9 10.573 1.695 0.543 0.833 1.000 0.375 CB 1.072 8 residues pruned to eliminate duplicates Z: 22 25.331 1.906 0.847 0.823 1.000 0.524 CB 1.187 22 residues pruned to eliminate duplicates Z: 10 9.037 2.146 0.160 0.470 0.889 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 12.368 1.674 0.663 0.787 1.000 0.667 CB 1.151 Z: 7 12.460 1.965 0.720 0.852 0.833 0.333 N 1.336 8 residues pruned to eliminate duplicates Z: 6 3.475 1.629 0.479 0.824 0.800 0.600 CB 0.609 Z: 12 7.414 1.925 0.350 0.364 0.727 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 5.594 1.771 0.364 0.815 0.750 0.583 CB 0.677 8 residues pruned to eliminate duplicates Z: 9 5.459 1.591 0.611 0.514 0.750 0.375 CB 0.990 9 residues pruned to eliminate duplicates Z: 19 23.317 1.891 0.581 0.770 0.944 0.778 CB 1.533 17 residues pruned to eliminate duplicates Z: 12 13.628 2.089 0.649 0.600 0.909 0.909 CB 1.192 Z: 12 21.665 2.080 0.698 0.875 1.000 0.909 CB 1.345 12 residues pruned to eliminate duplicates Z: 7 7.356 1.734 0.143 0.758 1.000 0.500 CB 1.205 Z: 7 2.617 1.692 0.198 0.525 0.833 0.667 CB 0.617 6 residues pruned to eliminate duplicates Z: 9 10.454 1.672 0.546 0.806 1.000 0.375 CB 1.094 9 residues pruned to eliminate duplicates Z: 17 22.388 1.932 0.737 0.822 1.000 0.875 CB 1.261 17 residues pruned to eliminate duplicates Z: 10 7.616 1.723 0.212 0.471 1.000 0.778 CB 1.251 Z: 9 5.266 1.770 0.330 0.417 0.625 0.250 CB 1.380 Z: 6 5.888 1.758 0.376 0.512 0.800 0.400 N 1.345 7 residues pruned to eliminate duplicates Z: 8 6.677 1.931 0.681 0.845 1.000 0.857 CB 0.578 Z: 19 14.007 1.850 0.149 0.882 0.944 0.833 CB 1.190 17 residues pruned to eliminate duplicates Z: 7 7.186 2.031 0.329 0.864 1.000 1.000 CB 0.797 7 residues pruned to eliminate duplicates Z: 7 5.301 1.856 0.116 0.710 1.000 0.667 CB 0.864 Z: 8 3.978 1.751 0.477 0.444 0.714 0.571 CB 0.862 8 residues pruned to eliminate duplicates Z: 6 6.008 1.661 0.537 0.840 1.000 0.800 CB 0.785 Z: 16 24.482 2.035 0.897 0.882 0.933 0.667 CB 1.270 16 residues pruned to eliminate duplicates Z: 6 2.483 1.533 0.377 0.317 1.000 0.400 CB 0.644 Z: 11 8.582 1.957 0.171 0.484 1.000 0.300 CB 1.203 11 residues pruned to eliminate duplicates Z: 11 3.976 1.694 0.197 0.244 0.700 0.400 CB 1.190 Z: 13 11.932 1.930 0.514 0.862 1.000 0.750 CB 0.866 13 residues pruned to eliminate duplicates Z: 7 6.714 1.634 0.329 0.787 1.000 0.833 CB 0.981 Z: 6 2.570 1.259 0.631 0.476 0.800 0.400 N 0.717 Z: 7 3.718 1.486 0.531 0.391 0.667 0.500 N 1.123 Z: 9 7.507 1.627 0.556 0.611 1.000 0.500 CB 0.944 Z: 15 10.154 1.883 0.413 0.460 0.929 0.429 CB 1.145 15 residues pruned to eliminate duplicates Z: 6 2.475 1.623 0.204 0.496 0.600 0.400 N 0.948 Z: 6 5.869 1.619 0.697 0.777 0.800 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 7 3.520 1.567 0.534 0.291 0.667 0.333 CB 1.134 Z: 7 6.269 1.814 -0.099 0.792 1.000 0.833 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 13.477 1.928 0.519 0.792 1.000 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 18 17.313 1.878 0.487 0.841 0.882 0.706 CB 1.272 18 residues pruned to eliminate duplicates Z: 6 3.323 1.452 0.346 0.701 1.000 0.400 CB 0.633 Z: 7 5.146 1.968 0.555 0.840 0.833 0.833 CB 0.615 Z: 7 5.900 1.661 0.368 0.479 0.833 0.500 N 1.299 Z: 21 11.107 1.906 0.436 0.377 0.850 0.300 CB 1.217 20 residues pruned to eliminate duplicates Z: 14 11.853 1.725 0.680 0.805 1.000 0.385 CB 0.869 Z: 10 4.245 1.875 0.581 0.376 0.556 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 7 9.454 1.752 0.440 0.882 1.000 0.833 N 1.107 6 residues pruned to eliminate duplicates Z: 9 5.362 1.706 0.566 0.285 0.875 0.375 CB 1.033 Z: 6 2.091 1.963 -0.472 0.599 1.000 0.800 CB 0.822 Z: 12 6.869 1.435 0.468 0.616 0.818 0.636 O 1.077 12 residues pruned to eliminate duplicates Z: 10 15.235 1.940 0.649 0.650 1.000 0.889 CB 1.380 8 residues pruned to eliminate duplicates Z: 17 17.149 1.817 0.531 0.796 0.938 0.688 CB 1.268 18 residues pruned to eliminate duplicates Z: 6 3.189 1.753 -0.059 0.422 0.600 0.400 CB 1.563 Z: 10 9.847 1.817 0.578 0.825 0.889 0.556 CB 0.972 5 residues pruned to eliminate duplicates Z: 11 3.978 1.463 0.215 0.495 0.900 0.600 CB 0.790 Z: 8 2.138 1.319 0.449 0.326 0.714 0.143 CB 0.716 Z: 6 4.234 1.700 -0.069 0.669 1.000 0.800 CB 1.024 Z: 18 26.096 1.966 0.602 0.851 1.000 0.882 CB 1.488 19 residues pruned to eliminate duplicates Z: 10 10.689 1.913 0.253 0.537 1.000 0.667 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 2.355 1.339 0.240 0.325 0.714 0.429 N 0.910 Z: 7 3.644 1.655 0.124 0.371 0.833 0.333 CB 1.102 Z: 11 13.341 1.873 0.457 0.631 0.900 0.700 CA 1.519 11 residues pruned to eliminate duplicates 8 1.652 1.717 0.055 0.771 0.714 0.571 CB 0.380 ? Z: 13 18.686 1.877 0.537 0.830 1.000 0.750 CB 1.406 13 residues pruned to eliminate duplicates Z: 14 8.282 1.626 0.529 0.534 0.769 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 6 3.732 1.596 0.556 0.692 0.800 0.600 CB 0.705 Z: 16 21.192 1.948 0.311 0.917 1.000 0.933 N 1.511 16 residues pruned to eliminate duplicates Z: 6 7.684 1.449 1.394 0.736 1.000 0.600 CB 0.802 Z: 11 6.003 1.890 -0.254 0.595 0.900 0.600 CB 1.366 9 residues pruned to eliminate duplicates Z: 11 12.373 1.801 0.169 0.812 1.000 1.000 CB 1.417 11 residues pruned to eliminate duplicates Z: 14 5.367 1.767 0.078 0.413 0.769 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 7 11.146 1.702 0.495 0.825 1.000 0.500 CB 1.350 Z: 15 17.931 1.922 0.792 0.557 1.000 0.714 CB 1.316 16 residues pruned to eliminate duplicates Z: 8 5.204 1.521 0.281 0.619 0.857 0.714 CB 1.053 10 residues pruned to eliminate duplicates Z: 6 11.976 1.738 1.128 0.798 1.000 0.600 N 1.115 6 residues pruned to eliminate duplicates Z: 6 5.448 1.700 0.019 0.553 1.000 0.600 CB 1.335 Z: 8 7.653 1.559 0.372 0.837 1.000 0.714 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 2.687 1.588 -0.051 0.522 0.800 0.600 CB 0.975 5 residues pruned to eliminate duplicates Z: 7 2.796 1.401 0.083 0.505 1.000 0.667 CB 0.749 Z: 6 5.314 1.517 -0.052 0.765 1.000 0.800 O 1.306 Z: 6 4.089 1.597 0.712 0.660 0.800 0.600 CA 0.721 6 residues pruned to eliminate duplicates Z: 12 8.332 1.743 0.574 0.539 0.727 0.455 CB 1.212 10 residues pruned to eliminate duplicates Z: 14 18.210 1.932 0.504 0.850 1.000 0.769 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 6.427 1.689 0.460 0.746 0.800 0.800 CB 1.169 Z: 7 3.101 1.407 0.268 0.259 0.833 0.500 CB 1.121 Z: 6 5.678 1.711 0.038 0.757 0.800 0.600 N 1.422 6 residues pruned to eliminate duplicates Z: 8 4.658 1.339 0.268 0.669 0.857 0.571 CB 1.035 Z: 11 5.646 1.695 -0.009 0.520 0.900 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 17 6.398 1.586 0.117 0.377 0.938 0.500 CB 1.098 12 residues pruned to eliminate duplicates Z: 12 6.926 1.664 0.838 0.456 0.818 0.455 N 0.873 Z: 11 5.127 1.692 0.137 0.830 0.800 0.400 CB 0.792 7 residues pruned to eliminate duplicates Z: 16 9.749 2.000 0.366 0.441 0.733 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 14 11.428 1.794 0.586 0.854 0.769 0.692 CB 1.070 14 residues pruned to eliminate duplicates Z: 12 4.730 1.733 0.469 0.464 0.727 0.455 CB 0.799 12 residues pruned to eliminate duplicates Z: 6 4.923 1.573 0.638 0.656 0.800 0.800 N 0.924 Z: 6 2.478 1.531 0.184 0.298 0.600 0.400 N 1.277 Z: 6 7.256 1.994 0.328 0.423 1.000 0.200 CB 1.328 6 residues pruned to eliminate duplicates Z: 19 14.146 1.918 0.399 0.561 0.833 0.611 CB 1.405 16 residues pruned to eliminate duplicates Z: 12 14.603 1.964 0.588 0.538 0.909 0.727 CB 1.497 10 residues pruned to eliminate duplicates Z: 15 21.246 1.941 0.831 0.762 1.000 0.786 CB 1.266 15 residues pruned to eliminate duplicates Z: 10 9.243 2.201 0.243 0.783 0.778 0.444 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 7.085 1.605 0.676 0.564 0.875 0.500 CB 1.000 Z: 12 20.090 2.070 0.760 0.719 0.909 0.636 CB 1.501 12 residues pruned to eliminate duplicates 8 1.772 1.364 0.109 0.236 0.714 0.429 CB 0.842 ? Z: 8 4.088 1.598 0.602 0.549 0.857 0.571 CB 0.671 Z: 6 4.451 1.482 -0.014 0.764 0.800 0.600 CA 1.347 6 residues pruned to eliminate duplicates Z: 12 4.303 1.576 0.075 0.424 0.727 0.364 CB 1.139 13 residues pruned to eliminate duplicates Z: 11 8.038 1.780 0.428 0.857 1.000 0.800 CB 0.737 11 residues pruned to eliminate duplicates Z: 7 7.388 1.622 0.020 0.860 1.000 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 9 2.731 1.609 0.504 0.320 0.625 0.500 N 0.778 Z: 7 8.059 1.718 0.744 0.483 0.833 0.333 CA 1.341 7 residues pruned to eliminate duplicates Z: 7 7.877 1.330 0.702 0.865 1.000 0.833 O 1.041 Z: 10 9.829 1.480 0.711 0.722 1.000 0.556 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 3.058 1.388 0.426 0.296 0.800 0.400 CB 1.086 Z: 26 13.510 1.906 0.684 0.430 0.720 0.560 CB 1.257 27 residues pruned to eliminate duplicates Z: 8 5.124 1.767 -0.041 0.707 0.857 0.429 CB 1.105 Z: 9 7.335 1.898 0.443 0.856 1.000 1.000 CB 0.698 6 residues pruned to eliminate duplicates Z: 10 5.644 1.587 0.299 0.551 0.778 0.667 CB 1.116 6 1.993 1.412 0.247 0.470 0.600 0.400 CB 0.869 ? Z: 8 4.722 1.583 0.389 0.819 0.714 0.571 CB 0.861 8 residues pruned to eliminate duplicates Z: 12 5.032 1.969 0.431 0.189 0.727 0.545 CB 1.075 14 residues pruned to eliminate duplicates Z: 7 11.844 1.864 0.390 0.790 1.000 0.833 CB 1.447 9 residues pruned to eliminate duplicates Z: 21 18.245 1.925 0.629 0.824 0.850 0.550 CB 1.155 21 residues pruned to eliminate duplicates Z: 17 21.828 1.819 0.979 0.928 0.938 0.688 CB 1.132 14 residues pruned to eliminate duplicates Z: 8 3.444 1.709 0.496 0.705 0.857 0.286 CB 0.493 Z: 6 2.209 1.418 0.716 0.299 0.600 0.400 CB 0.846 Z: 21 30.841 2.057 0.914 0.802 0.950 0.750 CB 1.416 22 residues pruned to eliminate duplicates Z: 15 9.306 1.897 0.482 0.421 0.786 0.429 CB 1.222 15 residues pruned to eliminate duplicates Z: 11 4.519 1.269 0.255 0.559 0.900 0.600 N 0.941 11 residues pruned to eliminate duplicates Z: 8 5.420 1.564 0.683 0.733 0.857 0.571 CB 0.737 6 residues pruned to eliminate duplicates Z: 16 12.058 2.049 0.365 0.417 0.867 0.467 CB 1.401 17 residues pruned to eliminate duplicates Z: 7 3.719 1.342 0.142 0.401 1.000 0.333 N 1.100 Z: 9 3.084 1.665 0.234 0.475 0.750 0.625 CB 0.725 6 residues pruned to eliminate duplicates Z: 10 7.232 1.774 0.723 0.870 0.889 0.667 CB 0.648 10 residues pruned to eliminate duplicates Z: 7 4.695 1.672 0.712 0.267 0.833 0.333 CB 1.047 Z: 7 4.174 1.487 0.094 0.652 1.000 0.667 N 0.909 Z: 6 5.546 1.378 0.386 0.759 1.000 0.800 O 1.031 Z: 10 3.489 1.508 0.279 0.178 0.889 0.444 CB 1.000 Z: 7 7.965 1.746 0.334 0.497 1.000 0.667 CB 1.401 Z: 6 2.313 1.487 0.312 0.318 0.600 0.400 CB 1.081 Z: 9 4.462 1.227 0.410 0.496 1.000 0.375 CB 0.915 Z: 11 8.470 1.934 0.452 0.683 0.600 0.600 CA 1.343 11 residues pruned to eliminate duplicates Z: 13 11.345 1.855 0.516 0.458 0.917 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 6 2.623 1.510 0.125 0.304 0.800 0.600 CB 1.074 Z: 8 2.538 1.431 0.372 0.252 0.714 0.429 N 0.911 Z: 6 2.072 1.401 0.608 0.298 0.600 0.400 CB 0.858 Z: 7 4.089 1.540 0.751 0.246 0.833 0.500 CB 0.996 Z: 8 3.437 1.448 0.335 0.462 0.714 0.429 CB 0.978 8 residues pruned to eliminate duplicates Z: 6 3.324 1.715 -0.007 0.417 0.800 0.600 CB 1.191 Z: 6 3.738 1.463 0.206 0.327 1.000 0.600 N 1.145 7 residues pruned to eliminate duplicates Z: 13 3.830 1.313 0.484 0.362 0.750 0.667 CB 0.878 Z: 7 7.558 1.622 0.555 0.721 1.000 0.667 CB 1.003 Z: 9 8.593 1.533 0.517 0.766 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates 6 1.491 1.842 0.122 0.155 0.600 0.600 CB 0.821 ? 6 1.767 1.700 0.361 0.278 0.400 0.400 CB 1.098 ? Z: 7 2.756 1.666 0.094 0.507 1.000 0.833 CB 0.613 Z: 6 3.419 1.296 0.406 0.272 1.000 0.400 N 1.087 Z: 6 4.288 1.322 0.854 0.520 0.800 0.600 N 0.959 Z: 15 7.825 1.642 0.603 0.364 0.857 0.500 CB 1.073 15 residues pruned to eliminate duplicates Z: 7 8.037 1.899 0.554 0.351 0.833 0.667 CA 1.568 7 residues pruned to eliminate duplicates Z: 10 3.014 1.612 -0.066 0.306 0.889 0.444 CB 0.932 Z: 6 7.887 1.822 0.144 0.781 1.000 0.800 CA 1.321 6 residues pruned to eliminate duplicates Z: 10 8.292 2.010 0.189 0.523 0.667 0.556 CB 1.696 10 residues pruned to eliminate duplicates 9 1.528 1.293 -0.154 0.299 0.875 0.375 CB 0.707 ? Z: 6 3.050 1.402 0.208 0.569 0.800 0.800 N 0.942 Z: 6 3.448 1.349 0.441 0.664 0.800 0.600 CB 0.852 Z: 8 7.233 1.742 0.449 0.461 0.857 0.714 N 1.315 7 residues pruned to eliminate duplicates Z: 7 4.586 1.477 0.772 0.259 0.833 0.667 N 1.130 Z: 12 7.902 1.683 0.689 0.342 0.909 0.455 CB 1.095 11 residues pruned to eliminate duplicates Z: 21 15.837 1.752 0.850 0.787 0.850 0.600 CB 0.999 21 residues pruned to eliminate duplicates Z: 25 16.301 2.073 0.737 0.447 0.833 0.458 CB 1.171 27 residues pruned to eliminate duplicates 7 1.481 1.681 -0.204 0.563 1.000 0.833 CB 0.425 ? Z: 7 5.058 1.574 0.867 0.241 0.833 0.500 CB 1.138 7 residues pruned to eliminate duplicates Z: 8 7.458 1.749 0.600 0.473 0.857 0.714 O 1.208 8 residues pruned to eliminate duplicates Z: 9 8.765 1.962 0.139 0.834 0.875 0.875 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 3.829 2.024 0.991 0.711 0.667 0.333 CB 0.480 7 residues pruned to eliminate duplicates Z: 7 3.223 1.469 0.745 0.794 1.000 0.833 CB 0.397 Z: 8 4.922 1.813 0.279 0.343 0.857 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 9 5.238 1.543 0.850 0.267 0.875 0.750 N 0.967 9 residues pruned to eliminate duplicates Z: 6 3.852 1.438 0.664 0.284 0.800 0.400 CB 1.148 Z: 10 7.216 1.816 0.570 0.525 0.778 0.778 N 1.058 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.819 1.775 0.166 0.847 1.000 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 8 6.789 1.768 -0.028 0.836 1.000 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 11 5.923 1.631 0.348 0.768 1.000 0.600 CB 0.672 8 residues pruned to eliminate duplicates Z: 10 7.256 1.580 0.246 0.843 1.000 1.000 CB 0.915 10 residues pruned to eliminate duplicates Z: 7 6.694 1.818 0.325 0.813 1.000 1.000 CB 0.864 7 residues pruned to eliminate duplicates Z: 8 3.863 1.254 1.048 0.313 0.857 0.143 CB 0.816 8 residues pruned to eliminate duplicates Z: 8 11.961 1.915 0.693 0.719 0.857 0.857 N 1.335 8 residues pruned to eliminate duplicates Z: 15 6.783 1.687 0.763 0.349 0.643 0.571 N 1.117 16 residues pruned to eliminate duplicates Z: 11 9.894 1.765 0.520 0.529 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 13.302 2.043 0.666 0.848 1.000 1.000 CB 1.296 6 residues pruned to eliminate duplicates Z: 7 4.165 1.625 0.309 0.406 0.833 0.500 N 1.059 7 residues pruned to eliminate duplicates Z: 11 9.613 1.894 0.589 0.630 0.700 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 9 8.085 1.935 0.561 0.804 0.750 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 12 7.182 1.893 0.266 0.687 0.636 0.455 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 10.833 1.872 0.588 0.693 1.000 0.600 CB 0.966 11 residues pruned to eliminate duplicates Z: 14 9.639 1.854 0.365 0.607 0.923 0.385 CB 1.034 14 residues pruned to eliminate duplicates Z: 17 10.703 1.768 0.393 0.671 1.000 0.500 CB 0.927 17 residues pruned to eliminate duplicates Z: 14 10.376 1.931 0.408 0.759 0.923 0.692 CB 0.911 14 residues pruned to eliminate duplicates Z: 15 10.577 1.885 0.430 0.682 1.000 0.643 CB 0.887 15 residues pruned to eliminate duplicates Z: 16 9.784 1.798 0.577 0.578 0.933 0.533 CB 0.886 16 residues pruned to eliminate duplicates Z: 11 11.797 1.924 0.541 0.807 1.000 1.000 CB 0.963 11 residues pruned to eliminate duplicates Z: 13 11.451 1.940 0.423 0.898 1.000 0.917 CB 0.857 13 residues pruned to eliminate duplicates Z: 8 4.067 1.556 0.318 0.324 0.714 0.286 N 1.274 6 residues pruned to eliminate duplicates Z: 9 10.063 1.709 0.527 0.818 0.875 0.125 N 1.183 9 residues pruned to eliminate duplicates Z: 13 12.781 1.742 0.672 0.593 0.917 0.500 N 1.265 19 residues pruned to eliminate duplicates Z: 8 11.484 1.814 0.806 0.844 0.857 0.429 N 1.150 8 residues pruned to eliminate duplicates Z: 12 10.151 1.721 0.683 0.607 0.909 0.636 N 1.050 12 residues pruned to eliminate duplicates Z: 6 4.793 1.561 0.542 0.569 0.800 0.600 N 1.041 6 residues pruned to eliminate duplicates Z: 12 11.279 1.743 0.516 0.631 1.000 0.545 N 1.138 12 residues pruned to eliminate duplicates Z: 7 3.631 1.756 0.596 0.436 0.833 0.667 CB 0.678 7 residues pruned to eliminate duplicates Z: 7 6.484 1.693 0.953 0.369 0.667 0.333 N 1.382 7 residues pruned to eliminate duplicates Z: 9 6.697 1.624 0.712 0.407 0.750 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 4.117 1.756 0.230 0.216 0.875 0.250 N 1.076 9 residues pruned to eliminate duplicates Z: 8 4.663 1.691 0.127 0.302 1.000 0.429 N 1.153 8 residues pruned to eliminate duplicates Z: 6 6.732 1.963 0.163 0.267 1.000 0.600 O 1.721 6 residues pruned to eliminate duplicates Z: 8 3.094 1.821 0.497 0.344 0.571 0.286 N 0.890 6 residues pruned to eliminate duplicates Z: 14 17.793 2.002 0.813 0.877 1.000 0.846 CB 0.987 16 residues pruned to eliminate duplicates Z: 11 21.018 2.037 0.777 0.821 1.000 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 22 18.736 2.017 0.373 0.714 0.905 0.619 CB 1.344 22 residues pruned to eliminate duplicates Z: 25 19.140 1.943 0.598 0.617 0.958 0.542 CB 1.176 22 residues pruned to eliminate duplicates Z: 22 22.197 1.948 0.788 0.852 0.952 0.667 CB 1.080 22 residues pruned to eliminate duplicates Z: 19 21.138 1.905 0.877 0.632 0.889 0.556 CB 1.385 20 residues pruned to eliminate duplicates Z: 22 19.682 1.896 0.816 0.771 0.952 0.571 CB 1.030 22 residues pruned to eliminate duplicates Z: 23 20.445 2.039 0.670 0.679 0.818 0.591 CB 1.327 23 residues pruned to eliminate duplicates Z: 25 24.137 1.949 0.789 0.701 0.875 0.542 CB 1.344 26 residues pruned to eliminate duplicates Z: 15 31.325 2.155 0.874 0.929 1.000 0.714 CB 1.451 15 residues pruned to eliminate duplicates Z: 22 30.346 2.102 0.773 0.777 1.000 0.571 CB 1.391 20 residues pruned to eliminate duplicates Z: 22 19.877 1.949 0.923 0.821 0.810 0.571 CB 1.082 22 residues pruned to eliminate duplicates Z: 20 24.391 2.095 0.845 0.802 0.789 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 25 26.491 1.960 0.826 0.724 0.875 0.458 CB 1.411 25 residues pruned to eliminate duplicates Z: 24 30.944 1.993 0.754 0.822 1.000 0.565 CB 1.397 28 residues pruned to eliminate duplicates Z: 23 26.169 1.898 0.773 0.875 0.955 0.500 CB 1.263 23 residues pruned to eliminate duplicates Z: 23 27.626 1.940 0.874 0.820 0.909 0.727 CB 1.351 23 residues pruned to eliminate duplicates Z: 23 32.585 2.045 0.842 0.831 1.000 0.636 CB 1.386 26 residues pruned to eliminate duplicates Z: 23 28.391 1.913 0.921 0.854 0.909 0.545 CB 1.338 23 residues pruned to eliminate duplicates Z: 7 4.752 1.660 0.032 0.508 1.000 0.500 CB 1.124 Z: 8 3.834 1.624 -0.059 0.450 0.857 0.286 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 8.906 1.604 0.477 0.659 1.000 0.571 CB 1.226 7 residues pruned to eliminate duplicates Z: 17 13.577 1.760 0.729 0.789 0.875 0.688 CB 0.989 17 residues pruned to eliminate duplicates Z: 21 10.818 1.720 0.376 0.596 0.850 0.600 CB 1.097 21 residues pruned to eliminate duplicates Z: 14 7.084 1.591 0.502 0.260 0.846 0.385 N 1.278 14 residues pruned to eliminate duplicates Z: 18 18.796 1.769 0.699 0.715 1.000 0.706 CB 1.248 18 residues pruned to eliminate duplicates Z: 19 16.586 1.765 0.567 0.814 0.944 0.667 CB 1.139 19 residues pruned to eliminate duplicates Z: 15 13.812 1.911 0.573 0.756 0.786 0.714 CB 1.245 15 residues pruned to eliminate duplicates Z: 16 16.833 1.817 0.635 0.766 0.933 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 18 14.448 1.790 0.580 0.843 0.882 0.588 CB 1.045 18 residues pruned to eliminate duplicates Z: 16 14.798 1.890 0.671 0.489 0.933 0.533 CB 1.310 16 residues pruned to eliminate duplicates Z: 17 17.699 1.871 0.731 0.778 0.812 0.688 CB 1.315 17 residues pruned to eliminate duplicates Z: 14 18.106 1.884 1.000 0.753 0.923 0.692 N 1.152 14 residues pruned to eliminate duplicates Z: 15 19.698 1.877 0.804 0.832 0.929 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 15.573 1.912 0.537 0.814 0.923 0.538 N 1.212 14 residues pruned to eliminate duplicates Z: 19 11.370 1.748 0.724 0.501 0.833 0.556 CB 1.066 19 residues pruned to eliminate duplicates Z: 19 19.468 1.806 0.922 0.791 0.944 0.611 CB 1.084 17 residues pruned to eliminate duplicates Z: 16 16.776 1.818 0.714 0.809 1.000 0.800 CB 1.062 16 residues pruned to eliminate duplicates Z: 10 8.721 1.552 0.942 0.383 1.000 0.111 CB 1.092 10 residues pruned to eliminate duplicates Z: 15 8.699 1.559 0.891 0.148 0.857 0.143 N 1.419 15 residues pruned to eliminate duplicates Z: 17 14.168 1.764 0.662 0.536 0.938 0.438 N 1.244 17 residues pruned to eliminate duplicates Z: 9 8.449 1.706 0.765 0.505 1.000 0.625 CB 0.987 5 residues pruned to eliminate duplicates Z: 6 5.492 1.838 -0.078 0.757 1.000 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 9 5.695 1.763 0.313 0.393 0.875 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 5.347 1.856 0.115 0.714 0.714 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 5.660 1.868 0.134 0.632 0.714 0.714 N 1.249 8 residues pruned to eliminate duplicates Z: 10 8.877 1.732 0.420 0.851 0.778 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 12 8.385 1.683 0.385 0.666 0.818 0.182 N 1.137 10 residues pruned to eliminate duplicates Z: 11 11.300 1.703 0.705 0.777 0.900 0.400 CB 1.071 12 residues pruned to eliminate duplicates Z: 13 10.326 1.600 0.587 0.774 0.833 0.250 CB 1.105 13 residues pruned to eliminate duplicates Z: 9 4.216 1.612 0.687 0.348 0.625 0.375 N 1.035 9 residues pruned to eliminate duplicates Z: 10 4.795 1.457 0.553 0.524 0.667 0.333 N 1.034 8 residues pruned to eliminate duplicates Z: 7 7.452 1.500 0.263 0.817 1.000 1.000 N 1.218 8 residues pruned to eliminate duplicates Z: 8 4.765 1.387 0.214 0.679 0.857 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 12 8.368 1.496 0.221 0.735 0.909 0.455 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 6.187 1.496 0.227 0.758 0.778 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 3.557 1.895 0.061 0.557 1.000 0.600 CB 0.749 Z: 6 9.815 1.981 0.632 0.813 1.000 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 6.962 1.668 0.369 0.769 0.857 0.571 CB 1.059 7 residues pruned to eliminate duplicates Z: 6 11.295 2.051 0.969 0.822 1.000 0.600 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 10.068 1.781 0.720 0.576 0.857 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 10.299 1.887 0.578 0.611 0.857 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 7 2.321 1.211 0.742 0.250 0.833 0.500 CB 0.718 3 residues pruned to eliminate duplicates Z: 14 24.944 2.111 0.906 0.697 1.000 0.692 CB 1.437 20 residues pruned to eliminate duplicates Z: 14 26.831 2.111 0.805 0.775 1.000 0.692 CB 1.532 14 residues pruned to eliminate duplicates Z: 14 22.431 2.174 0.787 0.687 0.923 0.462 CB 1.461 15 residues pruned to eliminate duplicates Z: 13 19.795 1.919 1.000 0.670 0.917 0.333 CB 1.388 11 residues pruned to eliminate duplicates Z: 11 25.830 2.237 1.002 0.775 0.900 0.500 CB 1.589 12 residues pruned to eliminate duplicates Z: 11 30.547 2.183 1.106 0.756 1.000 0.400 N 1.673 12 residues pruned to eliminate duplicates Z: 13 28.628 1.946 1.124 0.785 1.000 0.667 CA 1.556 11 residues pruned to eliminate duplicates Z: 11 26.122 2.172 1.215 0.790 0.900 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 20.553 2.124 1.075 0.422 1.000 0.545 CB 1.526 12 residues pruned to eliminate duplicates Z: 14 9.368 2.046 0.621 0.447 0.769 0.462 CB 1.076 14 residues pruned to eliminate duplicates Z: 11 11.782 1.628 0.421 0.877 1.000 0.800 CB 1.170 7 residues pruned to eliminate duplicates Z: 11 8.867 1.567 0.457 0.858 1.000 0.900 CB 0.905 11 residues pruned to eliminate duplicates Z: 10 11.116 1.743 0.422 0.841 1.000 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 4.395 1.669 0.117 0.513 0.800 0.400 CB 1.301 6 residues pruned to eliminate duplicates Z: 10 6.521 1.831 0.080 0.684 0.889 0.778 CB 1.044 10 residues pruned to eliminate duplicates Z: 6 4.228 1.789 0.244 0.363 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 11 9.650 1.711 0.499 0.636 0.800 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 7.076 1.825 0.503 0.673 0.800 0.800 N 1.230 6 residues pruned to eliminate duplicates Z: 11 11.844 1.875 0.476 0.844 0.900 0.800 CB 1.119 11 residues pruned to eliminate duplicates Z: 12 11.213 1.807 0.386 0.853 0.909 0.636 CB 1.097 12 residues pruned to eliminate duplicates Z: 6 6.167 1.677 0.565 0.783 1.000 0.400 CB 0.820 6 residues pruned to eliminate duplicates Z: 13 10.481 1.752 0.521 0.821 0.917 0.667 CB 0.938 13 residues pruned to eliminate duplicates Z: 8 3.738 1.821 0.554 0.293 0.714 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 13 5.356 1.510 0.386 0.554 0.917 0.417 CB 0.765 Z: 9 3.091 1.451 0.413 0.766 1.000 0.500 CB 0.421 9 residues pruned to eliminate duplicates Z: 7 5.758 1.887 0.361 0.553 1.000 0.833 CB 0.869 8 residues pruned to eliminate duplicates Z: 10 6.486 1.451 0.491 0.677 1.000 0.444 CB 0.849 6 1.547 1.527 0.114 0.648 0.800 0.800 CB 0.443 ? Z: 6 3.207 1.537 0.170 0.281 0.800 0.400 CA 1.275 Z: 7 8.198 1.884 0.386 0.535 1.000 0.833 CA 1.238 13 residues pruned to eliminate duplicates Z: 18 12.094 1.967 0.326 0.386 0.882 0.471 CB 1.439 16 residues pruned to eliminate duplicates Z: 9 4.476 1.461 0.784 0.544 0.750 0.750 CB 0.775 9 residues pruned to eliminate duplicates Z: 16 13.331 2.087 0.344 0.407 0.867 0.600 CB 1.561 17 residues pruned to eliminate duplicates Z: 6 4.339 1.782 0.345 0.341 0.800 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 18 14.079 1.985 0.499 0.344 0.882 0.529 N 1.542 18 residues pruned to eliminate duplicates Z: 15 10.762 1.940 0.713 0.303 0.786 0.357 CB 1.371 15 residues pruned to eliminate duplicates Z: 19 10.701 1.886 0.374 0.344 0.833 0.389 CB 1.384 19 residues pruned to eliminate duplicates Z: 9 8.927 1.609 0.356 0.697 0.875 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 10 6.917 1.509 0.256 0.745 0.889 0.444 CB 1.100 10 residues pruned to eliminate duplicates Z: 10 5.156 1.518 0.421 0.460 0.778 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 12 7.444 1.502 0.497 0.466 0.909 0.545 N 1.137 12 residues pruned to eliminate duplicates Z: 16 6.478 1.599 0.266 0.474 0.800 0.600 CB 1.060 9 residues pruned to eliminate duplicates Z: 10 6.008 1.546 0.389 0.511 0.778 0.333 N 1.187 10 residues pruned to eliminate duplicates 6 1.960 1.574 0.410 0.224 0.400 0.200 N 1.364 ? Z: 8 3.577 1.618 0.372 0.448 1.000 0.429 CB 0.643 Z: 6 2.630 1.410 0.429 0.384 1.000 0.600 N 0.660 6 residues pruned to eliminate duplicates Z: 12 5.228 1.758 0.603 0.362 0.545 0.364 CB 1.190 12 residues pruned to eliminate duplicates Z: 9 6.852 1.702 0.349 0.460 0.875 0.625 N 1.256 6 residues pruned to eliminate duplicates Z: 13 22.981 2.090 0.552 0.801 1.000 0.750 CB 1.572 13 residues pruned to eliminate duplicates Z: 13 5.275 1.726 0.258 0.260 0.750 0.250 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 15.945 1.936 0.370 0.773 1.000 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 15 16.040 1.967 0.468 0.741 0.929 0.786 CB 1.289 15 residues pruned to eliminate duplicates Z: 12 22.822 2.083 0.604 0.858 1.000 0.909 CB 1.516 12 residues pruned to eliminate duplicates Z: 14 18.354 2.014 0.478 0.745 0.923 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 30 27.399 1.980 0.619 0.652 0.966 0.724 CB 1.427 29 residues pruned to eliminate duplicates Z: 13 22.435 1.980 0.645 0.862 1.000 0.917 CB 1.460 13 residues pruned to eliminate duplicates Z: 12 9.896 1.939 0.423 0.406 0.909 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 18 8.313 2.051 0.328 0.327 0.647 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 12 7.873 1.976 0.445 0.392 0.727 0.455 CB 1.281 12 residues pruned to eliminate duplicates Z: 23 7.200 1.847 0.535 0.204 0.636 0.318 CB 1.209 23 residues pruned to eliminate duplicates Z: 31 21.817 1.939 0.394 0.619 0.933 0.700 CB 1.412 31 residues pruned to eliminate duplicates Z: 23 14.192 1.994 0.510 0.366 0.773 0.455 CB 1.502 23 residues pruned to eliminate duplicates Z: 10 3.222 1.962 0.282 0.229 0.667 0.556 CB 0.879 10 residues pruned to eliminate duplicates Z: 11 5.299 1.949 0.666 0.252 0.700 0.400 CB 0.981 11 residues pruned to eliminate duplicates Z: 18 17.143 1.885 0.735 0.536 0.941 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 17 13.261 1.874 0.696 0.390 0.875 0.562 CB 1.340 17 residues pruned to eliminate duplicates Z: 13 13.054 1.999 0.644 0.439 0.833 0.667 CB 1.465 13 residues pruned to eliminate duplicates Z: 17 9.210 1.924 0.581 0.300 0.750 0.500 CB 1.262 17 residues pruned to eliminate duplicates Z: 18 7.109 1.612 0.455 0.305 0.765 0.529 CB 1.193 18 residues pruned to eliminate duplicates Z: 26 13.015 1.926 0.608 0.369 0.680 0.360 CB 1.422 26 residues pruned to eliminate duplicates Z: 19 14.865 1.888 0.634 0.576 0.889 0.778 CB 1.187 19 residues pruned to eliminate duplicates Z: 30 23.725 1.995 0.617 0.612 0.862 0.759 CB 1.424 30 residues pruned to eliminate duplicates Z: 18 16.723 1.925 0.726 0.508 0.882 0.706 CB 1.373 18 residues pruned to eliminate duplicates Z: 18 17.096 1.898 0.642 0.519 0.941 0.765 CB 1.387 18 residues pruned to eliminate duplicates Z: 24 11.370 1.800 0.454 0.442 0.870 0.609 CB 1.105 24 residues pruned to eliminate duplicates Z: 18 5.565 1.527 0.606 0.404 0.824 0.471 CB 0.740 11 residues pruned to eliminate duplicates Z: 8 3.186 1.404 0.159 0.536 1.000 0.714 CB 0.714 8 residues pruned to eliminate duplicates Z: 7 6.290 1.997 -0.084 0.502 1.000 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 9 6.283 1.981 -0.042 0.445 0.875 0.625 CB 1.415 9 residues pruned to eliminate duplicates Z: 21 11.717 1.948 0.213 0.504 0.850 0.650 CB 1.299 21 residues pruned to eliminate duplicates Z: 19 12.171 2.013 0.290 0.495 0.889 0.444 CB 1.249 19 residues pruned to eliminate duplicates Z: 20 14.716 2.051 0.449 0.541 0.895 0.579 CB 1.220 20 residues pruned to eliminate duplicates Z: 19 13.594 2.020 0.363 0.525 0.889 0.500 CB 1.277 19 residues pruned to eliminate duplicates Z: 18 10.497 2.006 0.331 0.447 0.824 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 21 9.692 1.997 0.093 0.460 0.800 0.450 CB 1.293 21 residues pruned to eliminate duplicates Z: 20 11.556 1.989 0.131 0.384 0.947 0.474 CB 1.406 20 residues pruned to eliminate duplicates Z: 19 9.985 2.019 0.219 0.405 0.778 0.333 CB 1.359 19 residues pruned to eliminate duplicates Z: 21 10.938 1.995 0.219 0.522 0.800 0.350 CB 1.230 21 residues pruned to eliminate duplicates Z: 19 11.224 2.053 0.379 0.509 0.778 0.444 CB 1.190 19 residues pruned to eliminate duplicates Z: 21 10.750 2.000 0.282 0.435 0.800 0.450 CB 1.253 21 residues pruned to eliminate duplicates Z: 27 9.667 1.868 0.535 0.279 0.654 0.308 CB 1.298 27 residues pruned to eliminate duplicates Z: 21 9.110 1.924 0.284 0.486 0.700 0.450 CB 1.195 21 residues pruned to eliminate duplicates Z: 20 10.449 1.972 0.214 0.464 0.789 0.421 CB 1.316 25 residues pruned to eliminate duplicates Z: 21 10.696 1.978 0.276 0.360 0.800 0.450 CB 1.377 21 residues pruned to eliminate duplicates Z: 20 11.400 1.971 0.400 0.435 0.789 0.474 CB 1.284 20 residues pruned to eliminate duplicates Z: 24 9.761 1.758 0.337 0.300 0.826 0.348 CB 1.311 24 residues pruned to eliminate duplicates Z: 8 4.663 1.670 0.315 0.390 0.714 0.286 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 3.222 1.426 0.293 0.467 0.800 0.400 O 1.010 6 residues pruned to eliminate duplicates Z: 12 7.382 1.767 0.474 0.531 0.818 0.545 CB 1.013 12 residues pruned to eliminate duplicates Z: 39 21.643 2.074 0.531 0.423 0.895 0.579 CB 1.339 43 residues pruned to eliminate duplicates Z: 20 18.205 1.950 0.341 0.827 0.947 0.737 CB 1.271 20 residues pruned to eliminate duplicates Z: 33 28.304 2.095 0.534 0.607 0.969 0.656 CB 1.451 33 residues pruned to eliminate duplicates Z: 35 16.588 1.922 0.435 0.470 0.853 0.412 CB 1.246 35 residues pruned to eliminate duplicates Z: 17 13.365 1.848 0.510 0.630 0.812 0.500 CB 1.303 17 residues pruned to eliminate duplicates Z: 28 30.410 2.175 0.534 0.676 1.000 0.741 CB 1.492 48 residues pruned to eliminate duplicates Z: 21 28.201 2.012 0.619 0.826 1.000 0.900 CB 1.460 19 residues pruned to eliminate duplicates Z: 17 27.371 2.042 0.795 0.876 1.000 0.750 CB 1.356 17 residues pruned to eliminate duplicates Z: 33 21.718 2.082 0.493 0.559 0.906 0.500 CB 1.288 33 residues pruned to eliminate duplicates Z: 32 23.452 2.027 0.546 0.626 0.903 0.710 CB 1.322 32 residues pruned to eliminate duplicates Z: 35 21.768 2.041 0.601 0.559 0.824 0.529 CB 1.310 35 residues pruned to eliminate duplicates Z: 51 25.615 2.041 0.512 0.597 0.880 0.500 CB 1.216 30 residues pruned to eliminate duplicates Z: 19 22.933 2.066 0.642 0.849 0.889 0.611 CB 1.329 19 residues pruned to eliminate duplicates Z: 30 24.733 2.144 0.635 0.661 0.897 0.552 CB 1.259 30 residues pruned to eliminate duplicates Z: 56 24.137 2.050 0.534 0.479 0.873 0.400 CB 1.211 57 residues pruned to eliminate duplicates Z: 11 20.312 2.249 0.841 0.898 0.900 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 35 19.637 2.045 0.627 0.586 0.824 0.471 CB 1.132 35 residues pruned to eliminate duplicates Z: 31 16.771 2.056 0.597 0.504 0.800 0.500 CB 1.161 31 residues pruned to eliminate duplicates Z: 56 23.714 2.051 0.498 0.505 0.836 0.564 CB 1.239 56 residues pruned to eliminate duplicates Z: 51 23.276 2.064 0.424 0.521 0.860 0.440 CB 1.276 51 residues pruned to eliminate duplicates Z: 34 20.134 2.068 0.570 0.587 0.818 0.364 CB 1.214 34 residues pruned to eliminate duplicates Z: 57 26.911 2.104 0.514 0.511 0.857 0.446 CB 1.302 57 residues pruned to eliminate duplicates Z: 17 13.328 2.217 0.368 0.551 0.812 0.625 CB 1.287 17 residues pruned to eliminate duplicates Z: 30 23.667 2.171 0.536 0.650 0.828 0.586 CB 1.384 30 residues pruned to eliminate duplicates Z: 28 27.404 2.205 0.525 0.672 0.926 0.704 CB 1.445 28 residues pruned to eliminate duplicates Z: 48 26.842 2.153 0.699 0.565 0.872 0.574 CB 1.152 48 residues pruned to eliminate duplicates Z: 44 22.283 2.064 0.562 0.477 0.837 0.535 CB 1.289 44 residues pruned to eliminate duplicates Z: 45 30.765 2.201 0.606 0.612 0.864 0.727 CB 1.366 45 residues pruned to eliminate duplicates Z: 11 9.608 2.137 0.544 0.239 0.800 0.600 CB 1.557 11 residues pruned to eliminate duplicates Z: 38 23.272 2.164 0.549 0.561 0.784 0.486 CB 1.372 38 residues pruned to eliminate duplicates Z: 23 11.468 1.956 0.515 0.270 0.818 0.318 CB 1.309 35 residues pruned to eliminate duplicates Z: 20 16.096 2.252 0.737 0.511 0.737 0.368 CB 1.267 20 residues pruned to eliminate duplicates Z: 58 26.140 2.096 0.577 0.479 0.842 0.491 CB 1.270 58 residues pruned to eliminate duplicates Z: 37 13.290 1.981 0.631 0.403 0.722 0.417 CB 1.052 37 residues pruned to eliminate duplicates Z: 14 11.684 2.262 0.802 0.338 0.692 0.308 CB 1.369 14 residues pruned to eliminate duplicates Z: 24 17.858 2.123 0.904 0.494 0.870 0.348 CB 1.066 24 residues pruned to eliminate duplicates Z: 22 20.075 2.187 0.911 0.515 0.857 0.381 CB 1.204 22 residues pruned to eliminate duplicates Z: 15 17.262 2.108 1.056 0.631 0.857 0.571 CB 1.098 15 residues pruned to eliminate duplicates Z: 20 15.068 2.176 0.988 0.479 0.684 0.368 CB 1.192 20 residues pruned to eliminate duplicates Z: 57 25.126 1.984 0.732 0.468 0.786 0.518 CB 1.284 57 residues pruned to eliminate duplicates Z: 22 16.641 2.188 0.845 0.487 0.714 0.429 CB 1.276 21 residues pruned to eliminate duplicates Z: 12 19.774 1.964 0.730 0.849 1.000 0.818 CB 1.301 12 residues pruned to eliminate duplicates Z: 13 22.465 2.060 0.821 0.852 0.917 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 11 24.240 2.201 0.862 0.898 1.000 0.500 CB 1.338 12 residues pruned to eliminate duplicates Z: 12 20.834 2.125 1.061 0.802 0.909 0.455 CB 1.212 12 residues pruned to eliminate duplicates Z: 6 9.450 1.931 0.115 0.734 1.000 0.400 CB 1.589 Z: 7 8.896 1.736 0.646 0.581 1.000 0.500 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 9.905 2.067 0.066 0.750 1.000 0.400 CB 1.608 6 residues pruned to eliminate duplicates Z: 7 7.128 1.875 0.169 0.710 0.833 0.167 CA 1.317 7 residues pruned to eliminate duplicates Z: 6 6.629 1.839 0.537 0.589 1.000 0.400 CB 0.964 5 residues pruned to eliminate duplicates Z: 6 8.340 1.586 0.507 0.749 1.000 0.600 CB 1.249 7 residues pruned to eliminate duplicates Z: 6 5.259 1.560 0.177 0.809 1.000 0.600 O 0.978 6 residues pruned to eliminate duplicates Z: 11 7.626 1.612 0.358 0.669 0.800 0.600 N 1.178 10 residues pruned to eliminate duplicates Z: 11 8.339 1.634 0.267 0.789 1.000 0.600 CB 0.988 14 residues pruned to eliminate duplicates Z: 13 8.999 1.636 0.179 0.843 1.000 0.667 CB 1.003 15 residues pruned to eliminate duplicates Z: 12 7.556 1.625 0.305 0.796 0.909 0.636 CB 0.911 12 residues pruned to eliminate duplicates Z: 8 5.602 1.750 0.362 0.644 0.857 0.143 CB 0.906 8 residues pruned to eliminate duplicates Z: 11 6.684 1.742 0.211 0.708 0.800 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 11 6.508 1.703 0.086 0.716 1.000 0.300 CB 0.915 11 residues pruned to eliminate duplicates Z: 7 6.600 1.641 0.227 0.845 1.000 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 15 6.615 1.697 0.467 0.324 0.786 0.429 N 1.097 12 residues pruned to eliminate duplicates Z: 8 4.016 1.722 -0.056 0.714 1.000 0.571 CB 0.769 8 residues pruned to eliminate duplicates Z: 14 6.880 1.749 0.459 0.455 0.846 0.538 N 0.925 13 residues pruned to eliminate duplicates Z: 12 11.714 1.804 0.405 0.737 0.909 0.545 N 1.239 12 residues pruned to eliminate duplicates Z: 18 15.340 1.821 0.359 0.670 1.000 0.706 CB 1.286 18 residues pruned to eliminate duplicates Z: 27 15.858 1.827 0.534 0.503 0.885 0.423 CB 1.251 29 residues pruned to eliminate duplicates Z: 10 10.877 1.969 0.366 0.805 0.778 0.667 N 1.329 10 residues pruned to eliminate duplicates Z: 12 8.665 1.924 0.490 0.606 0.727 0.455 N 1.134 12 residues pruned to eliminate duplicates Z: 27 15.513 1.916 0.407 0.611 0.769 0.654 CB 1.321 27 residues pruned to eliminate duplicates Z: 27 15.021 1.854 0.202 0.602 0.923 0.654 CB 1.299 27 residues pruned to eliminate duplicates Z: 13 15.705 1.847 0.602 0.562 1.000 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 17 15.839 1.989 0.279 0.736 0.875 0.688 N 1.439 17 residues pruned to eliminate duplicates Z: 19 16.795 1.925 0.413 0.684 0.889 0.611 N 1.383 19 residues pruned to eliminate duplicates Z: 27 9.944 1.867 0.386 0.417 0.731 0.423 CB 1.125 27 residues pruned to eliminate duplicates Z: 22 13.189 1.902 0.547 0.598 0.762 0.524 CB 1.169 22 residues pruned to eliminate duplicates Z: 17 8.541 1.795 0.307 0.373 0.812 0.438 CB 1.283 17 residues pruned to eliminate duplicates Z: 19 14.941 1.892 0.328 0.634 0.889 0.500 CB 1.391 19 residues pruned to eliminate duplicates Z: 20 19.976 1.915 0.486 0.617 1.000 0.684 CB 1.441 20 residues pruned to eliminate duplicates Z: 23 12.696 1.794 0.442 0.443 0.864 0.500 CB 1.286 23 residues pruned to eliminate duplicates Z: 20 19.462 1.934 0.502 0.641 0.895 0.632 CB 1.506 20 residues pruned to eliminate duplicates Z: 14 8.540 1.822 0.428 0.387 0.846 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 12 8.813 1.850 0.420 0.419 0.818 0.545 CB 1.346 12 residues pruned to eliminate duplicates Z: 11 8.149 1.854 0.386 0.418 0.900 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 5.677 1.813 0.381 0.343 0.700 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 25 9.629 1.741 0.412 0.351 0.833 0.333 CB 1.128 25 residues pruned to eliminate duplicates Z: 12 10.306 1.900 0.550 0.450 0.818 0.455 CB 1.357 13 residues pruned to eliminate duplicates Z: 6 4.128 1.802 0.211 0.784 0.800 0.600 CB 0.823 Z: 6 5.414 1.589 0.351 0.659 1.000 0.600 CB 0.973 5 residues pruned to eliminate duplicates Z: 7 3.323 1.619 0.248 0.480 0.833 0.833 CB 0.822 Z: 6 4.603 1.879 0.269 0.285 0.800 0.200 CB 1.374 13 residues pruned to eliminate duplicates Z: 8 5.327 1.995 0.009 0.414 0.857 0.429 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 3.601 1.682 0.151 0.197 0.875 0.250 N 1.078 3 residues pruned to eliminate duplicates 424 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 6 D: 6 E: 8 F: 7 G: 9 H: 9 I: 7 J: 8 K: 12 L: 23 M: 8 N: 22 O: 11 P: 12 Q: 6 R: 15 S: 15 T: 18 U: 8 V: 7 W: 31 X: 70 Y: 6 Z: 6 Z: 13 Z: 24 Z: 21 Z: 13 CC for partial structure against native data = 22.21 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.535, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.702, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.712, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.712, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3211 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 704 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 19.117 2.053 0.977 0.710 0.900 0.500 CB 1.367 B: 20 24.110 1.965 0.614 0.819 0.947 0.632 CB 1.395 C: 20 19.271 2.028 0.402 0.858 0.895 0.684 CB 1.279 20 residues pruned to eliminate duplicates D: 29 22.904 2.127 0.496 0.678 0.893 0.679 CB 1.293 20 residues pruned to eliminate duplicates E: 11 26.415 2.093 0.888 0.867 1.000 0.700 CA 1.547 11 residues pruned to eliminate duplicates F: 18 8.437 1.884 0.130 0.341 0.824 0.412 CB 1.388 G: 11 23.978 2.149 0.678 0.880 1.000 0.900 CB 1.524 H: 9 6.614 1.803 0.006 0.852 1.000 0.750 CB 0.954 I: 22 24.807 1.989 0.688 0.863 0.857 0.571 CB 1.381 J: 12 19.416 2.045 0.744 0.906 0.909 0.636 CB 1.285 12 residues pruned to eliminate duplicates K: 13 19.303 1.883 0.530 0.808 1.000 0.500 CB 1.478 L: 6 6.888 1.729 0.090 0.720 1.000 0.600 CB 1.340 M: 10 10.940 2.197 0.381 0.409 1.000 0.444 CB 1.322 10 residues pruned to eliminate duplicates N: 19 17.240 1.995 0.383 0.865 0.889 0.722 CB 1.214 19 residues pruned to eliminate duplicates O: 6 3.265 1.860 0.155 0.337 0.600 0.400 CB 1.353 P: 7 5.792 1.864 0.395 0.371 0.667 0.500 O 1.565 Q: 16 21.269 2.024 0.453 0.858 0.933 0.867 CB 1.473 16 residues pruned to eliminate duplicates R: 13 21.412 2.276 0.660 0.740 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates S: 11 10.765 1.843 0.383 0.800 0.900 0.800 CB 1.141 T: 19 26.556 1.961 0.519 0.881 1.000 0.889 CB 1.521 U: 21 23.036 2.018 0.526 0.834 0.850 0.700 CB 1.475 22 residues pruned to eliminate duplicates V: 13 12.055 1.802 0.370 0.867 1.000 0.917 CB 1.031 11 residues pruned to eliminate duplicates W: 20 20.934 1.924 0.599 0.768 0.947 0.684 CB 1.299 20 residues pruned to eliminate duplicates X: 6 6.542 1.712 0.992 0.693 1.000 0.800 N 0.719 Y: 20 25.728 2.071 0.696 0.879 0.895 0.579 CB 1.362 21 residues pruned to eliminate duplicates Z: 6 6.460 1.576 0.312 0.658 1.000 0.800 CB 1.206 5 residues pruned to eliminate duplicates Z: 8 2.336 1.889 -0.165 0.333 0.714 0.286 CB 0.941 Z: 11 21.765 1.994 0.846 0.908 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 20 11.091 2.035 0.213 0.559 0.842 0.526 CB 1.157 Z: 33 25.812 2.020 0.448 0.673 1.000 0.562 CB 1.330 29 residues pruned to eliminate duplicates Z: 18 26.823 2.008 0.779 0.814 0.882 0.824 CA 1.571 18 residues pruned to eliminate duplicates Z: 6 2.285 1.307 0.651 0.511 0.800 0.400 N 0.586 Z: 17 10.238 1.959 0.390 0.265 0.875 0.438 CB 1.404 7 residues pruned to eliminate duplicates Z: 17 15.469 1.842 0.578 0.887 1.000 0.750 CB 0.959 Z: 10 2.012 1.713 -0.086 0.201 0.556 0.333 CB 1.101 Z: 35 24.933 2.100 0.525 0.622 0.912 0.618 CB 1.305 37 residues pruned to eliminate duplicates Z: 14 11.277 1.953 0.330 0.599 0.923 0.462 CB 1.187 Z: 12 16.290 2.006 0.694 0.778 0.909 0.636 CB 1.243 12 residues pruned to eliminate duplicates Z: 19 23.475 1.998 0.680 0.852 1.000 0.722 CB 1.219 19 residues pruned to eliminate duplicates Z: 9 3.693 1.554 0.137 0.286 0.750 0.500 CB 1.254 Z: 20 10.661 1.994 0.135 0.372 0.842 0.474 CB 1.472 19 residues pruned to eliminate duplicates Z: 16 28.293 2.075 0.660 0.912 1.000 0.867 CB 1.502 16 residues pruned to eliminate duplicates Z: 14 18.832 1.933 0.539 0.791 0.923 0.615 CB 1.473 13 residues pruned to eliminate duplicates Z: 7 8.403 1.804 0.561 0.670 1.000 0.833 CB 1.041 7 residues pruned to eliminate duplicates Z: 7 3.678 1.834 0.202 0.813 0.500 0.500 CB 1.038 7 residues pruned to eliminate duplicates Z: 22 18.851 1.997 0.281 0.801 0.952 0.619 CB 1.298 21 residues pruned to eliminate duplicates Z: 28 18.325 1.933 0.680 0.500 0.778 0.593 CB 1.396 17 residues pruned to eliminate duplicates Z: 20 15.736 1.839 0.588 0.514 0.895 0.579 CB 1.363 6 residues pruned to eliminate duplicates Z: 20 21.280 1.923 0.253 0.871 1.000 0.947 CB 1.479 20 residues pruned to eliminate duplicates Z: 10 16.813 2.145 0.762 0.607 0.889 0.778 N 1.506 10 residues pruned to eliminate duplicates Z: 11 17.016 2.091 0.495 0.776 0.900 0.400 CB 1.499 11 residues pruned to eliminate duplicates Z: 12 11.334 1.751 0.551 0.561 0.818 0.636 CB 1.450 10 residues pruned to eliminate duplicates Z: 15 7.045 1.812 0.379 0.375 0.714 0.500 CB 1.205 15 residues pruned to eliminate duplicates Z: 6 5.717 1.526 0.579 0.816 0.800 0.600 CB 1.008 Z: 20 20.973 1.945 0.308 0.881 1.000 0.895 CB 1.369 20 residues pruned to eliminate duplicates Z: 6 6.539 1.800 0.538 0.850 1.000 1.000 CB 0.782 Z: 20 23.434 1.958 0.522 0.783 0.947 0.789 CB 1.484 20 residues pruned to eliminate duplicates Z: 6 3.223 1.488 0.362 0.367 0.600 0.600 N 1.366 Z: 15 12.875 1.991 0.426 0.473 1.000 0.500 CB 1.245 17 residues pruned to eliminate duplicates Z: 15 8.823 1.646 0.566 0.825 0.857 0.714 CB 0.806 6 residues pruned to eliminate duplicates Z: 13 23.968 1.962 0.581 0.852 1.000 0.833 CB 1.650 13 residues pruned to eliminate duplicates Z: 30 14.681 1.954 0.150 0.575 0.862 0.655 CB 1.308 30 residues pruned to eliminate duplicates Z: 7 5.659 1.744 0.236 0.834 1.000 0.833 CB 0.803 Z: 7 4.598 1.856 0.392 0.409 0.667 0.500 CB 1.198 Z: 7 5.966 1.686 0.206 0.800 1.000 0.833 CB 0.921 Z: 9 3.324 1.601 0.008 0.358 0.875 0.500 CB 0.970 Z: 11 8.263 1.693 1.212 0.347 0.600 0.400 O 1.373 8 residues pruned to eliminate duplicates Z: 8 3.244 1.922 0.113 0.678 0.857 0.714 CB 0.567 Z: 7 10.252 1.864 0.468 0.791 1.000 0.833 CB 1.184 Z: 6 5.794 1.509 0.144 0.810 1.000 1.000 N 1.146 Z: 11 7.055 1.578 0.338 0.768 0.800 0.600 CB 1.041 Z: 27 17.115 2.009 0.535 0.524 0.769 0.654 CB 1.382 27 residues pruned to eliminate duplicates Z: 12 24.003 2.053 0.600 0.863 1.000 0.818 CA 1.616 11 residues pruned to eliminate duplicates Z: 10 13.267 2.064 0.617 0.775 0.889 0.444 CB 1.169 10 residues pruned to eliminate duplicates Z: 12 14.313 2.014 0.453 0.841 1.000 0.909 CB 1.100 14 residues pruned to eliminate duplicates Z: 9 8.289 1.925 0.115 0.464 0.875 0.375 CB 1.618 9 residues pruned to eliminate duplicates Z: 8 8.759 1.754 0.489 0.646 1.000 0.714 O 1.106 Z: 11 12.033 2.074 0.517 0.370 0.900 0.700 CB 1.544 11 residues pruned to eliminate duplicates Z: 6 5.251 1.807 0.170 0.772 1.000 0.800 CB 0.873 Z: 19 18.412 1.995 0.328 0.855 1.000 0.778 CB 1.209 19 residues pruned to eliminate duplicates Z: 21 10.419 2.014 0.191 0.336 0.800 0.400 CB 1.452 21 residues pruned to eliminate duplicates Z: 31 21.397 2.009 0.497 0.681 0.933 0.700 CB 1.178 31 residues pruned to eliminate duplicates Z: 6 8.199 1.790 0.268 0.789 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 20 25.216 1.946 0.623 0.830 1.000 0.842 CB 1.378 20 residues pruned to eliminate duplicates Z: 8 3.347 1.173 0.364 0.749 0.857 0.571 CB 0.738 7 residues pruned to eliminate duplicates Z: 22 23.075 1.978 0.848 0.862 0.905 0.714 CB 1.119 20 residues pruned to eliminate duplicates Z: 8 5.608 1.916 0.420 0.369 0.571 0.286 CB 1.568 8 residues pruned to eliminate duplicates Z: 8 6.902 2.025 0.783 0.623 0.714 0.286 CB 0.901 Z: 22 26.170 1.967 0.688 0.838 0.857 0.619 CB 1.499 22 residues pruned to eliminate duplicates Z: 7 7.220 1.595 0.309 0.804 1.000 0.667 CB 1.083 Z: 8 3.059 1.425 0.322 0.405 0.714 0.429 CB 0.949 Z: 7 5.808 1.802 0.407 0.353 0.833 0.667 N 1.315 Z: 10 9.566 1.809 0.726 0.485 0.778 0.667 N 1.332 10 residues pruned to eliminate duplicates Z: 9 7.064 1.771 0.014 0.716 0.875 0.500 CB 1.307 Z: 12 11.455 1.986 0.342 0.862 0.727 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 9 5.189 1.587 0.312 0.812 0.875 0.875 CB 0.767 7 residues pruned to eliminate duplicates Z: 18 21.039 1.988 0.635 0.842 1.000 0.529 CB 1.170 18 residues pruned to eliminate duplicates Z: 8 8.558 1.880 0.364 0.795 1.000 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 6 5.755 1.594 0.236 0.592 1.000 0.400 CB 1.196 4 residues pruned to eliminate duplicates Z: 6 7.610 1.625 0.399 0.836 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 15 12.228 2.025 0.309 0.477 1.000 0.500 CB 1.262 17 residues pruned to eliminate duplicates Z: 7 6.336 1.827 -0.010 0.783 1.000 0.833 CB 1.114 5 residues pruned to eliminate duplicates Z: 7 7.579 1.794 0.433 0.842 1.000 1.000 CB 0.897 6 residues pruned to eliminate duplicates Z: 8 2.902 1.791 0.075 0.291 0.857 0.429 CB 0.841 Z: 12 12.910 2.001 0.458 0.452 0.909 0.455 CB 1.542 17 residues pruned to eliminate duplicates Z: 13 20.487 2.031 0.345 0.815 1.000 0.833 N 1.647 13 residues pruned to eliminate duplicates Z: 9 6.506 1.714 0.420 0.844 1.000 0.625 CB 0.703 9 residues pruned to eliminate duplicates Z: 11 22.223 2.114 0.756 0.804 0.900 0.500 N 1.613 11 residues pruned to eliminate duplicates Z: 7 2.659 1.711 -0.107 0.465 1.000 0.833 CB 0.737 7 residues pruned to eliminate duplicates Z: 21 21.479 1.840 0.658 0.785 0.950 0.750 CB 1.290 21 residues pruned to eliminate duplicates Z: 24 12.351 1.752 0.403 0.495 0.826 0.435 CB 1.275 22 residues pruned to eliminate duplicates Z: 7 4.995 1.521 0.250 0.802 1.000 0.833 CB 0.824 Z: 11 5.970 1.531 0.662 0.469 0.800 0.400 CB 0.957 6 1.629 1.589 0.263 0.282 0.800 0.600 CB 0.580 ? Z: 20 26.459 1.977 0.498 0.868 1.000 0.842 CB 1.498 19 residues pruned to eliminate duplicates Z: 6 3.115 1.579 -0.009 0.686 0.800 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 20 21.299 1.956 0.291 0.816 1.000 0.842 CB 1.470 20 residues pruned to eliminate duplicates Z: 21 17.865 1.967 0.284 0.837 0.850 0.650 CB 1.392 21 residues pruned to eliminate duplicates Z: 6 9.454 1.693 0.805 0.845 1.000 1.000 CB 1.029 Z: 17 5.998 1.701 0.213 0.287 0.812 0.375 CB 1.137 Z: 19 10.072 2.096 0.002 0.472 0.833 0.389 CB 1.396 19 residues pruned to eliminate duplicates Z: 8 6.278 1.616 0.621 0.700 0.857 0.429 CB 0.881 8 residues pruned to eliminate duplicates Z: 13 22.570 1.935 0.713 0.845 1.000 0.917 N 1.462 15 residues pruned to eliminate duplicates Z: 7 4.727 1.751 -0.069 0.664 0.833 0.833 CB 1.219 Z: 19 20.223 1.867 0.712 0.874 1.000 0.389 CB 1.086 18 residues pruned to eliminate duplicates Z: 8 7.439 1.825 -0.015 0.694 1.000 0.571 CB 1.310 7 residues pruned to eliminate duplicates Z: 19 22.377 1.923 0.694 0.807 0.944 0.889 CB 1.312 19 residues pruned to eliminate duplicates Z: 6 5.810 1.781 0.015 0.805 1.000 0.800 CB 1.102 Z: 13 8.668 1.666 0.420 0.826 1.000 0.750 CB 0.798 11 residues pruned to eliminate duplicates Z: 17 15.286 1.702 0.617 0.794 1.000 0.688 CB 1.073 17 residues pruned to eliminate duplicates Z: 23 19.315 1.866 0.621 0.766 0.864 0.636 CB 1.245 23 residues pruned to eliminate duplicates Z: 10 5.187 1.852 0.002 0.591 0.778 0.778 CB 1.098 Z: 8 5.617 1.751 0.300 0.487 0.714 0.571 CB 1.322 6 residues pruned to eliminate duplicates Z: 14 24.677 1.949 0.752 0.822 1.000 0.692 CB 1.515 14 residues pruned to eliminate duplicates Z: 7 13.248 2.205 0.385 0.867 0.833 0.833 CB 1.554 7 residues pruned to eliminate duplicates Z: 10 7.997 1.716 0.138 0.638 1.000 0.444 CB 1.199 10 residues pruned to eliminate duplicates Z: 9 3.289 1.687 0.336 0.213 0.625 0.375 CB 1.157 Z: 6 6.288 1.531 0.636 0.724 1.000 0.800 CB 0.917 Z: 6 9.487 1.616 0.634 0.776 1.000 0.400 CB 1.259 Z: 11 6.220 1.853 0.055 0.406 1.000 0.700 CB 1.110 11 residues pruned to eliminate duplicates Z: 9 3.009 1.729 0.202 0.410 0.750 0.625 CB 0.750 9 residues pruned to eliminate duplicates Z: 10 9.665 1.653 0.402 0.723 1.000 0.333 CB 1.136 Z: 24 22.013 1.993 0.562 0.677 0.957 0.696 CB 1.310 24 residues pruned to eliminate duplicates Z: 6 3.214 1.753 0.382 0.364 0.800 0.400 CB 0.858 Z: 9 5.150 1.755 0.386 0.464 0.875 0.625 CB 0.888 Z: 9 2.258 1.466 -0.035 0.248 0.750 0.375 CB 1.006 Z: 11 23.033 2.214 0.924 0.760 0.900 0.400 CB 1.508 10 residues pruned to eliminate duplicates Z: 17 10.320 2.029 0.472 0.405 0.750 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 8 7.310 1.807 0.611 0.490 0.857 0.714 CB 1.118 Z: 6 4.497 1.707 0.311 0.601 0.800 0.600 CB 1.021 Z: 6 2.490 1.513 0.209 0.297 0.800 0.400 CB 0.954 Z: 10 9.917 1.578 0.656 0.833 0.889 0.667 N 1.068 10 residues pruned to eliminate duplicates Z: 9 2.730 1.711 0.165 0.291 0.625 0.500 CB 0.980 Z: 16 14.841 1.918 0.275 0.884 1.000 0.800 CB 1.133 23 residues pruned to eliminate duplicates Z: 16 13.977 1.911 0.404 0.886 1.000 0.800 CB 0.970 16 residues pruned to eliminate duplicates Z: 10 4.385 1.791 0.512 0.891 1.000 0.889 CB 0.388 8 residues pruned to eliminate duplicates Z: 20 29.755 2.052 0.711 0.855 1.000 0.737 CB 1.435 21 residues pruned to eliminate duplicates Z: 14 5.361 1.618 0.370 0.357 0.769 0.308 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 7.841 1.870 0.311 0.363 0.889 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 6 3.010 1.667 -0.061 0.215 1.000 0.400 CB 1.202 Z: 13 4.229 1.699 0.401 0.203 0.750 0.417 CB 0.972 10 residues pruned to eliminate duplicates Z: 12 4.837 1.638 0.223 0.350 0.909 0.636 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 7.711 1.597 0.076 0.817 1.000 0.833 C 1.392 Z: 12 9.585 1.785 1.002 0.807 0.818 0.636 CB 0.756 12 residues pruned to eliminate duplicates Z: 10 12.844 1.647 0.524 0.830 1.000 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 2.955 1.659 0.285 0.387 0.750 0.375 CB 0.737 Z: 22 14.791 1.707 0.703 0.468 0.857 0.524 N 1.337 22 residues pruned to eliminate duplicates Z: 9 6.040 1.560 0.437 0.538 1.000 0.500 CB 0.918 Z: 7 4.007 1.492 0.491 0.433 0.667 0.333 CB 1.182 Z: 7 4.778 1.487 0.173 0.560 1.000 0.667 N 1.055 7 residues pruned to eliminate duplicates Z: 33 19.113 2.005 0.437 0.618 0.844 0.562 CB 1.244 32 residues pruned to eliminate duplicates Z: 23 21.873 2.057 0.455 0.617 0.955 0.773 CB 1.461 23 residues pruned to eliminate duplicates Z: 10 6.890 1.468 0.182 0.658 0.889 0.556 O 1.287 10 residues pruned to eliminate duplicates Z: 6 2.612 1.371 0.179 0.443 0.800 0.400 CB 0.958 Z: 7 5.614 1.665 0.089 0.807 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 2.805 1.677 0.833 0.834 1.000 0.833 CB 0.279 Z: 38 20.063 1.886 0.685 0.677 0.838 0.514 CB 1.053 43 residues pruned to eliminate duplicates Z: 19 10.825 1.763 0.338 0.630 0.889 0.444 CB 1.077 Z: 6 4.223 1.670 0.183 0.298 0.800 0.400 O 1.498 Z: 6 3.191 1.402 0.598 0.428 0.800 0.600 O 0.858 Z: 11 7.456 1.742 0.013 0.683 0.900 0.800 CB 1.254 Z: 12 3.861 1.512 0.375 0.456 0.818 0.455 CB 0.716 Z: 11 4.629 1.608 0.244 0.502 0.800 0.500 CB 0.912 Z: 20 6.713 1.652 0.234 0.460 0.737 0.526 CB 1.068 17 residues pruned to eliminate duplicates Z: 12 4.135 1.522 0.127 0.317 0.727 0.545 N 1.224 8 1.238 1.242 0.117 0.321 0.571 0.429 CB 0.720 ? Z: 6 6.161 1.987 0.348 0.873 1.000 1.000 CB 0.749 6 residues pruned to eliminate duplicates Z: 6 5.199 1.763 0.771 0.750 1.000 0.600 CB 0.596 6 residues pruned to eliminate duplicates Z: 9 9.229 1.607 0.765 0.642 0.875 0.375 CB 1.151 8 residues pruned to eliminate duplicates Z: 19 16.175 1.836 0.307 0.871 0.944 0.833 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 2.303 1.395 0.118 0.311 0.667 0.333 CB 0.910 5 residues pruned to eliminate duplicates Z: 6 3.605 1.665 -0.335 0.757 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates 7 1.052 1.358 0.249 0.241 0.667 0.500 CB 0.512 ? Z: 22 13.977 1.719 0.212 0.793 0.905 0.619 CB 1.251 22 residues pruned to eliminate duplicates Z: 7 4.543 1.590 0.458 0.803 1.000 0.667 CB 0.614 Z: 15 13.023 1.872 0.495 0.857 1.000 0.786 CB 0.916 15 residues pruned to eliminate duplicates Z: 7 4.708 1.464 0.071 0.779 1.000 0.833 CB 0.959 7 residues pruned to eliminate duplicates Z: 28 21.239 2.037 0.553 0.632 0.889 0.519 CB 1.284 28 residues pruned to eliminate duplicates Z: 7 6.491 1.635 1.030 0.443 0.833 0.667 CB 1.016 Z: 28 21.683 2.026 0.512 0.599 0.889 0.630 CB 1.394 28 residues pruned to eliminate duplicates Z: 7 3.586 1.315 1.122 0.272 0.833 0.333 N 0.816 Z: 16 11.644 2.061 0.309 0.452 0.867 0.533 CB 1.350 16 residues pruned to eliminate duplicates Z: 7 3.336 1.326 0.398 0.440 1.000 0.500 N 0.782 Z: 11 13.750 1.938 0.469 0.837 1.000 0.800 CB 1.142 11 residues pruned to eliminate duplicates Z: 6 2.961 1.615 0.247 0.338 0.600 0.400 CB 1.308 6 residues pruned to eliminate duplicates Z: 11 10.399 1.795 0.963 0.513 0.700 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 15 19.089 1.854 0.427 0.850 1.000 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 6 2.085 1.517 0.240 0.100 0.600 0.400 N 1.377 Z: 7 2.313 1.502 -0.005 0.344 0.833 0.333 CB 0.898 Z: 7 2.531 1.439 0.077 0.406 0.667 0.500 O 1.104 Z: 8 3.489 1.663 0.283 0.581 0.714 0.571 CB 0.800 Z: 10 6.059 1.635 0.520 0.801 0.889 0.778 CB 0.703 3 residues pruned to eliminate duplicates Z: 10 11.048 1.878 0.647 0.752 0.778 0.778 CB 1.223 20 residues pruned to eliminate duplicates Z: 9 5.468 1.795 -0.034 0.520 0.875 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 21 24.901 1.927 0.840 0.880 0.950 0.750 CB 1.198 18 residues pruned to eliminate duplicates 7 0.978 1.567 0.455 0.327 0.667 0.667 CB 0.318 ? Z: 6 3.926 1.491 0.452 0.297 0.800 0.600 N 1.272 Z: 26 16.258 1.900 0.598 0.520 0.760 0.600 CB 1.381 26 residues pruned to eliminate duplicates Z: 7 11.148 1.746 0.925 0.717 0.833 0.500 CA 1.335 8 residues pruned to eliminate duplicates Z: 8 3.303 1.509 0.522 0.424 0.857 0.714 N 0.687 Z: 7 6.237 1.732 0.107 0.777 1.000 0.333 CB 1.039 7 residues pruned to eliminate duplicates Z: 6 4.456 1.655 0.019 0.490 1.000 1.000 CB 1.195 7 residues pruned to eliminate duplicates Z: 11 8.066 1.716 0.477 0.467 0.900 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 4.795 1.731 0.554 0.529 0.700 0.500 CB 0.783 Z: 9 6.830 1.743 0.607 0.477 0.750 0.250 CB 1.177 17 residues pruned to eliminate duplicates 7 1.624 1.654 0.144 0.389 0.667 0.333 CB 0.591 ? Z: 15 5.935 1.851 0.335 0.262 0.714 0.286 N 1.180 15 residues pruned to eliminate duplicates Z: 7 8.528 1.712 0.568 0.468 1.000 0.833 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 3.565 1.509 0.546 0.360 1.000 0.333 CB 0.726 Z: 11 5.977 1.625 0.440 0.706 0.700 0.300 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 3.567 1.436 0.498 0.586 0.600 0.600 CA 1.139 Z: 11 5.215 1.456 -0.023 0.794 1.000 0.800 CB 0.896 11 residues pruned to eliminate duplicates Z: 6 8.515 1.745 0.969 0.459 1.000 0.400 N 1.156 6 residues pruned to eliminate duplicates Z: 6 3.630 1.506 0.384 0.629 0.600 0.400 CB 1.150 Z: 14 3.099 1.556 0.471 0.150 0.615 0.308 CB 0.939 Z: 13 6.836 1.557 0.650 0.513 0.833 0.583 CB 0.910 6 residues pruned to eliminate duplicates Z: 10 4.497 1.648 0.740 0.605 0.667 0.333 CB 0.710 10 residues pruned to eliminate duplicates Z: 8 2.837 1.830 0.168 0.154 0.571 0.286 CB 1.343 9 residues pruned to eliminate duplicates Z: 21 21.450 1.936 0.580 0.914 1.000 0.900 CB 1.109 21 residues pruned to eliminate duplicates Z: 9 9.966 1.754 0.563 0.850 0.875 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 6.399 1.770 0.854 0.310 0.800 0.800 CB 1.345 Z: 9 5.025 1.608 0.501 0.629 0.625 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 25 16.724 1.892 0.478 0.487 0.875 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 7 7.316 1.588 0.811 0.656 1.000 0.500 CB 0.898 6 residues pruned to eliminate duplicates Z: 7 5.640 1.491 0.687 0.418 0.833 0.667 CB 1.197 Z: 22 18.074 1.963 0.287 0.707 0.952 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 7 2.231 1.562 0.127 0.316 0.833 0.500 CB 0.761 Z: 25 20.254 1.935 0.654 0.640 0.833 0.667 CB 1.360 28 residues pruned to eliminate duplicates Z: 9 9.376 1.719 0.510 0.892 1.000 0.500 N 0.917 9 residues pruned to eliminate duplicates Z: 10 4.041 1.407 0.297 0.565 0.778 0.667 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 7.232 1.724 0.371 0.887 1.000 1.000 CB 0.901 7 residues pruned to eliminate duplicates Z: 9 6.411 1.631 0.575 0.800 0.875 0.875 CB 0.776 10 residues pruned to eliminate duplicates Z: 6 2.076 1.580 0.641 0.258 0.600 0.200 CB 0.787 Z: 9 6.420 1.895 0.444 0.354 0.875 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 8.323 1.548 0.721 0.853 1.000 0.571 CB 0.873 7 residues pruned to eliminate duplicates 6 1.582 1.184 0.037 0.245 1.000 0.400 N 0.773 ? Z: 13 11.710 1.780 0.707 0.426 0.917 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 6 2.651 1.371 0.428 0.561 0.600 0.200 CB 0.951 5 residues pruned to eliminate duplicates Z: 11 23.766 2.135 0.733 0.905 1.000 0.800 CB 1.446 11 residues pruned to eliminate duplicates Z: 10 7.012 1.499 0.228 0.822 1.000 0.778 N 0.960 10 residues pruned to eliminate duplicates Z: 7 5.045 1.564 0.667 0.556 0.667 0.500 CB 1.122 Z: 6 2.831 1.384 0.741 0.512 0.800 0.800 CB 0.649 3 residues pruned to eliminate duplicates Z: 6 2.733 1.421 0.392 0.451 0.600 0.400 CB 1.083 Z: 10 4.014 1.598 0.697 0.334 0.778 0.333 CB 0.761 Z: 13 10.211 1.719 0.398 0.841 1.000 0.917 CB 0.915 15 residues pruned to eliminate duplicates Z: 12 7.719 1.725 0.585 0.591 0.818 0.636 CB 0.954 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 15.484 1.856 0.493 0.848 0.909 0.818 CB 1.375 12 residues pruned to eliminate duplicates Z: 16 14.603 1.921 0.290 0.901 0.933 0.867 CB 1.164 16 residues pruned to eliminate duplicates Z: 12 10.053 2.007 0.241 0.751 0.909 0.455 CB 1.070 12 residues pruned to eliminate duplicates Z: 12 7.554 1.980 0.287 0.639 0.727 0.455 CB 1.080 12 residues pruned to eliminate duplicates Z: 16 12.952 1.933 0.408 0.709 1.000 0.667 CB 1.016 16 residues pruned to eliminate duplicates Z: 12 11.787 1.955 0.345 0.727 0.909 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 15 12.174 2.040 0.197 0.775 1.000 0.714 CB 1.045 15 residues pruned to eliminate duplicates Z: 15 15.326 2.044 0.378 0.781 1.000 0.714 CB 1.135 15 residues pruned to eliminate duplicates Z: 20 13.329 1.832 0.449 0.698 0.895 0.684 CB 1.075 20 residues pruned to eliminate duplicates Z: 15 15.464 2.030 0.472 0.881 1.000 0.857 CB 1.001 15 residues pruned to eliminate duplicates Z: 16 10.931 1.963 0.331 0.737 0.867 0.733 CB 1.008 16 residues pruned to eliminate duplicates Z: 17 14.696 1.864 0.361 0.819 1.000 0.625 CB 1.098 17 residues pruned to eliminate duplicates Z: 13 10.456 1.811 0.469 0.808 0.833 0.750 CB 1.040 13 residues pruned to eliminate duplicates Z: 9 5.882 1.550 0.505 0.567 0.875 0.250 CB 0.955 12 residues pruned to eliminate duplicates Z: 6 3.272 1.285 0.230 0.488 1.000 1.000 O 0.937 6 residues pruned to eliminate duplicates Z: 8 2.708 1.599 0.404 0.344 0.571 0.429 N 0.946 Z: 9 5.949 1.670 0.528 0.686 0.750 0.500 CB 0.927 8 residues pruned to eliminate duplicates Z: 8 8.189 1.775 0.775 0.680 0.857 0.571 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 8.045 1.744 0.523 0.730 1.000 0.571 CB 0.930 8 residues pruned to eliminate duplicates Z: 8 7.441 1.674 0.696 0.838 1.000 1.000 CB 0.740 8 residues pruned to eliminate duplicates Z: 8 5.619 1.829 0.296 0.665 0.714 0.429 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 5.326 1.777 0.376 0.667 0.857 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 7 4.596 1.794 0.019 0.216 1.000 0.667 CA 1.434 7 residues pruned to eliminate duplicates Z: 10 3.443 1.227 0.466 0.455 0.889 0.333 CB 0.751 Z: 8 4.906 1.333 0.874 0.497 0.857 0.286 N 0.869 8 residues pruned to eliminate duplicates Z: 6 3.725 1.665 0.247 0.312 0.800 0.200 N 1.234 6 residues pruned to eliminate duplicates Z: 16 7.641 1.742 0.510 0.414 0.667 0.333 N 1.231 16 residues pruned to eliminate duplicates Z: 7 3.933 1.290 0.865 0.431 0.667 0.500 C 1.075 6 residues pruned to eliminate duplicates Z: 12 13.962 1.767 0.631 0.711 1.000 0.455 N 1.206 13 residues pruned to eliminate duplicates Z: 8 11.823 1.897 0.558 0.824 0.857 0.571 N 1.332 8 residues pruned to eliminate duplicates Z: 14 13.115 1.721 0.546 0.605 1.000 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 13 13.049 1.758 0.564 0.606 1.000 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 13 13.752 1.776 0.556 0.605 1.000 0.583 CB 1.300 13 residues pruned to eliminate duplicates Z: 13 18.202 1.749 0.803 0.713 1.000 0.833 CB 1.374 13 residues pruned to eliminate duplicates Z: 14 11.116 1.709 0.623 0.570 0.923 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 15 11.051 1.639 0.461 0.512 1.000 0.571 N 1.219 15 residues pruned to eliminate duplicates Z: 10 5.741 1.941 0.289 0.347 0.667 0.333 CB 1.354 13 residues pruned to eliminate duplicates Z: 10 14.769 1.983 0.436 0.760 1.000 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 16 15.194 1.990 0.434 0.777 0.933 0.733 CB 1.154 15 residues pruned to eliminate duplicates Z: 20 27.303 2.055 0.601 0.859 1.000 0.789 CB 1.402 25 residues pruned to eliminate duplicates Z: 14 17.552 1.993 0.751 0.845 1.000 0.615 CB 1.037 15 residues pruned to eliminate duplicates Z: 20 23.208 1.988 0.605 0.865 0.947 0.632 CB 1.291 21 residues pruned to eliminate duplicates Z: 15 13.143 1.773 0.622 0.773 0.857 0.357 CB 1.119 15 residues pruned to eliminate duplicates Z: 17 25.481 1.922 0.798 0.817 1.000 0.750 CA 1.400 15 residues pruned to eliminate duplicates Z: 21 24.774 2.056 0.559 0.857 0.900 0.650 CB 1.415 21 residues pruned to eliminate duplicates Z: 20 26.321 1.997 0.735 0.855 0.947 0.789 CB 1.357 21 residues pruned to eliminate duplicates Z: 23 28.100 1.971 0.759 0.857 1.000 0.636 CB 1.274 21 residues pruned to eliminate duplicates Z: 20 24.434 2.068 0.559 0.880 0.895 0.737 CB 1.407 20 residues pruned to eliminate duplicates Z: 13 15.124 2.025 0.602 0.762 0.833 0.750 CB 1.280 13 residues pruned to eliminate duplicates Z: 27 27.491 1.945 0.663 0.721 0.962 0.615 CB 1.420 26 residues pruned to eliminate duplicates Z: 20 30.173 2.037 0.902 0.895 0.895 0.684 CB 1.431 22 residues pruned to eliminate duplicates Z: 21 24.233 1.972 0.814 0.844 0.800 0.650 CB 1.409 21 residues pruned to eliminate duplicates Z: 16 26.657 2.106 0.661 0.901 0.933 0.667 CB 1.504 16 residues pruned to eliminate duplicates Z: 22 33.049 2.108 0.751 0.842 1.000 0.571 CB 1.457 22 residues pruned to eliminate duplicates Z: 24 30.052 2.074 0.641 0.826 0.957 0.565 CB 1.452 24 residues pruned to eliminate duplicates Z: 23 30.762 2.072 0.775 0.838 0.955 0.636 CB 1.397 23 residues pruned to eliminate duplicates Z: 23 34.056 2.083 0.692 0.842 1.000 0.636 CB 1.535 23 residues pruned to eliminate duplicates Z: 10 8.326 1.742 0.322 0.565 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 6 6.548 1.809 0.448 0.746 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 17 15.877 1.874 0.378 0.772 0.938 0.438 CB 1.289 18 residues pruned to eliminate duplicates Z: 19 16.559 1.851 0.310 0.858 0.944 0.833 CB 1.255 19 residues pruned to eliminate duplicates Z: 18 8.596 1.682 0.257 0.520 0.824 0.529 CB 1.175 18 residues pruned to eliminate duplicates Z: 17 15.358 1.820 0.366 0.820 0.938 0.750 CB 1.248 17 residues pruned to eliminate duplicates Z: 18 19.383 1.876 0.367 0.830 1.000 0.824 CB 1.378 17 residues pruned to eliminate duplicates Z: 18 19.855 1.836 0.510 0.903 0.941 0.941 CB 1.315 19 residues pruned to eliminate duplicates Z: 19 14.260 1.732 0.515 0.787 0.889 0.611 CB 1.120 19 residues pruned to eliminate duplicates Z: 16 12.628 1.902 0.595 0.465 0.800 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 13 13.441 1.751 0.840 0.732 0.833 0.667 CB 1.173 13 residues pruned to eliminate duplicates Z: 15 13.957 1.878 0.692 0.500 0.857 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 13 14.597 1.876 0.775 0.604 0.833 0.583 CB 1.376 13 residues pruned to eliminate duplicates Z: 17 20.238 1.892 0.715 0.753 0.938 0.500 N 1.327 17 residues pruned to eliminate duplicates Z: 18 14.696 1.845 0.395 0.651 0.882 0.647 CB 1.363 18 residues pruned to eliminate duplicates Z: 21 12.292 1.826 0.344 0.595 0.850 0.600 CB 1.203 21 residues pruned to eliminate duplicates Z: 20 16.825 1.886 0.623 0.569 0.842 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 20 17.040 1.862 0.818 0.607 0.842 0.474 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 7.873 1.720 0.906 0.345 1.000 0.600 N 1.271 5 residues pruned to eliminate duplicates Z: 6 7.891 1.745 0.833 0.387 1.000 0.600 N 1.244 6 residues pruned to eliminate duplicates Z: 11 5.871 1.612 0.419 0.669 0.800 0.500 CB 0.868 11 residues pruned to eliminate duplicates Z: 7 5.546 1.781 0.439 0.516 0.667 0.167 N 1.305 13 residues pruned to eliminate duplicates Z: 10 5.577 1.682 0.317 0.469 0.778 0.667 CB 1.113 Z: 11 7.443 1.588 0.380 0.855 0.800 0.800 CB 0.990 7 residues pruned to eliminate duplicates Z: 11 9.289 1.661 0.370 0.847 0.900 0.700 CB 1.065 25 residues pruned to eliminate duplicates Z: 11 9.726 1.692 0.604 0.782 0.800 0.800 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 7.559 1.642 0.547 0.649 0.727 0.364 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 9.466 1.683 0.687 0.797 0.900 0.400 CB 0.903 11 residues pruned to eliminate duplicates Z: 9 4.160 1.699 0.216 0.523 0.625 0.375 N 1.113 Z: 6 3.797 1.621 0.068 0.600 0.800 0.400 N 1.115 6 residues pruned to eliminate duplicates Z: 7 2.862 1.612 0.172 0.543 0.667 0.500 N 0.889 7 residues pruned to eliminate duplicates Z: 9 5.971 1.705 0.249 0.563 0.750 0.500 N 1.243 9 residues pruned to eliminate duplicates Z: 8 8.012 1.614 0.309 0.795 0.857 0.429 N 1.292 9 residues pruned to eliminate duplicates Z: 8 8.465 1.556 0.538 0.773 0.857 0.571 O 1.225 7 residues pruned to eliminate duplicates Z: 11 9.063 1.674 0.347 0.734 0.900 0.400 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 7.523 1.717 0.275 0.679 0.778 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 7 5.567 1.736 0.242 0.479 0.833 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 9 3.799 1.586 0.186 0.560 0.750 0.250 CB 0.899 9 residues pruned to eliminate duplicates Z: 8 3.736 1.614 0.290 0.452 0.857 0.714 CB 0.831 8 residues pruned to eliminate duplicates Z: 15 20.737 1.954 0.688 0.687 0.929 0.500 N 1.525 15 residues pruned to eliminate duplicates Z: 12 26.950 2.340 0.653 0.783 1.000 0.636 CB 1.637 14 residues pruned to eliminate duplicates Z: 13 13.940 2.044 0.865 0.604 0.750 0.417 CB 1.274 13 residues pruned to eliminate duplicates Z: 12 32.905 2.361 1.147 0.748 1.000 0.636 CB 1.568 13 residues pruned to eliminate duplicates Z: 11 22.286 2.176 0.876 0.843 0.800 0.600 CB 1.607 11 residues pruned to eliminate duplicates Z: 14 28.170 2.267 0.834 0.702 1.000 0.615 CB 1.564 13 residues pruned to eliminate duplicates Z: 11 16.028 2.116 0.715 0.736 0.900 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 14 26.944 2.253 0.949 0.734 1.000 0.692 CB 1.379 14 residues pruned to eliminate duplicates Z: 16 23.912 2.088 1.009 0.632 1.000 0.533 CB 1.300 15 residues pruned to eliminate duplicates Z: 13 15.375 1.953 0.484 0.811 1.000 0.750 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 14.534 2.112 0.552 0.813 0.727 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 7.694 1.675 0.593 0.598 0.833 0.333 N 1.287 Z: 11 8.109 1.765 0.275 0.853 1.000 0.800 CB 0.842 6 residues pruned to eliminate duplicates Z: 12 13.926 1.669 0.663 0.856 1.000 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 9.765 1.807 0.594 0.717 1.000 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 8 8.230 1.884 0.430 0.646 0.714 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 7 6.337 1.897 0.242 0.618 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 12 9.230 1.817 0.310 0.713 1.000 0.545 CB 0.963 12 residues pruned to eliminate duplicates Z: 9 13.417 1.891 0.688 0.846 1.000 0.625 CB 1.104 15 residues pruned to eliminate duplicates Z: 9 12.388 1.957 0.385 0.830 0.875 0.500 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 14.446 1.896 0.540 0.835 1.000 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 11 9.807 1.780 0.435 0.700 0.900 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 18 7.094 1.906 0.291 0.280 0.824 0.353 CB 1.089 18 residues pruned to eliminate duplicates Z: 14 9.333 2.062 0.325 0.361 0.923 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 11 7.007 2.000 0.508 0.295 0.800 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 14 10.649 2.088 0.404 0.387 0.923 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 18 12.146 1.981 0.376 0.418 0.824 0.588 CB 1.430 18 residues pruned to eliminate duplicates Z: 18 11.287 2.026 0.359 0.380 0.824 0.412 CB 1.371 18 residues pruned to eliminate duplicates Z: 13 10.124 2.051 0.342 0.349 0.917 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 16 12.671 2.062 0.493 0.451 0.867 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 17 10.259 1.996 0.418 0.352 0.875 0.625 CB 1.215 17 residues pruned to eliminate duplicates Z: 18 12.795 1.999 0.524 0.352 0.824 0.471 CB 1.452 18 residues pruned to eliminate duplicates Z: 17 12.012 2.058 0.328 0.399 0.875 0.562 CB 1.396 15 residues pruned to eliminate duplicates Z: 6 6.316 1.745 0.572 0.418 0.800 0.800 CA 1.403 6 residues pruned to eliminate duplicates Z: 18 13.732 2.003 0.475 0.367 0.882 0.529 CB 1.474 19 residues pruned to eliminate duplicates Z: 6 4.621 1.817 0.179 0.555 1.000 0.600 CB 0.915 Z: 6 7.466 1.628 0.454 0.728 1.000 0.600 N 1.149 Z: 6 4.208 1.730 0.375 0.301 1.000 0.400 CB 0.988 5 residues pruned to eliminate duplicates Z: 6 3.820 1.923 0.466 0.390 1.000 0.400 CB 0.681 6 residues pruned to eliminate duplicates Z: 14 17.628 1.945 0.316 0.799 0.923 0.538 N 1.593 14 residues pruned to eliminate duplicates Z: 8 4.265 1.857 0.024 0.258 0.857 0.286 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 4.586 1.962 0.366 0.301 0.667 0.167 CB 1.309 7 residues pruned to eliminate duplicates Z: 31 27.825 2.009 0.619 0.648 0.933 0.767 CB 1.457 31 residues pruned to eliminate duplicates Z: 33 25.287 1.965 0.566 0.623 0.906 0.781 CB 1.427 33 residues pruned to eliminate duplicates Z: 31 23.526 1.907 0.602 0.597 0.900 0.600 CB 1.424 31 residues pruned to eliminate duplicates Z: 31 21.988 2.011 0.352 0.625 0.933 0.633 CB 1.407 31 residues pruned to eliminate duplicates Z: 23 19.847 2.020 0.566 0.510 0.909 0.682 CB 1.458 23 residues pruned to eliminate duplicates Z: 30 16.878 1.931 0.408 0.473 0.862 0.552 CB 1.375 30 residues pruned to eliminate duplicates Z: 28 17.372 1.957 0.559 0.441 0.926 0.556 CB 1.257 28 residues pruned to eliminate duplicates Z: 25 17.306 1.995 0.436 0.502 0.917 0.708 CB 1.343 25 residues pruned to eliminate duplicates Z: 14 18.230 1.964 0.442 0.777 0.923 0.692 CB 1.515 14 residues pruned to eliminate duplicates Z: 29 18.798 1.996 0.632 0.518 0.750 0.536 CB 1.429 29 residues pruned to eliminate duplicates Z: 30 18.106 1.951 0.563 0.488 0.793 0.483 CB 1.408 30 residues pruned to eliminate duplicates Z: 28 18.734 2.002 0.370 0.552 0.926 0.556 CB 1.350 28 residues pruned to eliminate duplicates Z: 10 16.105 1.818 1.000 0.565 0.889 0.667 CA 1.559 10 residues pruned to eliminate duplicates Z: 29 17.034 1.958 0.471 0.507 0.857 0.607 CB 1.295 29 residues pruned to eliminate duplicates Z: 18 15.504 2.045 0.585 0.458 0.765 0.471 N 1.583 18 residues pruned to eliminate duplicates Z: 29 22.119 2.020 0.486 0.587 0.857 0.643 CB 1.495 29 residues pruned to eliminate duplicates Z: 30 20.486 1.963 0.539 0.539 0.828 0.655 CB 1.464 30 residues pruned to eliminate duplicates Z: 17 18.053 1.968 0.670 0.534 0.938 0.812 CB 1.416 17 residues pruned to eliminate duplicates Z: 18 17.267 1.989 0.579 0.552 0.882 0.765 CB 1.436 18 residues pruned to eliminate duplicates Z: 29 18.478 1.997 0.481 0.474 0.857 0.571 CB 1.414 29 residues pruned to eliminate duplicates Z: 29 19.266 2.023 0.588 0.441 0.857 0.679 CB 1.405 29 residues pruned to eliminate duplicates Z: 23 19.338 2.051 0.449 0.576 0.909 0.773 CB 1.418 23 residues pruned to eliminate duplicates Z: 6 7.142 1.824 0.377 0.387 1.000 0.600 CB 1.435 6 residues pruned to eliminate duplicates Z: 20 9.781 2.014 0.120 0.418 0.895 0.421 CB 1.212 20 residues pruned to eliminate duplicates Z: 11 7.600 2.054 0.050 0.471 0.800 0.400 CB 1.434 11 residues pruned to eliminate duplicates Z: 10 9.656 2.105 0.087 0.517 1.000 0.333 CB 1.384 10 residues pruned to eliminate duplicates Z: 9 7.732 1.521 0.344 0.544 1.000 0.250 CB 1.281 9 residues pruned to eliminate duplicates Z: 20 12.316 2.079 0.178 0.416 0.895 0.263 CB 1.407 19 residues pruned to eliminate duplicates Z: 7 3.363 1.841 0.280 0.405 0.500 0.333 CB 1.288 7 residues pruned to eliminate duplicates Z: 10 3.433 1.727 0.180 0.262 0.556 0.222 CB 1.326 10 residues pruned to eliminate duplicates Z: 37 16.810 2.014 0.248 0.415 0.889 0.444 CB 1.370 37 residues pruned to eliminate duplicates Z: 30 10.718 1.990 0.027 0.375 0.828 0.379 CB 1.345 31 residues pruned to eliminate duplicates Z: 17 17.801 1.888 0.559 0.697 0.938 0.562 CB 1.347 17 residues pruned to eliminate duplicates Z: 9 5.319 1.698 0.216 0.502 0.875 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 29 20.627 2.033 0.522 0.599 0.893 0.714 CB 1.284 29 residues pruned to eliminate duplicates Z: 31 21.557 2.053 0.476 0.686 0.900 0.733 CB 1.217 31 residues pruned to eliminate duplicates Z: 38 18.625 2.017 0.310 0.481 0.892 0.486 CB 1.324 38 residues pruned to eliminate duplicates Z: 18 19.053 1.940 0.761 0.773 0.824 0.471 CB 1.290 18 residues pruned to eliminate duplicates Z: 32 26.845 2.124 0.511 0.665 0.968 0.806 CB 1.332 32 residues pruned to eliminate duplicates Z: 28 25.077 2.138 0.471 0.693 1.000 0.741 CB 1.287 28 residues pruned to eliminate duplicates Z: 16 13.769 1.836 0.688 0.749 0.867 0.667 CB 1.060 16 residues pruned to eliminate duplicates Z: 55 25.569 2.071 0.446 0.532 0.889 0.574 CB 1.267 55 residues pruned to eliminate duplicates Z: 20 20.581 1.951 0.560 0.882 1.000 0.737 CB 1.122 20 residues pruned to eliminate duplicates Z: 52 25.312 2.103 0.460 0.522 0.882 0.569 CB 1.280 52 residues pruned to eliminate duplicates Z: 22 19.426 1.904 0.686 0.829 0.857 0.619 CB 1.159 22 residues pruned to eliminate duplicates Z: 30 28.510 2.124 0.666 0.646 0.966 0.586 CB 1.351 30 residues pruned to eliminate duplicates Z: 32 20.492 2.109 0.480 0.608 0.871 0.645 CB 1.222 32 residues pruned to eliminate duplicates Z: 31 27.146 2.128 0.631 0.685 0.933 0.667 CB 1.291 31 residues pruned to eliminate duplicates Z: 51 24.262 2.114 0.395 0.510 0.860 0.600 CB 1.340 51 residues pruned to eliminate duplicates Z: 32 26.803 2.116 0.594 0.647 0.968 0.710 CB 1.286 32 residues pruned to eliminate duplicates Z: 52 25.179 2.094 0.342 0.539 0.863 0.471 CB 1.399 52 residues pruned to eliminate duplicates Z: 30 25.450 2.135 0.537 0.666 0.931 0.690 CB 1.326 30 residues pruned to eliminate duplicates Z: 52 26.181 2.118 0.373 0.571 0.882 0.588 CB 1.334 52 residues pruned to eliminate duplicates Z: 37 26.732 2.178 0.556 0.567 0.889 0.722 CB 1.385 30 residues pruned to eliminate duplicates Z: 7 4.505 1.731 0.666 0.420 0.667 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 33 25.383 2.127 0.607 0.650 0.906 0.688 CB 1.260 33 residues pruned to eliminate duplicates Z: 34 26.024 2.061 0.628 0.640 0.939 0.606 CB 1.261 34 residues pruned to eliminate duplicates Z: 29 26.306 2.142 0.543 0.673 0.929 0.643 CB 1.382 29 residues pruned to eliminate duplicates Z: 37 22.698 2.080 0.622 0.553 0.861 0.583 CB 1.237 37 residues pruned to eliminate duplicates Z: 20 9.644 2.161 0.524 0.235 0.737 0.368 CB 1.240 20 residues pruned to eliminate duplicates Z: 29 17.723 2.129 0.654 0.479 0.857 0.321 CB 1.134 29 residues pruned to eliminate duplicates Z: 41 27.360 2.090 0.485 0.544 0.950 0.550 CB 1.406 41 residues pruned to eliminate duplicates Z: 9 11.274 2.294 0.575 0.355 1.000 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 6 6.962 1.985 0.623 0.309 0.800 0.200 O 1.493 6 residues pruned to eliminate duplicates Z: 12 7.532 2.260 0.406 0.207 0.818 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 24 9.392 1.948 0.445 0.273 0.652 0.391 CB 1.380 49 residues pruned to eliminate duplicates Z: 9 5.999 2.253 0.737 0.290 0.750 0.375 CB 0.915 9 residues pruned to eliminate duplicates Z: 18 6.928 2.038 0.585 0.238 0.706 0.412 CB 0.999 18 residues pruned to eliminate duplicates Z: 16 16.833 2.075 0.956 0.592 0.800 0.733 CB 1.227 16 residues pruned to eliminate duplicates Z: 15 10.364 1.925 0.384 0.462 0.857 0.357 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 22.853 2.158 0.609 0.877 1.000 0.900 CB 1.512 11 residues pruned to eliminate duplicates Z: 51 33.301 2.155 0.621 0.567 0.920 0.520 CB 1.373 55 residues pruned to eliminate duplicates Z: 11 25.003 2.182 0.723 0.836 1.000 0.900 CB 1.574 11 residues pruned to eliminate duplicates Z: 16 16.364 2.056 0.797 0.566 0.800 0.667 CB 1.341 16 residues pruned to eliminate duplicates Z: 20 14.281 1.834 0.872 0.522 0.789 0.632 CB 1.182 20 residues pruned to eliminate duplicates Z: 51 26.760 2.006 0.696 0.550 0.860 0.560 CB 1.232 51 residues pruned to eliminate duplicates Z: 16 17.227 2.118 0.745 0.639 0.800 0.733 CB 1.321 16 residues pruned to eliminate duplicates Z: 12 18.244 2.053 0.860 0.761 0.818 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 7.522 1.803 0.336 0.496 1.000 0.500 CB 1.280 4 residues pruned to eliminate duplicates Z: 7 9.121 1.771 0.357 0.616 1.000 0.167 CB 1.388 7 residues pruned to eliminate duplicates Z: 6 5.769 1.967 -0.176 0.689 0.800 0.200 CB 1.673 6 residues pruned to eliminate duplicates Z: 8 7.520 1.648 0.392 0.548 1.000 0.571 CB 1.183 7 residues pruned to eliminate duplicates Z: 6 7.625 1.709 0.487 0.616 0.800 0.400 CB 1.504 6 residues pruned to eliminate duplicates Z: 10 3.952 1.631 0.092 0.512 0.667 0.333 N 1.097 10 residues pruned to eliminate duplicates Z: 7 5.060 1.573 -0.015 0.782 1.000 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 11 8.373 1.685 0.342 0.738 0.900 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 10 9.900 1.658 0.405 0.740 1.000 0.444 N 1.142 10 residues pruned to eliminate duplicates Z: 11 6.070 1.599 0.457 0.634 0.800 0.300 CB 0.908 11 residues pruned to eliminate duplicates Z: 12 8.798 1.690 0.316 0.767 1.000 0.818 CB 0.941 12 residues pruned to eliminate duplicates Z: 11 9.725 1.788 0.300 0.833 1.000 0.700 CB 0.992 11 residues pruned to eliminate duplicates Z: 19 7.443 1.597 0.317 0.551 0.889 0.556 CB 0.893 19 residues pruned to eliminate duplicates Z: 13 10.069 1.787 0.233 0.747 1.000 0.500 CB 1.058 14 residues pruned to eliminate duplicates Z: 8 4.234 1.829 0.100 0.677 0.714 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 12 8.279 1.950 0.719 0.298 0.818 0.545 CB 1.141 12 residues pruned to eliminate duplicates Z: 20 21.472 2.007 0.353 0.787 1.000 0.789 CB 1.410 20 residues pruned to eliminate duplicates Z: 27 20.181 2.019 0.348 0.638 0.923 0.692 CB 1.385 27 residues pruned to eliminate duplicates Z: 14 8.895 1.964 0.072 0.474 0.923 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 32 19.407 1.951 0.321 0.554 0.903 0.516 CB 1.421 32 residues pruned to eliminate duplicates Z: 17 17.853 2.040 0.123 0.786 1.000 0.750 CB 1.516 17 residues pruned to eliminate duplicates Z: 32 23.532 1.998 0.622 0.583 0.903 0.613 CB 1.333 29 residues pruned to eliminate duplicates Z: 23 21.694 1.873 0.544 0.774 0.909 0.773 CB 1.382 23 residues pruned to eliminate duplicates Z: 27 20.667 2.061 0.411 0.645 0.885 0.769 CB 1.376 27 residues pruned to eliminate duplicates Z: 27 22.524 2.041 0.457 0.622 0.962 0.654 CB 1.376 27 residues pruned to eliminate duplicates Z: 29 16.950 1.935 0.544 0.551 0.786 0.643 CB 1.298 29 residues pruned to eliminate duplicates Z: 19 18.522 1.950 0.628 0.764 0.889 0.778 CB 1.224 19 residues pruned to eliminate duplicates Z: 21 17.684 1.870 0.654 0.587 0.900 0.750 CB 1.306 21 residues pruned to eliminate duplicates Z: 28 21.454 2.010 0.692 0.624 0.852 0.630 CB 1.268 28 residues pruned to eliminate duplicates Z: 27 19.204 2.001 0.521 0.620 0.885 0.692 CB 1.249 27 residues pruned to eliminate duplicates Z: 32 15.342 1.897 0.587 0.506 0.839 0.581 CB 1.085 32 residues pruned to eliminate duplicates Z: 43 21.291 1.967 0.483 0.558 0.857 0.595 CB 1.243 77 residues pruned to eliminate duplicates Z: 23 22.460 2.009 0.606 0.621 0.909 0.727 CB 1.457 Z: 20 26.766 1.979 0.413 0.855 1.000 0.842 CB 1.622 23 residues pruned to eliminate duplicates Z: 20 27.319 1.996 0.497 0.858 1.000 0.947 CB 1.544 20 residues pruned to eliminate duplicates Z: 7 3.424 1.454 0.486 0.388 0.833 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 9 7.139 1.722 0.463 0.458 0.750 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 15 8.877 1.831 0.395 0.350 0.786 0.429 CB 1.390 15 residues pruned to eliminate duplicates Z: 12 9.799 1.883 0.316 0.417 0.909 0.727 CB 1.430 12 residues pruned to eliminate duplicates Z: 12 12.905 2.046 0.454 0.424 0.909 0.636 CB 1.557 12 residues pruned to eliminate duplicates Z: 6 13.816 2.137 0.689 0.574 1.000 0.600 CB 1.593 7 residues pruned to eliminate duplicates Z: 6 4.505 1.527 0.199 0.541 1.000 0.000 CB 1.058 6 residues pruned to eliminate duplicates Z: 16 7.504 1.822 0.203 0.334 0.800 0.333 CB 1.324 16 residues pruned to eliminate duplicates Z: 16 10.970 1.941 0.427 0.305 0.933 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 12 9.809 2.040 0.267 0.366 0.909 0.364 CB 1.453 12 residues pruned to eliminate duplicates Z: 21 12.039 2.026 0.234 0.384 0.900 0.300 CB 1.354 19 residues pruned to eliminate duplicates Z: 6 5.321 1.611 0.330 0.641 1.000 0.400 CA 0.974 6 residues pruned to eliminate duplicates Z: 9 7.151 1.934 0.292 0.347 0.875 0.250 CB 1.366 8 residues pruned to eliminate duplicates Z: 6 2.611 1.849 0.233 0.147 0.800 0.200 CB 0.990 6 residues pruned to eliminate duplicates Z: 8 6.305 2.093 0.241 0.369 0.857 0.000 CB 1.232 9 residues pruned to eliminate duplicates Z: 11 8.459 1.693 0.140 0.699 1.000 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 9 7.907 1.770 0.365 0.531 0.875 0.625 CB 1.283 13 residues pruned to eliminate duplicates Z: 12 7.274 1.420 0.631 0.743 0.818 0.545 CB 0.931 12 residues pruned to eliminate duplicates Z: 18 6.568 1.564 0.353 0.356 0.824 0.353 CB 1.068 15 residues pruned to eliminate duplicates Z: 10 11.839 1.675 0.723 0.731 0.889 0.444 CB 1.250 18 residues pruned to eliminate duplicates Z: 10 12.047 1.629 0.790 0.839 1.000 0.889 CB 1.028 10 residues pruned to eliminate duplicates Z: 10 7.558 1.684 0.517 0.444 0.778 0.333 O 1.342 10 residues pruned to eliminate duplicates Z: 7 5.305 1.718 0.071 0.505 0.833 0.500 CB 1.406 7 residues pruned to eliminate duplicates 433 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 8 E: 8 F: 16 G: 6 H: 6 I: 8 J: 8 K: 21 L: 10 M: 21 N: 12 O: 11 P: 8 Q: 15 R: 16 S: 7 T: 31 U: 70 V: 20 W: 7 X: 13 Y: 20 Z: 21 Z: 10 Z: 15 Z: 24 CC for partial structure against native data = 22.07 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.720, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.709, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3166 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 688 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.184 2.186 0.639 0.769 1.000 0.800 CB 1.473 B: 14 20.027 2.085 0.687 0.885 1.000 0.923 CB 1.141 C: 19 26.638 1.920 0.742 0.880 1.000 0.611 CB 1.360 D: 9 21.712 2.410 0.799 0.859 0.875 0.500 CB 1.489 9 residues pruned to eliminate duplicates E: 19 21.005 2.009 0.415 0.861 1.000 0.722 CB 1.280 14 residues pruned to eliminate duplicates F: 11 29.705 2.206 0.907 0.827 1.000 0.900 CB 1.683 11 residues pruned to eliminate duplicates G: 14 18.743 2.314 0.483 0.682 0.846 0.615 CB 1.514 14 residues pruned to eliminate duplicates H: 14 23.098 2.059 0.766 0.849 1.000 0.615 CB 1.306 13 residues pruned to eliminate duplicates I: 13 18.077 1.897 0.775 0.702 0.917 0.667 CB 1.406 J: 6 12.233 2.032 0.486 0.852 1.000 0.800 CB 1.340 K: 14 28.548 2.335 0.707 0.720 0.923 0.615 CB 1.764 11 residues pruned to eliminate duplicates L: 12 17.208 1.921 0.839 0.852 0.909 0.273 N 1.195 12 residues pruned to eliminate duplicates M: 6 7.352 1.823 0.411 0.770 1.000 0.600 N 1.006 N: 10 9.364 2.230 0.295 0.372 0.778 0.444 CB 1.594 O: 11 4.850 1.593 0.186 0.446 0.800 0.500 CB 1.073 P: 7 4.613 1.858 0.580 0.278 0.833 0.500 CB 0.989 Q: 36 19.805 2.156 0.584 0.499 0.829 0.600 CB 1.184 31 residues pruned to eliminate duplicates R: 11 29.547 2.253 0.909 0.880 1.000 0.800 CB 1.574 12 residues pruned to eliminate duplicates S: 6 2.902 1.747 -0.493 0.727 1.000 0.800 CB 1.195 T: 11 26.933 2.254 0.807 0.841 1.000 0.900 CB 1.559 11 residues pruned to eliminate duplicates U: 10 5.177 1.639 0.846 0.265 0.667 0.333 CB 1.118 10 residues pruned to eliminate duplicates V: 9 7.142 1.840 0.350 0.851 0.750 0.625 CB 1.003 W: 19 11.188 2.150 0.294 0.291 0.833 0.667 CB 1.439 19 residues pruned to eliminate duplicates X: 11 17.865 2.100 0.860 0.866 0.700 0.500 CB 1.513 Y: 21 24.862 2.047 0.481 0.870 0.950 0.850 CB 1.409 11 residues pruned to eliminate duplicates Z: 7 13.162 1.774 0.886 0.809 1.000 0.833 N 1.227 Z: 13 25.836 2.033 0.642 0.844 1.000 0.667 N 1.663 7 residues pruned to eliminate duplicates Z: 6 2.346 1.807 0.217 0.326 0.800 0.600 CB 0.722 Z: 7 14.354 2.095 0.620 0.750 0.833 0.667 CB 1.658 7 residues pruned to eliminate duplicates Z: 8 5.140 1.597 0.244 0.406 0.857 0.571 N 1.259 Z: 15 9.266 1.755 0.495 0.876 0.929 0.857 CB 0.739 Z: 12 6.374 2.074 0.050 0.487 0.818 0.455 CB 1.092 12 residues pruned to eliminate duplicates Z: 15 23.540 1.863 0.827 0.836 1.000 0.786 N 1.383 14 residues pruned to eliminate duplicates Z: 10 4.500 1.740 0.379 0.329 0.667 0.556 CB 1.131 Z: 11 7.265 2.180 0.257 0.292 0.800 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 13 13.999 1.936 0.566 0.682 0.917 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 18 24.890 2.068 0.779 0.875 0.882 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 7 5.010 1.892 0.521 0.249 0.667 0.333 CB 1.423 Z: 12 31.550 2.174 0.946 0.845 1.000 0.818 CB 1.671 12 residues pruned to eliminate duplicates Z: 8 10.137 1.703 0.543 0.823 0.857 0.571 CA 1.286 Z: 11 19.725 2.182 0.590 0.761 1.000 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 16 11.785 2.071 0.403 0.415 0.867 0.600 CB 1.320 Z: 17 8.872 1.724 0.445 0.457 0.688 0.438 N 1.354 Z: 17 7.547 1.774 0.235 0.428 0.875 0.375 CB 1.060 Z: 17 18.638 2.059 0.642 0.805 0.812 0.750 CB 1.300 17 residues pruned to eliminate duplicates Z: 22 24.510 1.975 0.468 0.895 1.000 0.810 CB 1.322 21 residues pruned to eliminate duplicates Z: 13 14.063 1.716 0.408 0.867 1.000 0.667 CB 1.229 Z: 6 4.118 2.013 0.003 0.482 1.000 0.800 CB 0.929 Z: 11 13.164 2.327 0.508 0.711 0.800 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 7 5.121 1.783 0.099 0.424 1.000 0.333 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 9.494 1.735 0.460 0.828 1.000 0.714 CB 1.067 Z: 6 3.438 1.819 -0.209 0.659 0.800 0.600 CB 1.151 Z: 9 6.605 1.991 0.291 0.811 0.875 0.750 CB 0.792 Z: 16 23.008 1.995 0.758 0.886 1.000 0.667 CB 1.222 16 residues pruned to eliminate duplicates Z: 13 7.457 1.832 0.141 0.356 0.917 0.333 CB 1.312 Z: 33 18.012 2.010 0.409 0.619 0.875 0.531 CB 1.148 33 residues pruned to eliminate duplicates Z: 18 24.122 2.008 0.549 0.843 1.000 0.765 CB 1.401 16 residues pruned to eliminate duplicates Z: 6 5.331 1.874 0.354 0.410 0.800 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 23 23.435 1.816 0.382 0.832 1.000 0.591 CB 1.495 23 residues pruned to eliminate duplicates Z: 8 7.957 1.774 0.519 0.857 0.857 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 13 8.079 1.905 0.686 0.426 0.667 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 13 18.135 2.071 0.639 0.907 1.000 0.750 CB 1.096 13 residues pruned to eliminate duplicates Z: 11 27.497 2.204 0.736 0.870 1.000 1.000 CB 1.659 11 residues pruned to eliminate duplicates Z: 6 6.803 1.654 0.405 0.689 0.800 0.600 CA 1.376 Z: 9 5.469 1.369 0.404 0.634 0.875 0.500 O 1.014 6 residues pruned to eliminate duplicates Z: 13 14.349 1.914 0.304 0.779 0.917 0.583 N 1.415 13 residues pruned to eliminate duplicates Z: 11 8.538 1.644 0.276 0.791 0.900 0.600 CB 1.108 Z: 8 3.754 1.459 0.519 0.281 0.714 0.429 CB 1.148 Z: 16 15.090 1.868 0.789 0.823 0.933 0.933 CB 0.944 12 residues pruned to eliminate duplicates Z: 7 4.249 1.907 0.116 0.452 1.000 0.667 CB 0.856 6 residues pruned to eliminate duplicates Z: 21 21.235 1.940 0.708 0.847 0.900 0.850 CB 1.181 21 residues pruned to eliminate duplicates Z: 9 3.152 1.689 0.246 0.315 0.625 0.375 CB 1.041 Z: 20 17.320 1.856 0.303 0.819 1.000 0.737 CB 1.245 20 residues pruned to eliminate duplicates Z: 15 18.070 1.806 0.845 0.851 0.929 0.571 N 1.155 15 residues pruned to eliminate duplicates Z: 8 9.088 1.952 0.318 0.800 0.857 0.429 CB 1.199 9 residues pruned to eliminate duplicates Z: 15 11.459 2.121 0.370 0.422 0.929 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 13 16.723 1.883 0.370 0.828 0.917 0.667 CB 1.538 13 residues pruned to eliminate duplicates Z: 17 13.230 1.814 0.521 0.886 0.812 0.812 CB 1.064 15 residues pruned to eliminate duplicates Z: 6 3.930 1.899 0.192 0.410 0.800 0.200 CB 1.067 Z: 10 11.784 1.773 0.580 0.835 0.889 0.778 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 16.424 1.900 0.532 0.847 1.000 0.889 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 4.993 1.806 0.559 0.874 1.000 0.778 CB 0.430 Z: 20 12.979 1.751 0.440 0.821 0.895 0.632 CB 1.000 20 residues pruned to eliminate duplicates Z: 7 13.133 1.910 0.804 0.815 1.000 0.333 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 3.865 1.753 -0.028 0.689 1.000 0.400 CB 0.853 Z: 6 5.468 1.742 0.165 0.850 1.000 0.800 CB 0.893 Z: 7 8.668 1.885 0.840 0.722 0.833 0.667 N 1.002 7 residues pruned to eliminate duplicates Z: 18 19.269 1.856 0.747 0.799 1.000 0.471 CB 1.109 18 residues pruned to eliminate duplicates Z: 13 5.197 1.941 0.118 0.373 0.750 0.500 CB 1.056 Z: 6 8.824 1.791 0.594 0.767 1.000 0.800 CB 1.091 5 residues pruned to eliminate duplicates Z: 16 13.125 1.867 0.378 0.873 1.000 0.867 CB 0.959 16 residues pruned to eliminate duplicates Z: 10 2.232 1.900 -0.013 0.264 0.667 0.333 CB 0.779 Z: 13 15.701 1.929 0.524 0.612 0.917 0.750 CB 1.512 20 residues pruned to eliminate duplicates Z: 11 9.981 2.067 0.413 0.415 0.900 0.500 CB 1.312 11 residues pruned to eliminate duplicates Z: 6 4.502 1.522 0.692 0.718 0.800 0.800 CB 0.802 Z: 7 2.879 1.606 -0.111 0.806 1.000 0.667 CB 0.631 6 residues pruned to eliminate duplicates Z: 15 14.667 1.951 0.442 0.814 0.857 0.786 CB 1.237 15 residues pruned to eliminate duplicates Z: 7 3.311 1.659 0.152 0.406 0.833 0.667 N 0.937 Z: 17 13.729 1.926 0.196 0.884 1.000 0.875 CB 1.076 17 residues pruned to eliminate duplicates Z: 6 3.132 1.791 0.287 0.344 0.600 0.600 CB 1.199 Z: 20 12.876 2.061 0.664 0.464 0.737 0.474 CB 1.213 26 residues pruned to eliminate duplicates Z: 11 11.665 1.734 0.178 0.886 1.000 1.000 CB 1.304 10 residues pruned to eliminate duplicates Z: 15 12.680 1.772 0.451 0.895 0.929 0.643 CB 1.018 15 residues pruned to eliminate duplicates Z: 13 6.783 1.591 0.318 0.434 0.833 0.500 O 1.200 Z: 12 9.016 1.553 0.295 0.669 1.000 0.545 CB 1.156 Z: 15 14.483 1.892 0.575 0.777 0.929 0.786 CB 1.095 15 residues pruned to eliminate duplicates Z: 6 5.957 1.693 0.602 0.617 0.800 0.600 N 1.099 Z: 9 5.185 2.219 -0.013 0.265 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 14 22.027 1.924 0.599 0.879 0.923 0.846 CB 1.560 14 residues pruned to eliminate duplicates Z: 17 20.889 2.021 0.655 0.790 0.812 0.625 CB 1.490 17 residues pruned to eliminate duplicates Z: 9 5.761 1.721 -0.018 0.662 0.875 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 16 20.413 1.855 0.759 0.872 1.000 0.667 CB 1.177 16 residues pruned to eliminate duplicates Z: 21 19.791 1.836 0.677 0.821 0.900 0.450 CB 1.209 21 residues pruned to eliminate duplicates Z: 12 5.532 1.706 0.457 0.429 0.909 0.545 CB 0.794 Z: 17 9.472 1.689 0.766 0.364 0.750 0.562 N 1.225 18 residues pruned to eliminate duplicates Z: 6 2.624 1.475 0.816 0.758 0.800 0.400 CB 0.435 Z: 14 21.586 1.978 0.912 0.845 0.923 0.538 CB 1.275 15 residues pruned to eliminate duplicates Z: 6 7.543 2.081 0.620 0.868 1.000 1.000 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 3.645 1.619 0.102 0.591 0.800 0.400 CB 1.047 7 residues pruned to eliminate duplicates Z: 11 9.804 1.658 0.334 0.823 1.000 0.800 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 10.861 2.035 0.485 0.702 1.000 0.667 CB 0.996 6 residues pruned to eliminate duplicates Z: 6 2.784 1.510 0.621 0.319 0.600 0.400 CB 1.035 Z: 6 4.044 1.467 0.228 0.782 0.800 0.800 CB 0.979 Z: 8 5.863 1.773 0.151 0.693 0.714 0.286 N 1.274 8 residues pruned to eliminate duplicates Z: 10 3.684 1.604 0.368 0.403 0.667 0.333 CB 0.930 Z: 12 10.158 1.719 0.401 0.799 0.909 0.545 CB 1.076 11 residues pruned to eliminate duplicates Z: 6 5.776 1.995 0.167 0.550 0.800 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 10 26.999 2.246 0.901 0.888 1.000 1.000 CB 1.518 10 residues pruned to eliminate duplicates 6 1.481 1.445 0.246 0.388 0.600 0.400 CB 0.690 ? Z: 7 5.812 1.893 0.181 0.843 1.000 0.667 CB 0.790 Z: 11 4.758 1.932 0.069 0.219 0.800 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 7 5.479 1.840 0.243 0.378 0.833 0.333 N 1.336 6 residues pruned to eliminate duplicates Z: 7 2.191 1.368 0.500 0.267 0.667 0.333 N 0.853 Z: 6 3.509 1.836 0.485 0.878 1.000 0.800 CB 0.418 Z: 14 19.827 1.891 0.863 0.822 0.923 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 18 20.738 2.006 0.322 0.854 0.941 0.706 CB 1.489 18 residues pruned to eliminate duplicates Z: 9 3.349 1.569 0.369 0.288 0.750 0.500 N 0.933 Z: 8 5.718 1.686 0.177 0.535 0.857 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 8 2.640 1.691 0.338 0.248 0.714 0.286 CB 0.826 8 residues pruned to eliminate duplicates Z: 15 22.048 1.886 0.670 0.821 0.929 0.857 N 1.525 15 residues pruned to eliminate duplicates Z: 6 5.829 1.799 0.115 0.510 0.800 0.400 O 1.609 Z: 9 3.658 1.629 0.168 0.386 0.750 0.750 CB 1.022 Z: 11 5.759 1.795 0.569 0.468 0.800 0.400 CB 0.835 Z: 14 3.185 1.642 0.591 0.207 0.538 0.308 CB 0.889 14 residues pruned to eliminate duplicates Z: 6 6.238 1.552 0.335 0.507 1.000 0.200 CB 1.337 Z: 12 13.121 2.131 0.599 0.415 0.909 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 17.929 2.075 0.631 0.741 1.000 0.500 N 1.744 9 residues pruned to eliminate duplicates Z: 6 2.621 1.776 0.562 0.537 0.600 0.400 N 0.679 6 residues pruned to eliminate duplicates Z: 6 3.327 1.815 0.033 0.526 0.800 0.400 CB 0.967 Z: 20 9.428 1.752 0.603 0.489 0.737 0.474 CB 1.057 17 residues pruned to eliminate duplicates Z: 6 7.295 1.801 0.590 0.778 0.800 0.600 O 1.114 6 residues pruned to eliminate duplicates Z: 6 4.077 1.357 0.476 0.601 0.800 0.400 CB 1.033 Z: 17 8.054 2.050 0.240 0.335 0.812 0.438 CB 1.168 17 residues pruned to eliminate duplicates Z: 6 6.372 1.714 0.518 0.567 0.800 0.400 O 1.284 Z: 7 4.200 1.899 0.399 0.859 1.000 1.000 CB 0.475 5 residues pruned to eliminate duplicates Z: 7 4.299 1.503 0.134 0.550 0.833 0.667 O 1.176 6 residues pruned to eliminate duplicates Z: 12 14.545 1.908 0.896 0.828 0.818 0.818 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 3.835 1.273 0.805 0.656 0.800 0.400 CB 0.807 Z: 10 6.738 1.664 0.189 0.549 0.889 0.556 O 1.218 11 residues pruned to eliminate duplicates Z: 6 4.216 1.825 0.138 0.486 0.800 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 17 11.309 1.843 0.356 0.734 0.875 0.562 CB 1.048 15 residues pruned to eliminate duplicates Z: 11 9.950 1.628 0.413 0.819 1.000 0.900 CB 1.037 Z: 19 13.490 1.930 0.420 0.621 0.944 0.667 CB 1.096 19 residues pruned to eliminate duplicates Z: 14 8.212 1.654 0.285 0.816 0.923 0.769 CB 0.882 12 residues pruned to eliminate duplicates Z: 13 8.022 1.450 0.470 0.679 0.917 0.583 CB 1.005 13 residues pruned to eliminate duplicates Z: 7 4.065 1.712 0.074 0.523 1.000 0.500 CB 0.882 Z: 6 3.543 1.563 0.593 0.231 0.800 0.200 N 1.088 4 residues pruned to eliminate duplicates Z: 19 15.183 1.785 0.534 0.614 1.000 0.722 CB 1.173 20 residues pruned to eliminate duplicates Z: 11 7.468 1.902 0.654 0.845 0.700 0.600 CB 0.798 10 residues pruned to eliminate duplicates Z: 6 5.846 2.211 0.257 0.834 1.000 1.000 CB 0.705 Z: 14 11.104 1.737 0.876 0.868 0.846 0.538 CB 0.816 14 residues pruned to eliminate duplicates Z: 8 4.868 1.476 0.699 0.350 0.857 0.429 N 1.007 Z: 8 10.396 1.760 0.143 0.860 1.000 1.000 CB 1.437 8 residues pruned to eliminate duplicates Z: 9 5.257 1.746 0.531 0.304 0.750 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 7 4.825 1.576 0.254 0.732 1.000 0.667 CB 0.809 Z: 10 7.056 1.861 0.261 0.451 0.778 0.333 O 1.356 10 residues pruned to eliminate duplicates Z: 9 2.374 1.310 0.162 0.255 0.875 0.500 CB 0.834 Z: 7 2.840 1.259 0.428 0.434 1.000 0.500 N 0.690 Z: 16 10.429 1.683 0.552 0.561 0.867 0.467 CB 1.121 15 residues pruned to eliminate duplicates Z: 8 5.855 1.931 -0.030 0.827 1.000 0.857 CB 0.890 Z: 7 4.107 1.705 -0.108 0.343 1.000 0.667 N 1.308 6 residues pruned to eliminate duplicates Z: 14 6.330 1.515 0.854 0.367 0.769 0.538 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 6.675 1.605 0.356 0.811 0.909 0.727 CB 0.775 12 residues pruned to eliminate duplicates Z: 9 9.840 1.704 0.668 0.509 1.000 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 13 8.191 1.865 0.391 0.444 0.833 0.500 CB 1.159 13 residues pruned to eliminate duplicates Z: 7 7.422 1.917 0.326 0.625 1.000 0.667 CB 1.059 6 residues pruned to eliminate duplicates Z: 7 3.316 1.432 0.670 0.290 0.667 0.333 N 1.075 7 0.886 1.734 0.096 0.224 0.500 0.333 CB 0.526 ? Z: 14 13.823 1.869 0.559 0.464 0.923 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 7 4.136 1.562 0.731 0.457 0.667 0.500 N 0.979 Z: 10 4.103 1.462 0.155 0.609 0.889 0.667 CB 0.822 Z: 8 6.729 1.817 0.144 0.817 1.000 0.571 CB 0.930 Z: 12 7.225 1.738 0.172 0.792 0.909 0.727 CB 0.911 12 residues pruned to eliminate duplicates 6 1.864 1.394 0.998 0.547 0.800 0.600 CB 0.357 ? Z: 20 9.588 1.722 0.478 0.499 0.842 0.526 CB 1.027 20 residues pruned to eliminate duplicates Z: 8 3.303 1.606 0.215 0.315 0.714 0.429 N 1.099 8 residues pruned to eliminate duplicates Z: 16 25.938 2.189 0.746 0.642 1.000 0.733 CB 1.535 16 residues pruned to eliminate duplicates Z: 7 5.592 1.782 0.230 0.772 1.000 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 2.208 1.477 -0.222 0.573 0.833 0.500 CB 0.877 Z: 19 7.958 1.869 0.372 0.386 0.722 0.500 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 7.251 1.787 0.888 0.791 1.000 0.857 CB 0.630 8 residues pruned to eliminate duplicates Z: 6 3.495 1.446 0.125 0.445 1.000 1.000 CB 1.017 6 residues pruned to eliminate duplicates Z: 10 9.011 1.655 0.740 0.598 0.778 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 11 8.722 1.771 0.124 0.887 1.000 0.900 CB 0.998 11 residues pruned to eliminate duplicates Z: 8 2.285 1.703 -0.185 0.590 0.857 0.857 CB 0.666 8 residues pruned to eliminate duplicates Z: 9 7.353 1.680 0.507 0.585 0.875 0.875 N 1.082 Z: 6 3.380 1.507 0.805 0.772 1.000 0.400 CB 0.437 Z: 8 8.521 1.778 0.861 0.810 0.714 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 6 4.954 1.387 0.229 0.540 1.000 0.600 CB 1.250 Z: 21 19.683 1.833 0.770 0.869 0.950 0.750 CB 1.043 21 residues pruned to eliminate duplicates Z: 6 4.860 1.519 1.008 0.385 0.800 0.400 CB 1.006 Z: 7 5.996 1.679 0.638 0.797 1.000 1.000 CB 0.686 6 residues pruned to eliminate duplicates Z: 6 6.589 1.853 0.196 0.393 1.000 0.400 N 1.487 Z: 6 10.257 1.842 0.611 0.791 0.800 0.600 CA 1.497 6 residues pruned to eliminate duplicates Z: 14 12.426 1.743 0.831 0.394 0.923 0.615 N 1.308 19 residues pruned to eliminate duplicates Z: 7 2.482 1.381 0.030 0.393 0.833 0.667 CB 0.957 Z: 10 4.866 1.580 0.324 0.428 0.778 0.556 N 1.074 10 residues pruned to eliminate duplicates Z: 7 2.559 1.405 0.184 0.290 0.667 0.333 CB 1.193 Z: 7 2.107 1.314 0.230 0.511 1.000 0.500 CB 0.526 Z: 9 9.425 1.524 0.342 0.782 1.000 0.625 O 1.271 6 residues pruned to eliminate duplicates Z: 9 10.245 1.933 0.915 0.351 0.750 0.500 CB 1.533 9 residues pruned to eliminate duplicates Z: 14 4.289 1.585 0.220 0.161 0.769 0.462 CB 1.211 Z: 7 6.167 1.413 0.489 0.554 1.000 0.667 CB 1.135 10 residues pruned to eliminate duplicates Z: 8 3.724 1.506 0.256 0.500 1.000 0.571 CB 0.743 Z: 6 6.851 1.850 0.417 0.798 0.800 0.800 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 4.095 1.547 0.165 0.512 0.800 0.600 O 1.255 Z: 15 9.891 1.860 0.622 0.280 0.786 0.571 CB 1.430 12 residues pruned to eliminate duplicates Z: 9 5.476 1.380 0.563 0.360 0.875 0.500 C 1.193 Z: 6 3.221 1.388 0.358 0.283 1.000 0.600 C 0.976 Z: 9 4.050 1.379 0.555 0.252 0.875 0.750 CB 1.015 8 residues pruned to eliminate duplicates Z: 11 10.531 1.599 0.635 0.712 1.000 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 6 5.787 1.490 0.127 0.782 1.000 0.800 O 1.202 Z: 28 21.513 2.059 0.341 0.673 1.000 0.556 CB 1.279 28 residues pruned to eliminate duplicates Z: 8 4.020 1.435 0.433 0.508 0.714 0.571 CB 1.026 Z: 8 3.069 1.406 0.673 0.286 0.571 0.429 C 1.098 Z: 11 5.586 1.871 0.295 0.480 0.800 0.800 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 4.370 1.570 0.095 0.407 1.000 0.833 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 4.899 1.853 0.184 0.445 0.667 0.500 CB 1.446 7 residues pruned to eliminate duplicates Z: 7 4.911 1.529 0.006 0.683 1.000 0.667 CB 1.101 Z: 10 9.510 1.429 0.584 0.775 1.000 0.778 N 1.099 9 residues pruned to eliminate duplicates Z: 17 21.387 1.913 0.663 0.877 0.938 0.812 N 1.302 17 residues pruned to eliminate duplicates Z: 20 15.032 1.934 0.179 0.839 0.947 0.842 CB 1.193 20 residues pruned to eliminate duplicates Z: 7 7.543 1.621 0.569 0.619 1.000 0.667 N 1.082 Z: 13 6.310 1.716 0.584 0.460 0.667 0.500 CB 1.047 13 residues pruned to eliminate duplicates 6 1.157 1.321 0.709 0.284 0.600 0.400 CB 0.487 ? Z: 6 2.582 1.469 0.279 0.242 0.800 0.600 CA 1.036 Z: 7 3.624 1.421 0.511 0.797 0.833 0.667 CB 0.637 Z: 11 9.036 1.767 0.256 0.787 1.000 0.700 CB 1.000 11 residues pruned to eliminate duplicates Z: 12 7.374 1.554 0.196 0.521 1.000 0.545 N 1.171 12 residues pruned to eliminate duplicates Z: 8 9.354 1.702 0.495 0.537 0.857 0.714 CA 1.563 Z: 13 7.150 1.607 0.425 0.860 1.000 0.833 CB 0.662 13 residues pruned to eliminate duplicates Z: 6 3.330 1.489 0.167 0.370 0.800 0.600 CB 1.231 Z: 8 3.985 1.257 0.622 0.280 0.857 0.429 O 1.105 Z: 9 6.780 1.713 0.519 0.814 0.875 0.750 CB 0.801 10 residues pruned to eliminate duplicates Z: 8 6.634 1.385 0.984 0.543 0.857 0.571 O 1.020 7 0.693 1.300 1.011 0.416 0.833 0.500 CB 0.142 ? Z: 6 3.794 1.757 -0.265 0.606 1.000 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 5.338 1.367 0.222 0.606 0.857 0.571 C 1.274 Z: 11 3.193 1.736 0.210 0.137 0.700 0.600 CB 1.078 Z: 12 7.987 1.693 0.331 0.803 1.000 0.727 CB 0.820 Z: 10 8.183 1.685 0.550 0.809 0.889 0.667 CB 0.897 6 residues pruned to eliminate duplicates Z: 15 5.774 1.563 0.571 0.359 0.786 0.286 CB 0.931 Z: 6 5.444 1.483 0.520 0.443 1.000 0.800 C 1.146 Z: 10 4.583 1.799 0.286 0.494 0.778 0.333 CB 0.854 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.265 1.192 0.623 0.595 0.833 0.667 N 0.755 Z: 6 2.373 1.342 0.026 0.376 0.800 0.600 O 1.099 Z: 6 12.420 2.145 0.826 0.799 1.000 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 7 10.721 2.042 0.732 0.652 1.000 0.167 CB 1.075 7 residues pruned to eliminate duplicates Z: 12 5.607 1.618 0.704 0.340 0.818 0.364 CB 0.892 12 residues pruned to eliminate duplicates Z: 8 6.373 1.910 0.738 0.536 0.857 0.714 CB 0.817 8 residues pruned to eliminate duplicates Z: 9 7.701 1.826 0.888 0.488 0.875 0.375 CB 0.913 9 residues pruned to eliminate duplicates Z: 7 6.449 1.654 0.473 0.741 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 19 6.676 1.629 0.422 0.376 0.833 0.389 CB 0.931 26 residues pruned to eliminate duplicates Z: 8 6.657 1.765 0.373 0.771 0.857 0.714 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 9.935 1.813 0.569 0.881 1.000 0.857 CB 0.956 11 residues pruned to eliminate duplicates Z: 9 6.594 1.639 0.570 0.821 0.875 0.250 CB 0.784 9 residues pruned to eliminate duplicates Z: 9 9.543 1.732 0.681 0.790 1.000 0.625 CB 0.898 9 residues pruned to eliminate duplicates Z: 24 15.888 1.946 0.313 0.675 0.913 0.739 CB 1.209 24 residues pruned to eliminate duplicates Z: 11 7.239 1.630 0.433 0.467 0.900 0.500 N 1.126 24 residues pruned to eliminate duplicates Z: 6 4.598 1.344 0.902 0.437 1.000 0.800 CA 0.858 6 residues pruned to eliminate duplicates Z: 12 8.191 1.551 0.809 0.415 0.909 0.545 N 1.058 13 residues pruned to eliminate duplicates Z: 14 10.468 1.648 0.313 0.778 0.923 0.692 CB 1.137 14 residues pruned to eliminate duplicates Z: 16 14.547 1.939 0.280 0.807 0.933 0.667 CB 1.241 16 residues pruned to eliminate duplicates Z: 17 12.296 1.830 0.315 0.810 1.000 0.812 CB 0.975 17 residues pruned to eliminate duplicates Z: 17 11.460 1.872 0.168 0.783 1.000 0.750 CB 1.020 17 residues pruned to eliminate duplicates Z: 15 11.093 2.022 0.205 0.750 0.857 0.571 CB 1.136 15 residues pruned to eliminate duplicates Z: 11 10.852 1.965 0.404 0.748 0.900 0.900 CB 1.107 11 residues pruned to eliminate duplicates Z: 9 8.626 1.963 0.254 0.626 0.750 0.250 N 1.466 9 residues pruned to eliminate duplicates Z: 12 11.175 1.990 0.525 0.717 0.818 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 14 12.903 2.008 0.417 0.765 0.769 0.769 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 14.873 2.067 0.494 0.753 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 14 12.658 2.007 0.531 0.736 0.769 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 15 10.025 1.931 0.276 0.762 0.929 0.643 CB 0.928 15 residues pruned to eliminate duplicates Z: 14 13.990 1.941 0.446 0.779 0.923 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 14 12.195 1.903 0.324 0.789 0.769 0.769 CB 1.354 14 residues pruned to eliminate duplicates Z: 8 4.311 1.598 0.712 0.371 0.714 0.429 CB 0.957 6 residues pruned to eliminate duplicates Z: 8 8.376 1.746 0.748 0.847 1.000 0.857 CB 0.770 7 residues pruned to eliminate duplicates Z: 8 5.103 1.736 0.674 0.684 0.714 0.429 CB 0.784 8 residues pruned to eliminate duplicates Z: 12 5.639 1.644 0.476 0.548 0.818 0.455 CB 0.817 12 residues pruned to eliminate duplicates Z: 13 6.161 1.693 0.823 0.510 0.750 0.500 CB 0.761 13 residues pruned to eliminate duplicates Z: 7 5.285 1.796 0.120 0.847 1.000 1.000 CB 0.797 7 residues pruned to eliminate duplicates Z: 10 5.899 1.673 0.312 0.788 0.889 0.667 CB 0.782 10 residues pruned to eliminate duplicates Z: 21 11.069 1.679 0.461 0.359 0.850 0.650 CB 1.381 19 residues pruned to eliminate duplicates Z: 20 20.318 1.973 0.438 0.878 0.947 0.789 CB 1.258 20 residues pruned to eliminate duplicates Z: 10 14.079 2.108 0.508 0.664 0.889 0.333 CB 1.427 19 residues pruned to eliminate duplicates Z: 10 15.810 1.978 0.890 0.816 1.000 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 13 12.644 1.990 0.651 0.568 0.917 0.417 CB 1.136 13 residues pruned to eliminate duplicates Z: 11 17.687 2.047 0.736 0.669 1.000 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 21 29.647 1.998 0.799 0.897 1.000 0.750 CB 1.320 21 residues pruned to eliminate duplicates Z: 17 19.309 2.011 0.743 0.891 0.875 0.688 CB 1.132 17 residues pruned to eliminate duplicates Z: 19 27.648 2.120 0.771 0.779 0.889 0.722 CB 1.526 18 residues pruned to eliminate duplicates Z: 21 25.071 2.008 0.700 0.885 0.900 0.750 CB 1.317 21 residues pruned to eliminate duplicates Z: 20 17.556 1.987 0.679 0.687 0.737 0.632 N 1.380 20 residues pruned to eliminate duplicates Z: 23 30.111 2.024 0.795 0.806 0.955 0.682 CB 1.418 24 residues pruned to eliminate duplicates Z: 17 23.590 1.918 0.894 0.880 0.875 0.688 CB 1.345 17 residues pruned to eliminate duplicates Z: 24 29.529 1.974 1.017 0.758 0.957 0.609 CB 1.285 23 residues pruned to eliminate duplicates Z: 14 24.861 1.978 0.933 0.873 0.923 0.692 CB 1.423 16 residues pruned to eliminate duplicates Z: 20 34.900 2.063 1.016 0.867 0.895 0.684 CB 1.575 20 residues pruned to eliminate duplicates Z: 17 24.382 2.017 0.864 0.873 0.875 0.562 CB 1.350 17 residues pruned to eliminate duplicates Z: 23 29.320 2.041 0.815 0.802 0.955 0.591 CB 1.358 23 residues pruned to eliminate duplicates Z: 23 34.346 2.000 1.103 0.821 1.000 0.636 CB 1.317 22 residues pruned to eliminate duplicates Z: 20 29.255 2.063 0.835 0.874 0.947 0.789 CB 1.362 20 residues pruned to eliminate duplicates Z: 12 8.278 1.651 0.209 0.430 1.000 0.455 O 1.345 15 residues pruned to eliminate duplicates Z: 6 2.262 1.467 -0.105 0.464 1.000 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 12 9.228 1.710 0.242 0.506 1.000 0.545 CB 1.302 10 residues pruned to eliminate duplicates Z: 12 12.500 1.684 0.474 0.808 1.000 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 17 15.852 1.719 0.332 0.895 1.000 0.812 CB 1.240 17 residues pruned to eliminate duplicates Z: 17 17.430 1.835 0.446 0.760 1.000 0.875 CB 1.303 18 residues pruned to eliminate duplicates Z: 14 12.901 1.757 0.471 0.719 0.923 0.692 CB 1.230 14 residues pruned to eliminate duplicates Z: 8 8.317 1.718 0.661 0.700 0.714 0.429 CB 1.286 8 residues pruned to eliminate duplicates Z: 17 13.147 1.777 0.938 0.550 0.812 0.438 CB 1.118 17 residues pruned to eliminate duplicates Z: 15 15.221 1.873 0.701 0.828 0.786 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 14 14.500 1.886 0.467 0.819 0.923 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 16 12.369 1.773 0.539 0.751 0.800 0.667 CB 1.169 16 residues pruned to eliminate duplicates Z: 15 15.992 1.873 0.717 0.757 0.857 0.714 CB 1.234 15 residues pruned to eliminate duplicates Z: 12 14.211 1.751 0.931 0.773 0.909 0.636 CB 1.095 13 residues pruned to eliminate duplicates Z: 18 14.760 1.772 0.778 0.771 0.882 0.588 CB 1.013 18 residues pruned to eliminate duplicates Z: 15 12.116 1.794 0.816 0.782 0.786 0.429 CB 0.987 15 residues pruned to eliminate duplicates Z: 20 20.715 1.847 0.815 0.728 0.947 0.526 CB 1.219 15 residues pruned to eliminate duplicates Z: 18 16.067 1.789 0.860 0.811 0.882 0.647 CB 1.012 18 residues pruned to eliminate duplicates Z: 20 16.883 1.815 0.739 0.714 0.947 0.526 CB 1.067 20 residues pruned to eliminate duplicates Z: 18 13.969 1.760 0.888 0.601 0.824 0.471 CB 1.125 18 residues pruned to eliminate duplicates Z: 12 12.179 1.812 0.881 0.669 0.818 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 18 13.743 1.754 0.806 0.612 0.824 0.471 CB 1.148 18 residues pruned to eliminate duplicates Z: 6 3.151 1.779 -0.073 0.499 0.800 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 5.114 1.767 0.119 0.534 0.833 0.333 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 5.096 1.775 0.036 0.705 0.714 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 9 9.091 1.651 0.849 0.851 0.875 0.375 CB 0.891 9 residues pruned to eliminate duplicates Z: 9 6.950 1.553 0.542 0.641 0.875 0.125 CB 1.028 9 residues pruned to eliminate duplicates Z: 11 9.769 1.654 0.569 0.718 0.900 0.300 CB 1.085 11 residues pruned to eliminate duplicates Z: 12 11.709 1.603 0.598 0.770 1.000 0.545 CB 1.085 11 residues pruned to eliminate duplicates Z: 6 2.944 1.552 0.183 0.755 0.600 0.400 CB 0.952 Z: 7 6.896 1.428 0.338 0.756 1.000 0.833 O 1.173 5 residues pruned to eliminate duplicates Z: 10 3.734 1.327 0.423 0.443 0.667 0.333 N 1.048 10 residues pruned to eliminate duplicates Z: 11 6.207 1.527 0.131 0.578 0.900 0.300 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 4.693 1.662 0.394 0.747 0.571 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 3.901 1.481 0.374 0.448 0.800 0.400 O 1.131 5 residues pruned to eliminate duplicates Z: 8 8.400 1.555 0.331 0.799 1.000 0.714 O 1.181 7 residues pruned to eliminate duplicates Z: 9 7.323 1.412 0.587 0.736 0.875 0.625 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 6.262 1.333 0.493 0.656 1.000 0.500 CB 1.111 6 residues pruned to eliminate duplicates Z: 6 3.586 1.833 0.710 0.244 0.800 0.600 CA 0.860 6 residues pruned to eliminate duplicates Z: 15 24.149 2.093 0.656 0.610 1.000 0.571 CB 1.678 15 residues pruned to eliminate duplicates Z: 14 23.154 2.335 0.700 0.671 0.846 0.615 CB 1.633 14 residues pruned to eliminate duplicates Z: 10 25.117 2.423 0.819 0.773 0.889 0.556 CB 1.679 10 residues pruned to eliminate duplicates Z: 11 21.419 2.277 0.766 0.816 0.800 0.500 CB 1.601 11 residues pruned to eliminate duplicates Z: 13 30.622 2.411 0.707 0.726 1.000 0.667 CB 1.751 14 residues pruned to eliminate duplicates Z: 9 19.508 2.404 0.705 0.829 0.875 0.250 CB 1.447 9 residues pruned to eliminate duplicates Z: 16 22.497 2.219 0.689 0.669 0.867 0.467 CB 1.530 16 residues pruned to eliminate duplicates Z: 17 19.623 2.151 0.721 0.599 0.875 0.562 CB 1.378 17 residues pruned to eliminate duplicates Z: 16 21.984 2.225 0.650 0.667 0.933 0.333 CB 1.420 16 residues pruned to eliminate duplicates Z: 14 24.263 2.301 0.834 0.728 0.923 0.692 CB 1.406 14 residues pruned to eliminate duplicates Z: 15 22.481 2.227 0.707 0.733 0.929 0.643 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 8.719 1.691 0.322 0.637 0.909 0.455 N 1.138 6 residues pruned to eliminate duplicates Z: 6 6.586 1.609 0.568 0.774 1.000 0.600 CB 0.917 7 residues pruned to eliminate duplicates Z: 7 3.963 1.593 0.321 0.817 1.000 0.833 CB 0.584 7 residues pruned to eliminate duplicates Z: 9 5.974 1.745 0.675 0.475 0.750 0.375 CB 0.988 9 residues pruned to eliminate duplicates Z: 7 6.371 1.912 0.250 0.528 0.833 0.167 O 1.270 7 residues pruned to eliminate duplicates Z: 7 5.432 1.757 0.646 0.378 0.667 0.667 N 1.310 7 residues pruned to eliminate duplicates Z: 7 10.613 1.936 0.547 0.750 0.833 0.333 O 1.389 8 residues pruned to eliminate duplicates Z: 8 11.752 1.870 0.412 0.830 0.857 0.429 CB 1.475 5 residues pruned to eliminate duplicates Z: 8 12.331 1.863 0.393 0.853 1.000 0.571 CB 1.328 8 residues pruned to eliminate duplicates Z: 9 15.897 1.887 0.724 0.851 1.000 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 8.910 1.773 0.487 0.819 0.857 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 8 8.948 1.780 0.581 0.605 0.857 0.429 N 1.269 8 residues pruned to eliminate duplicates Z: 6 4.801 1.834 0.241 0.652 1.000 0.400 CB 0.819 Z: 8 9.696 2.040 0.276 0.635 0.857 0.571 N 1.448 8 residues pruned to eliminate duplicates Z: 8 5.631 1.870 0.254 0.325 0.714 0.000 CB 1.540 7 residues pruned to eliminate duplicates Z: 14 22.823 2.014 0.566 0.787 1.000 0.615 N 1.560 15 residues pruned to eliminate duplicates Z: 14 27.478 2.038 0.938 0.791 0.923 0.538 CB 1.620 14 residues pruned to eliminate duplicates Z: 14 22.187 1.993 0.694 0.784 0.923 0.538 N 1.538 14 residues pruned to eliminate duplicates Z: 10 20.037 1.867 1.052 0.785 1.000 0.556 CA 1.357 10 residues pruned to eliminate duplicates Z: 14 23.678 2.012 0.931 0.672 0.923 0.615 CB 1.563 14 residues pruned to eliminate duplicates Z: 18 16.247 1.796 0.773 0.640 0.765 0.529 N 1.420 18 residues pruned to eliminate duplicates Z: 12 10.311 1.971 0.635 0.521 0.636 0.545 N 1.484 12 residues pruned to eliminate duplicates Z: 8 6.645 1.650 1.515 0.534 0.714 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 29 19.670 1.937 0.626 0.519 0.857 0.571 CB 1.350 34 residues pruned to eliminate duplicates Z: 6 10.811 2.087 0.874 0.668 0.800 0.800 N 1.322 6 residues pruned to eliminate duplicates Z: 23 15.097 1.903 0.612 0.560 0.864 0.682 CB 1.147 23 residues pruned to eliminate duplicates Z: 17 9.191 1.987 0.589 0.335 0.750 0.500 CB 1.161 17 residues pruned to eliminate duplicates Z: 18 17.030 1.916 0.561 0.515 0.941 0.647 CB 1.445 18 residues pruned to eliminate duplicates Z: 7 13.209 1.956 0.704 0.623 0.833 0.667 O 1.729 7 residues pruned to eliminate duplicates Z: 10 12.069 2.014 0.603 0.331 0.889 0.667 CB 1.688 10 residues pruned to eliminate duplicates Z: 19 11.232 1.961 0.494 0.408 0.778 0.333 CB 1.280 19 residues pruned to eliminate duplicates Z: 18 13.894 1.890 0.544 0.490 0.882 0.824 CB 1.321 18 residues pruned to eliminate duplicates Z: 18 15.787 1.880 0.599 0.587 0.941 0.882 CB 1.246 18 residues pruned to eliminate duplicates Z: 7 17.239 1.904 1.055 0.572 1.000 0.667 N 1.679 7 residues pruned to eliminate duplicates Z: 15 15.773 1.871 0.662 0.571 0.929 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 13 15.883 1.898 0.623 0.510 0.917 0.667 N 1.608 13 residues pruned to eliminate duplicates Z: 25 15.654 1.945 0.322 0.569 0.875 0.667 CB 1.329 25 residues pruned to eliminate duplicates Z: 7 4.020 1.518 0.364 0.424 1.000 0.500 CB 0.858 5 residues pruned to eliminate duplicates Z: 6 5.672 1.737 0.358 0.439 0.800 0.600 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 8.710 2.060 0.097 0.552 0.875 0.500 CB 1.480 9 residues pruned to eliminate duplicates Z: 20 8.902 1.921 0.181 0.396 0.842 0.368 CB 1.193 28 residues pruned to eliminate duplicates Z: 10 6.326 1.516 0.413 0.524 1.000 0.333 CB 0.962 10 residues pruned to eliminate duplicates Z: 22 13.115 1.922 0.496 0.483 0.905 0.524 CB 1.118 22 residues pruned to eliminate duplicates Z: 7 3.480 1.350 0.681 0.236 1.000 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 9 7.693 2.026 0.221 0.549 0.875 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 9 5.262 1.816 0.244 0.359 0.750 0.375 CB 1.278 9 residues pruned to eliminate duplicates Z: 11 6.269 1.858 0.371 0.430 0.800 0.400 CB 1.045 11 residues pruned to eliminate duplicates Z: 10 3.711 1.812 0.090 0.391 0.556 0.000 CB 1.265 7 residues pruned to eliminate duplicates Z: 8 6.458 1.858 0.334 0.526 0.714 0.429 CB 1.344 8 residues pruned to eliminate duplicates Z: 18 13.137 1.910 0.376 0.647 0.824 0.353 CB 1.283 18 residues pruned to eliminate duplicates Z: 6 9.721 1.945 0.325 0.646 1.000 0.200 CB 1.471 6 residues pruned to eliminate duplicates Z: 14 6.653 1.638 0.454 0.527 0.846 0.462 CB 0.892 14 residues pruned to eliminate duplicates Z: 16 14.843 1.943 0.470 0.735 0.933 0.533 CB 1.164 16 residues pruned to eliminate duplicates Z: 8 6.010 1.751 0.612 0.547 0.857 0.286 CB 0.897 8 residues pruned to eliminate duplicates Z: 17 14.707 1.909 0.507 0.740 1.000 0.688 CB 1.030 17 residues pruned to eliminate duplicates Z: 16 11.459 1.849 0.694 0.638 0.800 0.467 CB 1.037 16 residues pruned to eliminate duplicates Z: 14 9.490 1.824 0.474 0.730 0.923 0.538 CB 0.862 14 residues pruned to eliminate duplicates Z: 27 15.620 1.976 0.599 0.496 0.885 0.577 CB 1.100 27 residues pruned to eliminate duplicates Z: 43 18.347 2.040 0.555 0.483 0.786 0.571 CB 1.155 43 residues pruned to eliminate duplicates Z: 32 22.208 2.113 0.404 0.626 0.935 0.613 CB 1.277 32 residues pruned to eliminate duplicates Z: 39 18.064 2.092 0.226 0.529 0.842 0.526 CB 1.318 39 residues pruned to eliminate duplicates Z: 35 19.975 2.039 0.498 0.561 0.853 0.676 CB 1.240 35 residues pruned to eliminate duplicates Z: 34 22.568 2.065 0.456 0.626 0.939 0.727 CB 1.235 34 residues pruned to eliminate duplicates Z: 31 20.500 2.069 0.554 0.593 0.900 0.667 CB 1.183 31 residues pruned to eliminate duplicates Z: 25 23.492 2.149 0.464 0.711 0.958 0.792 CB 1.314 25 residues pruned to eliminate duplicates Z: 40 24.521 2.175 0.416 0.539 0.872 0.615 CB 1.407 40 residues pruned to eliminate duplicates Z: 40 19.973 2.079 0.322 0.550 0.872 0.564 CB 1.271 43 residues pruned to eliminate duplicates Z: 20 20.664 2.122 0.457 0.775 1.000 0.684 CB 1.203 20 residues pruned to eliminate duplicates Z: 32 26.554 2.224 0.608 0.541 0.935 0.613 CB 1.370 32 residues pruned to eliminate duplicates Z: 32 26.005 2.113 0.490 0.674 0.935 0.645 CB 1.351 32 residues pruned to eliminate duplicates Z: 49 26.217 2.080 0.568 0.483 0.854 0.479 CB 1.382 49 residues pruned to eliminate duplicates Z: 31 18.656 2.128 0.478 0.586 0.867 0.500 CB 1.151 31 residues pruned to eliminate duplicates Z: 24 15.216 2.193 0.464 0.581 0.826 0.348 CB 1.106 24 residues pruned to eliminate duplicates Z: 37 20.752 2.102 0.567 0.474 0.889 0.556 CB 1.213 37 residues pruned to eliminate duplicates Z: 30 18.230 2.259 0.305 0.470 0.897 0.586 CB 1.320 30 residues pruned to eliminate duplicates Z: 47 24.470 2.140 0.442 0.541 0.891 0.652 CB 1.260 47 residues pruned to eliminate duplicates Z: 19 9.744 2.237 0.299 0.223 0.889 0.500 CB 1.230 19 residues pruned to eliminate duplicates Z: 17 7.768 2.254 0.059 0.223 0.812 0.562 CB 1.386 17 residues pruned to eliminate duplicates Z: 15 8.974 2.154 0.271 0.242 0.786 0.571 CB 1.502 15 residues pruned to eliminate duplicates Z: 40 19.886 2.064 0.607 0.437 0.846 0.410 CB 1.211 40 residues pruned to eliminate duplicates Z: 18 10.990 2.234 0.279 0.210 0.882 0.294 CB 1.489 18 residues pruned to eliminate duplicates Z: 13 10.714 2.123 0.370 0.258 0.833 0.750 CB 1.683 13 residues pruned to eliminate duplicates Z: 45 26.659 2.199 0.497 0.555 0.841 0.477 CB 1.375 56 residues pruned to eliminate duplicates Z: 30 24.261 2.209 0.549 0.522 0.931 0.517 CB 1.384 30 residues pruned to eliminate duplicates Z: 13 7.343 2.131 0.527 0.195 0.667 0.250 CB 1.405 13 residues pruned to eliminate duplicates Z: 18 15.265 2.156 0.693 0.512 0.647 0.412 CB 1.550 18 residues pruned to eliminate duplicates Z: 14 20.966 2.106 0.924 0.666 0.846 0.692 CB 1.455 14 residues pruned to eliminate duplicates Z: 11 11.429 2.095 0.580 0.520 0.700 0.500 CB 1.529 11 residues pruned to eliminate duplicates Z: 13 20.664 2.200 0.756 0.718 0.833 0.833 CB 1.522 13 residues pruned to eliminate duplicates Z: 43 22.370 2.174 0.561 0.500 0.833 0.452 CB 1.221 43 residues pruned to eliminate duplicates Z: 41 25.118 2.214 0.572 0.528 0.875 0.525 CB 1.268 41 residues pruned to eliminate duplicates Z: 14 21.037 2.175 0.951 0.652 0.846 0.769 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 18.379 2.085 0.910 0.640 0.714 0.571 CB 1.514 15 residues pruned to eliminate duplicates Z: 19 14.858 1.953 0.853 0.522 0.667 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 12 28.288 2.320 0.823 0.783 0.909 0.636 CB 1.729 12 residues pruned to eliminate duplicates Z: 15 13.470 2.132 0.727 0.613 0.714 0.643 CB 1.230 13 residues pruned to eliminate duplicates Z: 8 4.805 1.881 0.211 0.538 0.714 0.286 CB 1.075 6 residues pruned to eliminate duplicates Z: 7 6.626 1.780 0.396 0.619 0.833 0.333 CB 1.168 9 residues pruned to eliminate duplicates Z: 7 5.629 1.769 0.443 0.663 0.833 0.333 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 6.698 1.784 0.136 0.550 1.000 0.200 CB 1.408 6 residues pruned to eliminate duplicates Z: 25 9.684 1.766 0.243 0.425 0.875 0.208 CB 1.113 20 residues pruned to eliminate duplicates Z: 7 3.733 1.432 0.590 0.266 0.833 0.667 CA 1.048 7 residues pruned to eliminate duplicates Z: 14 11.150 1.752 0.706 0.420 0.769 0.538 N 1.462 14 residues pruned to eliminate duplicates Z: 9 5.048 1.405 0.672 0.489 0.875 0.500 N 0.878 Z: 6 2.684 1.338 0.654 0.442 0.800 0.600 N 0.720 Z: 7 6.995 1.581 0.729 0.651 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 5.928 1.610 0.547 0.731 0.800 0.600 CA 1.080 6 residues pruned to eliminate duplicates Z: 8 6.605 1.776 0.255 0.355 1.000 0.429 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 9.025 1.728 0.511 0.547 1.000 0.667 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 7.969 1.773 0.357 0.497 1.000 0.333 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 4.398 1.337 0.431 0.692 1.000 0.600 O 0.863 6 residues pruned to eliminate duplicates Z: 7 5.701 1.591 0.087 0.599 1.000 0.500 N 1.225 7 residues pruned to eliminate duplicates Z: 13 9.156 1.708 0.340 0.766 0.917 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 10 9.735 1.706 0.302 0.627 1.000 0.444 N 1.297 10 residues pruned to eliminate duplicates Z: 15 8.709 1.576 0.491 0.534 0.857 0.429 N 1.118 15 residues pruned to eliminate duplicates Z: 13 11.480 1.632 0.576 0.715 0.917 0.750 CB 1.156 14 residues pruned to eliminate duplicates Z: 13 10.704 1.708 0.410 0.823 1.000 0.583 CB 0.970 14 residues pruned to eliminate duplicates Z: 13 11.038 1.719 0.447 0.881 1.000 1.000 CB 0.928 13 residues pruned to eliminate duplicates Z: 13 12.023 1.720 0.567 0.857 1.000 0.833 CB 0.949 13 residues pruned to eliminate duplicates Z: 12 11.264 1.693 0.573 0.803 0.909 0.636 CB 1.077 12 residues pruned to eliminate duplicates Z: 14 12.681 1.730 0.419 0.806 1.000 0.692 CB 1.097 12 residues pruned to eliminate duplicates Z: 19 28.098 1.964 0.551 0.852 1.000 0.722 CB 1.609 19 residues pruned to eliminate duplicates Z: 19 22.893 1.967 0.347 0.858 1.000 0.833 CB 1.500 19 residues pruned to eliminate duplicates Z: 28 16.200 1.915 0.388 0.604 0.852 0.593 CB 1.248 28 residues pruned to eliminate duplicates Z: 23 20.080 1.946 0.268 0.734 1.000 0.773 CB 1.406 23 residues pruned to eliminate duplicates Z: 27 12.265 1.770 0.444 0.427 0.885 0.538 CB 1.148 22 residues pruned to eliminate duplicates Z: 19 21.558 1.953 0.486 0.839 1.000 0.889 CB 1.308 19 residues pruned to eliminate duplicates Z: 20 24.712 1.946 0.647 0.764 0.895 0.789 CB 1.564 20 residues pruned to eliminate duplicates Z: 17 9.843 1.916 0.439 0.513 0.812 0.625 CB 1.085 17 residues pruned to eliminate duplicates Z: 14 13.678 1.844 0.262 0.707 1.000 0.846 CB 1.350 14 residues pruned to eliminate duplicates Z: 20 13.257 1.761 0.479 0.516 0.842 0.632 CB 1.365 20 residues pruned to eliminate duplicates Z: 18 22.074 2.000 0.383 0.852 1.000 0.765 CB 1.432 18 residues pruned to eliminate duplicates Z: 28 17.051 1.949 0.606 0.577 0.889 0.556 CB 1.095 28 residues pruned to eliminate duplicates Z: 28 18.886 1.877 0.545 0.627 0.926 0.667 CB 1.200 28 residues pruned to eliminate duplicates Z: 10 14.781 1.893 0.724 0.654 0.778 0.667 N 1.682 10 residues pruned to eliminate duplicates Z: 23 20.127 1.916 0.494 0.673 1.000 0.682 CB 1.279 23 residues pruned to eliminate duplicates Z: 19 19.528 1.974 0.395 0.764 0.889 0.722 CB 1.488 19 residues pruned to eliminate duplicates Z: 20 21.069 1.981 0.429 0.769 0.947 0.895 CB 1.420 22 residues pruned to eliminate duplicates Z: 18 17.521 2.016 0.164 0.874 1.000 0.765 CB 1.317 18 residues pruned to eliminate duplicates Z: 7 3.386 1.742 0.343 0.226 0.667 0.500 CB 1.221 7 residues pruned to eliminate duplicates Z: 10 8.363 1.988 0.333 0.373 0.889 0.556 CB 1.357 17 residues pruned to eliminate duplicates Z: 6 4.621 1.803 0.251 0.435 1.000 0.200 CB 0.979 Z: 11 10.431 1.646 0.315 0.794 1.000 0.600 O 1.178 11 residues pruned to eliminate duplicates Z: 12 8.441 1.715 0.406 0.520 0.818 0.273 CB 1.265 12 residues pruned to eliminate duplicates Z: 11 6.992 1.701 0.220 0.528 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 15 9.617 1.634 0.511 0.526 0.857 0.357 CB 1.183 13 residues pruned to eliminate duplicates Z: 11 8.944 1.637 0.770 0.625 0.800 0.400 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 5.189 1.660 0.427 0.538 0.714 0.286 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 6.661 1.614 0.533 0.639 0.750 0.125 CB 1.114 9 residues pruned to eliminate duplicates Z: 13 6.606 1.536 0.330 0.461 0.833 0.167 CB 1.166 13 residues pruned to eliminate duplicates Z: 7 2.281 1.516 0.327 0.171 0.667 0.333 CB 1.035 Z: 6 3.656 1.687 0.285 0.387 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 4.957 1.621 0.275 0.435 0.833 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 16 13.248 2.126 0.489 0.425 0.867 0.533 CB 1.347 16 residues pruned to eliminate duplicates Z: 8 7.456 1.700 0.432 0.556 1.000 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 18 10.765 2.078 0.367 0.312 0.824 0.647 CB 1.373 18 residues pruned to eliminate duplicates Z: 16 11.863 2.138 0.485 0.362 0.867 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 7 5.286 1.849 0.692 0.358 0.833 0.667 CB 0.965 7 residues pruned to eliminate duplicates Z: 16 13.309 2.145 0.397 0.420 0.867 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 18 13.555 2.043 0.543 0.358 0.882 0.471 CB 1.378 16 residues pruned to eliminate duplicates 439 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 6 E: 7 F: 9 G: 10 H: 6 I: 9 J: 17 K: 8 L: 9 M: 23 N: 11 O: 22 P: 12 Q: 14 R: 13 S: 15 T: 6 U: 31 V: 73 W: 16 X: 7 Y: 14 Z: 24 Z: 13 Z: 18 Z: 13 Z: 8 CC for partial structure against native data = 22.72 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.634, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.716, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.717, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3214 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 702 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 17.511 1.896 0.875 0.658 1.000 0.375 N 1.504 B: 10 21.187 2.129 1.020 0.878 0.889 0.889 N 1.340 9 residues pruned to eliminate duplicates C: 14 25.906 2.347 0.628 0.721 0.923 0.692 CB 1.669 D: 18 22.303 2.020 0.423 0.872 0.941 0.824 CB 1.457 E: 22 21.473 1.859 0.666 0.854 0.952 0.714 CB 1.173 18 residues pruned to eliminate duplicates F: 22 19.920 2.020 0.523 0.749 0.952 0.571 CB 1.188 G: 11 19.524 2.068 0.922 0.783 1.000 0.700 CB 1.210 11 residues pruned to eliminate duplicates H: 10 20.592 2.254 0.696 0.809 0.889 0.556 CB 1.544 11 residues pruned to eliminate duplicates I: 12 9.018 1.929 0.866 0.337 0.545 0.364 CA 1.655 11 residues pruned to eliminate duplicates J: 11 4.739 1.696 0.493 0.149 0.800 0.400 CB 1.140 K: 6 9.940 2.049 0.468 0.497 1.000 0.600 CB 1.483 L: 20 16.952 1.936 0.403 0.760 1.000 0.474 CB 1.137 20 residues pruned to eliminate duplicates M: 13 15.363 1.827 0.741 0.786 0.917 0.583 CA 1.183 N: 13 16.623 2.191 0.797 0.863 0.833 0.583 CB 1.074 14 residues pruned to eliminate duplicates O: 13 19.567 2.040 0.500 0.839 1.000 0.833 CB 1.378 11 residues pruned to eliminate duplicates P: 6 12.069 2.083 0.311 0.871 1.000 1.000 CB 1.442 Q: 10 19.917 2.111 0.613 0.796 1.000 0.556 CB 1.505 10 residues pruned to eliminate duplicates R: 6 6.396 1.803 0.600 0.369 0.800 0.600 CB 1.426 S: 11 13.731 1.863 0.567 0.843 1.000 0.800 CB 1.107 T: 21 12.488 2.043 0.377 0.475 0.850 0.500 CB 1.197 U: 28 23.530 2.096 0.692 0.680 0.889 0.704 CB 1.218 20 residues pruned to eliminate duplicates V: 6 3.403 2.008 -0.141 0.471 0.800 0.400 N 1.136 W: 19 14.943 2.036 0.415 0.520 1.000 0.556 CB 1.200 21 residues pruned to eliminate duplicates X: 8 9.006 1.808 0.220 0.776 1.000 0.714 CB 1.209 Y: 13 25.215 2.345 0.643 0.727 0.917 0.500 CB 1.679 13 residues pruned to eliminate duplicates Z: 18 19.032 1.963 0.524 0.570 1.000 0.647 CB 1.442 Z: 14 20.412 1.880 0.883 0.813 1.000 0.538 CB 1.218 13 residues pruned to eliminate duplicates Z: 14 10.340 1.759 0.328 0.855 0.846 0.615 CB 1.071 Z: 14 19.642 1.985 0.936 0.837 0.846 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 14 20.063 1.901 0.682 0.844 1.000 0.538 N 1.295 Z: 15 14.926 1.813 0.513 0.867 0.929 0.857 CB 1.145 14 residues pruned to eliminate duplicates Z: 12 3.392 1.610 0.166 0.208 0.909 0.364 CB 0.846 Z: 18 13.881 2.028 0.338 0.518 1.000 0.471 CB 1.219 18 residues pruned to eliminate duplicates Z: 17 14.922 1.965 0.644 0.849 0.812 0.562 CB 1.053 17 residues pruned to eliminate duplicates Z: 14 22.718 1.965 0.871 0.830 0.923 0.615 CB 1.396 13 residues pruned to eliminate duplicates Z: 12 8.925 1.738 0.214 0.702 0.909 0.727 CB 1.167 12 residues pruned to eliminate duplicates Z: 14 15.815 1.846 0.709 0.776 1.000 0.769 CB 1.090 14 residues pruned to eliminate duplicates Z: 6 8.022 1.490 0.518 0.819 1.000 0.800 CA 1.202 Z: 16 13.264 1.858 0.307 0.800 0.933 0.667 CB 1.162 Z: 26 16.278 2.169 0.441 0.653 0.840 0.560 CB 1.076 26 residues pruned to eliminate duplicates Z: 9 4.936 1.708 0.512 0.286 0.875 0.375 CB 0.982 Z: 11 8.658 1.862 0.614 0.326 0.900 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 7.831 1.701 0.685 0.732 1.000 0.800 CB 0.701 7 residues pruned to eliminate duplicates Z: 18 28.159 2.019 0.694 0.849 1.000 0.588 CB 1.480 21 residues pruned to eliminate duplicates Z: 20 27.217 1.998 0.984 0.828 0.842 0.526 CB 1.409 22 residues pruned to eliminate duplicates Z: 9 18.955 2.349 0.692 0.826 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 18 21.781 2.022 0.406 0.820 1.000 0.588 CB 1.407 18 residues pruned to eliminate duplicates Z: 6 2.332 2.144 -0.179 0.292 0.600 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 9 8.029 2.276 0.402 0.219 0.750 0.500 CB 1.650 Z: 14 20.432 1.909 0.536 0.860 1.000 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 29 21.249 2.109 0.537 0.598 0.964 0.464 CB 1.171 24 residues pruned to eliminate duplicates Z: 13 11.587 2.004 0.477 0.373 0.917 0.583 CB 1.413 6 residues pruned to eliminate duplicates Z: 11 9.201 1.769 0.308 0.481 0.900 0.600 O 1.424 Z: 9 6.569 1.959 0.124 0.313 0.875 0.625 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 17.230 2.011 0.611 0.886 1.000 0.824 CB 0.931 18 residues pruned to eliminate duplicates Z: 15 15.904 1.857 0.528 0.728 0.857 0.643 N 1.423 15 residues pruned to eliminate duplicates Z: 6 2.696 1.395 0.473 0.752 0.600 0.600 CB 0.781 Z: 18 26.655 2.039 0.586 0.852 0.941 0.824 CB 1.571 18 residues pruned to eliminate duplicates Z: 11 8.028 1.595 0.267 0.828 0.900 0.700 CB 1.051 11 residues pruned to eliminate duplicates Z: 11 7.308 1.377 0.296 0.786 1.000 0.500 N 1.007 Z: 14 25.036 1.918 0.740 0.809 1.000 0.769 N 1.589 14 residues pruned to eliminate duplicates Z: 17 6.452 1.626 0.167 0.345 0.750 0.500 O 1.342 12 residues pruned to eliminate duplicates Z: 27 16.598 2.037 0.656 0.700 0.846 0.500 CB 0.950 27 residues pruned to eliminate duplicates Z: 16 12.176 1.755 0.445 0.827 0.933 0.667 CB 1.001 16 residues pruned to eliminate duplicates Z: 14 21.868 1.881 0.852 0.855 1.000 0.385 N 1.285 14 residues pruned to eliminate duplicates Z: 53 25.712 2.063 0.697 0.577 0.827 0.538 CB 1.143 59 residues pruned to eliminate duplicates Z: 13 11.350 1.788 0.869 0.466 0.833 0.667 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 8.470 1.779 0.095 0.819 1.000 0.875 CB 1.166 Z: 16 11.001 1.747 0.596 0.843 0.933 0.467 CB 0.813 14 residues pruned to eliminate duplicates Z: 14 22.740 1.917 0.580 0.842 1.000 0.846 CB 1.551 14 residues pruned to eliminate duplicates Z: 12 9.207 1.741 0.269 0.726 0.909 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 24.805 1.931 0.760 0.878 1.000 0.750 CB 1.529 13 residues pruned to eliminate duplicates Z: 15 13.540 1.860 0.453 0.894 1.000 0.714 CB 0.960 15 residues pruned to eliminate duplicates Z: 6 3.193 1.960 0.380 0.829 1.000 1.000 CB 0.397 Z: 7 9.878 1.884 0.565 0.823 1.000 0.833 CB 1.035 8 residues pruned to eliminate duplicates Z: 19 10.567 1.968 0.332 0.383 0.833 0.556 CB 1.291 18 residues pruned to eliminate duplicates Z: 20 8.263 1.905 0.600 0.144 0.684 0.316 CB 1.412 20 residues pruned to eliminate duplicates Z: 21 20.521 1.958 0.871 0.559 0.900 0.650 CB 1.314 25 residues pruned to eliminate duplicates Z: 12 10.416 1.742 0.411 0.476 0.909 0.636 O 1.440 16 residues pruned to eliminate duplicates Z: 10 23.129 2.204 1.033 0.854 0.889 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 7 4.583 1.832 0.247 0.355 0.667 0.333 CB 1.437 7 residues pruned to eliminate duplicates Z: 12 12.536 1.891 0.487 0.852 0.818 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 7 4.325 1.931 0.193 0.744 0.833 0.333 CB 0.740 7 residues pruned to eliminate duplicates Z: 8 3.631 1.677 0.178 0.488 0.857 0.571 CB 0.821 Z: 7 2.821 1.790 0.064 0.378 0.833 0.500 CB 0.827 Z: 13 14.174 1.808 0.278 0.776 1.000 0.583 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 8.133 1.954 0.492 0.564 0.818 0.636 CB 0.966 Z: 25 20.067 2.128 0.448 0.641 0.917 0.500 CB 1.271 25 residues pruned to eliminate duplicates Z: 14 8.858 1.853 0.300 0.383 0.769 0.538 N 1.502 14 residues pruned to eliminate duplicates Z: 11 10.414 1.776 0.656 0.853 1.000 0.800 CB 0.827 Z: 11 4.867 1.682 0.207 0.395 0.700 0.500 CB 1.210 Z: 14 18.660 1.925 0.530 0.783 1.000 0.538 CB 1.370 14 residues pruned to eliminate duplicates Z: 21 10.553 1.889 0.299 0.348 0.850 0.600 CB 1.334 15 residues pruned to eliminate duplicates Z: 18 18.377 2.080 0.326 0.885 1.000 0.941 CB 1.166 18 residues pruned to eliminate duplicates Z: 9 5.633 1.512 0.459 0.649 0.750 0.375 CB 1.048 6 1.967 1.477 0.489 0.266 0.800 0.400 O 0.653 ? Z: 14 10.923 1.828 0.563 0.382 0.846 0.769 CB 1.420 Z: 11 11.236 2.099 0.344 0.490 0.900 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 20 9.113 1.987 0.118 0.436 0.842 0.632 CB 1.194 20 residues pruned to eliminate duplicates Z: 18 7.754 1.825 0.291 0.381 0.706 0.353 CB 1.284 18 residues pruned to eliminate duplicates Z: 11 18.370 2.100 0.703 0.884 0.900 0.900 CB 1.303 11 residues pruned to eliminate duplicates Z: 11 7.599 1.715 0.559 0.747 0.900 0.700 CB 0.800 11 residues pruned to eliminate duplicates Z: 13 6.205 1.681 0.083 0.528 0.833 0.417 CB 1.149 Z: 10 6.446 1.854 0.328 0.368 0.667 0.556 CA 1.508 10 residues pruned to eliminate duplicates Z: 7 11.009 2.034 0.427 0.822 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 28 11.208 1.770 0.543 0.322 0.815 0.444 CB 1.180 28 residues pruned to eliminate duplicates Z: 18 14.205 2.062 0.516 0.546 0.824 0.529 CB 1.279 18 residues pruned to eliminate duplicates Z: 11 5.950 1.763 0.488 0.429 0.800 0.600 CB 0.965 11 residues pruned to eliminate duplicates Z: 12 20.012 2.151 0.527 0.775 1.000 0.818 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 17.051 2.081 0.524 0.758 1.000 0.909 CB 1.288 11 residues pruned to eliminate duplicates Z: 6 2.724 1.623 0.140 0.517 0.600 0.600 CB 1.079 Z: 7 13.122 1.756 0.705 0.838 1.000 1.000 CB 1.338 Z: 6 7.281 1.938 0.060 0.759 0.800 0.400 N 1.574 6 residues pruned to eliminate duplicates Z: 10 8.155 1.722 0.491 0.657 0.778 0.444 CB 1.176 Z: 14 9.688 1.633 0.323 0.845 0.923 0.692 CB 1.002 Z: 15 13.546 1.759 0.601 0.866 0.857 0.500 CB 1.098 15 residues pruned to eliminate duplicates Z: 10 10.040 1.699 0.464 0.641 1.000 0.444 CB 1.178 10 residues pruned to eliminate duplicates Z: 14 10.474 1.910 0.311 0.420 1.000 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 7 4.703 1.894 0.767 0.833 0.833 0.500 CB 0.517 Z: 6 7.534 1.738 0.271 0.570 1.000 0.400 O 1.426 Z: 13 15.840 1.952 0.545 0.891 0.833 0.833 CB 1.308 13 residues pruned to eliminate duplicates Z: 24 21.344 1.902 0.378 0.656 0.913 0.783 CB 1.610 19 residues pruned to eliminate duplicates Z: 6 2.151 1.537 0.048 0.417 0.600 0.600 N 1.085 6 1.713 1.743 -0.115 0.285 0.600 0.400 N 1.055 ? Z: 11 14.007 1.931 0.653 0.849 0.900 0.900 CB 1.143 11 residues pruned to eliminate duplicates Z: 18 8.124 1.824 0.226 0.357 0.882 0.412 CB 1.166 18 residues pruned to eliminate duplicates Z: 6 6.980 1.811 0.241 0.792 0.800 0.600 N 1.344 6 residues pruned to eliminate duplicates Z: 18 13.827 1.964 0.368 0.385 0.941 0.529 CB 1.498 16 residues pruned to eliminate duplicates Z: 14 5.729 1.644 0.296 0.340 0.769 0.385 CB 1.154 14 residues pruned to eliminate duplicates Z: 20 16.855 1.858 0.712 0.568 0.947 0.789 CB 1.202 20 residues pruned to eliminate duplicates Z: 7 3.642 1.507 0.324 0.357 0.833 0.333 N 1.043 Z: 19 11.312 2.034 0.383 0.483 0.833 0.500 CB 1.157 19 residues pruned to eliminate duplicates Z: 8 4.805 1.633 0.057 0.764 1.000 0.714 CB 0.832 Z: 6 6.452 1.734 0.405 0.611 1.000 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 3.351 1.213 0.458 0.575 1.000 0.400 C 0.788 Z: 6 6.150 1.868 0.129 0.868 0.800 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 9 5.152 1.763 0.192 0.439 0.750 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 3.908 1.628 0.655 0.678 0.714 0.571 CB 0.652 Z: 15 12.273 1.915 0.181 0.838 0.929 0.714 CB 1.167 16 residues pruned to eliminate duplicates Z: 8 5.314 1.626 0.540 0.493 0.714 0.571 N 1.132 Z: 6 4.007 1.852 0.212 0.453 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 6.202 1.836 0.220 0.616 0.833 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 2.915 1.656 -0.236 0.404 0.800 0.200 O 1.424 Z: 10 3.781 1.661 0.432 0.310 0.556 0.444 CB 1.177 10 residues pruned to eliminate duplicates Z: 23 14.254 1.960 0.346 0.519 1.000 0.545 CB 1.131 19 residues pruned to eliminate duplicates Z: 16 6.095 1.817 0.667 0.824 0.867 0.467 CB 0.453 Z: 20 17.870 1.884 0.357 0.760 0.947 0.842 CB 1.344 20 residues pruned to eliminate duplicates Z: 7 6.081 1.596 -0.037 0.559 1.000 0.500 CA 1.526 Z: 18 11.243 1.972 0.429 0.375 0.824 0.529 CB 1.344 18 residues pruned to eliminate duplicates Z: 7 4.047 1.521 0.024 0.533 1.000 0.833 CB 1.027 Z: 9 10.206 1.749 0.541 0.806 0.750 0.500 CB 1.366 10 residues pruned to eliminate duplicates Z: 12 8.639 1.910 0.198 0.539 1.000 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 11 5.630 1.694 0.221 0.273 0.800 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 8 4.823 1.541 0.436 0.406 0.714 0.571 N 1.273 Z: 9 5.037 1.924 0.345 0.810 1.000 0.875 CB 0.525 6 residues pruned to eliminate duplicates Z: 21 22.529 1.931 0.908 0.816 0.850 0.550 CB 1.223 21 residues pruned to eliminate duplicates Z: 10 4.844 1.747 0.309 0.381 0.667 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 6 4.853 1.599 0.658 0.683 0.800 0.400 O 0.865 Z: 10 6.994 1.788 0.158 0.680 0.778 0.444 N 1.227 10 residues pruned to eliminate duplicates Z: 6 3.253 1.848 0.156 0.514 0.600 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 7.590 1.907 0.241 0.540 1.000 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 5.438 1.514 0.644 0.629 0.800 0.600 N 1.082 Z: 18 10.845 1.948 0.237 0.366 0.882 0.588 CB 1.428 20 residues pruned to eliminate duplicates Z: 13 6.982 1.651 0.314 0.431 0.833 0.583 CB 1.199 13 residues pruned to eliminate duplicates Z: 10 3.071 1.648 0.420 0.267 0.667 0.333 CB 0.856 Z: 16 20.026 1.993 0.340 0.863 0.933 0.867 CB 1.523 16 residues pruned to eliminate duplicates Z: 9 8.100 1.685 0.328 0.813 1.000 1.000 CB 0.975 9 residues pruned to eliminate duplicates Z: 16 19.482 2.002 0.749 0.590 0.933 0.800 CB 1.412 15 residues pruned to eliminate duplicates Z: 10 10.603 1.762 0.539 0.565 1.000 1.000 CB 1.224 Z: 10 8.912 1.810 0.728 0.629 0.778 0.667 CB 1.082 10 residues pruned to eliminate duplicates Z: 8 17.024 2.046 0.793 0.809 1.000 0.714 CB 1.340 8 residues pruned to eliminate duplicates Z: 7 8.427 1.553 0.821 0.834 0.833 0.667 CB 1.094 8 residues pruned to eliminate duplicates Z: 20 6.686 1.778 0.031 0.582 0.842 0.684 CB 0.918 20 residues pruned to eliminate duplicates Z: 17 11.418 1.899 0.295 0.398 0.938 0.562 CB 1.379 17 residues pruned to eliminate duplicates Z: 11 10.213 1.567 0.420 0.760 1.000 0.700 N 1.152 11 residues pruned to eliminate duplicates Z: 24 19.726 2.068 0.769 0.621 0.870 0.652 CB 1.153 24 residues pruned to eliminate duplicates Z: 14 14.144 1.698 0.896 0.792 0.923 0.615 CB 1.022 14 residues pruned to eliminate duplicates Z: 11 23.899 2.171 0.935 0.858 1.000 0.900 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 4.968 1.707 0.474 0.270 0.700 0.500 CB 1.158 Z: 17 12.185 1.689 0.370 0.872 0.875 0.750 CB 1.097 17 residues pruned to eliminate duplicates Z: 9 11.677 1.872 0.487 0.640 0.750 0.750 CB 1.735 9 residues pruned to eliminate duplicates Z: 6 2.940 1.273 0.282 0.424 1.000 0.400 CB 0.872 Z: 8 5.199 1.559 0.678 0.368 0.857 0.571 CB 1.010 Z: 22 9.072 1.909 0.672 0.279 0.714 0.476 CB 1.114 22 residues pruned to eliminate duplicates Z: 7 6.475 1.671 0.397 0.470 0.833 0.500 CB 1.401 7 residues pruned to eliminate duplicates Z: 12 4.461 1.725 0.191 0.386 0.727 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 12 12.925 1.881 0.492 0.821 0.818 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 3.257 1.363 0.568 0.368 1.000 0.636 CB 0.529 Z: 9 3.042 1.540 0.080 0.187 0.875 0.250 N 1.076 Z: 15 7.389 1.829 0.377 0.530 0.643 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 9 6.978 1.663 0.759 0.373 0.875 0.375 CB 1.105 Z: 9 7.546 1.856 0.471 0.805 0.875 0.750 CB 0.856 9 residues pruned to eliminate duplicates Z: 6 4.632 1.415 0.495 0.451 1.000 0.600 CB 1.030 Z: 12 10.094 2.011 0.359 0.491 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 5.802 1.756 0.211 0.602 0.833 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 11 7.310 1.580 0.520 0.646 0.900 0.600 CB 0.933 8 residues pruned to eliminate duplicates Z: 8 5.774 1.755 0.528 0.550 0.714 0.429 N 1.085 8 residues pruned to eliminate duplicates Z: 14 7.506 1.739 0.697 0.409 0.769 0.615 CB 1.010 14 residues pruned to eliminate duplicates Z: 11 8.168 1.647 0.456 0.589 0.800 0.400 O 1.236 8 residues pruned to eliminate duplicates Z: 15 17.905 1.760 0.987 0.870 1.000 0.714 CB 0.999 13 residues pruned to eliminate duplicates Z: 6 4.935 1.706 0.503 0.453 0.800 0.400 N 1.129 Z: 6 4.007 1.782 0.499 0.811 1.000 0.800 CB 0.512 6 residues pruned to eliminate duplicates Z: 7 2.495 1.420 0.179 0.515 0.833 0.667 CB 0.720 Z: 18 22.839 2.006 0.498 0.817 0.941 0.706 CB 1.488 18 residues pruned to eliminate duplicates Z: 6 3.670 1.388 0.868 0.558 0.600 0.400 CB 0.997 Z: 29 19.788 1.903 0.571 0.629 0.893 0.607 CB 1.241 39 residues pruned to eliminate duplicates 6 1.782 1.675 -0.049 0.100 0.800 0.400 CB 1.042 ? Z: 7 4.138 1.641 0.140 0.417 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 2.622 1.410 0.249 0.337 1.000 0.375 CB 0.629 7 residues pruned to eliminate duplicates Z: 11 24.036 2.159 0.830 0.812 1.000 0.700 CB 1.466 11 residues pruned to eliminate duplicates Z: 6 3.128 1.453 0.597 0.292 0.800 0.400 N 0.951 Z: 11 9.304 1.489 0.588 0.757 0.900 0.500 CB 1.100 Z: 6 4.036 1.704 0.429 0.757 1.000 0.800 CB 0.590 Z: 7 2.916 1.478 0.296 0.627 0.833 0.667 CB 0.662 Z: 7 4.739 1.585 0.645 0.479 0.833 0.500 CB 0.910 6 residues pruned to eliminate duplicates Z: 12 8.612 1.629 0.351 0.540 0.909 0.455 CB 1.248 8 residues pruned to eliminate duplicates Z: 9 3.173 1.639 0.632 0.294 0.625 0.375 CB 0.846 Z: 18 15.397 1.870 0.290 0.871 1.000 0.824 CB 1.129 18 residues pruned to eliminate duplicates Z: 7 4.025 1.510 1.063 0.280 0.667 0.500 CB 1.015 Z: 17 22.447 1.960 0.404 0.888 1.000 0.938 CB 1.469 17 residues pruned to eliminate duplicates Z: 30 20.157 2.071 0.651 0.653 0.828 0.586 CB 1.147 30 residues pruned to eliminate duplicates Z: 9 6.170 1.405 0.093 0.658 1.000 0.625 CB 1.227 7 residues pruned to eliminate duplicates Z: 6 3.390 1.597 0.477 0.457 0.800 0.600 N 0.840 Z: 7 4.199 1.521 0.981 0.408 0.667 0.333 CB 0.940 Z: 19 15.071 1.890 0.447 0.538 1.000 0.722 CB 1.251 19 residues pruned to eliminate duplicates Z: 8 9.887 1.753 0.836 0.698 1.000 0.429 CB 0.969 7 residues pruned to eliminate duplicates Z: 10 11.770 1.886 0.580 0.801 0.778 0.667 CB 1.301 10 residues pruned to eliminate duplicates 10 1.277 1.345 0.861 0.569 0.778 0.444 CB 0.205 ? Z: 8 9.834 1.873 0.728 0.567 1.000 0.714 CB 1.076 Z: 14 13.031 2.009 0.355 0.727 0.846 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 3.690 1.634 0.409 0.837 1.000 0.800 CB 0.536 Z: 6 5.129 1.425 0.662 0.788 0.800 0.800 N 0.940 Z: 8 7.207 1.458 0.402 0.683 1.000 0.714 CB 1.127 Z: 10 7.296 1.968 0.376 0.807 0.889 0.889 CB 0.773 10 residues pruned to eliminate duplicates Z: 17 8.882 1.920 0.387 0.434 0.812 0.500 CB 1.099 17 residues pruned to eliminate duplicates Z: 8 7.313 1.931 0.642 0.297 0.857 0.286 CB 1.277 6 residues pruned to eliminate duplicates Z: 7 3.799 1.326 0.521 0.587 0.667 0.500 O 1.062 7 residues pruned to eliminate duplicates Z: 6 2.058 1.654 0.911 0.543 0.600 0.200 CB 0.465 Z: 7 2.703 1.404 0.900 0.241 0.500 0.500 N 1.116 Z: 9 6.880 1.689 0.182 0.682 0.875 0.625 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 2.626 1.481 0.260 0.291 0.625 0.125 CB 1.006 Z: 15 11.943 1.792 0.748 0.469 0.786 0.643 CB 1.338 13 residues pruned to eliminate duplicates Z: 9 3.840 1.478 -0.119 0.508 0.875 0.250 CB 1.182 9 residues pruned to eliminate duplicates Z: 7 3.469 1.506 0.149 0.403 0.833 0.500 CB 1.088 Z: 7 3.111 1.389 0.559 0.374 0.667 0.500 CB 1.007 6 residues pruned to eliminate duplicates Z: 9 3.000 1.329 0.088 0.327 1.000 0.375 C 0.887 Z: 6 2.145 1.156 0.210 0.540 0.800 0.400 CB 0.824 8 1.868 1.608 0.276 0.646 1.000 0.714 CB 0.300 ? Z: 12 6.804 1.683 0.437 0.527 0.727 0.636 N 1.135 12 residues pruned to eliminate duplicates Z: 13 6.343 1.453 1.123 0.384 0.750 0.417 N 0.896 Z: 9 4.816 1.766 0.444 0.316 0.875 0.250 CB 0.935 Z: 7 5.155 1.544 0.171 0.636 0.833 0.833 CB 1.230 13 residues pruned to eliminate duplicates 7 1.958 1.510 1.021 0.488 0.833 0.667 CB 0.318 ? Z: 6 3.593 1.289 0.605 0.756 0.800 0.800 N 0.773 Z: 6 2.643 1.441 0.404 0.394 0.800 0.400 O 0.817 7 1.475 1.147 0.306 0.506 0.833 0.667 N 0.480 ? Z: 10 4.295 1.441 0.313 0.362 0.778 0.222 CB 1.129 Z: 6 2.559 1.244 0.407 0.523 0.800 0.600 CB 0.799 Z: 6 3.857 1.426 0.606 0.422 1.000 0.600 C 0.817 Z: 8 2.891 1.673 0.258 0.140 0.857 0.286 CB 0.946 Using tripeptides from previous cycle as seeds Z: 7 3.745 1.588 0.393 0.688 0.833 0.667 CB 0.698 7 residues pruned to eliminate duplicates Z: 7 12.296 2.033 0.870 0.654 1.000 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 13.187 2.078 0.693 0.817 1.000 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 7 11.258 2.100 0.485 0.809 1.000 0.333 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 6.824 1.816 0.469 0.495 1.000 0.750 CB 0.909 9 residues pruned to eliminate duplicates Z: 9 6.227 1.781 0.716 0.594 0.875 0.375 CB 0.753 9 residues pruned to eliminate duplicates Z: 9 5.491 1.787 0.171 0.513 0.875 0.625 CB 1.046 9 residues pruned to eliminate duplicates Z: 10 5.237 1.718 0.242 0.427 0.778 0.444 CB 1.134 11 residues pruned to eliminate duplicates Z: 6 3.730 1.578 0.396 0.495 0.600 0.200 CB 1.268 Z: 7 2.630 1.459 0.040 0.414 0.667 0.167 N 1.162 6 residues pruned to eliminate duplicates Z: 11 7.104 1.522 0.478 0.671 1.000 0.400 CB 0.853 10 residues pruned to eliminate duplicates Z: 9 9.298 1.735 0.458 0.681 0.875 0.250 CB 1.257 9 residues pruned to eliminate duplicates Z: 18 13.434 1.931 0.476 0.451 0.882 0.529 CB 1.362 29 residues pruned to eliminate duplicates Z: 14 13.835 1.764 0.566 0.541 0.923 0.308 CB 1.446 Z: 9 13.598 1.780 0.544 0.692 1.000 0.500 N 1.467 9 residues pruned to eliminate duplicates Z: 13 10.018 1.596 0.628 0.483 0.833 0.667 O 1.359 13 residues pruned to eliminate duplicates Z: 17 8.988 1.831 0.485 0.483 0.812 0.500 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 6.882 1.595 0.563 0.719 0.833 0.833 N 1.110 7 residues pruned to eliminate duplicates Z: 9 10.568 1.882 0.889 0.576 0.875 0.875 CB 1.116 Z: 6 2.089 1.123 1.086 0.426 1.000 0.600 CA 0.431 6 residues pruned to eliminate duplicates Z: 15 6.602 1.843 0.586 0.360 0.714 0.429 CB 0.983 27 residues pruned to eliminate duplicates Z: 7 2.789 1.378 0.812 0.324 0.667 0.500 CA 0.830 7 residues pruned to eliminate duplicates Z: 22 15.398 1.978 0.553 0.626 0.952 0.667 CB 1.020 22 residues pruned to eliminate duplicates Z: 14 7.554 1.712 0.580 0.328 0.923 0.385 CB 1.014 Z: 6 4.880 1.513 0.382 0.707 0.800 0.400 O 1.081 Z: 16 15.910 1.892 0.318 0.878 1.000 0.933 CB 1.195 26 residues pruned to eliminate duplicates Z: 16 16.032 1.865 0.323 0.842 1.000 0.933 CB 1.250 16 residues pruned to eliminate duplicates Z: 20 15.092 1.846 0.583 0.687 0.895 0.632 CB 1.116 20 residues pruned to eliminate duplicates Z: 17 14.821 1.847 0.388 0.820 1.000 0.812 CB 1.094 17 residues pruned to eliminate duplicates Z: 18 11.949 1.783 0.581 0.687 0.824 0.588 CB 1.052 18 residues pruned to eliminate duplicates Z: 13 10.989 1.790 0.555 0.745 0.833 0.833 CB 1.099 13 residues pruned to eliminate duplicates Z: 9 8.331 1.934 0.370 0.738 0.750 0.625 N 1.197 9 residues pruned to eliminate duplicates Z: 14 11.457 1.804 0.518 0.809 0.846 0.538 CB 1.047 14 residues pruned to eliminate duplicates Z: 17 10.098 1.795 0.527 0.711 0.750 0.625 CB 1.013 17 residues pruned to eliminate duplicates Z: 14 11.906 1.870 0.479 0.749 0.846 0.769 CB 1.130 14 residues pruned to eliminate duplicates Z: 13 10.430 1.883 0.450 0.750 0.833 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 15 13.477 1.893 0.790 0.748 0.857 0.643 CB 0.994 15 residues pruned to eliminate duplicates Z: 17 15.190 1.921 0.373 0.790 0.938 0.812 CB 1.190 17 residues pruned to eliminate duplicates Z: 13 11.097 1.820 0.599 0.756 0.833 0.833 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 7.172 1.801 0.760 0.499 0.800 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 10 7.804 1.608 0.385 0.524 0.889 0.556 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 7.892 1.778 0.447 0.760 0.900 0.500 CB 0.855 11 residues pruned to eliminate duplicates Z: 10 10.452 1.775 0.587 0.772 0.889 0.444 CB 1.094 10 residues pruned to eliminate duplicates Z: 12 10.582 1.817 0.682 0.590 0.909 0.455 CB 1.053 11 residues pruned to eliminate duplicates Z: 8 10.988 1.825 0.583 0.777 0.857 0.571 N 1.313 8 residues pruned to eliminate duplicates Z: 11 10.588 1.904 0.562 0.658 0.900 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 14 7.089 1.751 0.720 0.498 0.769 0.308 CB 0.850 14 residues pruned to eliminate duplicates Z: 12 8.271 1.847 0.433 0.631 0.909 0.636 CB 0.916 12 residues pruned to eliminate duplicates Z: 15 8.191 1.917 0.547 0.230 0.786 0.357 CB 1.286 18 residues pruned to eliminate duplicates Z: 12 13.165 1.873 0.631 0.723 0.909 0.636 CB 1.169 12 residues pruned to eliminate duplicates Z: 16 7.490 1.870 0.275 0.436 0.800 0.467 CB 1.084 16 residues pruned to eliminate duplicates Z: 23 19.581 1.855 0.702 0.596 0.864 0.591 N 1.397 23 residues pruned to eliminate duplicates Z: 11 13.865 2.021 0.483 0.610 0.900 0.600 N 1.464 11 residues pruned to eliminate duplicates Z: 16 12.217 1.786 0.593 0.447 0.933 0.467 CB 1.254 16 residues pruned to eliminate duplicates Z: 11 9.759 2.016 0.535 0.581 0.800 0.300 CB 1.154 11 residues pruned to eliminate duplicates Z: 20 25.647 2.065 0.938 0.735 1.000 0.632 CB 1.191 20 residues pruned to eliminate duplicates Z: 23 25.822 2.027 0.624 0.803 0.909 0.591 CB 1.413 23 residues pruned to eliminate duplicates Z: 14 22.918 2.048 0.877 0.857 0.923 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 9 13.481 1.993 1.169 0.652 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 20 21.697 2.004 0.816 0.715 0.842 0.368 CB 1.337 20 residues pruned to eliminate duplicates Z: 13 24.568 2.044 0.901 0.822 1.000 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 14 17.207 2.006 1.041 0.766 0.923 0.538 CB 0.997 14 residues pruned to eliminate duplicates Z: 14 23.517 2.008 0.809 0.907 1.000 0.692 CB 1.276 14 residues pruned to eliminate duplicates Z: 16 25.347 1.987 1.030 0.841 0.933 0.733 CB 1.297 16 residues pruned to eliminate duplicates Z: 24 19.264 1.908 0.785 0.596 0.870 0.435 CB 1.238 24 residues pruned to eliminate duplicates Z: 22 31.134 2.073 0.714 0.869 1.000 0.667 CB 1.397 22 residues pruned to eliminate duplicates Z: 19 23.641 1.951 0.764 0.840 0.889 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 18 21.787 1.824 0.936 0.776 0.941 0.529 CB 1.246 18 residues pruned to eliminate duplicates Z: 22 15.800 1.935 0.724 0.640 0.857 0.429 CB 1.058 22 residues pruned to eliminate duplicates Z: 17 7.558 1.650 0.222 0.293 0.875 0.375 CB 1.351 15 residues pruned to eliminate duplicates Z: 6 4.016 1.560 0.537 0.340 0.800 0.400 CB 1.115 6 residues pruned to eliminate duplicates Z: 11 9.513 1.748 0.320 0.541 0.900 0.600 CB 1.392 13 residues pruned to eliminate duplicates Z: 15 10.085 1.703 0.344 0.697 0.786 0.357 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 9.109 1.769 0.207 0.658 0.923 0.769 CB 1.106 14 residues pruned to eliminate duplicates Z: 6 8.744 1.794 0.672 0.742 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 19 18.361 1.763 0.536 0.876 1.000 0.778 CB 1.162 28 residues pruned to eliminate duplicates Z: 13 12.989 1.793 0.390 0.776 0.917 0.667 CB 1.286 13 residues pruned to eliminate duplicates Z: 15 10.134 1.794 0.549 0.710 0.786 0.571 CB 1.025 15 residues pruned to eliminate duplicates Z: 16 9.369 1.780 0.490 0.534 0.800 0.533 CB 1.102 16 residues pruned to eliminate duplicates Z: 7 5.116 1.651 0.213 0.690 0.833 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 15 14.044 1.869 0.631 0.734 0.857 0.714 CB 1.164 15 residues pruned to eliminate duplicates Z: 15 11.618 1.873 0.564 0.754 0.714 0.643 CB 1.183 15 residues pruned to eliminate duplicates Z: 15 14.344 1.866 0.589 0.736 0.857 0.643 CB 1.221 15 residues pruned to eliminate duplicates Z: 15 16.041 1.876 0.655 0.710 0.857 0.357 CB 1.331 15 residues pruned to eliminate duplicates Z: 18 11.608 1.766 0.773 0.706 0.824 0.471 CB 0.905 18 residues pruned to eliminate duplicates Z: 15 17.198 1.880 0.812 0.746 0.857 0.286 CB 1.263 15 residues pruned to eliminate duplicates Z: 15 17.962 1.849 0.792 0.823 0.929 0.500 CB 1.180 17 residues pruned to eliminate duplicates Z: 18 15.796 1.773 0.684 0.820 0.882 0.412 CB 1.102 18 residues pruned to eliminate duplicates Z: 19 16.644 1.793 0.786 0.718 0.833 0.500 CB 1.206 15 residues pruned to eliminate duplicates Z: 21 20.325 1.767 0.760 0.757 0.950 0.500 CB 1.224 22 residues pruned to eliminate duplicates Z: 23 18.267 1.744 0.489 0.747 0.955 0.455 CB 1.259 21 residues pruned to eliminate duplicates Z: 23 15.448 1.671 0.712 0.718 0.864 0.409 CB 1.094 23 residues pruned to eliminate duplicates Z: 7 6.432 1.877 0.126 0.631 0.833 0.500 CB 1.318 7 residues pruned to eliminate duplicates Z: 9 7.616 1.713 0.228 0.848 1.000 0.750 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 5.640 1.744 0.521 0.723 0.714 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 8 7.065 1.902 0.392 0.609 0.714 0.429 N 1.273 8 residues pruned to eliminate duplicates Z: 11 9.701 1.648 0.637 0.708 0.800 0.300 N 1.177 10 residues pruned to eliminate duplicates Z: 12 9.510 1.556 0.467 0.765 1.000 0.545 CB 0.993 12 residues pruned to eliminate duplicates Z: 11 9.523 1.727 0.498 0.693 0.800 0.500 CB 1.220 11 residues pruned to eliminate duplicates Z: 10 11.535 1.781 0.402 0.768 1.000 0.222 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 10.086 1.661 0.486 0.699 0.900 0.300 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 2.631 1.739 0.055 0.552 0.800 0.600 CB 0.762 6 residues pruned to eliminate duplicates Z: 10 5.864 1.677 0.321 0.430 0.667 0.222 N 1.424 10 residues pruned to eliminate duplicates Z: 7 2.337 1.494 0.285 0.451 0.500 0.333 CB 1.045 7 residues pruned to eliminate duplicates Z: 13 6.533 1.583 0.304 0.443 0.750 0.417 N 1.291 13 residues pruned to eliminate duplicates Z: 9 10.494 1.646 0.330 0.828 1.000 0.750 N 1.275 9 residues pruned to eliminate duplicates Z: 9 7.581 1.729 0.146 0.715 0.875 0.375 CB 1.273 9 residues pruned to eliminate duplicates Z: 10 8.037 1.699 0.364 0.515 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 2.635 1.507 0.391 0.302 0.700 0.000 CB 0.708 Z: 10 6.815 1.672 0.249 0.735 0.778 0.556 CB 1.132 21 residues pruned to eliminate duplicates Z: 11 6.189 1.715 0.515 0.475 0.700 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 10 5.614 1.737 0.238 0.690 0.778 0.333 CB 0.940 10 residues pruned to eliminate duplicates Z: 7 4.025 1.573 0.637 0.359 0.833 0.500 CB 0.891 Z: 14 26.908 2.143 0.716 0.693 1.000 0.615 CB 1.701 14 residues pruned to eliminate duplicates Z: 14 26.907 2.333 0.578 0.675 1.000 0.462 CB 1.725 14 residues pruned to eliminate duplicates Z: 12 20.118 2.057 0.567 0.750 1.000 0.727 CB 1.506 12 residues pruned to eliminate duplicates Z: 15 25.122 2.281 0.584 0.674 0.929 0.429 CB 1.705 21 residues pruned to eliminate duplicates Z: 15 23.301 2.293 0.588 0.666 1.000 0.643 CB 1.467 15 residues pruned to eliminate duplicates Z: 16 21.723 2.190 0.629 0.615 0.867 0.733 CB 1.627 16 residues pruned to eliminate duplicates Z: 15 25.433 2.314 0.711 0.639 0.929 0.429 CB 1.623 15 residues pruned to eliminate duplicates Z: 13 26.980 2.428 0.563 0.787 0.917 0.583 CB 1.740 14 residues pruned to eliminate duplicates Z: 12 22.688 2.198 0.896 0.757 0.909 0.636 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 15.797 2.051 0.714 0.635 0.818 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 7 4.603 1.773 0.277 0.406 0.667 0.000 C 1.374 Z: 10 7.932 1.697 0.183 0.606 0.889 0.111 N 1.341 8 residues pruned to eliminate duplicates Z: 11 13.426 1.748 0.406 0.827 1.000 0.600 CB 1.302 16 residues pruned to eliminate duplicates Z: 7 11.249 1.903 0.351 0.796 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 6 5.917 1.926 0.038 0.623 1.000 0.600 N 1.179 6 residues pruned to eliminate duplicates Z: 14 9.696 1.670 0.488 0.685 0.769 0.462 N 1.187 14 residues pruned to eliminate duplicates Z: 7 16.783 2.014 0.831 0.746 1.000 0.833 N 1.491 7 residues pruned to eliminate duplicates Z: 8 7.374 1.831 0.348 0.747 1.000 0.714 N 0.906 8 residues pruned to eliminate duplicates Z: 6 4.182 1.454 0.377 0.578 0.800 0.400 N 1.083 6 residues pruned to eliminate duplicates Z: 10 13.138 1.901 0.622 0.819 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 10 12.469 1.910 0.771 0.825 0.778 0.667 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 14.364 1.815 0.792 0.817 1.000 0.500 CB 1.060 11 residues pruned to eliminate duplicates Z: 6 4.193 1.722 0.216 0.751 1.000 0.600 CB 0.716 Z: 6 4.039 1.728 0.188 0.665 1.000 0.400 CB 0.755 6 residues pruned to eliminate duplicates Z: 14 24.134 1.982 0.728 0.800 0.923 0.538 N 1.629 14 residues pruned to eliminate duplicates Z: 34 25.456 1.904 0.652 0.612 0.909 0.727 CB 1.394 34 residues pruned to eliminate duplicates Z: 15 21.371 1.927 0.822 0.654 0.929 0.357 CB 1.518 15 residues pruned to eliminate duplicates Z: 9 3.482 1.642 0.133 0.376 0.750 0.250 CB 1.007 9 residues pruned to eliminate duplicates Z: 37 24.214 1.864 0.522 0.568 0.944 0.667 CB 1.410 37 residues pruned to eliminate duplicates Z: 30 31.392 2.019 0.770 0.651 0.931 0.793 CB 1.523 28 residues pruned to eliminate duplicates Z: 14 20.376 1.952 0.526 0.768 0.923 0.538 CB 1.621 14 residues pruned to eliminate duplicates Z: 14 18.137 1.969 0.660 0.750 0.769 0.538 CB 1.600 14 residues pruned to eliminate duplicates Z: 15 20.450 1.871 0.722 0.690 0.929 0.500 CB 1.535 15 residues pruned to eliminate duplicates Z: 16 7.844 1.681 0.312 0.381 0.800 0.333 CA 1.302 16 residues pruned to eliminate duplicates Z: 25 15.193 1.995 0.466 0.480 0.792 0.542 CB 1.367 25 residues pruned to eliminate duplicates Z: 14 10.762 1.979 0.892 0.374 0.769 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 28 20.071 2.034 0.602 0.561 0.852 0.667 CB 1.312 28 residues pruned to eliminate duplicates Z: 14 14.344 2.073 0.717 0.363 0.846 0.615 CB 1.531 14 residues pruned to eliminate duplicates Z: 22 19.015 1.991 0.713 0.574 0.857 0.667 CB 1.322 22 residues pruned to eliminate duplicates Z: 20 18.208 1.906 0.747 0.565 0.895 0.684 CB 1.316 20 residues pruned to eliminate duplicates Z: 6 9.499 1.816 0.478 0.592 1.000 0.800 O 1.449 6 residues pruned to eliminate duplicates Z: 22 16.466 1.880 0.680 0.474 0.857 0.619 CB 1.363 22 residues pruned to eliminate duplicates Z: 16 17.392 1.959 0.769 0.524 0.933 0.867 CB 1.357 16 residues pruned to eliminate duplicates Z: 15 17.980 1.980 0.656 0.593 1.000 0.786 CB 1.340 15 residues pruned to eliminate duplicates Z: 15 19.752 1.982 0.825 0.578 0.929 0.786 CB 1.458 15 residues pruned to eliminate duplicates Z: 15 19.516 1.991 0.657 0.560 1.000 0.714 CB 1.491 15 residues pruned to eliminate duplicates Z: 19 16.388 1.943 0.823 0.523 0.889 0.611 CB 1.200 19 residues pruned to eliminate duplicates Z: 21 16.936 1.869 0.486 0.599 0.950 0.750 CB 1.306 21 residues pruned to eliminate duplicates Z: 20 11.217 1.903 0.349 0.533 0.947 0.789 CB 1.024 20 residues pruned to eliminate duplicates Z: 29 20.646 1.990 0.632 0.500 0.893 0.571 CB 1.346 29 residues pruned to eliminate duplicates Z: 29 19.247 2.003 0.473 0.563 0.857 0.571 CB 1.353 29 residues pruned to eliminate duplicates Z: 20 15.421 1.874 0.566 0.557 0.947 0.737 CB 1.204 20 residues pruned to eliminate duplicates Z: 19 19.262 1.904 0.849 0.566 0.944 0.833 CB 1.281 19 residues pruned to eliminate duplicates Z: 20 7.236 1.915 0.235 0.315 0.789 0.368 CB 1.092 20 residues pruned to eliminate duplicates Z: 20 12.515 2.024 0.409 0.483 0.895 0.526 CB 1.145 20 residues pruned to eliminate duplicates Z: 9 5.477 1.962 0.242 0.485 0.875 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 10 7.220 1.859 0.481 0.329 0.889 0.444 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 6.990 1.652 0.639 0.690 0.750 0.375 CB 1.023 9 residues pruned to eliminate duplicates Z: 22 12.748 1.982 0.340 0.477 0.905 0.524 CB 1.185 22 residues pruned to eliminate duplicates Z: 21 12.549 2.009 0.383 0.502 0.900 0.550 CB 1.120 21 residues pruned to eliminate duplicates Z: 21 12.433 2.031 0.370 0.489 0.800 0.500 CB 1.262 21 residues pruned to eliminate duplicates Z: 12 8.892 2.009 0.360 0.440 0.818 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 21 14.874 2.040 0.364 0.530 0.950 0.550 CB 1.221 22 residues pruned to eliminate duplicates Z: 6 5.960 1.698 0.475 0.394 1.000 0.200 CB 1.190 6 residues pruned to eliminate duplicates Z: 28 14.786 1.957 0.568 0.421 0.852 0.370 CB 1.182 23 residues pruned to eliminate duplicates Z: 7 4.687 1.859 0.291 0.435 0.667 0.333 N 1.279 7 residues pruned to eliminate duplicates Z: 16 8.734 1.775 0.303 0.569 0.800 0.533 CB 1.140 16 residues pruned to eliminate duplicates Z: 11 7.804 1.729 0.319 0.404 0.800 0.500 CB 1.495 18 residues pruned to eliminate duplicates Z: 21 16.245 2.064 0.342 0.795 0.900 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 36 16.797 1.958 0.386 0.503 0.857 0.429 CB 1.217 36 residues pruned to eliminate duplicates Z: 13 11.234 1.908 0.308 0.829 0.917 0.833 CB 1.067 13 residues pruned to eliminate duplicates Z: 9 6.303 1.983 0.135 0.600 0.875 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 34 13.031 1.919 0.457 0.504 0.727 0.545 CB 1.112 34 residues pruned to eliminate duplicates Z: 27 21.677 2.189 0.488 0.676 1.000 0.654 CB 1.110 27 residues pruned to eliminate duplicates Z: 27 18.925 2.175 0.338 0.641 0.962 0.654 CB 1.162 27 residues pruned to eliminate duplicates Z: 31 20.549 2.090 0.382 0.669 0.933 0.633 CB 1.190 31 residues pruned to eliminate duplicates Z: 17 15.458 1.808 0.657 0.708 0.875 0.500 CB 1.220 17 residues pruned to eliminate duplicates Z: 28 23.914 2.119 0.674 0.596 0.926 0.556 CB 1.278 28 residues pruned to eliminate duplicates Z: 30 20.087 2.141 0.473 0.633 0.931 0.724 CB 1.122 30 residues pruned to eliminate duplicates Z: 52 24.022 2.032 0.473 0.563 0.882 0.510 CB 1.198 52 residues pruned to eliminate duplicates Z: 28 24.102 2.159 0.512 0.688 1.000 0.630 CB 1.196 28 residues pruned to eliminate duplicates Z: 30 21.002 2.071 0.581 0.630 0.897 0.586 CB 1.176 30 residues pruned to eliminate duplicates Z: 25 27.434 2.161 0.885 0.663 0.917 0.625 CB 1.289 25 residues pruned to eliminate duplicates Z: 32 20.878 2.102 0.600 0.632 0.839 0.548 CB 1.174 32 residues pruned to eliminate duplicates Z: 27 21.875 2.150 0.657 0.640 0.885 0.577 CB 1.193 27 residues pruned to eliminate duplicates Z: 30 21.765 2.058 0.578 0.670 0.897 0.552 CB 1.186 30 residues pruned to eliminate duplicates Z: 30 17.458 2.146 0.543 0.335 0.828 0.448 CB 1.416 30 residues pruned to eliminate duplicates Z: 26 22.140 2.179 0.585 0.639 0.880 0.600 CB 1.280 26 residues pruned to eliminate duplicates Z: 25 25.615 2.181 0.755 0.673 0.958 0.625 CB 1.215 25 residues pruned to eliminate duplicates Z: 29 19.537 2.109 0.576 0.588 0.929 0.571 CB 1.100 29 residues pruned to eliminate duplicates Z: 30 22.268 2.066 0.688 0.549 0.931 0.517 CB 1.215 30 residues pruned to eliminate duplicates Z: 26 22.715 2.214 0.559 0.679 0.920 0.760 CB 1.213 26 residues pruned to eliminate duplicates Z: 29 23.884 2.108 0.464 0.717 0.929 0.714 CB 1.294 29 residues pruned to eliminate duplicates Z: 29 18.878 2.094 0.480 0.686 0.857 0.643 CB 1.132 29 residues pruned to eliminate duplicates Z: 50 25.177 2.125 0.509 0.553 0.878 0.531 CB 1.214 50 residues pruned to eliminate duplicates Z: 8 7.491 2.335 0.395 0.260 0.714 0.571 CB 1.600 8 residues pruned to eliminate duplicates Z: 12 6.616 2.166 0.268 0.354 0.636 0.455 CB 1.337 12 residues pruned to eliminate duplicates Z: 19 18.132 2.251 0.609 0.489 0.778 0.556 CB 1.534 19 residues pruned to eliminate duplicates Z: 14 9.717 2.163 0.215 0.349 0.923 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 24 20.025 2.231 0.602 0.477 0.826 0.652 CB 1.448 24 residues pruned to eliminate duplicates Z: 23 10.364 2.055 0.350 0.342 0.727 0.455 CB 1.301 23 residues pruned to eliminate duplicates Z: 17 8.186 2.063 0.418 0.189 0.688 0.500 CB 1.476 17 residues pruned to eliminate duplicates Z: 26 20.922 2.133 0.851 0.447 0.760 0.640 CB 1.471 26 residues pruned to eliminate duplicates Z: 18 23.319 2.247 0.922 0.472 0.882 0.529 CB 1.527 18 residues pruned to eliminate duplicates Z: 24 13.090 2.075 0.564 0.381 0.739 0.435 CB 1.291 24 residues pruned to eliminate duplicates Z: 19 12.791 2.064 0.593 0.491 0.833 0.444 CB 1.110 19 residues pruned to eliminate duplicates Z: 20 14.931 2.191 0.650 0.466 0.842 0.579 CB 1.165 20 residues pruned to eliminate duplicates Z: 26 13.958 2.133 0.529 0.419 0.840 0.640 CB 1.109 26 residues pruned to eliminate duplicates Z: 27 14.505 2.093 0.597 0.435 0.808 0.692 CB 1.127 27 residues pruned to eliminate duplicates Z: 24 17.036 2.127 0.686 0.492 0.826 0.565 CB 1.208 24 residues pruned to eliminate duplicates Z: 12 11.513 2.133 0.952 0.412 0.727 0.545 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 22.289 2.170 1.222 0.801 0.900 0.900 CB 1.248 12 residues pruned to eliminate duplicates Z: 12 21.180 2.094 0.724 0.798 1.000 0.818 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 20.276 2.163 0.823 0.763 0.909 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 11 9.138 2.025 1.052 0.466 0.600 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 3.794 1.626 0.331 0.455 0.800 0.200 CB 1.026 2 residues pruned to eliminate duplicates Z: 11 9.621 1.821 0.660 0.449 0.800 0.600 CB 1.327 11 residues pruned to eliminate duplicates Z: 11 8.504 1.837 0.774 0.361 0.800 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 15 9.750 1.815 0.828 0.386 0.786 0.571 CB 1.128 15 residues pruned to eliminate duplicates Z: 24 13.219 1.828 0.585 0.403 0.826 0.435 CB 1.275 22 residues pruned to eliminate duplicates Z: 6 2.435 1.526 0.576 0.157 0.600 0.400 O 1.149 6 residues pruned to eliminate duplicates Z: 16 8.197 1.782 0.532 0.302 0.800 0.600 CB 1.208 16 residues pruned to eliminate duplicates Z: 13 7.821 1.734 0.619 0.500 0.750 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 13 8.554 1.788 0.844 0.305 0.833 0.583 CB 1.116 13 residues pruned to eliminate duplicates Z: 18 8.849 1.766 0.723 0.317 0.824 0.471 CB 1.049 18 residues pruned to eliminate duplicates Z: 16 6.620 1.649 0.585 0.191 0.800 0.267 CB 1.182 16 residues pruned to eliminate duplicates Z: 13 12.133 1.834 0.962 0.461 0.833 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 7 7.211 1.787 0.234 0.523 1.000 0.667 CB 1.305 Z: 7 4.411 1.540 0.471 0.459 0.833 0.333 CB 0.995 7 residues pruned to eliminate duplicates Z: 9 5.712 1.740 0.324 0.295 0.875 0.500 N 1.260 9 residues pruned to eliminate duplicates Z: 13 7.192 1.601 0.476 0.325 0.917 0.500 N 1.161 7 residues pruned to eliminate duplicates Z: 7 3.521 1.654 0.077 0.868 1.000 0.833 CB 0.590 7 residues pruned to eliminate duplicates Z: 11 8.142 1.675 0.497 0.534 0.800 0.500 CB 1.240 11 residues pruned to eliminate duplicates Z: 11 7.810 1.712 0.406 0.701 0.900 0.500 CB 0.949 11 residues pruned to eliminate duplicates Z: 13 11.866 1.720 0.690 0.825 1.000 0.833 CB 0.890 13 residues pruned to eliminate duplicates Z: 9 8.083 1.682 0.654 0.579 0.875 0.500 N 1.088 9 residues pruned to eliminate duplicates Z: 13 8.724 1.742 0.339 0.661 0.917 0.750 CB 1.014 13 residues pruned to eliminate duplicates Z: 10 5.115 1.673 0.617 0.657 0.889 0.556 CB 0.613 10 residues pruned to eliminate duplicates Z: 8 6.478 1.713 0.598 0.608 0.857 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 12 6.770 1.672 0.351 0.628 0.909 0.727 CB 0.881 12 residues pruned to eliminate duplicates 6 1.594 1.682 0.377 0.544 0.600 0.200 CB 0.491 ? Z: 8 5.453 1.958 0.465 0.324 0.714 0.571 N 1.221 Z: 27 13.472 1.764 0.442 0.428 0.808 0.462 CB 1.386 35 residues pruned to eliminate duplicates Z: 28 13.518 1.773 0.596 0.492 0.889 0.444 CB 1.042 28 residues pruned to eliminate duplicates Z: 27 21.568 1.932 0.461 0.638 0.923 0.692 CB 1.426 27 residues pruned to eliminate duplicates Z: 21 14.044 1.894 0.537 0.519 0.900 0.700 CB 1.176 21 residues pruned to eliminate duplicates Z: 19 25.004 2.003 0.521 0.764 0.944 0.722 CB 1.620 19 residues pruned to eliminate duplicates Z: 29 21.415 1.976 0.423 0.623 0.893 0.679 CB 1.435 29 residues pruned to eliminate duplicates Z: 24 17.419 1.968 0.326 0.650 0.913 0.696 CB 1.326 24 residues pruned to eliminate duplicates Z: 18 12.537 1.889 0.699 0.494 0.941 0.412 CB 1.012 18 residues pruned to eliminate duplicates Z: 25 19.782 2.004 0.360 0.638 0.958 0.583 CB 1.358 25 residues pruned to eliminate duplicates Z: 18 27.007 2.060 0.503 0.836 0.941 0.706 CB 1.682 18 residues pruned to eliminate duplicates Z: 29 18.098 1.925 0.358 0.619 0.857 0.643 CB 1.363 29 residues pruned to eliminate duplicates Z: 23 27.637 2.029 0.511 0.721 1.000 0.727 CB 1.574 23 residues pruned to eliminate duplicates Z: 29 19.806 1.968 0.450 0.601 0.857 0.643 N 1.389 29 residues pruned to eliminate duplicates Z: 25 22.051 1.978 0.414 0.684 0.958 0.625 CB 1.418 25 residues pruned to eliminate duplicates Z: 20 25.647 1.943 0.576 0.756 1.000 0.737 CB 1.529 20 residues pruned to eliminate duplicates Z: 26 23.333 1.982 0.624 0.641 0.920 0.640 CB 1.380 26 residues pruned to eliminate duplicates Z: 26 16.314 1.911 0.602 0.479 0.760 0.400 CB 1.433 26 residues pruned to eliminate duplicates Z: 32 21.451 1.858 0.665 0.598 0.871 0.548 CB 1.303 32 residues pruned to eliminate duplicates Z: 27 22.090 1.939 0.593 0.582 0.923 0.577 CB 1.404 27 residues pruned to eliminate duplicates Z: 23 26.732 2.010 0.665 0.707 0.955 0.773 CB 1.479 23 residues pruned to eliminate duplicates Z: 29 22.524 1.934 0.512 0.639 0.929 0.714 CB 1.376 29 residues pruned to eliminate duplicates Z: 13 5.315 1.567 0.387 0.411 0.667 0.167 N 1.163 13 residues pruned to eliminate duplicates Z: 14 8.549 1.589 0.513 0.557 0.923 0.308 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 9.278 1.666 0.345 0.805 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 13 8.549 1.519 0.338 0.611 1.000 0.500 CB 1.093 13 residues pruned to eliminate duplicates Z: 10 9.031 1.635 0.289 0.768 0.889 0.556 CB 1.267 13 residues pruned to eliminate duplicates Z: 9 8.593 1.750 0.548 0.799 0.750 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 12 7.581 1.615 0.222 0.520 0.909 0.364 N 1.250 12 residues pruned to eliminate duplicates Z: 11 12.217 1.616 0.602 0.797 1.000 0.500 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 8.067 1.818 0.667 0.704 0.750 0.125 CB 1.042 9 residues pruned to eliminate duplicates Z: 10 4.564 1.574 0.446 0.524 0.778 0.222 CB 0.839 6 residues pruned to eliminate duplicates Z: 10 6.675 1.707 0.776 0.605 0.667 0.222 CB 0.997 10 residues pruned to eliminate duplicates Z: 17 10.891 2.001 0.257 0.348 0.938 0.750 CB 1.361 17 residues pruned to eliminate duplicates Z: 7 4.487 1.822 0.304 0.490 0.667 0.333 N 1.168 Z: 6 3.547 1.630 0.503 0.238 0.800 0.200 N 1.097 7 residues pruned to eliminate duplicates Z: 7 2.379 1.591 0.141 0.276 0.500 0.333 O 1.380 13 residues pruned to eliminate duplicates Z: 18 12.488 1.986 0.406 0.375 0.941 0.353 CB 1.316 18 residues pruned to eliminate duplicates Z: 21 10.654 1.871 0.383 0.350 0.850 0.500 CB 1.274 21 residues pruned to eliminate duplicates Z: 18 10.375 2.034 0.448 0.322 0.765 0.529 CB 1.358 18 residues pruned to eliminate duplicates Z: 10 10.325 2.162 0.340 0.446 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 17 12.495 2.007 0.369 0.401 0.875 0.625 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 10.802 1.997 0.456 0.327 0.824 0.529 CB 1.323 18 residues pruned to eliminate duplicates Z: 18 11.952 1.998 0.343 0.384 0.941 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 18 12.019 2.033 0.452 0.333 0.824 0.471 CB 1.440 18 residues pruned to eliminate duplicates Z: 21 9.316 1.863 0.342 0.294 0.850 0.500 CB 1.234 21 residues pruned to eliminate duplicates Z: 20 10.860 1.895 0.579 0.267 0.789 0.421 CB 1.375 19 residues pruned to eliminate duplicates Z: 7 7.314 1.823 0.318 0.413 1.000 0.333 N 1.361 7 residues pruned to eliminate duplicates Z: 11 11.256 1.962 0.439 0.444 1.000 0.600 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 5.515 1.563 0.225 0.666 1.000 0.400 N 1.105 6 residues pruned to eliminate duplicates Z: 14 7.842 1.828 0.583 0.292 0.846 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 12 8.980 1.928 0.373 0.446 0.818 0.818 CB 1.321 12 residues pruned to eliminate duplicates Z: 6 3.914 1.694 0.226 0.292 1.000 0.400 N 1.064 441 residues left after pruning, divided into chains as follows: A: 12 B: 8 C: 7 D: 10 E: 10 F: 11 G: 6 H: 24 I: 8 J: 17 K: 11 L: 12 M: 24 N: 12 O: 23 P: 11 Q: 11 R: 14 S: 14 T: 6 U: 31 V: 71 W: 16 X: 13 Y: 13 Z: 15 Z: 19 Z: 12 CC for partial structure against native data = 22.53 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.715, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3228 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 702 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 24.387 2.320 0.665 0.694 0.923 0.538 CB 1.589 B: 18 22.851 1.935 0.581 0.860 0.941 0.765 CB 1.415 C: 10 19.498 2.049 0.763 0.793 1.000 0.778 CB 1.392 13 residues pruned to eliminate duplicates D: 10 18.501 2.158 0.808 0.811 1.000 0.667 CB 1.205 E: 11 21.501 2.022 0.811 0.805 1.000 0.900 CB 1.423 10 residues pruned to eliminate duplicates F: 8 5.938 1.795 0.761 0.338 0.714 0.714 O 1.186 8 residues pruned to eliminate duplicates G: 20 24.844 2.003 0.623 0.873 0.947 0.632 CB 1.348 H: 10 24.918 2.144 0.775 0.826 1.000 0.667 CB 1.647 9 residues pruned to eliminate duplicates I: 27 20.502 2.132 0.555 0.634 0.846 0.692 CB 1.265 J: 18 20.543 2.075 0.441 0.895 1.000 0.824 CB 1.194 18 residues pruned to eliminate duplicates K: 10 7.344 2.211 0.449 0.336 0.778 0.444 CB 1.176 L: 7 5.066 2.001 0.749 0.360 0.833 0.500 CB 0.825 M: 9 9.397 1.782 0.760 0.707 1.000 0.750 CB 0.878 N: 6 14.193 2.103 0.985 0.541 0.800 0.600 CB 1.827 O: 7 8.389 2.147 0.228 0.506 0.833 0.333 CB 1.549 P: 12 6.930 2.018 0.226 0.438 0.818 0.545 CB 1.101 Q: 6 4.794 1.749 -0.069 0.750 1.000 0.600 CB 1.053 R: 14 19.106 1.965 0.546 0.838 0.923 0.615 N 1.412 S: 6 8.936 1.907 0.527 0.736 1.000 0.800 CB 1.110 T: 9 11.518 1.756 0.679 0.765 0.750 0.625 O 1.455 9 residues pruned to eliminate duplicates U: 10 17.420 2.161 0.707 0.855 0.889 0.556 CB 1.307 9 residues pruned to eliminate duplicates V: 7 9.304 1.875 0.470 0.743 1.000 0.833 CB 1.109 6 residues pruned to eliminate duplicates W: 13 19.370 2.027 0.622 0.758 1.000 0.750 CB 1.352 12 residues pruned to eliminate duplicates X: 20 15.391 1.917 0.452 0.567 0.895 0.684 CB 1.329 Y: 14 19.763 1.907 0.415 0.861 1.000 0.769 N 1.492 14 residues pruned to eliminate duplicates Z: 19 22.376 1.855 0.594 0.834 0.944 0.778 CB 1.415 18 residues pruned to eliminate duplicates Z: 9 3.840 1.786 0.167 0.318 0.625 0.250 CB 1.274 Z: 6 9.874 2.142 0.280 0.858 1.000 1.000 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 7.241 1.856 0.457 0.693 0.833 0.667 CB 1.100 Z: 20 11.145 1.685 0.321 0.845 0.947 0.632 CB 0.902 Z: 12 12.593 1.838 0.362 0.839 0.909 0.727 CB 1.246 Z: 13 9.419 1.761 0.242 0.829 0.917 0.750 CB 1.021 15 residues pruned to eliminate duplicates Z: 9 2.182 1.828 0.035 0.835 1.000 0.875 CB 0.305 Z: 15 14.397 1.683 0.887 0.906 0.857 0.643 CB 1.005 18 residues pruned to eliminate duplicates Z: 13 27.250 2.035 0.874 0.871 1.000 0.583 N 1.505 14 residues pruned to eliminate duplicates Z: 7 4.108 1.846 0.488 0.807 0.667 0.667 CB 0.701 6 residues pruned to eliminate duplicates Z: 11 20.976 2.073 0.679 0.803 1.000 0.700 CB 1.462 11 residues pruned to eliminate duplicates Z: 12 13.180 2.044 0.498 0.609 0.818 0.273 N 1.430 12 residues pruned to eliminate duplicates Z: 14 25.806 1.934 0.860 0.860 1.000 0.846 N 1.463 14 residues pruned to eliminate duplicates Z: 7 4.447 1.608 0.267 0.433 1.000 0.500 CB 0.956 Z: 23 15.119 2.097 0.529 0.535 0.864 0.500 CB 1.125 22 residues pruned to eliminate duplicates Z: 15 26.043 1.986 0.822 0.898 1.000 0.857 CB 1.376 21 residues pruned to eliminate duplicates Z: 7 4.861 1.668 0.667 0.584 0.833 0.500 CB 0.790 Z: 15 15.181 1.876 0.227 0.913 1.000 0.929 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 12.112 1.934 0.695 0.407 0.750 0.333 CB 1.568 13 residues pruned to eliminate duplicates Z: 16 26.411 1.936 1.105 0.861 0.933 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 7 12.288 1.714 0.767 0.690 1.000 0.667 O 1.392 6 residues pruned to eliminate duplicates Z: 8 10.816 2.146 0.235 0.569 1.000 0.571 CB 1.442 9 residues pruned to eliminate duplicates Z: 8 4.719 1.561 0.325 0.362 0.857 0.429 CB 1.168 Z: 7 9.936 1.945 0.497 0.773 0.833 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 9 13.063 2.005 0.957 0.709 0.750 0.625 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 9.823 1.525 0.406 0.882 1.000 0.889 CB 1.105 Z: 17 17.690 1.983 0.275 0.826 1.000 0.875 CB 1.318 19 residues pruned to eliminate duplicates Z: 11 13.890 1.863 0.635 0.537 1.000 0.900 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 8.469 1.894 0.291 0.799 0.857 0.857 N 1.176 8 residues pruned to eliminate duplicates Z: 15 7.744 1.909 0.571 0.225 0.643 0.500 CB 1.480 15 residues pruned to eliminate duplicates Z: 20 17.683 1.695 0.611 0.819 0.895 0.579 N 1.258 20 residues pruned to eliminate duplicates Z: 7 19.676 2.232 0.613 0.871 1.000 0.833 CB 1.628 7 residues pruned to eliminate duplicates Z: 19 12.005 1.943 0.471 0.362 0.833 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 8 9.450 1.971 0.227 0.566 1.000 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 14 14.364 1.859 0.558 0.815 1.000 0.538 CB 1.046 14 residues pruned to eliminate duplicates Z: 17 18.319 1.947 1.025 0.875 0.875 0.438 CB 0.966 17 residues pruned to eliminate duplicates Z: 6 4.303 1.522 0.380 0.683 1.000 0.600 CB 0.775 Z: 6 4.958 1.665 0.030 0.808 1.000 0.800 O 0.988 Z: 8 7.812 1.780 0.480 0.848 1.000 0.714 CB 0.831 8 residues pruned to eliminate duplicates Z: 18 21.747 1.977 0.640 0.842 0.941 0.765 CB 1.288 18 residues pruned to eliminate duplicates Z: 19 13.266 1.722 0.635 0.773 0.833 0.500 CB 1.047 15 residues pruned to eliminate duplicates Z: 15 14.538 1.870 0.341 0.908 1.000 0.929 CB 1.101 15 residues pruned to eliminate duplicates Z: 14 23.531 2.205 0.686 0.725 0.923 0.615 CB 1.553 14 residues pruned to eliminate duplicates Z: 19 17.525 1.672 0.821 0.848 0.944 0.722 CB 1.065 16 residues pruned to eliminate duplicates Z: 14 19.242 1.859 0.432 0.832 1.000 0.846 N 1.504 14 residues pruned to eliminate duplicates Z: 7 7.425 1.778 0.583 0.433 1.000 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 24 11.608 1.816 0.633 0.372 0.826 0.478 CB 1.132 8 residues pruned to eliminate duplicates Z: 6 9.376 1.445 1.027 0.856 1.000 0.800 CB 1.056 Z: 19 18.355 1.928 0.649 0.830 0.944 0.722 CB 1.083 19 residues pruned to eliminate duplicates Z: 15 14.229 1.846 0.586 0.792 0.857 0.429 CB 1.173 15 residues pruned to eliminate duplicates Z: 13 22.054 1.967 0.473 0.872 1.000 0.833 N 1.603 13 residues pruned to eliminate duplicates Z: 10 5.824 1.708 0.583 0.370 0.778 0.556 N 1.062 Z: 6 5.304 1.861 0.047 0.638 0.800 0.600 CB 1.338 Z: 28 18.348 2.010 0.544 0.492 0.815 0.630 CB 1.408 30 residues pruned to eliminate duplicates Z: 8 5.602 1.679 0.322 0.512 1.000 0.571 CB 0.943 Z: 21 10.104 1.896 0.461 0.301 0.900 0.450 CB 1.131 19 residues pruned to eliminate duplicates Z: 29 17.893 2.088 0.455 0.551 0.857 0.464 CB 1.235 27 residues pruned to eliminate duplicates Z: 8 2.663 1.714 0.478 0.195 0.714 0.286 CB 0.800 Z: 7 3.156 1.602 0.599 0.300 0.833 0.333 CB 0.754 Z: 13 10.271 1.986 0.421 0.299 0.917 0.417 CB 1.435 20 residues pruned to eliminate duplicates Z: 6 3.259 1.631 0.224 0.489 0.800 0.600 N 0.922 Z: 26 24.637 2.058 0.584 0.748 0.960 0.680 CB 1.261 28 residues pruned to eliminate duplicates Z: 22 22.813 1.817 0.744 0.887 0.952 0.714 CB 1.189 19 residues pruned to eliminate duplicates Z: 12 8.017 1.855 0.301 0.441 0.727 0.455 CB 1.464 Z: 11 4.590 1.740 0.394 0.312 0.700 0.500 CB 1.054 6 residues pruned to eliminate duplicates Z: 16 12.642 1.936 0.410 0.751 0.933 0.667 CB 1.025 40 residues pruned to eliminate duplicates Z: 9 2.576 1.716 0.452 0.296 0.625 0.375 CB 0.735 9 residues pruned to eliminate duplicates Z: 6 4.398 1.877 0.258 0.624 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 9 3.857 1.568 0.400 0.646 0.750 0.625 CB 0.723 9 residues pruned to eliminate duplicates Z: 7 2.125 1.488 0.019 0.853 1.000 0.833 CB 0.423 Z: 17 11.903 1.973 0.295 0.408 0.875 0.625 CB 1.466 17 residues pruned to eliminate duplicates Z: 19 14.176 1.973 0.329 0.417 0.944 0.500 CB 1.472 20 residues pruned to eliminate duplicates Z: 13 10.081 1.659 0.492 0.796 0.917 0.500 CB 0.989 Z: 20 13.469 1.990 0.428 0.450 0.842 0.421 CB 1.359 19 residues pruned to eliminate duplicates Z: 50 20.157 1.934 0.521 0.454 0.857 0.469 CB 1.197 43 residues pruned to eliminate duplicates Z: 12 7.499 1.856 0.252 0.356 0.909 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 18 19.882 1.907 0.832 0.800 0.882 0.647 CB 1.203 18 residues pruned to eliminate duplicates Z: 11 3.703 1.803 0.118 0.335 0.600 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 14 12.013 1.888 0.279 0.447 0.923 0.692 CB 1.579 14 residues pruned to eliminate duplicates Z: 15 12.983 1.812 0.304 0.847 1.000 0.857 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 3.488 1.797 -0.101 0.726 1.000 0.600 CB 0.787 Z: 6 4.663 1.616 0.501 0.288 0.800 0.400 O 1.364 7 residues pruned to eliminate duplicates Z: 16 15.177 1.798 0.261 0.854 1.000 0.800 CB 1.276 16 residues pruned to eliminate duplicates Z: 14 11.692 1.536 0.610 0.858 0.846 0.538 CB 1.141 8 residues pruned to eliminate duplicates Z: 20 9.266 1.992 0.193 0.390 0.895 0.421 CB 1.124 20 residues pruned to eliminate duplicates Z: 17 11.370 1.975 0.252 0.487 0.938 0.438 CB 1.242 17 residues pruned to eliminate duplicates Z: 15 14.771 1.812 0.515 0.882 0.929 0.786 CB 1.121 16 residues pruned to eliminate duplicates Z: 17 16.923 1.801 0.648 0.836 0.938 0.500 CB 1.138 17 residues pruned to eliminate duplicates Z: 8 13.271 2.109 0.178 0.804 1.000 0.714 CB 1.549 7 residues pruned to eliminate duplicates Z: 6 9.177 2.166 0.233 0.391 1.000 0.600 CB 1.724 Z: 7 5.537 1.784 0.649 0.355 0.667 0.333 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 5.183 1.693 0.505 0.294 0.750 0.375 CB 1.208 Z: 10 8.311 1.921 0.519 0.357 0.778 0.556 CB 1.425 8 residues pruned to eliminate duplicates Z: 11 9.947 1.871 0.864 0.781 0.900 0.700 CB 0.782 11 residues pruned to eliminate duplicates Z: 22 10.458 1.831 0.347 0.472 0.857 0.571 CB 1.110 22 residues pruned to eliminate duplicates Z: 7 6.745 1.715 0.615 0.643 1.000 1.000 CB 0.870 Z: 12 19.052 1.979 0.531 0.855 1.000 0.636 N 1.400 12 residues pruned to eliminate duplicates Z: 11 8.710 1.658 0.287 0.763 0.900 0.500 CB 1.136 Z: 11 17.023 2.128 0.365 0.765 1.000 0.700 CB 1.465 11 residues pruned to eliminate duplicates Z: 6 2.407 1.452 0.616 0.449 1.000 0.600 O 0.484 4 residues pruned to eliminate duplicates Z: 6 2.828 1.699 -0.198 0.392 1.000 0.200 CB 1.042 Z: 10 6.407 1.745 0.114 0.500 0.889 0.667 CB 1.236 Z: 16 14.531 1.813 0.564 0.824 1.000 0.733 CB 0.999 16 residues pruned to eliminate duplicates Z: 7 7.593 1.776 0.604 0.771 1.000 0.833 CB 0.856 6 residues pruned to eliminate duplicates Z: 12 3.764 1.494 0.510 0.284 0.818 0.455 CB 0.784 12 residues pruned to eliminate duplicates Z: 9 7.578 1.713 0.559 0.464 0.875 0.500 CB 1.189 Z: 6 3.367 1.589 0.257 0.818 0.800 0.800 CB 0.715 6 residues pruned to eliminate duplicates Z: 16 14.483 1.822 0.365 0.888 1.000 0.867 CB 1.083 16 residues pruned to eliminate duplicates 6 1.627 1.394 0.091 0.293 0.600 0.400 CB 1.006 ? Z: 6 4.127 1.392 0.426 0.556 1.000 0.400 N 0.880 Z: 11 20.269 2.004 0.980 0.811 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates 6 1.810 1.609 0.327 0.260 0.400 0.400 N 1.246 ? Z: 9 3.626 1.669 0.659 0.321 0.625 0.375 CB 0.903 Z: 14 13.682 1.776 0.570 0.782 0.846 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 6.242 1.646 0.310 0.680 0.818 0.545 CB 0.904 12 residues pruned to eliminate duplicates Z: 19 14.656 1.933 0.586 0.368 0.944 0.500 CB 1.375 19 residues pruned to eliminate duplicates Z: 13 13.421 1.781 0.258 0.751 1.000 0.583 CB 1.382 14 residues pruned to eliminate duplicates Z: 6 3.834 1.718 -0.097 0.460 1.000 0.400 CB 1.152 Z: 9 10.839 1.718 0.438 0.860 1.000 0.875 CB 1.141 10 residues pruned to eliminate duplicates Z: 7 3.817 1.570 0.289 0.733 0.667 0.500 CB 0.937 Z: 8 7.077 1.773 0.142 0.556 0.857 0.571 O 1.460 7 residues pruned to eliminate duplicates Z: 11 8.189 1.726 0.306 0.491 0.900 0.600 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 10.064 1.820 0.369 0.885 1.000 0.800 N 1.304 6 residues pruned to eliminate duplicates Z: 14 12.720 1.650 0.418 0.870 1.000 0.846 CB 1.100 13 residues pruned to eliminate duplicates Z: 12 2.461 1.566 -0.010 0.227 0.727 0.364 CB 0.905 Z: 6 4.732 1.720 0.483 0.633 0.800 0.800 CB 0.915 Z: 10 6.958 1.617 0.429 0.442 0.889 0.444 N 1.199 9 residues pruned to eliminate duplicates Z: 10 8.059 1.611 0.473 0.795 0.889 0.667 CB 0.983 9 residues pruned to eliminate duplicates Z: 8 8.015 1.592 0.504 0.589 0.857 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 18 23.731 1.924 0.664 0.824 1.000 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 12 6.440 1.589 0.321 0.718 0.818 0.455 CB 0.928 12 residues pruned to eliminate duplicates Z: 6 8.673 1.883 0.490 0.851 1.000 0.600 CB 1.024 8 residues pruned to eliminate duplicates 6 1.452 1.559 0.289 0.413 0.400 0.400 CB 0.885 ? Z: 6 2.819 1.301 0.528 0.194 1.000 0.600 CB 0.914 Z: 6 4.302 1.799 0.548 0.856 0.800 0.800 CB 0.637 Z: 16 9.270 1.748 0.473 0.417 0.867 0.400 CB 1.169 Z: 8 7.274 1.922 0.183 0.770 1.000 0.714 CB 0.952 Z: 10 5.456 1.315 0.880 0.386 0.889 0.667 CA 0.934 Z: 13 17.251 1.832 1.150 0.727 0.833 0.583 N 1.236 11 residues pruned to eliminate duplicates Z: 6 2.640 1.702 0.297 0.402 0.600 0.600 N 0.988 Z: 8 2.912 1.689 0.425 0.348 0.571 0.571 CB 0.944 6 1.636 1.341 -0.001 0.285 0.600 0.400 C 1.159 ? Z: 10 3.554 1.576 0.780 0.292 0.778 0.444 CB 0.686 Z: 12 5.358 1.729 0.771 0.814 0.818 0.455 CB 0.490 11 residues pruned to eliminate duplicates Z: 8 7.902 1.665 0.084 0.849 1.000 0.857 O 1.226 Z: 10 3.049 1.526 0.473 0.439 0.556 0.444 N 0.867 Z: 10 6.409 1.650 0.421 0.557 0.889 0.778 CB 0.970 Z: 16 15.066 1.734 0.626 0.812 0.933 0.600 CB 1.127 16 residues pruned to eliminate duplicates Z: 8 6.866 1.788 0.456 0.546 0.857 0.714 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 6.328 1.699 0.155 0.621 0.857 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 9.620 1.779 0.171 0.808 1.000 0.667 N 1.441 7 residues pruned to eliminate duplicates Z: 6 2.117 1.565 0.061 0.817 1.000 1.000 CB 0.433 Z: 6 9.268 1.948 0.224 0.688 1.000 1.000 CB 1.463 6 residues pruned to eliminate duplicates Z: 7 3.603 1.289 0.289 0.499 0.833 0.500 O 1.063 Z: 17 11.767 1.831 0.659 0.509 0.938 0.688 CB 1.024 17 residues pruned to eliminate duplicates Z: 8 6.689 1.546 0.327 0.638 0.857 0.571 N 1.264 Z: 6 4.884 1.618 0.400 0.768 0.800 0.400 CB 0.950 Z: 8 8.365 1.862 0.028 0.709 1.000 0.429 N 1.366 8 residues pruned to eliminate duplicates Z: 9 9.913 1.786 0.282 0.767 1.000 0.625 CB 1.208 Z: 18 14.325 2.049 0.712 0.415 0.824 0.471 CB 1.313 Z: 7 2.447 1.502 0.411 0.532 1.000 0.500 CB 0.457 Z: 7 5.588 1.567 0.247 0.777 1.000 0.500 O 0.914 5 residues pruned to eliminate duplicates Z: 14 23.342 2.016 1.117 0.852 1.000 0.615 CB 1.122 22 residues pruned to eliminate duplicates Z: 7 5.209 1.691 -0.063 0.854 1.000 1.000 CB 0.991 4 residues pruned to eliminate duplicates Z: 7 2.115 1.342 0.345 0.478 0.833 0.500 CB 0.587 Z: 6 3.995 1.679 0.304 0.564 1.000 0.600 CB 0.767 5 residues pruned to eliminate duplicates Z: 12 15.359 1.761 0.801 0.684 0.909 0.727 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 16.190 2.094 0.637 0.714 1.000 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 8 6.879 1.424 0.708 0.712 0.857 0.857 N 1.029 Z: 6 3.415 1.536 -0.292 0.597 1.000 0.800 O 1.280 Z: 17 13.940 1.926 0.288 0.842 0.938 0.875 CB 1.117 17 residues pruned to eliminate duplicates Z: 13 4.821 1.685 0.573 0.325 0.667 0.333 CB 0.955 Z: 10 8.028 1.610 0.307 0.668 0.889 0.778 N 1.225 9 residues pruned to eliminate duplicates Z: 14 5.529 1.658 0.239 0.403 0.769 0.462 N 1.075 Z: 18 21.723 1.879 0.657 0.843 0.882 0.706 CB 1.428 18 residues pruned to eliminate duplicates Z: 17 16.991 1.725 0.872 0.859 0.875 0.562 CB 1.105 17 residues pruned to eliminate duplicates Z: 20 11.389 1.750 0.571 0.326 0.789 0.316 N 1.458 36 residues pruned to eliminate duplicates Z: 14 12.438 1.756 0.533 0.896 1.000 0.692 CB 0.917 14 residues pruned to eliminate duplicates Z: 6 4.367 1.539 0.788 0.418 0.600 0.600 CB 1.288 Z: 13 5.665 1.713 0.254 0.468 0.917 0.583 CB 0.858 Z: 23 13.475 1.695 0.400 0.753 0.955 0.591 CB 1.012 23 residues pruned to eliminate duplicates Z: 14 7.493 1.786 0.268 0.428 0.923 0.615 CB 1.071 23 residues pruned to eliminate duplicates Z: 10 8.571 1.627 0.350 0.822 0.889 0.667 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 3.599 1.714 0.161 0.723 0.833 0.667 CB 0.724 Z: 7 2.693 1.654 -0.053 0.793 1.000 0.667 CB 0.543 5 residues pruned to eliminate duplicates Z: 7 10.722 1.679 0.568 0.862 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 8 4.157 1.384 0.090 0.623 0.857 0.571 CB 1.083 Z: 15 16.141 1.753 0.767 0.831 0.857 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 7 4.407 1.443 0.525 0.245 1.000 0.833 C 1.097 Z: 6 4.097 1.394 0.617 0.355 1.000 0.600 N 0.951 Z: 26 14.075 1.931 0.251 0.497 0.960 0.480 CB 1.217 26 residues pruned to eliminate duplicates Z: 6 4.457 1.629 0.631 0.335 1.000 0.600 CB 0.898 Z: 12 11.425 1.685 0.400 0.859 1.000 0.818 CB 1.074 12 residues pruned to eliminate duplicates Z: 7 6.387 1.829 0.034 0.563 0.833 0.500 CB 1.556 Z: 6 3.596 1.324 0.174 0.826 0.800 0.800 N 0.976 Z: 9 3.108 1.405 0.314 0.335 0.875 0.250 N 0.815 9 residues pruned to eliminate duplicates Z: 7 3.339 1.349 1.018 0.128 0.833 0.333 CB 0.956 Z: 6 2.478 1.614 0.272 0.298 0.600 0.600 CB 1.128 Z: 8 4.406 1.486 0.630 0.388 0.714 0.714 CB 1.083 Z: 9 5.053 1.565 0.486 0.454 0.750 0.250 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 2.662 1.436 0.436 0.682 0.800 0.600 CB 0.611 7 1.777 1.267 0.105 0.394 0.667 0.667 CB 0.869 ? Z: 13 4.060 1.491 0.620 0.299 0.667 0.333 CB 0.911 Z: 8 4.796 1.697 0.542 0.630 0.857 0.714 CB 0.716 8 residues pruned to eliminate duplicates Z: 16 7.131 1.609 0.675 0.274 0.733 0.400 CB 1.204 16 residues pruned to eliminate duplicates Z: 32 15.311 1.992 0.576 0.548 0.774 0.387 CB 1.079 32 residues pruned to eliminate duplicates Z: 11 4.897 1.629 0.392 0.332 0.700 0.300 CB 1.173 12 residues pruned to eliminate duplicates Z: 8 6.562 1.716 0.240 0.745 1.000 0.857 CB 0.936 8 residues pruned to eliminate duplicates Z: 10 5.376 1.724 0.473 0.580 0.778 0.333 CB 0.840 6 residues pruned to eliminate duplicates Z: 6 3.058 1.401 0.424 0.434 0.800 0.600 CB 0.917 Z: 7 4.929 1.624 0.775 0.748 0.500 0.333 O 1.118 4 residues pruned to eliminate duplicates Z: 13 4.345 1.688 0.355 0.292 0.833 0.250 CB 0.831 13 residues pruned to eliminate duplicates Z: 6 6.997 1.410 1.067 0.598 1.000 0.400 CB 0.978 Z: 11 11.591 2.152 0.357 0.684 0.800 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 10 3.649 1.249 0.124 0.854 0.889 0.889 O 0.720 9 residues pruned to eliminate duplicates Z: 27 17.863 1.934 0.868 0.552 0.885 0.385 CB 1.042 27 residues pruned to eliminate duplicates Z: 7 2.860 1.484 0.076 0.459 0.833 0.500 CB 0.916 Z: 6 3.990 1.501 0.652 0.386 1.000 0.600 CB 0.812 Z: 9 6.856 1.591 0.424 0.477 0.875 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 11 4.687 1.729 0.330 0.403 0.800 0.700 CB 0.892 11 residues pruned to eliminate duplicates Z: 15 6.320 1.736 0.273 0.399 0.786 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 6 4.293 1.488 0.578 0.498 0.800 0.600 O 1.024 Z: 7 2.337 1.557 0.448 0.249 0.833 0.667 CB 0.678 Z: 14 6.475 1.607 0.291 0.543 0.846 0.615 CB 0.981 8 residues pruned to eliminate duplicates Z: 13 8.550 1.550 0.414 0.616 0.833 0.750 N 1.211 13 residues pruned to eliminate duplicates Z: 9 3.670 1.190 0.528 0.373 1.000 0.375 CB 0.817 Z: 12 6.769 1.583 0.645 0.404 0.727 0.273 N 1.191 12 residues pruned to eliminate duplicates Z: 9 5.183 1.636 0.764 0.576 0.625 0.500 CB 0.944 9 residues pruned to eliminate duplicates Z: 9 4.156 1.471 0.210 0.494 0.750 0.625 N 1.107 8 residues pruned to eliminate duplicates Z: 8 6.279 1.710 0.392 0.781 0.857 0.286 CB 0.909 8 residues pruned to eliminate duplicates Z: 6 3.207 1.484 0.590 0.283 1.000 0.200 CB 0.776 Z: 16 24.062 2.012 0.422 0.882 1.000 0.800 CB 1.572 16 residues pruned to eliminate duplicates Z: 6 4.193 1.524 0.308 0.523 0.800 0.200 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 3.295 1.200 0.661 0.847 1.000 0.800 CB 0.549 Z: 14 16.554 1.950 0.644 0.570 0.923 0.846 CB 1.450 14 residues pruned to eliminate duplicates 7 1.744 1.255 0.451 0.291 0.500 0.333 O 0.988 ? Z: 10 13.254 1.822 0.269 0.813 1.000 0.889 O 1.455 10 residues pruned to eliminate duplicates Z: 9 4.882 1.604 0.433 0.853 0.875 0.875 CB 0.634 8 residues pruned to eliminate duplicates Z: 9 4.741 1.478 0.562 0.407 0.750 0.375 O 1.067 Using tripeptides from previous cycle as seeds 8 1.520 1.588 0.305 0.085 0.714 0.143 CB 0.663 ? Z: 8 2.083 1.845 0.287 0.252 0.857 0.429 CB 0.515 4 residues pruned to eliminate duplicates Z: 8 12.535 1.836 0.655 0.784 1.000 0.714 CB 1.214 10 residues pruned to eliminate duplicates Z: 8 11.830 1.843 0.939 0.829 1.000 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 9 9.136 1.875 0.668 0.513 1.000 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 4.102 1.654 0.748 0.448 0.889 0.556 CB 0.561 10 residues pruned to eliminate duplicates Z: 9 5.810 1.812 0.647 0.584 1.000 0.500 CB 0.635 9 residues pruned to eliminate duplicates Z: 11 5.583 1.660 0.412 0.355 0.800 0.400 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 11.806 1.644 0.596 0.818 1.000 0.600 CB 1.079 10 residues pruned to eliminate duplicates Z: 11 9.333 1.666 0.543 0.702 0.900 0.600 CB 1.061 11 residues pruned to eliminate duplicates Z: 8 14.538 1.913 0.540 0.826 1.000 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 16 7.326 1.741 0.532 0.394 0.800 0.400 CB 0.992 20 residues pruned to eliminate duplicates Z: 9 15.941 1.800 0.752 0.793 1.000 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 9 10.161 1.644 0.518 0.871 0.875 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 16 9.749 1.802 0.579 0.467 0.800 0.400 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 11.507 1.732 0.635 0.680 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 9 8.563 1.904 0.839 0.578 0.875 0.750 CB 0.917 Z: 6 4.503 1.483 0.623 0.459 0.800 0.200 N 1.090 7 residues pruned to eliminate duplicates Z: 21 22.838 1.965 0.472 0.782 0.950 0.650 CB 1.450 21 residues pruned to eliminate duplicates Z: 22 11.210 1.799 0.508 0.396 0.905 0.238 CB 1.112 22 residues pruned to eliminate duplicates Z: 16 12.526 1.940 0.695 0.400 0.867 0.267 CB 1.260 16 residues pruned to eliminate duplicates Z: 17 10.226 1.928 0.406 0.442 0.938 0.438 CB 1.067 17 residues pruned to eliminate duplicates Z: 30 23.699 1.959 0.670 0.525 0.931 0.552 CB 1.409 30 residues pruned to eliminate duplicates Z: 19 10.739 1.861 0.444 0.462 0.889 0.333 CB 1.102 19 residues pruned to eliminate duplicates Z: 23 12.235 1.833 0.614 0.547 0.818 0.682 CB 1.030 23 residues pruned to eliminate duplicates Z: 10 8.851 1.836 0.519 0.769 0.889 0.667 N 0.938 10 residues pruned to eliminate duplicates Z: 15 10.899 1.838 0.458 0.650 0.786 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 17 14.799 1.723 0.404 0.658 0.938 0.500 CB 1.410 17 residues pruned to eliminate duplicates Z: 24 14.129 1.842 0.515 0.525 0.870 0.522 N 1.184 24 residues pruned to eliminate duplicates Z: 31 19.458 1.856 0.635 0.573 0.867 0.567 N 1.258 31 residues pruned to eliminate duplicates Z: 33 21.374 1.872 0.700 0.526 0.844 0.562 CB 1.372 33 residues pruned to eliminate duplicates Z: 27 19.914 1.946 0.709 0.579 0.885 0.654 CB 1.230 27 residues pruned to eliminate duplicates Z: 20 18.109 1.850 0.703 0.556 0.895 0.421 CB 1.396 20 residues pruned to eliminate duplicates Z: 27 20.523 1.961 0.705 0.659 0.769 0.615 CB 1.350 27 residues pruned to eliminate duplicates Z: 22 13.203 1.752 0.835 0.463 0.667 0.524 N 1.395 22 residues pruned to eliminate duplicates Z: 31 21.952 1.970 0.594 0.574 0.900 0.533 CB 1.320 31 residues pruned to eliminate duplicates Z: 24 14.852 1.873 0.574 0.417 0.913 0.435 CB 1.254 24 residues pruned to eliminate duplicates Z: 9 8.420 1.812 0.452 0.473 0.875 0.375 N 1.328 15 residues pruned to eliminate duplicates Z: 6 2.529 1.544 0.435 0.114 0.800 0.200 N 1.040 6 residues pruned to eliminate duplicates Z: 7 3.178 1.371 0.648 0.343 1.000 0.500 N 0.682 7 residues pruned to eliminate duplicates Z: 9 8.138 1.806 0.652 0.434 0.875 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 9 9.672 1.831 0.664 0.473 0.875 0.500 CA 1.318 9 residues pruned to eliminate duplicates Z: 11 13.978 1.699 0.705 0.787 1.000 0.600 CB 1.186 10 residues pruned to eliminate duplicates Z: 11 13.299 1.813 0.343 0.882 1.000 0.800 CB 1.250 11 residues pruned to eliminate duplicates Z: 17 11.991 1.824 0.216 0.823 0.875 0.875 CB 1.168 17 residues pruned to eliminate duplicates Z: 15 12.043 1.904 0.148 0.790 0.929 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 11 10.513 1.824 0.312 0.851 0.900 0.800 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 9.129 1.827 0.592 0.602 0.778 0.444 N 1.221 10 residues pruned to eliminate duplicates Z: 13 18.257 1.872 0.870 0.855 1.000 1.000 CB 1.111 12 residues pruned to eliminate duplicates Z: 12 13.579 1.762 0.772 0.848 1.000 0.909 CB 0.973 12 residues pruned to eliminate duplicates Z: 11 13.846 1.858 0.506 0.866 0.900 0.800 CB 1.272 11 residues pruned to eliminate duplicates Z: 14 10.207 1.714 0.402 0.770 0.846 0.615 CB 1.097 14 residues pruned to eliminate duplicates Z: 16 16.231 1.924 0.291 0.839 0.933 0.867 CB 1.351 16 residues pruned to eliminate duplicates Z: 16 15.683 1.850 0.380 0.794 1.000 0.800 CB 1.226 16 residues pruned to eliminate duplicates Z: 11 15.935 1.912 0.612 0.868 1.000 0.900 CB 1.195 11 residues pruned to eliminate duplicates Z: 9 8.449 1.675 0.631 0.835 1.000 0.625 CB 0.819 9 residues pruned to eliminate duplicates Z: 13 7.010 1.774 0.323 0.451 0.750 0.250 CB 1.209 15 residues pruned to eliminate duplicates Z: 9 13.108 1.759 0.703 0.814 1.000 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 10.267 1.806 0.548 0.765 0.857 0.571 N 1.280 8 residues pruned to eliminate duplicates Z: 12 9.325 1.893 0.501 0.568 0.818 0.455 CB 1.132 12 residues pruned to eliminate duplicates Z: 8 6.170 1.871 0.613 0.635 0.571 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 12 8.727 1.850 0.241 0.563 0.909 0.545 CB 1.186 12 residues pruned to eliminate duplicates Z: 12 5.926 1.888 0.010 0.549 0.818 0.364 CB 1.091 12 residues pruned to eliminate duplicates Z: 13 6.874 1.840 0.070 0.536 0.917 0.500 CB 1.061 12 residues pruned to eliminate duplicates Z: 20 24.498 2.026 0.561 0.864 1.000 0.895 CB 1.302 20 residues pruned to eliminate duplicates Z: 12 12.099 2.018 0.862 0.506 0.818 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 10 12.546 1.934 0.665 0.680 1.000 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 11 10.655 1.930 0.436 0.670 0.900 0.700 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 9.493 2.058 0.269 0.648 1.000 0.909 CB 0.955 12 residues pruned to eliminate duplicates Z: 11 11.552 2.140 0.507 0.699 1.000 0.700 CB 0.945 11 residues pruned to eliminate duplicates Z: 21 18.987 2.054 0.889 0.622 0.950 0.400 CB 1.027 21 residues pruned to eliminate duplicates Z: 23 26.095 2.029 0.729 0.766 0.955 0.455 CB 1.311 24 residues pruned to eliminate duplicates Z: 20 26.208 2.040 0.889 0.849 0.842 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 15 20.955 2.096 0.962 0.705 0.929 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 23 25.355 1.974 0.778 0.813 0.864 0.545 CB 1.359 23 residues pruned to eliminate duplicates Z: 21 25.636 2.047 0.912 0.643 0.950 0.650 CB 1.349 20 residues pruned to eliminate duplicates Z: 16 19.490 1.838 0.768 0.802 0.933 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 24 28.602 2.016 0.759 0.783 1.000 0.739 CB 1.310 24 residues pruned to eliminate duplicates Z: 24 25.124 2.041 0.623 0.779 1.000 0.652 CB 1.236 24 residues pruned to eliminate duplicates Z: 23 27.101 2.079 0.632 0.796 1.000 0.727 CB 1.314 23 residues pruned to eliminate duplicates Z: 20 22.954 1.956 0.752 0.769 0.947 0.632 CB 1.278 20 residues pruned to eliminate duplicates Z: 20 34.740 2.072 1.124 0.889 0.947 0.737 CB 1.376 23 residues pruned to eliminate duplicates Z: 15 25.821 1.958 1.002 0.765 0.929 0.571 CB 1.498 15 residues pruned to eliminate duplicates Z: 24 24.448 2.031 0.649 0.768 0.957 0.609 CB 1.255 24 residues pruned to eliminate duplicates Z: 12 8.880 1.707 0.300 0.485 1.000 0.273 CB 1.225 11 residues pruned to eliminate duplicates Z: 6 3.432 1.574 0.430 0.184 0.800 0.800 N 1.246 6 residues pruned to eliminate duplicates Z: 13 6.831 1.590 0.372 0.366 0.917 0.500 O 1.139 13 residues pruned to eliminate duplicates Z: 10 7.618 1.763 0.359 0.546 0.778 0.778 CB 1.302 10 residues pruned to eliminate duplicates Z: 11 8.531 1.775 0.205 0.506 0.900 0.500 N 1.392 11 residues pruned to eliminate duplicates Z: 11 7.719 1.706 0.370 0.511 0.900 0.400 CB 1.148 11 residues pruned to eliminate duplicates Z: 10 8.424 1.791 0.520 0.528 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 11 7.709 1.775 0.477 0.525 0.800 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 9.425 1.765 0.454 0.531 0.900 0.700 CB 1.251 12 residues pruned to eliminate duplicates Z: 18 15.004 1.810 0.457 0.788 0.824 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 17 9.939 1.798 0.492 0.637 0.688 0.500 CB 1.185 17 residues pruned to eliminate duplicates Z: 9 4.536 1.622 0.270 0.523 0.875 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 18 15.518 1.866 0.477 0.767 0.882 0.765 CB 1.222 18 residues pruned to eliminate duplicates Z: 14 11.088 1.752 0.317 0.709 0.846 0.385 CB 1.303 14 residues pruned to eliminate duplicates Z: 21 13.824 1.638 0.277 0.864 1.000 0.800 CB 1.083 19 residues pruned to eliminate duplicates Z: 10 6.174 1.711 0.156 0.745 0.778 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 12 8.042 1.731 0.422 0.566 0.727 0.455 N 1.270 12 residues pruned to eliminate duplicates Z: 18 11.618 1.788 0.468 0.698 0.824 0.588 CB 1.089 18 residues pruned to eliminate duplicates Z: 20 11.872 1.754 0.684 0.635 0.737 0.474 CB 1.103 20 residues pruned to eliminate duplicates Z: 16 13.670 1.868 0.567 0.669 0.867 0.667 CB 1.191 16 residues pruned to eliminate duplicates Z: 16 14.509 1.838 0.718 0.744 0.800 0.400 CB 1.192 16 residues pruned to eliminate duplicates Z: 12 20.527 1.879 0.850 0.812 1.000 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 13 13.225 1.794 0.570 0.731 0.917 0.417 CB 1.201 13 residues pruned to eliminate duplicates Z: 20 18.800 1.727 0.764 0.734 0.895 0.526 CB 1.282 20 residues pruned to eliminate duplicates Z: 21 15.802 1.750 0.674 0.777 0.950 0.650 CB 0.994 21 residues pruned to eliminate duplicates Z: 24 15.237 1.687 0.593 0.669 0.826 0.348 CB 1.225 22 residues pruned to eliminate duplicates Z: 18 17.638 1.767 0.753 0.803 0.882 0.529 CB 1.201 18 residues pruned to eliminate duplicates Z: 21 11.088 1.629 0.610 0.442 0.850 0.500 CB 1.180 21 residues pruned to eliminate duplicates Z: 16 9.564 1.659 0.716 0.391 0.733 0.533 CB 1.328 16 residues pruned to eliminate duplicates Z: 7 4.245 1.711 0.225 0.727 0.833 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 6 4.470 1.885 0.428 0.673 0.600 0.200 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 6.179 1.855 0.203 0.606 0.833 0.500 N 1.227 7 residues pruned to eliminate duplicates Z: 12 10.012 1.628 0.523 0.688 0.909 0.455 CB 1.127 11 residues pruned to eliminate duplicates Z: 11 12.821 1.727 0.412 0.824 1.000 0.700 CB 1.256 12 residues pruned to eliminate duplicates Z: 10 13.777 1.744 0.703 0.801 1.000 0.333 CB 1.188 10 residues pruned to eliminate duplicates Z: 12 11.006 1.597 0.568 0.775 0.909 0.818 CB 1.143 12 residues pruned to eliminate duplicates Z: 9 4.133 1.629 0.063 0.548 0.625 0.375 N 1.288 10 residues pruned to eliminate duplicates Z: 8 9.871 1.650 0.161 0.826 1.000 0.857 N 1.469 7 residues pruned to eliminate duplicates Z: 10 6.549 1.534 0.044 0.751 1.000 0.556 N 1.090 11 residues pruned to eliminate duplicates Z: 9 5.805 1.605 0.085 0.755 0.875 0.375 N 1.073 9 residues pruned to eliminate duplicates Z: 11 6.234 1.616 0.462 0.468 0.700 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 4.454 1.420 0.512 0.530 0.833 0.500 N 0.986 7 residues pruned to eliminate duplicates Z: 17 22.134 2.047 0.531 0.685 0.938 0.500 N 1.589 17 residues pruned to eliminate duplicates Z: 17 17.715 2.084 0.359 0.605 0.938 0.500 CB 1.509 17 residues pruned to eliminate duplicates Z: 15 19.536 2.245 0.545 0.659 0.929 0.429 CB 1.399 15 residues pruned to eliminate duplicates Z: 15 20.071 2.112 0.674 0.702 0.929 0.500 CB 1.359 15 residues pruned to eliminate duplicates Z: 16 23.601 2.122 0.826 0.590 0.933 0.467 CB 1.545 16 residues pruned to eliminate duplicates Z: 15 23.062 2.251 0.762 0.673 0.929 0.571 CB 1.426 15 residues pruned to eliminate duplicates Z: 14 29.141 2.236 0.753 0.716 1.000 0.692 CB 1.696 14 residues pruned to eliminate duplicates Z: 15 28.840 2.202 0.774 0.679 1.000 0.571 CB 1.673 20 residues pruned to eliminate duplicates Z: 11 21.541 1.990 0.693 0.810 1.000 0.500 N 1.544 11 residues pruned to eliminate duplicates Z: 14 12.200 2.082 0.479 0.323 0.923 0.385 N 1.446 14 residues pruned to eliminate duplicates Z: 12 18.469 2.232 0.692 0.381 1.000 0.455 CB 1.673 12 residues pruned to eliminate duplicates Z: 14 10.076 2.034 0.760 0.329 0.769 0.462 N 1.224 13 residues pruned to eliminate duplicates Z: 10 14.083 1.788 0.894 0.671 0.889 0.444 N 1.332 Z: 10 10.033 1.676 0.581 0.728 0.889 0.556 O 1.156 20 residues pruned to eliminate duplicates Z: 10 12.044 1.734 0.619 0.795 0.889 0.444 CB 1.242 10 residues pruned to eliminate duplicates Z: 7 5.481 1.924 0.487 0.401 0.833 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 9 8.076 1.815 0.385 0.658 0.750 0.375 N 1.307 9 residues pruned to eliminate duplicates Z: 7 8.466 1.866 0.612 0.613 1.000 0.667 N 1.032 7 residues pruned to eliminate duplicates Z: 10 11.343 1.828 0.691 0.762 0.889 0.556 CB 1.090 8 residues pruned to eliminate duplicates Z: 11 13.610 1.844 0.864 0.813 0.800 0.800 CB 1.193 10 residues pruned to eliminate duplicates Z: 7 8.032 1.780 0.616 0.766 0.833 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 17 7.891 1.606 0.650 0.555 0.812 0.250 CB 0.868 17 residues pruned to eliminate duplicates Z: 11 3.072 1.777 0.154 0.190 0.500 0.200 CB 1.373 Z: 13 19.010 2.019 0.493 0.858 0.917 0.750 N 1.462 24 residues pruned to eliminate duplicates Z: 14 20.582 2.011 0.472 0.800 1.000 0.692 CB 1.484 14 residues pruned to eliminate duplicates Z: 15 20.085 1.982 0.543 0.748 0.929 0.571 CB 1.514 15 residues pruned to eliminate duplicates Z: 15 23.735 1.993 0.724 0.749 0.929 0.500 N 1.592 15 residues pruned to eliminate duplicates Z: 32 24.669 1.945 0.542 0.595 0.935 0.677 CB 1.443 47 residues pruned to eliminate duplicates Z: 14 20.354 1.909 0.665 0.850 1.000 0.846 N 1.315 14 residues pruned to eliminate duplicates Z: 15 19.860 2.006 0.466 0.762 1.000 0.786 CB 1.430 15 residues pruned to eliminate duplicates Z: 22 20.622 1.972 0.583 0.546 0.905 0.714 CB 1.524 22 residues pruned to eliminate duplicates Z: 17 15.430 1.739 0.769 0.578 0.875 0.562 CB 1.330 17 residues pruned to eliminate duplicates Z: 29 21.329 1.967 0.577 0.548 0.893 0.643 CB 1.389 28 residues pruned to eliminate duplicates Z: 15 16.406 1.933 0.576 0.739 0.857 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 32 19.519 1.894 0.555 0.569 0.774 0.677 CB 1.439 31 residues pruned to eliminate duplicates Z: 6 2.236 1.369 0.776 0.276 0.600 0.600 CA 0.883 6 residues pruned to eliminate duplicates Z: 16 6.533 1.874 0.276 0.281 0.733 0.467 CB 1.233 16 residues pruned to eliminate duplicates Z: 27 17.351 1.912 0.606 0.546 0.846 0.731 CB 1.252 27 residues pruned to eliminate duplicates Z: 19 16.479 1.899 0.551 0.544 1.000 0.667 CB 1.262 19 residues pruned to eliminate duplicates Z: 30 18.139 1.942 0.470 0.455 0.862 0.655 CB 1.434 30 residues pruned to eliminate duplicates Z: 8 7.265 1.741 0.778 0.405 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 28 18.034 1.980 0.603 0.557 0.778 0.630 CB 1.330 28 residues pruned to eliminate duplicates Z: 48 24.658 1.914 0.447 0.560 0.894 0.596 CB 1.371 50 residues pruned to eliminate duplicates Z: 7 7.493 1.768 0.475 0.518 0.833 0.500 N 1.382 8 residues pruned to eliminate duplicates Z: 7 5.071 1.738 0.598 0.373 1.000 0.333 N 0.854 7 residues pruned to eliminate duplicates Z: 10 8.184 2.098 0.245 0.560 0.778 0.333 CB 1.267 10 residues pruned to eliminate duplicates Z: 19 15.640 2.093 0.404 0.496 0.944 0.556 CB 1.334 19 residues pruned to eliminate duplicates Z: 21 16.035 2.045 0.371 0.532 0.900 0.450 CB 1.377 21 residues pruned to eliminate duplicates Z: 20 15.808 2.041 0.347 0.521 0.947 0.474 CB 1.364 20 residues pruned to eliminate duplicates Z: 20 12.238 2.051 0.131 0.474 0.947 0.474 CB 1.310 20 residues pruned to eliminate duplicates Z: 30 10.772 1.944 0.241 0.389 0.759 0.448 CB 1.230 30 residues pruned to eliminate duplicates Z: 12 9.820 2.038 0.421 0.460 0.818 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 23 11.529 1.962 0.170 0.458 0.818 0.545 CB 1.367 23 residues pruned to eliminate duplicates Z: 9 6.747 1.940 0.232 0.480 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 20 13.768 2.036 0.465 0.536 0.789 0.421 CB 1.295 20 residues pruned to eliminate duplicates Z: 35 12.313 1.858 0.284 0.369 0.824 0.529 CB 1.237 35 residues pruned to eliminate duplicates Z: 27 15.038 1.948 0.467 0.427 0.923 0.500 CB 1.206 27 residues pruned to eliminate duplicates Z: 29 13.065 1.947 0.274 0.377 0.893 0.464 CB 1.272 29 residues pruned to eliminate duplicates Z: 26 14.465 1.973 0.436 0.451 0.840 0.400 CB 1.278 26 residues pruned to eliminate duplicates Z: 18 6.747 1.709 0.301 0.245 0.824 0.176 CB 1.199 18 residues pruned to eliminate duplicates Z: 29 9.715 1.868 0.299 0.341 0.857 0.357 CB 1.050 36 residues pruned to eliminate duplicates Z: 9 4.494 1.780 0.274 0.440 0.625 0.375 CB 1.192 Z: 20 18.281 2.012 0.469 0.811 0.947 0.737 CB 1.143 47 residues pruned to eliminate duplicates Z: 11 4.640 1.768 0.036 0.377 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 30 20.220 2.076 0.426 0.678 0.862 0.655 CB 1.248 30 residues pruned to eliminate duplicates Z: 30 20.762 2.119 0.459 0.682 0.862 0.724 CB 1.224 30 residues pruned to eliminate duplicates Z: 16 10.529 1.892 0.315 0.724 0.933 0.733 CB 0.956 16 residues pruned to eliminate duplicates Z: 31 24.487 2.092 0.493 0.675 1.000 0.767 CB 1.218 31 residues pruned to eliminate duplicates Z: 30 24.884 2.069 0.691 0.600 0.966 0.586 CB 1.243 30 residues pruned to eliminate duplicates Z: 25 25.756 2.162 0.721 0.703 0.917 0.625 CB 1.282 25 residues pruned to eliminate duplicates Z: 25 24.565 2.174 0.625 0.650 1.000 0.583 CB 1.235 25 residues pruned to eliminate duplicates Z: 26 23.446 2.106 0.633 0.650 0.960 0.520 CB 1.235 26 residues pruned to eliminate duplicates Z: 29 21.284 2.085 0.647 0.586 0.857 0.536 CB 1.258 29 residues pruned to eliminate duplicates Z: 28 23.532 2.055 0.858 0.601 0.889 0.593 CB 1.212 28 residues pruned to eliminate duplicates Z: 26 24.446 2.149 0.883 0.632 0.920 0.560 CB 1.161 26 residues pruned to eliminate duplicates Z: 30 25.428 2.115 0.772 0.643 0.897 0.517 CB 1.229 30 residues pruned to eliminate duplicates Z: 25 17.403 1.945 0.533 0.646 0.875 0.625 CB 1.188 25 residues pruned to eliminate duplicates Z: 24 16.162 1.936 0.785 0.608 0.870 0.435 CB 1.012 24 residues pruned to eliminate duplicates Z: 25 23.005 2.166 0.809 0.662 0.917 0.667 CB 1.125 25 residues pruned to eliminate duplicates Z: 29 21.639 2.127 0.660 0.647 0.821 0.500 CB 1.229 29 residues pruned to eliminate duplicates Z: 26 19.497 2.186 0.670 0.612 0.880 0.560 CB 1.092 26 residues pruned to eliminate duplicates Z: 29 19.699 2.080 0.543 0.577 0.857 0.607 CB 1.256 29 residues pruned to eliminate duplicates Z: 24 21.762 2.101 0.507 0.718 0.870 0.609 CB 1.353 24 residues pruned to eliminate duplicates Z: 32 19.419 2.087 0.489 0.629 0.839 0.613 CB 1.185 32 residues pruned to eliminate duplicates Z: 33 19.255 2.065 0.668 0.561 0.812 0.531 CB 1.147 33 residues pruned to eliminate duplicates Z: 31 21.721 2.055 0.704 0.608 0.867 0.633 CB 1.180 31 residues pruned to eliminate duplicates Z: 28 26.812 2.154 0.792 0.607 0.926 0.556 CB 1.305 28 residues pruned to eliminate duplicates Z: 29 19.902 2.092 0.582 0.570 0.893 0.393 CB 1.189 29 residues pruned to eliminate duplicates Z: 37 21.203 2.118 0.565 0.479 0.833 0.556 CB 1.307 37 residues pruned to eliminate duplicates Z: 36 19.883 2.081 0.711 0.477 0.886 0.400 CB 1.090 36 residues pruned to eliminate duplicates Z: 11 8.303 2.111 0.654 0.221 0.800 0.400 CB 1.303 Z: 11 6.919 1.907 0.406 0.270 0.900 0.500 CB 1.178 12 residues pruned to eliminate duplicates Z: 8 8.000 2.339 0.315 0.257 0.857 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 18 9.662 2.051 0.572 0.285 0.765 0.471 CB 1.211 28 residues pruned to eliminate duplicates Z: 11 9.443 2.054 0.576 0.340 0.900 0.400 CB 1.221 Z: 8 11.343 2.212 0.430 0.267 1.000 0.429 CB 1.767 9 residues pruned to eliminate duplicates Z: 19 20.885 2.176 0.869 0.454 0.833 0.444 CB 1.523 22 residues pruned to eliminate duplicates Z: 11 17.555 2.046 0.508 0.707 1.000 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 13 12.671 1.978 0.671 0.609 0.833 0.583 CB 1.198 13 residues pruned to eliminate duplicates Z: 14 14.983 2.011 0.527 0.632 0.846 0.538 CB 1.412 14 residues pruned to eliminate duplicates Z: 21 14.021 2.084 0.693 0.486 0.800 0.600 CB 1.127 21 residues pruned to eliminate duplicates Z: 14 18.142 2.112 0.759 0.652 0.846 0.692 CB 1.389 14 residues pruned to eliminate duplicates Z: 13 12.799 1.930 0.915 0.665 0.667 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 11 19.883 2.076 0.756 0.711 1.000 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 21 12.304 2.095 0.693 0.442 0.850 0.600 CB 0.969 19 residues pruned to eliminate duplicates Z: 14 22.309 1.921 0.737 0.779 1.000 0.769 CB 1.450 14 residues pruned to eliminate duplicates Z: 49 26.837 2.097 0.692 0.574 0.875 0.625 CB 1.161 65 residues pruned to eliminate duplicates Z: 6 2.957 1.531 0.043 0.652 0.600 0.200 CB 1.198 5 residues pruned to eliminate duplicates Z: 7 7.208 1.715 0.502 0.520 1.000 0.500 N 1.120 Z: 8 5.030 1.548 0.319 0.417 1.000 0.286 CB 1.015 6 residues pruned to eliminate duplicates Z: 7 8.821 1.747 0.599 0.522 1.000 0.833 CB 1.261 5 residues pruned to eliminate duplicates Z: 9 6.839 1.434 0.684 0.617 1.000 0.875 CB 0.896 7 residues pruned to eliminate duplicates Z: 12 11.515 1.702 0.433 0.838 0.909 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 12 4.723 1.686 0.224 0.502 0.818 0.273 CB 0.842 12 residues pruned to eliminate duplicates Z: 14 11.479 1.710 0.431 0.790 1.000 0.769 CB 1.008 14 residues pruned to eliminate duplicates Z: 13 10.468 1.756 0.374 0.688 0.917 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 11 6.808 1.742 0.417 0.648 0.700 0.400 CB 1.085 11 residues pruned to eliminate duplicates Z: 12 11.432 1.757 0.350 0.713 1.000 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 7 5.232 1.721 0.705 0.603 0.667 0.500 CB 0.990 7 residues pruned to eliminate duplicates Z: 8 9.183 1.777 0.620 0.593 0.857 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 4.827 1.657 0.667 0.482 0.667 0.167 N 1.090 7 residues pruned to eliminate duplicates Z: 10 5.525 1.663 0.637 0.346 0.778 0.333 CB 1.028 10 residues pruned to eliminate duplicates Z: 10 6.200 1.676 0.251 0.570 1.000 0.556 CB 0.921 10 residues pruned to eliminate duplicates Z: 8 3.502 1.459 0.140 0.439 0.714 0.571 C 1.186 5 residues pruned to eliminate duplicates Z: 12 9.048 1.575 0.123 0.810 1.000 0.636 O 1.178 12 residues pruned to eliminate duplicates Z: 20 10.397 1.591 0.511 0.496 0.842 0.368 CB 1.183 20 residues pruned to eliminate duplicates Z: 10 13.155 1.709 0.576 0.733 1.000 0.444 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 8.467 1.716 0.469 0.613 0.857 0.429 N 1.330 8 residues pruned to eliminate duplicates Z: 11 8.146 1.659 0.355 0.702 0.900 0.400 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 6.499 1.752 0.117 0.573 1.000 0.000 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 7.318 1.868 0.260 0.737 0.833 0.167 CB 1.232 7 residues pruned to eliminate duplicates Z: 12 6.854 1.704 0.247 0.629 0.909 0.182 CB 0.947 12 residues pruned to eliminate duplicates Z: 14 6.184 1.639 0.569 0.516 0.692 0.231 CB 0.948 14 residues pruned to eliminate duplicates Z: 11 5.590 1.641 0.348 0.529 0.800 0.400 CB 0.971 11 residues pruned to eliminate duplicates Z: 12 6.251 1.525 0.461 0.469 0.909 0.182 CB 0.960 12 residues pruned to eliminate duplicates Z: 12 6.562 1.638 0.356 0.536 0.818 0.545 CB 1.051 12 residues pruned to eliminate duplicates Z: 17 11.386 1.978 0.266 0.370 0.938 0.625 CB 1.394 17 residues pruned to eliminate duplicates Z: 20 10.003 1.926 0.237 0.337 0.842 0.421 CB 1.367 20 residues pruned to eliminate duplicates Z: 19 10.245 1.984 0.281 0.331 0.833 0.444 CB 1.371 19 residues pruned to eliminate duplicates Z: 17 12.483 2.059 0.277 0.397 0.938 0.625 CB 1.411 17 residues pruned to eliminate duplicates Z: 24 15.136 1.880 0.457 0.443 0.913 0.522 CB 1.338 19 residues pruned to eliminate duplicates Z: 7 6.627 1.745 0.487 0.394 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 21 13.169 1.941 0.649 0.323 0.850 0.400 CB 1.316 20 residues pruned to eliminate duplicates Z: 9 5.173 1.280 0.698 0.594 0.875 0.375 N 0.879 9 residues pruned to eliminate duplicates Z: 18 8.025 1.908 0.349 0.282 0.765 0.353 CB 1.264 18 residues pruned to eliminate duplicates Z: 17 10.832 2.067 0.301 0.352 0.750 0.375 CB 1.576 17 residues pruned to eliminate duplicates Z: 16 13.294 2.041 0.339 0.423 0.867 0.467 CB 1.569 16 residues pruned to eliminate duplicates Z: 20 11.932 1.932 0.450 0.332 0.895 0.316 CB 1.313 20 residues pruned to eliminate duplicates Z: 20 10.804 1.911 0.457 0.339 0.789 0.421 CB 1.344 20 residues pruned to eliminate duplicates Z: 25 13.945 1.854 0.604 0.352 0.917 0.458 CB 1.225 25 residues pruned to eliminate duplicates Z: 20 13.201 1.938 0.520 0.358 0.842 0.421 CB 1.422 20 residues pruned to eliminate duplicates Z: 22 14.105 1.935 0.631 0.342 0.905 0.429 CB 1.280 22 residues pruned to eliminate duplicates Z: 19 13.903 1.948 0.756 0.291 0.833 0.444 CB 1.454 19 residues pruned to eliminate duplicates Z: 15 7.802 1.734 0.448 0.277 0.786 0.429 CB 1.360 15 residues pruned to eliminate duplicates Z: 13 11.368 1.928 0.472 0.431 0.917 0.583 CB 1.354 16 residues pruned to eliminate duplicates Z: 7 10.237 1.833 0.456 0.525 1.000 0.500 N 1.528 7 residues pruned to eliminate duplicates 442 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 14 D: 7 E: 8 F: 13 G: 9 H: 9 I: 8 J: 10 K: 11 L: 6 M: 17 N: 10 O: 20 P: 11 Q: 25 R: 11 S: 9 T: 14 U: 16 V: 40 W: 72 X: 7 Y: 16 Z: 25 Z: 26 Z: 13 CC for partial structure against native data = 21.50 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.552, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.715, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3267 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 708 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.958 2.214 0.891 0.643 0.833 0.500 CB 1.532 B: 9 12.402 2.155 0.203 0.857 1.000 1.000 CB 1.246 C: 15 24.403 2.119 0.875 0.683 0.929 0.643 CB 1.494 D: 6 11.708 1.874 0.708 0.753 1.000 0.800 N 1.306 E: 12 18.414 1.967 0.751 0.766 1.000 0.636 CB 1.273 12 residues pruned to eliminate duplicates F: 10 5.456 1.989 0.197 0.618 0.778 0.222 CB 0.878 G: 17 26.382 1.995 1.008 0.878 1.000 0.750 CB 1.195 H: 10 13.702 2.008 0.430 0.845 1.000 0.667 CB 1.183 11 residues pruned to eliminate duplicates I: 9 14.560 2.106 0.824 0.441 0.875 0.750 CA 1.628 9 residues pruned to eliminate duplicates J: 10 6.581 2.025 0.588 0.319 0.667 0.333 CB 1.249 10 residues pruned to eliminate duplicates K: 18 16.890 1.916 0.382 0.824 1.000 0.706 CB 1.169 L: 12 20.103 2.032 0.811 0.761 0.909 0.636 CB 1.437 12 residues pruned to eliminate duplicates M: 13 23.944 2.216 0.773 0.698 0.917 0.750 CB 1.603 13 residues pruned to eliminate duplicates N: 13 21.986 1.966 0.615 0.811 1.000 0.833 CB 1.524 7 residues pruned to eliminate duplicates O: 17 13.173 1.987 0.458 0.357 0.938 0.625 CB 1.416 P: 7 3.136 2.082 0.208 0.220 0.667 0.333 CB 1.060 Q: 19 23.000 1.985 0.837 0.859 0.889 0.667 CB 1.231 24 residues pruned to eliminate duplicates R: 12 6.315 2.111 0.568 0.235 0.636 0.364 CB 1.229 9 residues pruned to eliminate duplicates S: 20 22.078 1.931 0.798 0.884 0.947 0.789 CB 1.113 20 residues pruned to eliminate duplicates T: 13 14.535 1.959 0.733 0.653 0.917 0.500 CB 1.168 13 residues pruned to eliminate duplicates 6 1.294 1.676 0.278 0.458 0.600 0.600 CB 0.470 ? U: 16 18.138 2.046 0.391 0.895 1.000 0.867 CB 1.180 17 residues pruned to eliminate duplicates V: 33 22.159 2.101 0.536 0.542 0.875 0.562 CB 1.332 17 residues pruned to eliminate duplicates W: 9 4.654 1.968 -0.072 0.377 1.000 0.500 CB 1.028 9 residues pruned to eliminate duplicates X: 19 18.189 1.973 0.483 0.644 1.000 0.889 CB 1.281 6 residues pruned to eliminate duplicates Y: 7 9.081 1.943 0.209 0.522 1.000 1.000 CB 1.544 9 residues pruned to eliminate duplicates Z: 11 12.683 1.593 0.626 0.862 1.000 0.600 CB 1.137 Z: 16 10.424 1.696 0.437 0.788 0.800 0.600 CB 1.072 Z: 14 26.855 2.026 0.783 0.784 1.000 0.692 CB 1.606 13 residues pruned to eliminate duplicates Z: 6 5.976 1.257 0.969 0.645 1.000 0.600 CA 0.942 Z: 13 13.636 2.001 0.359 0.764 0.833 0.500 CB 1.374 Z: 7 9.000 1.608 0.777 0.871 1.000 0.667 CB 0.938 Z: 7 5.640 1.848 0.253 0.602 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 6.810 1.732 1.272 0.734 0.600 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 17 20.384 1.971 0.671 0.613 0.938 0.750 CB 1.483 18 residues pruned to eliminate duplicates Z: 27 18.567 2.075 0.355 0.588 0.923 0.462 CB 1.290 27 residues pruned to eliminate duplicates Z: 15 9.754 1.753 0.176 0.778 0.929 0.643 CB 1.066 Z: 8 2.497 1.670 0.193 0.232 0.714 0.286 CA 0.907 Z: 10 6.493 1.733 0.546 0.401 0.778 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 15 13.395 1.908 0.713 0.863 1.000 0.786 CB 0.803 15 residues pruned to eliminate duplicates Z: 14 15.890 1.969 0.264 0.800 0.923 0.692 CB 1.476 14 residues pruned to eliminate duplicates Z: 7 7.651 1.592 0.944 0.603 0.833 0.667 N 1.099 7 residues pruned to eliminate duplicates Z: 35 19.024 2.120 0.470 0.493 0.824 0.500 CB 1.281 35 residues pruned to eliminate duplicates Z: 10 6.776 2.238 0.475 0.321 0.667 0.333 CB 1.250 10 residues pruned to eliminate duplicates Z: 13 22.234 2.014 0.639 0.844 0.917 0.833 N 1.578 13 residues pruned to eliminate duplicates Z: 15 10.483 1.662 0.789 0.795 0.857 0.571 CB 0.849 13 residues pruned to eliminate duplicates Z: 17 13.741 1.664 0.519 0.837 0.938 0.812 CB 1.085 17 residues pruned to eliminate duplicates Z: 11 3.096 1.691 0.471 0.289 0.700 0.100 CB 0.713 Z: 8 12.876 2.077 0.546 0.648 1.000 0.571 CB 1.320 Z: 15 12.657 1.670 0.420 0.899 0.929 0.857 CB 1.098 15 residues pruned to eliminate duplicates Z: 18 16.613 2.015 0.623 0.503 0.941 0.824 CB 1.305 18 residues pruned to eliminate duplicates Z: 10 17.252 1.974 0.916 0.754 0.889 0.667 CB 1.364 10 residues pruned to eliminate duplicates Z: 8 15.522 2.283 0.528 0.602 1.000 0.857 CB 1.526 10 residues pruned to eliminate duplicates Z: 19 12.568 1.646 0.544 0.820 0.889 0.611 CB 0.994 17 residues pruned to eliminate duplicates Z: 25 13.324 1.930 0.583 0.340 0.833 0.458 CB 1.272 17 residues pruned to eliminate duplicates Z: 6 3.767 1.934 -0.127 0.366 0.800 0.400 CB 1.440 Z: 17 4.426 1.651 0.011 0.368 0.688 0.250 CB 1.110 Z: 8 6.535 1.588 0.493 0.705 0.857 0.714 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 8.803 1.871 0.754 0.706 0.833 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 8 4.781 1.745 0.739 0.476 0.714 0.714 CB 0.854 7 residues pruned to eliminate duplicates Z: 12 13.970 1.793 0.611 0.881 0.909 0.818 CB 1.161 12 residues pruned to eliminate duplicates Z: 18 16.313 1.977 0.721 0.529 1.000 0.647 CB 1.130 18 residues pruned to eliminate duplicates Z: 11 10.516 2.061 0.111 0.540 0.900 0.600 CB 1.552 Z: 7 8.700 1.932 0.399 0.424 0.833 0.667 N 1.707 Z: 14 19.667 2.138 0.493 0.689 0.923 0.846 CB 1.557 14 residues pruned to eliminate duplicates Z: 8 7.157 1.914 0.492 0.529 0.857 0.571 CB 1.074 Z: 7 10.963 1.891 0.714 0.873 0.833 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 6.712 1.561 0.830 0.635 0.750 0.625 CB 0.976 Z: 18 22.955 1.987 0.816 0.827 0.941 0.588 CB 1.236 18 residues pruned to eliminate duplicates Z: 8 7.336 1.279 0.920 0.724 0.857 0.571 O 1.076 Z: 9 4.614 1.619 0.596 0.520 0.750 0.625 CB 0.826 Z: 6 4.798 1.627 0.281 0.539 0.800 0.400 N 1.238 5 residues pruned to eliminate duplicates Z: 9 6.533 1.896 0.022 0.545 0.875 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 9 14.821 1.883 0.470 0.814 1.000 0.875 CB 1.440 24 residues pruned to eliminate duplicates Z: 17 15.652 1.918 0.608 0.876 0.938 0.750 CB 0.983 17 residues pruned to eliminate duplicates Z: 7 3.786 1.651 0.378 0.389 0.833 0.667 CB 0.917 Z: 16 16.247 1.946 0.648 0.587 1.000 0.800 CB 1.203 15 residues pruned to eliminate duplicates Z: 6 3.868 1.756 0.480 0.286 0.600 0.600 O 1.411 Z: 13 13.311 1.896 0.584 0.379 1.000 0.667 CB 1.456 11 residues pruned to eliminate duplicates Z: 14 4.142 1.791 0.122 0.290 0.615 0.231 CB 1.176 14 residues pruned to eliminate duplicates Z: 12 11.584 1.856 0.458 0.711 0.818 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 8 3.550 1.478 0.119 0.376 1.000 0.429 CB 0.927 Z: 17 19.737 1.959 0.498 0.835 0.938 0.625 CB 1.343 17 residues pruned to eliminate duplicates 6 1.866 1.187 0.283 0.394 0.600 0.400 CA 1.022 ? Z: 6 2.683 1.362 0.236 0.465 1.000 0.800 CB 0.738 Z: 17 11.842 1.999 0.233 0.784 0.938 0.625 CB 0.998 17 residues pruned to eliminate duplicates Z: 10 8.547 1.609 0.558 0.719 0.889 0.556 CB 1.049 9 residues pruned to eliminate duplicates Z: 8 6.176 1.668 0.676 0.443 0.714 0.714 N 1.240 9 residues pruned to eliminate duplicates Z: 6 5.689 1.634 0.468 0.641 0.800 0.600 N 1.162 Z: 6 4.667 2.106 -0.009 0.475 0.800 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 5.003 1.769 0.752 0.863 1.000 0.833 CB 0.484 Z: 9 6.572 1.694 0.144 0.520 0.875 0.625 O 1.344 Z: 14 21.651 1.940 0.734 0.862 0.923 0.615 N 1.419 14 residues pruned to eliminate duplicates Z: 11 10.121 1.710 0.578 0.774 1.000 0.500 CB 0.931 6 residues pruned to eliminate duplicates Z: 7 6.677 1.742 0.480 0.392 0.833 0.667 CB 1.422 Z: 26 21.080 2.112 0.502 0.668 0.880 0.640 CB 1.293 26 residues pruned to eliminate duplicates Z: 21 13.171 1.895 0.490 0.425 0.900 0.450 CB 1.253 22 residues pruned to eliminate duplicates Z: 7 5.267 1.366 0.092 0.726 1.000 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 10.419 1.985 0.446 0.862 1.000 1.000 CB 1.088 Z: 12 14.195 2.021 0.563 0.763 1.000 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 21 6.151 1.773 0.512 0.295 0.700 0.400 CB 0.922 21 residues pruned to eliminate duplicates Z: 9 14.335 1.866 0.522 0.814 1.000 0.500 CB 1.357 8 residues pruned to eliminate duplicates Z: 7 3.275 1.711 0.873 0.470 0.500 0.500 CB 0.860 Z: 9 9.056 1.949 0.508 0.500 0.875 0.375 CB 1.245 Z: 9 6.880 1.545 0.326 0.558 1.000 0.750 CB 1.122 Z: 8 9.437 1.853 0.646 0.703 0.857 0.714 CB 1.134 Z: 17 15.099 1.937 0.505 0.523 0.875 0.625 CB 1.446 17 residues pruned to eliminate duplicates Z: 6 6.449 1.566 0.675 0.712 1.000 0.600 CB 0.908 6 residues pruned to eliminate duplicates Z: 12 6.517 1.663 0.208 0.473 0.818 0.455 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 10.659 1.628 0.370 0.838 1.000 0.778 N 1.190 Z: 9 6.896 1.836 0.146 0.545 0.875 0.500 CB 1.267 Z: 18 18.020 1.690 0.489 0.873 0.941 0.882 CA 1.344 25 residues pruned to eliminate duplicates Z: 10 8.705 1.649 0.398 0.774 0.778 0.667 CB 1.270 Z: 12 6.204 1.487 0.552 0.441 0.818 0.636 CB 1.053 Z: 17 22.792 1.971 0.993 0.871 1.000 0.750 CB 1.058 17 residues pruned to eliminate duplicates Z: 9 6.242 1.453 0.499 0.760 1.000 0.625 CB 0.804 Z: 8 3.992 1.693 -0.151 0.628 0.857 0.714 CB 1.086 Z: 6 8.564 2.044 1.077 0.541 0.800 0.200 CB 1.083 Z: 9 5.942 1.504 0.202 0.487 1.000 0.625 N 1.177 9 residues pruned to eliminate duplicates Z: 10 11.853 1.652 0.314 0.869 1.000 0.778 O 1.329 8 residues pruned to eliminate duplicates Z: 8 11.991 1.793 0.848 0.859 0.857 0.714 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 2.300 1.780 0.464 0.839 0.800 0.600 CB 0.369 Z: 18 20.235 1.909 0.784 0.784 0.882 0.706 CB 1.272 18 residues pruned to eliminate duplicates Z: 7 8.397 1.686 0.546 0.800 1.000 0.667 CB 1.011 8 residues pruned to eliminate duplicates Z: 10 5.468 1.689 0.469 0.333 0.778 0.667 CB 1.133 10 residues pruned to eliminate duplicates Z: 8 7.842 1.389 0.829 0.777 0.857 0.714 CB 1.066 7 residues pruned to eliminate duplicates Z: 11 3.479 1.575 0.329 0.255 0.700 0.200 CB 0.996 11 residues pruned to eliminate duplicates Z: 11 8.830 1.685 0.700 0.643 0.800 0.600 CB 1.066 Z: 10 7.052 1.665 0.244 0.604 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 8 3.162 1.466 0.532 0.273 0.571 0.286 CB 1.204 Z: 11 7.231 1.505 0.203 0.764 1.000 0.600 CB 0.999 Z: 15 9.672 1.599 0.255 0.771 0.786 0.500 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 3.133 1.677 0.495 0.447 0.800 0.400 CB 0.738 Z: 8 4.420 1.691 0.099 0.504 0.857 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 22 25.010 2.003 0.866 0.839 0.905 0.714 CB 1.205 22 residues pruned to eliminate duplicates Z: 7 9.698 1.974 0.539 0.829 0.667 0.667 N 1.472 7 residues pruned to eliminate duplicates Z: 7 5.466 1.911 0.589 0.431 0.833 0.667 CB 0.947 Z: 13 25.822 2.066 0.637 0.791 1.000 0.833 CB 1.707 13 residues pruned to eliminate duplicates Z: 9 5.830 1.512 0.542 0.380 0.750 0.250 CA 1.340 Z: 6 2.424 1.828 0.462 0.574 0.600 0.400 CB 0.629 6 residues pruned to eliminate duplicates Z: 16 14.416 1.778 0.751 0.791 0.867 0.600 CB 1.068 18 residues pruned to eliminate duplicates Z: 9 5.246 1.356 0.302 0.815 0.875 0.500 CB 0.913 9 residues pruned to eliminate duplicates Z: 12 6.392 1.493 0.055 0.479 1.000 0.364 CB 1.251 9 residues pruned to eliminate duplicates Z: 10 3.218 1.701 0.255 0.845 1.000 0.889 CB 0.374 12 residues pruned to eliminate duplicates Z: 11 15.529 1.743 0.576 0.849 1.000 0.800 O 1.326 8 residues pruned to eliminate duplicates Z: 8 5.998 1.525 0.213 0.712 1.000 0.714 CB 1.011 8 residues pruned to eliminate duplicates Z: 8 6.794 1.549 0.349 0.548 1.000 0.571 N 1.173 Z: 6 2.268 1.533 0.264 0.265 0.600 0.400 N 1.141 Z: 6 3.669 1.410 0.137 0.771 0.800 0.600 O 1.006 6 residues pruned to eliminate duplicates Z: 17 16.499 1.956 0.866 0.666 0.875 0.688 CB 1.108 17 residues pruned to eliminate duplicates Z: 6 2.209 1.557 0.526 0.100 0.600 0.200 CB 1.155 Z: 8 8.683 1.628 0.718 0.675 0.714 0.429 O 1.397 Z: 12 8.970 1.731 0.289 0.780 0.909 0.727 CB 1.042 12 residues pruned to eliminate duplicates 7 1.108 1.534 0.583 0.753 0.667 0.667 CB 0.223 ? Z: 9 5.597 1.628 0.299 0.492 0.875 0.500 CB 1.078 Z: 7 2.393 1.461 0.865 0.281 0.667 0.333 CB 0.688 Z: 10 8.501 1.659 0.485 0.735 0.778 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 16 10.114 1.994 0.394 0.448 0.867 0.600 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 7.141 1.642 -0.036 0.759 0.900 0.700 O 1.258 11 residues pruned to eliminate duplicates Z: 11 22.541 2.014 0.531 0.892 1.000 0.900 CB 1.661 11 residues pruned to eliminate duplicates Z: 17 13.873 1.983 0.355 0.830 0.938 0.688 CB 1.035 17 residues pruned to eliminate duplicates Z: 6 5.697 1.904 0.229 0.568 0.800 0.400 CB 1.274 Z: 11 9.631 1.586 0.382 0.796 0.900 0.600 CB 1.192 14 residues pruned to eliminate duplicates Z: 6 3.900 1.437 0.212 0.651 1.000 0.400 CB 0.870 Z: 6 3.738 1.728 0.480 0.368 0.600 0.400 N 1.255 Z: 17 13.070 1.662 0.453 0.849 0.875 0.688 CB 1.146 17 residues pruned to eliminate duplicates Z: 22 17.575 2.088 0.640 0.529 0.810 0.571 CB 1.345 15 residues pruned to eliminate duplicates Z: 8 4.826 1.606 0.615 0.519 0.857 0.714 CB 0.805 8 residues pruned to eliminate duplicates Z: 12 12.078 1.911 0.832 0.530 0.727 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 11 16.187 1.945 0.351 0.868 1.000 1.000 CA 1.424 11 residues pruned to eliminate duplicates Z: 8 7.667 1.606 0.368 0.647 1.000 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 16 17.012 1.756 0.485 0.881 1.000 0.800 CB 1.219 16 residues pruned to eliminate duplicates Z: 16 5.278 1.636 0.504 0.310 0.733 0.333 CB 0.931 6 1.655 1.284 0.148 0.329 0.800 0.400 CB 0.757 ? 6 1.775 1.637 0.003 0.345 0.600 0.400 CB 0.955 ? Z: 7 2.925 1.483 0.421 0.229 0.667 0.500 O 1.166 7 residues pruned to eliminate duplicates Z: 6 3.358 1.171 0.824 0.645 1.000 0.600 CB 0.614 Z: 8 3.437 1.420 0.632 0.308 0.714 0.571 CB 0.970 Z: 8 5.801 1.531 -0.003 0.881 1.000 0.714 O 1.040 8 residues pruned to eliminate duplicates Z: 11 14.810 1.718 0.616 0.799 1.000 0.600 CB 1.299 12 residues pruned to eliminate duplicates Z: 16 13.631 1.909 0.577 0.430 0.933 0.667 CB 1.348 17 residues pruned to eliminate duplicates Z: 10 7.754 1.730 0.299 0.339 1.000 0.444 CB 1.370 9 residues pruned to eliminate duplicates Z: 6 3.956 1.352 0.137 0.644 1.000 0.600 N 1.005 Z: 6 6.347 1.819 0.071 0.812 1.000 1.000 CB 1.110 Z: 11 5.103 1.547 0.851 0.229 0.700 0.300 N 1.103 Z: 6 7.714 1.946 0.032 0.769 1.000 0.600 N 1.354 6 residues pruned to eliminate duplicates Z: 8 4.137 1.698 0.694 0.825 0.857 0.714 CB 0.479 14 residues pruned to eliminate duplicates Z: 7 5.407 1.611 0.923 0.313 1.000 0.333 N 0.876 6 1.901 1.907 -0.047 0.764 1.000 0.600 CB 0.370 ? Z: 7 8.034 1.835 0.139 0.769 1.000 0.667 CB 1.237 6 1.079 1.484 0.239 0.106 0.600 0.400 CB 0.721 ? Z: 8 9.668 1.816 0.113 0.821 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 7 6.154 1.783 0.576 0.456 0.833 0.500 CB 1.123 3 residues pruned to eliminate duplicates Z: 6 3.256 1.639 0.766 0.295 0.600 0.600 CB 1.054 Z: 20 15.456 1.833 0.851 0.674 0.789 0.526 CB 1.127 20 residues pruned to eliminate duplicates Z: 6 4.028 1.584 0.196 0.521 0.800 0.400 N 1.164 Z: 6 3.127 1.364 0.528 0.481 0.800 0.600 N 0.855 Z: 11 3.734 1.633 0.227 0.307 0.600 0.300 CB 1.217 Z: 10 8.424 1.699 0.425 0.601 0.889 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 7.844 1.765 0.426 0.571 1.000 0.833 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 4.463 1.576 0.599 0.262 0.636 0.455 CB 1.100 12 residues pruned to eliminate duplicates 6 1.843 1.463 0.224 0.780 0.800 0.200 CB 0.449 ? 7 1.797 1.341 0.036 0.456 0.667 0.500 CB 0.828 ? Z: 9 2.937 1.460 0.192 0.378 0.750 0.625 CB 0.906 Z: 9 3.931 1.502 0.324 0.645 0.875 0.750 N 0.697 6 residues pruned to eliminate duplicates Z: 10 10.721 1.570 0.625 0.798 1.000 0.667 N 1.079 Z: 9 6.079 1.464 0.628 0.822 0.750 0.500 CB 0.909 9 residues pruned to eliminate duplicates Z: 7 2.905 1.684 -0.242 0.377 0.833 0.167 CB 1.271 Z: 11 6.281 1.407 0.648 0.669 0.900 0.500 CB 0.814 Z: 14 5.648 1.625 0.411 0.403 0.846 0.462 CB 0.895 Z: 12 19.408 1.877 0.757 0.837 1.000 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 17 12.809 1.815 0.911 0.548 0.875 0.562 CB 1.007 17 residues pruned to eliminate duplicates Z: 11 10.022 1.786 0.355 0.560 0.900 0.600 CB 1.373 21 residues pruned to eliminate duplicates Z: 8 4.921 1.732 0.518 0.483 0.714 0.571 CB 1.008 8 residues pruned to eliminate duplicates Z: 6 5.595 1.636 0.642 0.377 0.800 0.600 CA 1.328 Z: 6 3.978 1.566 0.709 0.290 0.800 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 10 2.977 1.851 0.459 0.266 0.667 0.556 CB 0.719 Z: 12 8.024 1.634 0.144 0.664 1.000 0.727 CB 1.112 12 residues pruned to eliminate duplicates Z: 6 3.294 1.464 0.180 0.639 1.000 0.400 N 0.749 Z: 7 5.192 1.597 0.060 0.766 0.833 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 15 14.324 1.977 0.520 0.463 1.000 0.786 CB 1.323 15 residues pruned to eliminate duplicates Z: 8 7.813 1.635 0.642 0.545 0.857 0.286 CB 1.227 7 residues pruned to eliminate duplicates Z: 6 3.806 1.517 0.570 0.570 0.600 0.400 CB 1.113 Z: 6 6.887 1.621 0.324 0.610 1.000 0.800 CB 1.292 Z: 8 4.665 1.806 0.288 0.482 0.857 0.714 CB 0.901 3 residues pruned to eliminate duplicates Z: 8 2.259 1.460 0.427 0.247 0.714 0.429 N 0.768 Z: 6 2.828 1.237 0.588 0.477 0.800 0.600 CB 0.824 Z: 19 12.881 1.856 0.440 0.358 0.944 0.500 CB 1.402 18 residues pruned to eliminate duplicates Z: 6 5.350 1.544 0.637 0.625 1.000 0.400 CB 0.841 5 residues pruned to eliminate duplicates Z: 8 5.297 1.456 0.823 0.571 0.714 0.714 CA 0.986 7 residues pruned to eliminate duplicates Z: 7 3.240 1.185 0.966 0.413 0.833 0.500 CB 0.747 Z: 9 3.987 1.780 0.166 0.462 0.875 0.250 CB 0.806 8 residues pruned to eliminate duplicates Z: 15 8.969 2.052 0.283 0.386 0.857 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 4.123 1.828 0.321 0.347 0.667 0.333 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 10.573 1.959 0.696 0.692 0.833 0.833 N 1.308 7 residues pruned to eliminate duplicates Z: 8 6.819 1.577 0.022 0.848 1.000 1.000 CB 1.186 Z: 9 5.540 1.605 0.494 0.783 1.000 0.750 CB 0.637 7 residues pruned to eliminate duplicates Z: 9 3.771 1.523 0.165 0.435 0.875 0.625 CB 0.918 Z: 11 5.433 1.546 0.362 0.349 0.800 0.600 N 1.201 Z: 9 3.580 1.519 -0.010 0.332 0.875 0.375 N 1.155 6 1.810 1.471 0.167 0.100 0.800 0.400 CB 0.982 ? Z: 10 8.000 1.829 0.255 0.595 0.889 0.444 CB 1.193 4 residues pruned to eliminate duplicates Z: 14 4.176 1.425 0.492 0.427 0.615 0.462 N 0.955 13 residues pruned to eliminate duplicates Z: 6 2.758 1.237 0.452 0.439 0.800 0.400 N 0.914 Z: 8 7.150 1.501 0.529 0.750 0.857 0.714 O 1.099 8 residues pruned to eliminate duplicates Z: 9 5.063 1.604 -0.077 0.515 1.000 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 2.684 1.486 0.544 0.716 0.875 0.625 CB 0.389 Z: 12 12.449 1.635 0.857 0.725 0.818 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 13 9.340 1.588 0.356 0.636 0.917 0.750 CB 1.204 13 residues pruned to eliminate duplicates Z: 6 6.329 1.667 0.449 0.423 1.000 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 6 5.090 1.674 0.596 0.293 0.800 0.800 O 1.342 Z: 9 5.834 1.702 0.386 0.327 0.875 0.500 N 1.209 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.047 1.603 0.261 0.439 1.000 0.400 O 1.189 Z: 8 4.977 1.449 0.449 0.428 1.000 0.571 N 0.965 8 residues pruned to eliminate duplicates Z: 6 8.804 1.770 0.618 0.403 1.000 1.000 CB 1.522 7 residues pruned to eliminate duplicates Z: 6 4.626 1.597 -0.172 0.803 1.000 0.600 CB 1.201 6 residues pruned to eliminate duplicates Z: 12 11.882 1.721 0.251 0.867 1.000 0.818 CB 1.218 13 residues pruned to eliminate duplicates Z: 11 5.977 1.587 -0.033 0.785 0.800 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 15 9.874 1.564 0.426 0.726 0.929 0.571 CB 1.040 14 residues pruned to eliminate duplicates Z: 13 10.541 1.640 0.307 0.841 0.917 0.833 CB 1.155 13 residues pruned to eliminate duplicates Z: 6 7.779 1.763 0.753 0.564 1.000 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 8 10.140 1.801 0.470 0.723 0.857 0.714 CB 1.381 8 residues pruned to eliminate duplicates Z: 9 6.627 1.620 0.548 0.577 0.750 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 10 12.607 1.723 0.714 0.833 1.000 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 8 7.414 1.698 0.619 0.598 0.857 0.429 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 8.294 1.775 0.921 0.703 0.800 0.800 CB 1.130 6 residues pruned to eliminate duplicates 6 1.415 1.417 -0.160 0.482 0.800 0.600 CB 0.677 ? Z: 7 5.609 1.634 0.395 0.603 1.000 0.500 CB 0.910 6 residues pruned to eliminate duplicates 6 1.583 1.341 0.789 0.529 0.400 0.200 CB 0.717 ? Z: 6 2.072 1.564 0.496 0.100 0.600 0.200 CB 1.100 6 1.961 1.302 0.406 0.298 0.600 0.200 N 1.000 ? Z: 7 9.209 1.658 0.709 0.789 1.000 0.667 CB 1.029 Z: 6 6.408 2.046 0.393 0.733 0.800 0.600 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 7.485 1.881 0.640 0.763 1.000 0.500 CB 0.784 6 residues pruned to eliminate duplicates Z: 7 9.321 2.003 0.666 0.832 1.000 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 7 9.648 2.039 0.797 0.777 1.000 0.667 CB 0.842 7 residues pruned to eliminate duplicates 6 0.963 1.473 0.546 0.219 0.400 0.200 N 0.658 ? Z: 13 8.320 1.654 0.501 0.604 0.833 0.500 N 1.052 19 residues pruned to eliminate duplicates Z: 12 10.086 1.601 0.482 0.657 0.909 0.545 N 1.218 15 residues pruned to eliminate duplicates Z: 10 10.189 1.760 0.544 0.704 0.889 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 7.250 1.853 0.187 0.523 0.800 0.200 CB 1.273 11 residues pruned to eliminate duplicates Z: 12 11.406 1.848 0.507 0.600 0.818 0.273 N 1.372 12 residues pruned to eliminate duplicates Z: 14 11.353 1.759 0.578 0.499 0.923 0.231 CB 1.229 14 residues pruned to eliminate duplicates Z: 14 9.474 1.787 0.434 0.471 0.769 0.154 N 1.373 13 residues pruned to eliminate duplicates Z: 9 11.014 1.787 0.683 0.746 0.875 0.750 CB 1.187 13 residues pruned to eliminate duplicates Z: 11 14.728 1.712 0.783 0.846 0.900 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 8 5.283 1.662 0.527 0.486 0.714 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 14 11.885 1.793 0.409 0.633 0.923 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 12 11.444 1.819 0.376 0.680 0.909 0.455 CB 1.285 12 residues pruned to eliminate duplicates Z: 11 11.609 1.815 0.412 0.732 0.900 0.600 CA 1.292 11 residues pruned to eliminate duplicates Z: 11 13.326 1.909 0.495 0.769 0.900 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 9.112 1.959 0.277 0.707 0.875 0.750 CA 1.220 9 residues pruned to eliminate duplicates Z: 12 13.929 1.856 0.506 0.727 1.000 0.636 CB 1.224 12 residues pruned to eliminate duplicates Z: 16 15.635 1.759 0.624 0.711 1.000 0.533 CB 1.167 16 residues pruned to eliminate duplicates Z: 18 12.428 1.638 0.613 0.707 0.882 0.647 CB 1.071 18 residues pruned to eliminate duplicates Z: 15 16.735 1.777 0.509 0.774 1.000 0.643 N 1.309 15 residues pruned to eliminate duplicates Z: 18 16.225 1.712 0.658 0.679 0.941 0.706 CB 1.249 18 residues pruned to eliminate duplicates Z: 7 3.152 1.541 0.416 0.309 0.833 0.667 CB 0.875 7 residues pruned to eliminate duplicates Z: 6 7.540 1.652 0.662 0.405 1.000 0.800 CB 1.358 6 residues pruned to eliminate duplicates Z: 6 6.149 1.677 0.519 0.634 0.800 0.600 N 1.190 5 residues pruned to eliminate duplicates Z: 10 17.253 1.869 0.583 0.775 1.000 0.778 N 1.525 10 residues pruned to eliminate duplicates Z: 10 10.034 1.738 0.511 0.756 0.778 0.667 N 1.304 10 residues pruned to eliminate duplicates Z: 14 9.011 1.756 0.355 0.488 0.846 0.385 N 1.256 14 residues pruned to eliminate duplicates Z: 12 11.515 1.781 0.414 0.612 0.909 0.545 N 1.363 12 residues pruned to eliminate duplicates Z: 13 9.587 1.732 0.586 0.539 0.833 0.417 N 1.164 13 residues pruned to eliminate duplicates Z: 14 10.760 1.778 0.464 0.527 0.846 0.462 N 1.319 14 residues pruned to eliminate duplicates Z: 12 4.681 1.806 0.312 0.316 0.636 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 9 4.630 1.719 0.422 0.531 0.750 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 15 11.530 1.971 0.644 0.627 0.929 0.571 CB 0.908 15 residues pruned to eliminate duplicates Z: 11 9.607 2.004 0.525 0.577 0.900 0.700 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 13.667 2.172 0.804 0.779 1.000 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 12 12.237 1.947 1.061 0.749 0.909 0.364 CB 0.809 12 residues pruned to eliminate duplicates Z: 17 31.832 2.026 0.986 0.881 1.000 0.812 CB 1.433 17 residues pruned to eliminate duplicates Z: 19 23.234 2.029 0.806 0.862 1.000 0.667 CB 1.098 18 residues pruned to eliminate duplicates Z: 21 22.372 2.037 0.681 0.862 0.950 0.750 CB 1.129 21 residues pruned to eliminate duplicates Z: 18 20.505 2.125 0.610 0.742 0.941 0.529 CB 1.244 19 residues pruned to eliminate duplicates Z: 16 23.379 2.073 0.859 0.882 0.933 0.667 CB 1.214 16 residues pruned to eliminate duplicates Z: 21 17.501 2.050 0.677 0.662 0.850 0.500 CB 1.153 21 residues pruned to eliminate duplicates Z: 17 11.902 1.988 0.721 0.594 0.688 0.562 CB 1.156 16 residues pruned to eliminate duplicates Z: 13 20.675 2.105 1.046 0.861 0.833 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 21 15.445 1.858 0.775 0.548 0.750 0.400 CB 1.333 18 residues pruned to eliminate duplicates Z: 15 22.849 2.053 0.882 0.893 1.000 0.571 CB 1.134 18 residues pruned to eliminate duplicates Z: 17 27.473 1.990 1.020 0.851 0.938 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 18 22.793 2.030 0.866 0.840 0.941 0.765 CB 1.158 18 residues pruned to eliminate duplicates Z: 16 15.097 1.862 0.913 0.536 0.733 0.400 CB 1.441 16 residues pruned to eliminate duplicates Z: 7 8.347 1.844 0.346 0.741 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 10 8.720 1.709 0.198 0.646 1.000 0.667 CB 1.239 8 residues pruned to eliminate duplicates Z: 8 4.238 1.412 0.564 0.400 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 11 8.286 1.723 0.373 0.570 0.800 0.500 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 4.250 1.431 0.331 0.404 1.000 0.800 CB 1.104 6 residues pruned to eliminate duplicates Z: 9 10.325 1.721 0.662 0.653 1.000 0.625 CB 1.106 10 residues pruned to eliminate duplicates Z: 6 3.226 1.396 0.616 0.296 1.000 0.200 CB 0.803 4 residues pruned to eliminate duplicates Z: 7 5.506 1.678 0.017 0.861 1.000 0.667 CB 0.968 7 residues pruned to eliminate duplicates Z: 17 9.073 1.568 0.455 0.749 1.000 0.688 CB 0.796 17 residues pruned to eliminate duplicates Z: 9 5.486 1.639 0.165 0.459 1.000 0.625 N 1.059 9 residues pruned to eliminate duplicates Z: 10 7.130 1.549 0.487 0.606 0.889 0.556 N 1.049 10 residues pruned to eliminate duplicates Z: 15 12.320 1.802 0.318 0.844 0.929 0.714 CB 1.111 15 residues pruned to eliminate duplicates Z: 19 15.364 1.796 0.473 0.742 0.889 0.667 CB 1.240 19 residues pruned to eliminate duplicates Z: 20 13.395 1.685 0.470 0.691 0.947 0.684 CB 1.099 20 residues pruned to eliminate duplicates Z: 19 14.494 1.731 0.592 0.712 0.833 0.500 CB 1.228 21 residues pruned to eliminate duplicates Z: 15 9.027 1.617 0.568 0.780 1.000 0.643 CB 0.743 15 residues pruned to eliminate duplicates Z: 16 11.940 1.773 0.724 0.757 0.800 0.467 CB 1.003 16 residues pruned to eliminate duplicates Z: 18 9.248 1.645 0.740 0.620 0.765 0.471 CB 0.915 18 residues pruned to eliminate duplicates Z: 17 13.089 1.745 0.616 0.738 0.812 0.625 CB 1.154 17 residues pruned to eliminate duplicates Z: 20 15.031 1.767 0.514 0.779 0.895 0.632 CB 1.127 20 residues pruned to eliminate duplicates Z: 15 13.828 1.818 0.662 0.732 0.786 0.571 CB 1.264 15 residues pruned to eliminate duplicates Z: 19 10.026 1.642 0.682 0.551 0.833 0.278 CB 0.976 19 residues pruned to eliminate duplicates Z: 18 15.177 1.770 0.706 0.762 0.882 0.412 CB 1.095 18 residues pruned to eliminate duplicates Z: 19 19.206 1.767 0.765 0.831 0.944 0.500 CB 1.155 19 residues pruned to eliminate duplicates Z: 17 14.964 1.758 0.739 0.830 0.875 0.500 CB 1.051 17 residues pruned to eliminate duplicates Z: 18 16.794 1.744 0.688 0.869 0.882 0.588 CB 1.146 17 residues pruned to eliminate duplicates Z: 19 18.076 1.724 0.563 0.830 1.000 0.556 CB 1.189 18 residues pruned to eliminate duplicates Z: 22 15.452 1.685 0.432 0.721 0.905 0.476 CB 1.265 20 residues pruned to eliminate duplicates Z: 21 16.284 1.686 0.710 0.757 0.850 0.450 N 1.182 22 residues pruned to eliminate duplicates Z: 6 3.452 1.628 0.204 0.795 0.800 0.800 CB 0.761 6 residues pruned to eliminate duplicates Z: 8 6.576 1.685 0.373 0.663 1.000 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 7 9.892 1.724 0.523 0.853 1.000 1.000 CB 1.137 8 residues pruned to eliminate duplicates Z: 11 12.904 1.668 0.577 0.824 1.000 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 13 10.029 1.527 0.640 0.718 1.000 0.583 CB 0.950 13 residues pruned to eliminate duplicates Z: 10 9.308 1.626 0.459 0.733 1.000 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 10 7.289 1.627 0.718 0.681 0.778 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 9 5.546 1.641 0.407 0.511 0.750 0.250 N 1.120 Z: 7 4.573 1.480 0.308 0.797 1.000 0.833 N 0.743 8 residues pruned to eliminate duplicates Z: 11 8.740 1.481 0.346 0.832 0.900 0.800 N 1.157 8 residues pruned to eliminate duplicates Z: 9 7.661 1.602 0.142 0.777 1.000 0.750 N 1.159 10 residues pruned to eliminate duplicates Z: 11 6.194 1.516 0.187 0.760 0.800 0.600 N 1.080 11 residues pruned to eliminate duplicates Z: 14 29.193 2.270 0.771 0.724 1.000 0.538 CB 1.646 14 residues pruned to eliminate duplicates Z: 6 8.347 1.877 0.917 0.497 0.800 0.400 N 1.301 6 residues pruned to eliminate duplicates Z: 14 20.448 2.234 0.454 0.704 0.923 0.538 CB 1.571 14 residues pruned to eliminate duplicates Z: 15 22.226 2.185 0.450 0.735 1.000 0.571 CB 1.517 14 residues pruned to eliminate duplicates Z: 11 24.127 2.029 0.829 0.698 1.000 0.500 CB 1.716 11 residues pruned to eliminate duplicates Z: 14 24.004 2.222 0.897 0.669 0.846 0.385 CB 1.597 14 residues pruned to eliminate duplicates Z: 14 25.197 2.227 0.692 0.711 0.923 0.462 CB 1.660 14 residues pruned to eliminate duplicates Z: 14 30.455 2.250 0.838 0.736 1.000 0.615 CB 1.653 15 residues pruned to eliminate duplicates Z: 12 16.492 2.044 0.797 0.733 0.818 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 14 28.354 2.243 0.928 0.710 0.923 0.692 CB 1.628 14 residues pruned to eliminate duplicates Z: 12 15.693 2.041 0.483 0.761 0.909 0.545 CB 1.364 11 residues pruned to eliminate duplicates Z: 6 2.597 1.577 0.138 0.292 0.800 0.600 C 1.020 6 residues pruned to eliminate duplicates Z: 12 9.104 1.602 0.531 0.640 0.818 0.182 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 5.690 1.798 0.409 0.551 0.750 0.250 CB 1.007 9 residues pruned to eliminate duplicates Z: 15 7.518 1.751 0.333 0.573 0.643 0.214 CB 1.248 Z: 7 10.206 1.892 0.726 0.778 0.833 0.667 CB 1.198 40 residues pruned to eliminate duplicates Z: 11 9.697 1.629 0.556 0.671 0.900 0.200 O 1.148 11 residues pruned to eliminate duplicates Z: 12 5.633 1.853 0.316 0.491 0.727 0.273 CB 0.967 12 residues pruned to eliminate duplicates Z: 16 8.194 1.779 0.423 0.536 0.733 0.467 CB 1.100 16 residues pruned to eliminate duplicates Z: 11 9.064 1.893 0.521 0.531 0.900 0.300 CB 1.073 8 residues pruned to eliminate duplicates Z: 14 11.044 1.658 0.548 0.690 0.923 0.615 CB 1.087 15 residues pruned to eliminate duplicates Z: 18 14.647 1.639 0.628 0.768 0.882 0.471 CB 1.190 15 residues pruned to eliminate duplicates Z: 15 10.558 1.701 0.639 0.840 0.857 0.643 CB 0.881 15 residues pruned to eliminate duplicates Z: 13 10.271 1.771 0.889 0.764 0.750 0.667 CB 0.935 13 residues pruned to eliminate duplicates Z: 7 2.471 1.489 0.299 0.220 0.833 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 28 17.774 1.882 0.578 0.567 0.852 0.519 CB 1.267 28 residues pruned to eliminate duplicates Z: 10 6.529 1.804 0.482 0.345 0.778 0.444 CB 1.239 8 residues pruned to eliminate duplicates Z: 14 16.836 1.991 0.350 0.733 0.923 0.615 CB 1.526 14 residues pruned to eliminate duplicates Z: 21 8.705 1.788 0.259 0.347 0.750 0.300 N 1.360 18 residues pruned to eliminate duplicates Z: 14 17.501 2.059 0.404 0.759 0.846 0.769 CB 1.576 14 residues pruned to eliminate duplicates Z: 16 8.372 1.827 0.310 0.437 0.733 0.533 N 1.315 16 residues pruned to eliminate duplicates Z: 14 14.676 2.015 0.244 0.735 0.846 0.846 CA 1.554 14 residues pruned to eliminate duplicates Z: 36 16.380 1.855 0.411 0.543 0.829 0.686 CB 1.223 35 residues pruned to eliminate duplicates Z: 12 18.845 2.120 0.411 0.792 0.909 0.818 CA 1.617 12 residues pruned to eliminate duplicates Z: 14 17.565 2.007 0.426 0.733 0.846 0.615 CB 1.631 14 residues pruned to eliminate duplicates Z: 18 12.304 1.892 0.261 0.654 0.765 0.471 N 1.417 18 residues pruned to eliminate duplicates Z: 16 12.540 1.988 0.220 0.651 0.800 0.667 N 1.449 16 residues pruned to eliminate duplicates Z: 20 17.564 2.009 0.541 0.549 0.842 0.684 CB 1.473 20 residues pruned to eliminate duplicates Z: 12 12.551 2.012 0.340 0.737 0.818 0.636 N 1.387 12 residues pruned to eliminate duplicates Z: 28 21.828 2.035 0.424 0.633 0.889 0.630 CB 1.438 28 residues pruned to eliminate duplicates Z: 33 26.370 1.963 0.639 0.625 0.875 0.625 CB 1.471 37 residues pruned to eliminate duplicates Z: 18 17.702 1.826 0.677 0.674 0.941 0.529 N 1.269 18 residues pruned to eliminate duplicates Z: 23 18.155 1.949 0.682 0.553 0.864 0.636 CB 1.298 23 residues pruned to eliminate duplicates Z: 9 7.916 1.830 0.902 0.265 0.750 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 15 18.489 2.050 0.714 0.563 0.929 0.714 CB 1.424 15 residues pruned to eliminate duplicates Z: 18 16.816 1.893 0.745 0.553 0.941 0.765 CB 1.246 17 residues pruned to eliminate duplicates Z: 6 8.578 1.813 0.774 0.491 0.800 0.200 O 1.504 6 residues pruned to eliminate duplicates Z: 16 15.511 1.965 0.724 0.562 0.933 0.733 CB 1.193 16 residues pruned to eliminate duplicates Z: 17 18.425 1.981 0.813 0.561 1.000 0.688 CB 1.209 17 residues pruned to eliminate duplicates Z: 18 17.143 1.979 0.592 0.533 1.000 0.706 CB 1.277 16 residues pruned to eliminate duplicates Z: 6 3.703 1.514 0.648 0.345 0.800 0.600 N 0.983 6 residues pruned to eliminate duplicates Z: 17 18.135 2.002 0.811 0.571 1.000 0.812 CB 1.168 17 residues pruned to eliminate duplicates Z: 16 17.158 2.012 0.679 0.563 0.933 0.733 CB 1.322 16 residues pruned to eliminate duplicates Z: 18 15.304 2.009 0.480 0.547 1.000 0.706 CB 1.193 18 residues pruned to eliminate duplicates Z: 19 16.165 1.980 0.706 0.526 0.889 0.778 CB 1.237 19 residues pruned to eliminate duplicates Z: 18 15.335 1.987 0.548 0.530 1.000 0.706 CB 1.174 18 residues pruned to eliminate duplicates Z: 6 3.924 1.642 0.197 0.396 1.000 0.400 CA 0.997 5 residues pruned to eliminate duplicates Z: 7 5.049 1.649 0.490 0.476 1.000 0.667 CA 0.860 7 residues pruned to eliminate duplicates Z: 12 8.555 1.912 0.425 0.503 0.818 0.273 CB 1.154 11 residues pruned to eliminate duplicates Z: 11 8.028 1.714 0.610 0.700 0.900 0.500 CB 0.852 11 residues pruned to eliminate duplicates Z: 12 8.898 1.958 0.399 0.472 0.909 0.273 CB 1.108 12 residues pruned to eliminate duplicates Z: 11 10.379 1.968 0.420 0.620 0.900 0.200 CB 1.166 11 residues pruned to eliminate duplicates Z: 23 11.345 1.913 0.354 0.465 0.864 0.318 CB 1.119 23 residues pruned to eliminate duplicates Z: 11 10.270 1.961 0.265 0.587 1.000 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 12 9.995 1.983 0.407 0.532 0.909 0.273 CB 1.151 12 residues pruned to eliminate duplicates Z: 20 11.366 2.020 0.161 0.479 1.000 0.421 CB 1.136 20 residues pruned to eliminate duplicates Z: 16 9.517 1.836 0.314 0.329 0.867 0.400 CB 1.418 18 residues pruned to eliminate duplicates Z: 9 6.928 1.689 0.475 0.495 0.750 0.125 O 1.318 9 residues pruned to eliminate duplicates Z: 29 10.255 1.859 0.286 0.399 0.786 0.429 CB 1.147 29 residues pruned to eliminate duplicates Z: 12 6.594 1.824 0.435 0.295 0.727 0.273 CB 1.314 12 residues pruned to eliminate duplicates Z: 19 6.558 1.953 0.132 0.418 0.722 0.389 CB 1.055 19 residues pruned to eliminate duplicates Z: 20 8.549 2.007 0.150 0.501 0.684 0.474 CB 1.241 20 residues pruned to eliminate duplicates Z: 19 8.468 1.917 0.311 0.489 0.722 0.500 CB 1.112 19 residues pruned to eliminate duplicates Z: 24 16.612 2.059 0.506 0.591 0.826 0.565 CB 1.239 24 residues pruned to eliminate duplicates Z: 40 19.110 2.040 0.372 0.528 0.872 0.513 CB 1.220 40 residues pruned to eliminate duplicates Z: 23 13.206 2.032 0.286 0.671 0.818 0.545 CB 1.124 23 residues pruned to eliminate duplicates Z: 38 23.808 2.103 0.518 0.545 0.892 0.595 CB 1.315 38 residues pruned to eliminate duplicates Z: 55 22.044 1.977 0.464 0.480 0.870 0.481 CB 1.215 55 residues pruned to eliminate duplicates Z: 28 19.700 2.121 0.500 0.589 0.852 0.593 CB 1.284 28 residues pruned to eliminate duplicates Z: 22 15.497 2.024 0.351 0.652 0.810 0.571 CB 1.326 22 residues pruned to eliminate duplicates Z: 31 20.882 2.124 0.525 0.537 0.833 0.533 CB 1.362 31 residues pruned to eliminate duplicates Z: 29 20.573 2.109 0.474 0.635 0.893 0.607 CB 1.234 29 residues pruned to eliminate duplicates Z: 30 20.704 2.093 0.540 0.587 0.862 0.586 CB 1.272 30 residues pruned to eliminate duplicates Z: 49 21.787 1.992 0.493 0.445 0.854 0.479 CB 1.311 49 residues pruned to eliminate duplicates Z: 55 23.803 1.997 0.475 0.497 0.852 0.593 CB 1.294 55 residues pruned to eliminate duplicates Z: 32 20.600 2.093 0.581 0.565 0.839 0.548 CB 1.251 32 residues pruned to eliminate duplicates Z: 31 20.772 2.081 0.491 0.549 0.900 0.533 CB 1.294 32 residues pruned to eliminate duplicates Z: 27 20.008 2.153 0.445 0.619 0.885 0.538 CB 1.275 27 residues pruned to eliminate duplicates Z: 42 21.503 2.051 0.532 0.500 0.902 0.537 CB 1.185 42 residues pruned to eliminate duplicates Z: 34 20.086 2.092 0.479 0.559 0.848 0.485 CB 1.258 34 residues pruned to eliminate duplicates Z: 36 17.099 2.025 0.544 0.478 0.771 0.457 CB 1.225 36 residues pruned to eliminate duplicates Z: 33 18.795 2.088 0.552 0.542 0.812 0.406 CB 1.211 33 residues pruned to eliminate duplicates Z: 48 21.241 2.103 0.416 0.447 0.851 0.511 CB 1.290 48 residues pruned to eliminate duplicates Z: 30 19.499 2.116 0.567 0.547 0.828 0.483 CB 1.260 30 residues pruned to eliminate duplicates Z: 27 20.951 2.160 0.444 0.604 0.923 0.500 CB 1.293 27 residues pruned to eliminate duplicates Z: 28 19.893 2.129 0.480 0.571 0.889 0.556 CB 1.276 28 residues pruned to eliminate duplicates Z: 36 21.691 2.138 0.500 0.525 0.914 0.543 CB 1.220 36 residues pruned to eliminate duplicates Z: 37 21.290 2.136 0.461 0.483 0.917 0.639 CB 1.262 38 residues pruned to eliminate duplicates Z: 9 8.802 1.897 0.397 0.450 0.875 0.375 CA 1.413 9 residues pruned to eliminate duplicates Z: 12 5.394 2.228 0.138 0.149 0.727 0.364 CB 1.360 12 residues pruned to eliminate duplicates Z: 11 6.446 2.320 0.139 0.184 0.700 0.400 CB 1.612 11 residues pruned to eliminate duplicates Z: 15 6.540 2.012 0.322 0.328 0.786 0.571 CB 1.011 15 residues pruned to eliminate duplicates Z: 12 6.392 2.096 0.427 0.246 0.818 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 17 14.188 2.286 0.389 0.346 0.875 0.500 CB 1.509 17 residues pruned to eliminate duplicates Z: 11 7.462 2.270 0.310 0.217 0.800 0.700 CB 1.385 11 residues pruned to eliminate duplicates Z: 22 20.264 2.193 0.753 0.457 0.810 0.571 CB 1.486 22 residues pruned to eliminate duplicates Z: 14 17.608 2.192 0.501 0.608 0.846 0.615 CB 1.584 14 residues pruned to eliminate duplicates Z: 20 20.510 2.242 0.651 0.527 0.842 0.632 CB 1.471 20 residues pruned to eliminate duplicates Z: 21 16.978 2.221 0.736 0.442 0.800 0.500 CB 1.307 36 residues pruned to eliminate duplicates Z: 18 18.470 1.971 0.832 0.612 0.765 0.471 CB 1.460 18 residues pruned to eliminate duplicates Z: 13 26.884 2.194 1.012 0.683 0.917 0.667 N 1.621 13 residues pruned to eliminate duplicates Z: 24 18.879 2.081 0.855 0.399 0.826 0.565 CB 1.372 24 residues pruned to eliminate duplicates Z: 14 22.419 1.976 1.195 0.682 0.923 0.846 CB 1.314 14 residues pruned to eliminate duplicates Z: 23 14.672 2.159 0.450 0.403 0.773 0.455 CB 1.431 23 residues pruned to eliminate duplicates Z: 23 17.949 2.187 0.643 0.413 0.773 0.545 CB 1.508 23 residues pruned to eliminate duplicates Z: 25 18.456 2.130 0.750 0.464 0.875 0.708 CB 1.198 25 residues pruned to eliminate duplicates Z: 23 20.491 2.217 0.706 0.452 0.864 0.591 CB 1.405 23 residues pruned to eliminate duplicates Z: 8 6.217 1.715 0.048 0.547 1.000 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 5.547 1.684 0.037 0.557 0.889 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 6 3.947 1.477 0.874 0.321 0.800 0.400 N 0.971 5 residues pruned to eliminate duplicates Z: 10 6.311 1.649 0.423 0.437 0.889 0.556 CB 1.076 7 residues pruned to eliminate duplicates Z: 9 9.012 1.638 0.606 0.554 1.000 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 8.668 1.717 0.722 0.565 0.857 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 3.055 1.386 -0.042 0.517 1.000 0.500 N 0.924 7 residues pruned to eliminate duplicates Z: 6 5.675 1.829 0.232 0.396 1.000 0.800 N 1.257 6 residues pruned to eliminate duplicates Z: 11 7.573 1.593 0.241 0.758 0.900 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 8 5.041 1.694 0.058 0.526 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.514 1.628 0.141 0.600 0.800 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 8 6.158 1.736 0.482 0.720 0.714 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 10 9.013 1.719 0.126 0.660 1.000 0.556 O 1.338 10 residues pruned to eliminate duplicates Z: 9 7.739 1.615 0.364 0.521 1.000 0.250 O 1.217 9 residues pruned to eliminate duplicates Z: 8 4.098 1.638 0.426 0.502 0.571 0.143 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 4.033 1.547 0.104 0.613 0.667 0.000 CB 1.061 10 residues pruned to eliminate duplicates Z: 14 5.753 1.519 0.405 0.466 0.769 0.000 CB 1.006 9 residues pruned to eliminate duplicates Z: 6 2.316 1.375 0.586 0.254 0.800 0.200 CB 0.787 Z: 6 3.128 1.214 1.425 0.266 0.800 0.400 N 0.775 Z: 7 8.693 1.657 0.827 0.461 1.000 0.667 CA 1.220 13 residues pruned to eliminate duplicates Z: 22 14.312 1.915 0.610 0.340 0.905 0.571 CB 1.333 22 residues pruned to eliminate duplicates Z: 25 13.530 1.865 0.614 0.358 0.917 0.417 CB 1.167 25 residues pruned to eliminate duplicates Z: 9 7.288 1.735 0.787 0.518 0.875 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 25 12.902 1.920 0.511 0.380 0.833 0.500 CB 1.239 25 residues pruned to eliminate duplicates Z: 22 13.394 1.926 0.488 0.373 0.905 0.476 CB 1.291 22 residues pruned to eliminate duplicates Z: 17 12.373 1.955 0.627 0.342 0.938 0.500 CB 1.232 17 residues pruned to eliminate duplicates Z: 6 4.152 1.783 0.149 0.425 0.800 0.400 CB 1.225 6 residues pruned to eliminate duplicates Z: 15 9.374 1.775 0.841 0.309 0.786 0.357 CB 1.207 15 residues pruned to eliminate duplicates Z: 19 12.831 1.983 0.404 0.344 0.833 0.389 CB 1.545 19 residues pruned to eliminate duplicates Z: 22 13.614 1.959 0.547 0.317 0.857 0.571 CB 1.399 22 residues pruned to eliminate duplicates Z: 17 14.578 1.996 0.684 0.325 0.875 0.438 CB 1.502 17 residues pruned to eliminate duplicates Z: 13 8.742 1.898 0.521 0.460 0.667 0.417 CB 1.366 13 residues pruned to eliminate duplicates Z: 21 7.830 1.707 0.366 0.257 0.800 0.300 CB 1.241 21 residues pruned to eliminate duplicates Z: 14 9.983 1.881 0.451 0.327 0.923 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 19 10.167 1.783 0.438 0.319 0.833 0.444 CB 1.370 19 residues pruned to eliminate duplicates Z: 15 8.435 1.813 0.487 0.342 0.714 0.571 CB 1.390 15 residues pruned to eliminate duplicates Z: 14 11.943 1.920 0.278 0.452 1.000 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 12 11.563 1.989 0.528 0.360 0.909 0.545 CB 1.467 12 residues pruned to eliminate duplicates Z: 11 11.218 2.049 0.435 0.414 0.900 0.300 CB 1.466 11 residues pruned to eliminate duplicates Z: 12 9.659 1.996 0.454 0.345 0.909 0.364 CB 1.307 12 residues pruned to eliminate duplicates Z: 13 8.578 1.906 0.368 0.409 0.833 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 17 10.162 1.766 0.451 0.378 0.875 0.438 CB 1.291 17 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 14 D: 6 E: 14 F: 16 G: 7 H: 7 I: 18 J: 11 K: 22 L: 12 M: 22 N: 11 O: 10 P: 15 Q: 18 R: 40 S: 73 T: 17 U: 17 V: 16 W: 25 X: 15 CC for partial structure against native data = 20.30 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.516, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.684, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3216 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.579 2.018 0.870 0.721 1.000 0.545 CB 1.477 B: 6 9.202 1.856 0.644 0.716 1.000 0.600 N 1.109 C: 16 19.019 2.022 0.569 0.668 0.867 0.533 CB 1.528 D: 17 22.682 1.875 0.819 0.898 1.000 0.750 CB 1.190 E: 7 11.349 1.783 0.842 0.762 1.000 0.500 CB 1.118 F: 7 9.192 2.205 0.148 0.897 1.000 1.000 CB 1.061 G: 14 20.132 1.935 0.412 0.793 1.000 0.692 CB 1.581 7 residues pruned to eliminate duplicates H: 11 14.602 2.069 0.625 0.841 0.900 0.800 CB 1.138 11 residues pruned to eliminate duplicates I: 26 13.006 1.975 0.243 0.426 0.840 0.520 CB 1.361 J: 8 6.639 1.894 0.689 0.437 0.714 0.429 N 1.172 K: 10 15.676 2.005 0.745 0.855 1.000 0.556 CB 1.101 19 residues pruned to eliminate duplicates L: 19 23.180 1.810 0.749 0.884 1.000 0.778 CB 1.247 17 residues pruned to eliminate duplicates M: 11 9.370 1.909 0.631 0.312 0.800 0.500 CB 1.465 11 residues pruned to eliminate duplicates N: 23 15.129 1.804 0.352 0.769 0.864 0.682 CB 1.206 O: 7 5.605 1.896 0.290 0.218 0.833 0.667 O 1.564 P: 18 18.006 1.803 0.396 0.919 1.000 0.882 CB 1.222 Q: 7 3.245 1.908 0.597 0.320 0.833 0.500 CB 0.637 R: 7 6.668 1.876 0.688 0.472 0.667 0.667 N 1.328 7 residues pruned to eliminate duplicates S: 11 4.928 1.782 0.175 0.354 0.800 0.500 CB 1.089 T: 10 8.341 2.014 0.222 0.540 0.778 0.556 CB 1.398 U: 6 8.487 2.018 0.815 0.801 0.800 0.400 CB 0.995 V: 12 9.709 1.838 0.106 0.833 0.909 0.727 CB 1.188 12 residues pruned to eliminate duplicates W: 10 21.897 1.907 0.959 0.850 1.000 0.667 N 1.448 9 residues pruned to eliminate duplicates X: 21 27.668 1.977 0.923 0.838 0.950 0.600 CB 1.280 7 residues pruned to eliminate duplicates Y: 6 7.306 1.797 0.213 0.770 1.000 0.800 CB 1.181 Z: 14 6.452 1.706 0.545 0.398 0.846 0.385 CB 0.893 Z: 13 12.021 2.029 0.466 0.400 0.917 0.583 CB 1.413 Z: 18 19.391 1.974 0.760 0.842 0.824 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 10 13.599 2.033 0.612 0.759 0.889 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 2.820 1.759 0.131 0.404 0.667 0.333 N 0.959 Z: 14 21.321 1.921 0.634 0.814 0.923 0.846 CB 1.554 14 residues pruned to eliminate duplicates Z: 13 22.484 2.005 0.476 0.874 1.000 0.667 CB 1.597 14 residues pruned to eliminate duplicates Z: 7 4.469 1.656 0.620 0.798 0.833 0.667 CB 0.629 Z: 9 7.107 1.761 0.618 0.324 0.875 0.250 CB 1.224 Z: 8 12.689 2.057 0.459 0.839 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 8.050 1.673 0.641 0.576 0.857 0.571 O 1.201 Z: 14 20.909 1.953 0.489 0.880 1.000 0.923 CB 1.445 Z: 21 19.779 1.945 0.481 0.868 0.950 0.800 CB 1.181 21 residues pruned to eliminate duplicates Z: 17 15.294 1.816 0.486 0.872 0.938 0.750 CB 1.102 15 residues pruned to eliminate duplicates 6 1.007 1.779 0.291 0.451 1.000 0.400 CB 0.206 ? Z: 8 10.695 1.918 0.625 0.685 0.857 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 23 10.967 2.009 0.229 0.440 0.818 0.545 CB 1.231 Z: 6 5.243 1.651 0.838 0.611 1.000 0.800 CB 0.696 Z: 6 3.980 1.919 -0.011 0.622 0.800 0.800 CB 1.045 Z: 6 2.831 1.695 0.826 0.344 0.600 0.600 CB 0.808 Z: 13 11.651 1.909 0.424 0.551 0.917 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 17 10.674 1.803 -0.065 0.869 1.000 0.812 CB 1.156 17 residues pruned to eliminate duplicates Z: 29 19.658 2.088 0.507 0.613 0.857 0.679 CB 1.237 30 residues pruned to eliminate duplicates Z: 16 8.241 1.742 0.502 0.391 0.800 0.533 N 1.140 Z: 9 10.042 1.673 0.528 0.792 0.875 0.500 CB 1.229 Z: 10 9.095 1.974 0.258 0.533 0.889 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 7 9.291 1.740 1.000 0.728 0.833 0.667 CB 1.066 Z: 6 6.606 1.687 0.973 0.620 0.800 0.200 CB 0.990 Z: 11 6.257 2.219 0.195 0.308 0.800 0.500 CB 1.155 6 residues pruned to eliminate duplicates Z: 13 22.463 2.007 0.532 0.803 1.000 0.667 N 1.618 13 residues pruned to eliminate duplicates Z: 6 2.754 1.566 -0.030 0.584 0.800 0.400 O 0.936 6 residues pruned to eliminate duplicates Z: 17 16.398 1.880 0.591 0.804 0.938 0.688 CB 1.120 9 residues pruned to eliminate duplicates Z: 8 4.452 1.728 0.356 0.247 0.857 0.286 CB 1.122 8 residues pruned to eliminate duplicates Z: 16 16.579 1.828 0.476 0.881 0.933 0.667 CB 1.231 16 residues pruned to eliminate duplicates Z: 20 9.599 1.817 0.206 0.495 0.895 0.421 CB 1.129 14 residues pruned to eliminate duplicates Z: 12 16.062 1.900 0.343 0.906 0.909 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 27 12.517 1.985 0.404 0.442 0.731 0.385 CB 1.280 27 residues pruned to eliminate duplicates Z: 38 24.157 1.944 0.560 0.576 0.865 0.595 CB 1.407 19 residues pruned to eliminate duplicates Z: 13 7.134 1.728 0.466 0.504 0.833 0.417 N 0.972 Z: 26 13.379 1.939 0.279 0.498 0.840 0.440 CB 1.286 34 residues pruned to eliminate duplicates Z: 16 16.887 1.848 0.543 0.829 0.933 0.667 CB 1.232 17 residues pruned to eliminate duplicates Z: 8 6.881 1.815 0.350 0.329 1.000 0.571 CB 1.280 9 residues pruned to eliminate duplicates Z: 13 11.554 1.877 0.470 0.521 0.833 0.417 CB 1.421 13 residues pruned to eliminate duplicates Z: 8 5.324 1.879 0.648 0.375 0.857 0.571 CB 0.867 Z: 19 15.867 2.002 0.410 0.609 1.000 0.667 CB 1.195 19 residues pruned to eliminate duplicates Z: 16 27.998 1.939 1.080 0.891 1.000 0.667 CB 1.288 30 residues pruned to eliminate duplicates Z: 8 9.636 1.716 0.315 0.787 1.000 0.857 N 1.254 Z: 7 6.074 1.902 0.353 0.848 0.833 0.833 CB 0.857 Z: 22 20.921 1.788 0.516 0.877 1.000 0.857 CB 1.223 18 residues pruned to eliminate duplicates Z: 19 19.061 1.932 0.666 0.870 0.944 0.778 CB 1.078 19 residues pruned to eliminate duplicates Z: 15 8.747 1.882 0.210 0.386 0.857 0.429 CB 1.350 14 residues pruned to eliminate duplicates Z: 18 21.663 1.850 0.647 0.895 0.941 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 12 16.566 1.825 0.672 0.801 1.000 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 12 15.380 1.787 0.907 0.748 0.909 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 9 6.196 1.717 0.502 0.620 0.875 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 9 5.823 1.779 0.123 0.586 0.875 0.375 CB 1.084 13 residues pruned to eliminate duplicates Z: 19 11.023 1.981 0.374 0.399 0.833 0.389 CB 1.274 16 residues pruned to eliminate duplicates Z: 9 5.497 1.788 0.270 0.352 0.875 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 10 7.358 1.710 0.255 0.485 0.889 0.556 CB 1.305 Z: 12 17.457 1.788 0.462 0.895 1.000 0.818 N 1.444 Z: 16 15.308 1.727 0.581 0.819 0.867 0.667 N 1.266 16 residues pruned to eliminate duplicates Z: 10 4.874 1.704 0.602 0.285 0.778 0.556 CB 0.975 4 residues pruned to eliminate duplicates Z: 8 2.196 1.726 -0.003 0.297 0.714 0.429 CB 0.847 7 residues pruned to eliminate duplicates Z: 7 13.624 1.797 0.785 0.779 1.000 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 11 8.593 1.935 0.366 0.425 0.800 0.600 CB 1.388 11 residues pruned to eliminate duplicates Z: 7 9.261 1.632 1.127 0.822 0.667 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 12 6.752 1.643 0.127 0.749 0.909 0.636 CB 0.968 7 residues pruned to eliminate duplicates Z: 13 19.698 1.977 0.565 0.812 1.000 0.750 CB 1.401 13 residues pruned to eliminate duplicates Z: 10 7.148 1.698 0.129 0.538 0.889 0.778 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 6.797 1.805 0.226 0.451 0.778 0.444 CB 1.384 10 residues pruned to eliminate duplicates Z: 7 8.293 1.725 0.640 0.699 0.833 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 13 18.892 1.892 0.571 0.802 0.917 0.667 CB 1.538 13 residues pruned to eliminate duplicates Z: 12 21.814 1.985 0.647 0.840 1.000 0.455 N 1.502 12 residues pruned to eliminate duplicates Z: 10 9.062 1.785 0.251 0.573 0.889 0.556 N 1.418 Z: 18 16.949 2.004 0.539 0.550 0.941 0.647 CB 1.349 18 residues pruned to eliminate duplicates Z: 10 10.959 1.730 0.394 0.816 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 16 17.407 1.996 0.621 0.829 0.867 0.400 CB 1.206 16 residues pruned to eliminate duplicates Z: 10 13.599 1.989 0.763 0.815 0.889 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 5.101 1.520 -0.102 0.636 1.000 0.833 CB 1.344 Z: 14 21.909 1.787 0.741 0.831 1.000 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 10 9.036 1.742 0.370 0.560 0.889 0.889 O 1.339 10 residues pruned to eliminate duplicates Z: 28 14.484 1.961 0.499 0.416 0.815 0.593 CB 1.270 28 residues pruned to eliminate duplicates Z: 7 5.883 1.370 0.653 0.789 1.000 0.667 N 0.823 Z: 9 8.653 1.790 0.488 0.766 0.875 0.750 CB 1.037 9 residues pruned to eliminate duplicates Z: 8 7.600 1.820 0.187 0.530 1.000 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 4.393 1.466 0.131 0.629 1.000 0.800 N 1.049 Z: 11 7.715 1.679 -0.061 0.827 0.900 0.600 O 1.296 11 residues pruned to eliminate duplicates Z: 18 12.993 2.023 0.523 0.380 0.882 0.588 CB 1.318 18 residues pruned to eliminate duplicates Z: 15 9.807 1.968 0.690 0.403 0.857 0.571 CB 1.019 18 residues pruned to eliminate duplicates Z: 8 5.907 1.770 0.577 0.416 0.714 0.571 N 1.222 Z: 9 8.556 1.765 0.255 0.853 1.000 1.000 CB 1.009 7 residues pruned to eliminate duplicates Z: 12 11.595 1.986 0.421 0.462 0.909 0.545 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 10.641 1.732 0.472 0.718 0.889 0.444 CB 1.285 5 residues pruned to eliminate duplicates Z: 12 13.846 1.766 0.372 0.810 1.000 0.636 CB 1.315 12 residues pruned to eliminate duplicates Z: 12 11.655 1.899 0.678 0.773 0.909 0.636 CB 0.953 12 residues pruned to eliminate duplicates Z: 8 2.915 1.521 0.269 0.395 0.714 0.429 CB 0.892 Z: 6 2.324 1.696 0.230 0.381 0.800 0.400 CB 0.707 Z: 14 16.543 1.838 0.488 0.847 1.000 0.462 N 1.245 14 residues pruned to eliminate duplicates Z: 21 19.730 1.771 0.617 0.846 0.950 0.700 CB 1.205 21 residues pruned to eliminate duplicates Z: 22 23.926 1.945 0.516 0.859 1.000 0.810 CB 1.304 22 residues pruned to eliminate duplicates Z: 8 4.755 1.449 0.390 0.538 0.714 0.571 N 1.203 Z: 8 8.503 1.802 1.052 0.690 0.857 0.571 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 11.070 1.835 0.288 0.834 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 7 10.510 2.046 0.588 0.628 0.833 0.500 N 1.405 7 residues pruned to eliminate duplicates Z: 10 5.020 1.491 0.489 0.424 0.778 0.556 CB 1.049 10 residues pruned to eliminate duplicates Z: 7 5.143 1.681 0.561 0.421 0.833 0.667 CB 1.042 Z: 17 8.325 1.679 0.255 0.349 0.875 0.562 N 1.330 11 residues pruned to eliminate duplicates Z: 9 6.745 1.676 0.988 0.771 0.875 0.625 CB 0.643 Z: 10 7.679 1.697 0.356 0.805 0.667 0.444 CB 1.278 11 residues pruned to eliminate duplicates Z: 6 4.823 1.929 -0.100 0.671 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 6 3.794 1.785 0.175 0.792 0.600 0.600 CB 1.043 Z: 11 9.902 1.772 0.417 0.435 0.900 0.400 O 1.483 11 residues pruned to eliminate duplicates Z: 12 16.541 1.833 0.584 0.845 0.909 0.727 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 3.652 1.460 0.327 0.385 0.857 0.429 N 0.940 6 residues pruned to eliminate duplicates Z: 6 3.981 1.404 0.396 0.332 1.000 0.400 CB 1.091 Z: 7 5.232 1.790 0.138 0.799 1.000 0.667 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 9.946 1.815 0.347 0.888 1.000 1.000 CB 1.196 7 residues pruned to eliminate duplicates Z: 18 18.901 1.794 0.591 0.871 0.941 0.882 CB 1.245 18 residues pruned to eliminate duplicates Z: 18 19.964 1.792 0.527 0.883 1.000 0.882 CB 1.279 18 residues pruned to eliminate duplicates Z: 6 6.159 2.060 0.263 0.603 0.800 0.600 CB 1.199 Z: 7 5.884 1.816 0.533 0.838 1.000 0.833 CB 0.645 Z: 7 5.590 1.654 0.064 0.581 0.833 0.500 N 1.440 7 residues pruned to eliminate duplicates Z: 14 22.619 1.955 0.653 0.785 0.923 0.769 CB 1.636 14 residues pruned to eliminate duplicates Z: 15 11.737 1.874 0.437 0.755 1.000 0.286 CB 0.928 15 residues pruned to eliminate duplicates Z: 10 11.886 1.720 0.374 0.831 0.889 0.778 CB 1.417 6 residues pruned to eliminate duplicates Z: 11 7.422 1.775 0.580 0.855 0.900 0.700 CB 0.686 Z: 15 20.883 1.896 0.842 0.821 0.929 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 8 10.687 1.699 0.244 0.867 1.000 0.857 CB 1.398 9 residues pruned to eliminate duplicates Z: 7 3.947 1.647 0.566 0.396 0.667 0.500 N 1.046 Z: 17 25.460 1.916 1.012 0.888 1.000 0.750 CB 1.189 17 residues pruned to eliminate duplicates Z: 16 14.625 2.042 0.187 0.890 0.933 0.933 CB 1.201 16 residues pruned to eliminate duplicates Z: 6 5.140 1.788 0.487 0.686 0.800 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 21 6.497 1.640 0.330 0.189 0.850 0.350 CB 1.137 Z: 6 3.349 1.623 0.604 0.340 0.800 0.600 N 0.857 Z: 6 3.400 1.505 0.497 0.591 0.800 0.600 CB 0.773 Z: 7 7.774 1.679 0.045 0.663 1.000 0.667 C 1.554 8 residues pruned to eliminate duplicates Z: 10 6.018 1.829 -0.035 0.452 0.889 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 24 10.946 1.974 0.453 0.373 0.696 0.478 CB 1.310 24 residues pruned to eliminate duplicates Z: 6 2.991 1.613 0.262 0.720 1.000 0.600 CB 0.539 Z: 8 8.935 1.909 0.450 0.867 1.000 0.857 CB 0.893 9 residues pruned to eliminate duplicates Z: 6 4.050 1.628 0.633 0.590 0.800 0.600 CB 0.781 Z: 12 10.675 1.657 0.237 0.880 1.000 0.909 CB 1.139 11 residues pruned to eliminate duplicates Z: 7 4.286 1.706 0.513 0.248 0.833 0.667 N 1.088 Z: 20 8.641 2.054 0.170 0.425 0.789 0.316 CB 1.129 20 residues pruned to eliminate duplicates Z: 19 14.092 1.742 0.158 0.885 1.000 0.778 CB 1.189 19 residues pruned to eliminate duplicates Z: 11 8.408 1.678 0.669 0.616 0.700 0.300 N 1.215 11 residues pruned to eliminate duplicates Z: 10 7.198 1.701 0.243 0.622 0.778 0.444 CB 1.300 10 residues pruned to eliminate duplicates 6 1.877 1.615 -0.106 0.198 0.800 0.600 C 1.042 ? Z: 9 2.370 1.497 0.461 0.486 0.375 0.375 O 1.037 9 residues pruned to eliminate duplicates Z: 9 6.066 1.737 0.438 0.383 0.750 0.375 CB 1.296 Z: 9 2.805 1.692 0.339 0.243 0.625 0.375 CB 0.943 Z: 38 20.730 2.161 0.482 0.483 0.865 0.622 CB 1.251 49 residues pruned to eliminate duplicates Z: 6 6.855 1.903 0.087 0.855 1.000 1.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 13 4.416 1.546 0.435 0.460 0.917 0.250 CB 0.653 Z: 9 4.596 1.722 0.771 0.400 0.625 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 7 4.747 1.464 0.455 0.768 0.667 0.667 N 1.076 Z: 9 8.762 1.555 0.438 0.664 0.875 0.750 CA 1.359 9 residues pruned to eliminate duplicates Z: 10 2.981 1.443 0.563 0.277 0.889 0.667 CB 0.638 7 1.700 1.583 0.429 0.249 0.500 0.333 N 0.819 ? Z: 6 5.186 1.658 0.125 0.630 0.800 0.600 O 1.376 6 residues pruned to eliminate duplicates Z: 13 6.666 1.800 0.525 0.441 0.750 0.667 CB 0.993 Z: 7 9.694 1.664 0.585 0.760 1.000 0.667 CB 1.191 Z: 11 5.590 1.527 0.242 0.716 0.800 0.700 N 0.959 11 residues pruned to eliminate duplicates Z: 12 15.170 1.790 0.462 0.863 0.818 0.818 CA 1.567 12 residues pruned to eliminate duplicates Z: 8 7.822 1.745 0.243 0.733 1.000 0.571 CB 1.106 Z: 15 12.005 1.783 0.360 0.763 1.000 0.714 CB 1.048 15 residues pruned to eliminate duplicates Z: 8 5.106 1.500 0.687 0.389 0.857 0.429 CB 1.001 Z: 6 2.139 1.728 0.815 0.788 0.800 0.800 CB 0.296 6 residues pruned to eliminate duplicates Z: 10 5.568 1.664 0.205 0.751 0.889 0.444 CB 0.832 8 residues pruned to eliminate duplicates Z: 21 20.612 1.777 0.534 0.867 1.000 0.650 CB 1.237 21 residues pruned to eliminate duplicates Z: 7 2.088 1.342 0.517 0.277 0.667 0.333 N 0.808 Z: 9 6.702 1.734 0.675 0.850 0.750 0.375 CB 0.806 9 residues pruned to eliminate duplicates 6 1.364 1.579 0.693 0.829 0.600 0.400 CB 0.286 ? Z: 6 5.687 1.846 0.539 0.810 1.000 0.600 CB 0.683 6 residues pruned to eliminate duplicates Z: 7 2.835 1.716 0.026 0.531 0.667 0.500 CB 0.957 Z: 10 6.005 1.742 0.401 0.530 0.667 0.556 O 1.194 10 residues pruned to eliminate duplicates Z: 6 4.087 1.336 0.700 0.560 0.800 0.400 O 0.949 Z: 6 2.801 1.469 0.519 0.462 0.600 0.400 C 0.973 Z: 8 3.921 1.515 0.739 0.468 0.714 0.571 N 0.813 Z: 7 2.816 1.355 0.351 0.524 0.667 0.500 CB 0.921 Z: 11 11.517 1.808 0.326 0.869 0.900 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 13 6.519 1.702 0.369 0.418 0.750 0.417 CB 1.173 9 residues pruned to eliminate duplicates 6 -0.493 1.477 0.357 0.866 1.000 1.000 CB-0.081 ? Z: 8 5.302 1.803 0.346 0.500 1.000 0.714 CB 0.825 Z: 7 3.334 1.646 0.167 0.415 0.833 0.500 CB 0.930 Z: 6 3.229 1.794 0.652 0.100 0.600 0.200 O 1.353 6 residues pruned to eliminate duplicates Z: 13 9.617 1.842 0.686 0.721 0.667 0.250 CB 1.098 13 residues pruned to eliminate duplicates Z: 11 5.829 1.768 0.054 0.515 0.900 0.500 CB 1.083 11 residues pruned to eliminate duplicates 7 1.946 1.431 0.118 0.351 0.667 0.500 CB 0.874 ? Z: 7 2.969 1.348 0.671 0.471 0.667 0.500 N 0.831 7 1.957 1.464 -0.034 0.281 0.667 0.667 CB 1.085 ? Z: 8 6.550 1.830 0.492 0.588 0.571 0.286 O 1.458 8 residues pruned to eliminate duplicates Z: 7 4.932 1.456 0.071 0.606 1.000 0.667 CB 1.166 Z: 16 12.778 1.576 0.860 0.760 0.867 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 6 7.504 1.752 0.516 0.733 1.000 0.600 CB 1.024 Z: 12 7.026 1.704 0.363 0.498 0.818 0.455 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 2.941 1.526 0.542 0.392 0.800 0.400 CB 0.784 Z: 7 2.694 1.526 0.211 0.120 0.833 0.333 CA 1.151 Z: 16 15.298 1.860 0.381 0.813 1.000 0.867 CB 1.170 16 residues pruned to eliminate duplicates Z: 6 2.919 1.598 0.948 0.526 0.800 0.400 CB 0.511 6 residues pruned to eliminate duplicates Z: 19 18.540 1.784 0.799 0.823 0.944 0.500 CB 1.090 19 residues pruned to eliminate duplicates Z: 6 3.047 1.721 0.810 0.728 1.000 0.400 CB 0.356 Z: 6 2.976 1.895 0.182 0.543 0.800 0.400 CB 0.713 6 residues pruned to eliminate duplicates Z: 10 10.949 1.783 0.449 0.721 1.000 0.667 CA 1.156 10 residues pruned to eliminate duplicates Z: 13 16.566 2.006 0.619 0.493 1.000 0.833 CB 1.483 13 residues pruned to eliminate duplicates Z: 7 2.577 1.766 -0.146 0.524 0.833 0.833 CB 0.817 Z: 6 3.412 1.732 0.805 0.699 0.600 0.400 CB 0.678 Z: 8 5.780 1.435 0.523 0.544 0.857 0.571 N 1.117 8 residues pruned to eliminate duplicates Z: 10 5.124 1.821 0.420 0.818 1.000 0.889 CB 0.501 6 residues pruned to eliminate duplicates Z: 10 6.387 1.694 0.269 0.592 0.778 0.556 N 1.166 10 residues pruned to eliminate duplicates Z: 7 6.941 1.571 0.309 0.676 0.833 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 7 2.720 1.494 0.537 0.368 0.667 0.500 CB 0.836 Z: 6 2.973 1.325 0.478 0.479 0.800 0.400 CB 0.867 Z: 6 4.403 1.508 0.441 0.376 0.800 0.400 O 1.293 Z: 14 8.859 1.697 0.427 0.508 0.769 0.385 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 15.565 1.959 0.436 0.760 1.000 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 8 6.045 1.739 0.461 0.821 1.000 0.857 CB 0.681 15 residues pruned to eliminate duplicates Z: 6 7.902 1.885 0.502 0.637 1.000 0.400 N 1.097 7 residues pruned to eliminate duplicates Z: 10 5.732 1.724 0.164 0.652 0.889 0.778 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 3.712 1.358 0.240 0.454 0.857 0.714 CB 1.019 Z: 6 2.848 1.938 -0.123 0.503 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 5.322 1.236 0.561 0.706 1.000 0.800 O 1.023 6 1.378 1.322 0.339 0.291 0.600 0.400 CB 0.733 ? Z: 31 14.661 2.004 0.654 0.460 0.767 0.367 CB 1.097 31 residues pruned to eliminate duplicates Z: 18 15.588 1.748 0.808 0.802 0.882 0.529 CB 1.041 28 residues pruned to eliminate duplicates Z: 6 4.850 1.697 0.048 0.654 0.800 0.400 O 1.322 Z: 7 2.146 1.464 0.890 0.266 0.667 0.333 N 0.620 4 residues pruned to eliminate duplicates Z: 10 12.260 2.080 0.474 0.585 0.889 0.778 CB 1.383 Z: 7 5.852 1.507 0.448 0.628 0.833 0.833 N 1.165 7 residues pruned to eliminate duplicates Z: 7 8.332 1.576 0.907 0.768 1.000 0.500 CB 0.893 Z: 6 2.857 1.103 0.495 0.789 0.800 0.400 CB 0.751 Z: 9 3.971 1.493 0.377 0.487 0.750 0.375 N 0.923 9 residues pruned to eliminate duplicates Z: 14 19.699 1.925 0.549 0.757 0.923 0.769 CB 1.579 14 residues pruned to eliminate duplicates Z: 15 10.653 1.706 0.443 0.699 0.786 0.429 CB 1.228 10 residues pruned to eliminate duplicates Z: 11 8.672 1.964 0.849 0.511 0.600 0.200 CB 1.245 11 residues pruned to eliminate duplicates Z: 6 2.673 1.432 0.128 0.797 1.000 1.000 CB 0.571 Z: 6 3.717 1.736 0.377 0.245 0.800 0.400 N 1.167 Z: 17 7.072 1.713 0.390 0.426 0.875 0.562 CB 0.917 15 residues pruned to eliminate duplicates Z: 17 18.835 1.773 0.785 0.825 0.938 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 11 7.820 1.652 0.259 0.710 0.900 0.500 N 1.093 9 residues pruned to eliminate duplicates Z: 6 3.803 1.400 0.248 0.455 1.000 0.600 N 1.019 Z: 8 2.496 1.456 0.533 0.337 0.571 0.429 N 0.885 6 1.826 1.526 0.127 0.442 0.600 0.200 CB 0.840 ? Z: 22 23.639 1.781 0.811 0.863 0.952 0.714 CB 1.232 19 residues pruned to eliminate duplicates Z: 8 4.798 1.549 0.259 0.531 0.857 0.571 O 1.052 Z: 17 11.846 1.915 0.821 0.371 0.750 0.500 CB 1.301 15 residues pruned to eliminate duplicates Z: 7 5.514 1.778 0.471 0.435 0.667 0.667 N 1.381 7 residues pruned to eliminate duplicates Z: 7 7.048 1.755 0.668 0.701 1.000 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 6.171 1.733 0.510 0.383 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 2.690 1.194 1.337 0.393 0.833 0.500 CB 0.529 Z: 16 9.190 1.530 0.392 0.718 0.867 0.600 CB 1.055 16 residues pruned to eliminate duplicates Z: 9 4.341 1.615 0.303 0.548 0.750 0.625 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 6.963 1.744 0.179 0.826 1.000 1.000 CB 0.903 9 residues pruned to eliminate duplicates Z: 16 5.522 1.484 0.297 0.430 0.933 0.533 CB 0.853 16 residues pruned to eliminate duplicates Z: 7 2.774 1.373 0.813 0.294 0.500 0.333 CB 1.145 Z: 7 4.604 1.651 0.745 0.371 0.833 0.667 CB 0.898 Z: 11 6.731 1.605 0.366 0.779 0.700 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 20 15.768 1.966 0.540 0.447 0.895 0.789 CB 1.410 20 residues pruned to eliminate duplicates Z: 15 5.631 1.731 0.291 0.325 0.714 0.357 CB 1.143 15 residues pruned to eliminate duplicates Z: 21 28.589 1.956 0.972 0.834 1.000 0.600 CB 1.243 33 residues pruned to eliminate duplicates Z: 16 10.138 1.845 0.282 0.462 0.933 0.400 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 3.296 1.314 0.390 0.477 0.800 0.600 C 1.032 Z: 6 3.308 1.518 0.027 0.442 0.800 0.400 O 1.260 Z: 16 17.577 1.844 0.733 0.808 0.933 0.667 CB 1.164 16 residues pruned to eliminate duplicates Z: 19 17.631 1.719 0.630 0.859 1.000 0.722 CB 1.091 19 residues pruned to eliminate duplicates Z: 6 2.283 1.302 0.906 0.345 0.600 0.400 N 0.811 Z: 9 2.584 1.424 0.502 0.186 0.625 0.500 CA 0.996 Z: 14 16.247 1.820 0.498 0.787 0.923 0.538 CB 1.392 14 residues pruned to eliminate duplicates Z: 9 4.448 1.489 0.511 0.457 0.750 0.500 N 0.975 Z: 6 3.247 1.270 0.532 0.477 0.800 0.600 N 0.955 Using tripeptides from previous cycle as seeds Z: 9 4.875 1.742 0.331 0.271 0.875 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 4.143 1.743 0.185 0.303 0.875 0.125 CB 1.010 9 residues pruned to eliminate duplicates Z: 9 3.680 1.733 0.314 0.261 0.875 0.125 CB 0.859 9 residues pruned to eliminate duplicates Z: 8 3.501 1.807 -0.031 0.273 0.857 0.143 CB 1.141 8 residues pruned to eliminate duplicates Z: 10 3.704 1.700 0.187 0.276 0.889 0.222 CB 0.887 10 residues pruned to eliminate duplicates Z: 12 4.193 1.806 0.160 0.222 0.818 0.364 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 3.439 1.445 0.328 0.303 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 9 9.193 1.771 0.301 0.546 1.000 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 13 20.437 1.874 0.761 0.773 0.917 0.583 CB 1.532 13 residues pruned to eliminate duplicates Z: 15 17.314 1.874 0.446 0.673 0.929 0.786 CB 1.567 15 residues pruned to eliminate duplicates Z: 11 10.754 1.659 0.665 0.618 0.900 0.500 N 1.224 10 residues pruned to eliminate duplicates Z: 14 24.113 1.928 0.754 0.823 0.923 0.692 CB 1.619 15 residues pruned to eliminate duplicates Z: 11 19.831 2.034 0.580 0.820 0.900 0.800 CB 1.642 11 residues pruned to eliminate duplicates Z: 10 11.451 1.765 0.730 0.667 0.778 0.778 O 1.377 10 residues pruned to eliminate duplicates Z: 10 21.553 1.917 1.139 0.700 0.889 0.667 O 1.643 10 residues pruned to eliminate duplicates Z: 18 13.367 1.817 0.437 0.558 0.882 0.412 CB 1.330 18 residues pruned to eliminate duplicates Z: 9 10.919 1.883 0.728 0.785 0.875 0.250 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 13.240 1.902 0.975 0.680 0.714 0.429 N 1.581 8 residues pruned to eliminate duplicates Z: 9 16.993 1.860 1.161 0.842 1.000 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 8 15.472 1.895 0.933 0.855 0.857 0.714 CB 1.374 8 residues pruned to eliminate duplicates Z: 8 4.956 1.839 0.296 0.418 0.714 0.429 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 2.763 1.492 0.319 0.324 0.833 0.500 N 0.835 7 residues pruned to eliminate duplicates Z: 15 12.241 1.972 0.414 0.348 0.929 0.429 CB 1.491 14 residues pruned to eliminate duplicates Z: 6 4.269 1.489 0.607 0.247 0.800 0.200 N 1.336 6 residues pruned to eliminate duplicates Z: 14 8.226 1.883 0.350 0.288 0.846 0.538 CB 1.346 14 residues pruned to eliminate duplicates Z: 13 10.732 2.010 0.300 0.331 0.917 0.583 CB 1.557 13 residues pruned to eliminate duplicates Z: 13 10.558 1.990 0.355 0.282 0.917 0.333 CB 1.576 13 residues pruned to eliminate duplicates Z: 17 10.348 1.845 0.504 0.286 0.875 0.688 CB 1.356 17 residues pruned to eliminate duplicates Z: 15 5.848 1.734 0.390 0.234 0.714 0.429 N 1.238 15 residues pruned to eliminate duplicates Z: 18 6.455 1.721 0.369 0.265 0.706 0.412 CB 1.230 18 residues pruned to eliminate duplicates Z: 12 10.020 1.921 0.331 0.385 0.909 0.273 CB 1.469 12 residues pruned to eliminate duplicates Z: 13 11.659 1.963 0.586 0.334 0.917 0.500 CB 1.415 13 residues pruned to eliminate duplicates Z: 13 7.362 1.802 0.336 0.552 0.750 0.417 CB 1.119 13 residues pruned to eliminate duplicates Z: 14 5.809 1.659 0.381 0.397 0.692 0.385 CB 1.133 13 residues pruned to eliminate duplicates Z: 7 3.685 1.697 0.009 0.605 0.833 0.333 CB 0.955 8 residues pruned to eliminate duplicates Z: 15 11.294 1.700 0.184 0.746 1.000 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 15 12.231 1.708 0.327 0.738 1.000 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 10 12.279 1.693 0.470 0.737 1.000 0.556 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 12.733 1.847 0.573 0.755 0.875 0.625 CB 1.411 9 residues pruned to eliminate duplicates Z: 10 11.904 1.578 0.739 0.691 1.000 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 9 11.468 1.790 0.654 0.667 0.875 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 7.521 1.707 0.947 0.634 0.600 0.400 N 1.487 6 residues pruned to eliminate duplicates Z: 12 5.690 1.779 0.203 0.517 0.727 0.545 N 1.085 12 residues pruned to eliminate duplicates Z: 13 6.736 1.802 0.294 0.563 0.667 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 7.492 1.715 0.470 0.605 0.750 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 3.676 1.393 0.381 0.484 0.800 0.400 O 1.086 Z: 8 6.216 1.814 0.553 0.774 1.000 0.429 CB 0.655 8 residues pruned to eliminate duplicates Z: 9 3.739 1.715 0.192 0.472 1.000 0.500 CB 0.666 9 residues pruned to eliminate duplicates Z: 9 5.513 1.743 0.654 0.518 1.000 0.625 CB 0.664 7 residues pruned to eliminate duplicates Z: 8 5.236 1.715 0.810 0.793 1.000 0.571 CB 0.493 8 residues pruned to eliminate duplicates Z: 8 5.017 1.754 0.676 0.726 0.857 0.571 CB 0.614 8 residues pruned to eliminate duplicates Z: 8 2.927 1.426 0.440 0.486 0.714 0.286 N 0.765 6 residues pruned to eliminate duplicates Z: 12 12.630 1.715 0.304 0.886 0.909 0.818 CB 1.351 12 residues pruned to eliminate duplicates Z: 10 14.773 1.897 0.517 0.769 1.000 0.667 CA 1.349 19 residues pruned to eliminate duplicates Z: 16 11.116 1.660 0.455 0.804 1.000 0.800 CB 0.911 16 residues pruned to eliminate duplicates Z: 16 20.166 1.899 0.528 0.857 1.000 0.933 CB 1.323 15 residues pruned to eliminate duplicates Z: 16 20.742 1.820 0.665 0.861 1.000 0.800 CB 1.299 15 residues pruned to eliminate duplicates Z: 15 18.501 1.880 0.507 0.824 1.000 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 17 14.471 1.825 0.491 0.798 0.812 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 15.995 1.788 0.748 0.678 0.929 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 16 18.072 1.907 0.502 0.773 0.933 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 16 16.736 1.863 0.729 0.879 0.933 0.800 CB 1.042 16 residues pruned to eliminate duplicates Z: 17 20.542 1.849 0.743 0.817 1.000 0.750 CB 1.210 17 residues pruned to eliminate duplicates Z: 16 14.702 1.906 0.544 0.835 0.933 0.800 CB 1.035 16 residues pruned to eliminate duplicates Z: 19 14.859 1.832 0.583 0.662 0.889 0.556 CB 1.169 19 residues pruned to eliminate duplicates Z: 18 17.875 1.874 0.478 0.767 0.882 0.588 CB 1.400 19 residues pruned to eliminate duplicates Z: 12 12.783 1.696 0.446 0.847 0.818 0.636 O 1.426 11 residues pruned to eliminate duplicates Z: 11 14.523 1.829 0.344 0.844 1.000 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 12 15.835 1.881 0.559 0.627 1.000 0.636 CB 1.445 10 residues pruned to eliminate duplicates Z: 10 19.089 1.888 0.666 0.798 1.000 0.556 CB 1.559 10 residues pruned to eliminate duplicates Z: 13 9.252 1.878 -0.015 0.599 0.917 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 14 11.023 1.795 0.169 0.674 0.846 0.615 CB 1.467 14 residues pruned to eliminate duplicates Z: 11 10.240 1.912 0.151 0.672 0.900 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 12 10.320 1.878 0.291 0.596 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 10 8.125 1.791 0.476 0.649 0.778 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 5.294 1.988 0.186 0.261 0.857 0.143 CB 1.301 Z: 18 17.637 1.935 0.567 0.850 0.882 0.706 CB 1.184 18 residues pruned to eliminate duplicates Z: 9 11.433 1.959 0.563 0.568 1.000 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 7.692 2.049 0.218 0.565 0.778 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 10.243 2.146 0.425 0.777 1.000 0.333 CB 1.071 7 residues pruned to eliminate duplicates Z: 11 10.847 2.005 0.615 0.716 0.900 0.300 CB 0.968 11 residues pruned to eliminate duplicates Z: 12 15.035 2.058 0.828 0.858 0.909 0.455 CB 0.976 12 residues pruned to eliminate duplicates Z: 14 16.413 1.957 1.219 0.613 0.846 0.462 CB 1.113 14 residues pruned to eliminate duplicates Z: 11 9.948 1.930 0.817 0.594 0.900 0.400 CB 0.911 11 residues pruned to eliminate duplicates Z: 8 7.570 2.041 0.874 0.611 0.857 0.571 CB 0.785 8 residues pruned to eliminate duplicates Z: 15 15.681 1.920 0.678 0.736 0.857 0.500 CB 1.229 15 residues pruned to eliminate duplicates Z: 19 23.305 1.994 0.804 0.862 0.889 0.556 CB 1.262 19 residues pruned to eliminate duplicates Z: 16 19.105 1.962 0.909 0.792 0.867 0.533 CB 1.176 16 residues pruned to eliminate duplicates Z: 16 18.978 1.925 0.941 0.726 0.933 0.400 CB 1.146 16 residues pruned to eliminate duplicates Z: 23 26.610 2.017 0.751 0.809 1.000 0.636 CB 1.227 31 residues pruned to eliminate duplicates Z: 16 20.485 1.899 0.607 0.837 1.000 0.733 CB 1.296 15 residues pruned to eliminate duplicates Z: 15 22.522 1.929 0.821 0.839 0.929 0.500 CB 1.378 16 residues pruned to eliminate duplicates Z: 17 26.513 1.936 0.993 0.860 0.938 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 19 27.756 1.967 0.889 0.827 1.000 0.667 CB 1.326 19 residues pruned to eliminate duplicates Z: 21 28.893 2.001 0.874 0.805 0.950 0.550 CB 1.390 21 residues pruned to eliminate duplicates Z: 15 7.187 1.638 0.421 0.408 0.857 0.357 CB 1.061 15 residues pruned to eliminate duplicates Z: 10 7.922 1.838 0.370 0.546 0.778 0.556 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 8.123 1.789 0.374 0.520 0.889 0.778 CB 1.215 10 residues pruned to eliminate duplicates Z: 17 7.644 1.712 0.400 0.396 0.812 0.438 CB 1.095 14 residues pruned to eliminate duplicates Z: 18 16.843 1.830 0.504 0.850 0.882 0.706 CB 1.247 18 residues pruned to eliminate duplicates Z: 20 17.611 1.870 0.475 0.711 0.895 0.526 CB 1.352 20 residues pruned to eliminate duplicates Z: 13 10.294 1.758 0.438 0.786 0.833 0.667 CB 1.097 13 residues pruned to eliminate duplicates Z: 19 18.534 1.825 0.386 0.810 0.944 0.611 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 20.323 1.856 0.524 0.837 0.941 0.706 CB 1.386 18 residues pruned to eliminate duplicates Z: 21 20.662 1.807 0.654 0.730 0.950 0.650 CB 1.322 21 residues pruned to eliminate duplicates Z: 18 18.097 1.848 0.634 0.792 0.882 0.588 CB 1.275 18 residues pruned to eliminate duplicates Z: 13 18.240 1.894 0.568 0.785 1.000 0.667 N 1.379 13 residues pruned to eliminate duplicates Z: 19 16.520 1.848 0.530 0.759 0.833 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 20 19.704 1.836 0.589 0.817 0.947 0.579 CB 1.242 20 residues pruned to eliminate duplicates Z: 20 19.582 1.806 0.726 0.818 0.895 0.526 CB 1.222 20 residues pruned to eliminate duplicates Z: 20 16.478 1.833 0.545 0.797 0.895 0.526 CB 1.150 20 residues pruned to eliminate duplicates Z: 16 20.874 1.895 0.669 0.816 1.000 0.467 CB 1.295 16 residues pruned to eliminate duplicates Z: 19 19.890 1.850 0.659 0.812 0.889 0.444 CB 1.310 19 residues pruned to eliminate duplicates Z: 14 11.377 1.739 0.631 0.615 0.846 0.385 CB 1.179 14 residues pruned to eliminate duplicates Z: 20 18.832 1.782 0.808 0.850 0.947 0.421 CB 1.049 20 residues pruned to eliminate duplicates Z: 18 15.122 1.758 0.845 0.686 0.882 0.529 CB 1.081 18 residues pruned to eliminate duplicates Z: 22 21.330 1.864 0.748 0.754 0.905 0.524 CB 1.260 22 residues pruned to eliminate duplicates Z: 21 18.121 1.778 0.850 0.760 0.900 0.400 CB 1.086 21 residues pruned to eliminate duplicates Z: 6 5.809 1.631 0.738 0.375 1.000 0.200 N 1.048 6 residues pruned to eliminate duplicates Z: 6 4.355 1.718 0.247 0.732 1.000 0.400 CB 0.738 6 residues pruned to eliminate duplicates Z: 8 5.173 1.596 0.380 0.547 0.857 0.714 CB 0.989 8 residues pruned to eliminate duplicates Z: 10 4.518 1.501 0.318 0.517 0.778 0.444 N 0.963 10 residues pruned to eliminate duplicates Z: 8 4.972 1.512 0.389 0.573 1.000 0.429 N 0.833 8 residues pruned to eliminate duplicates Z: 11 13.256 1.741 0.705 0.722 1.000 0.700 CB 1.156 12 residues pruned to eliminate duplicates Z: 11 14.188 1.712 0.698 0.773 1.000 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 13 11.035 1.565 0.535 0.752 1.000 0.750 N 1.059 13 residues pruned to eliminate duplicates Z: 13 7.845 1.534 0.860 0.553 0.750 0.333 N 1.005 13 residues pruned to eliminate duplicates Z: 9 3.959 1.697 0.341 0.505 0.500 0.375 N 1.224 7 residues pruned to eliminate duplicates Z: 8 7.916 1.562 0.653 0.542 0.857 0.429 C 1.297 8 residues pruned to eliminate duplicates Z: 23 13.277 1.632 0.441 0.571 0.955 0.636 CB 1.178 23 residues pruned to eliminate duplicates Z: 11 7.425 1.592 0.326 0.660 0.800 0.400 N 1.199 11 residues pruned to eliminate duplicates Z: 10 7.990 1.737 0.143 0.760 0.889 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 10 7.962 1.685 0.209 0.766 1.000 0.556 N 1.028 10 residues pruned to eliminate duplicates Z: 9 14.902 1.826 0.513 0.833 1.000 0.750 N 1.431 10 residues pruned to eliminate duplicates Z: 10 11.097 1.779 0.330 0.836 0.889 0.667 N 1.316 10 residues pruned to eliminate duplicates Z: 16 15.767 2.043 0.468 0.627 0.867 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 14 22.216 2.252 0.717 0.644 0.846 0.538 CB 1.646 15 residues pruned to eliminate duplicates Z: 14 21.946 2.068 0.513 0.686 1.000 0.615 CB 1.640 13 residues pruned to eliminate duplicates Z: 12 23.393 2.158 0.592 0.702 1.000 0.636 CB 1.708 13 residues pruned to eliminate duplicates Z: 11 22.190 2.102 0.774 0.816 1.000 0.800 CB 1.431 10 residues pruned to eliminate duplicates Z: 10 23.179 2.061 0.929 0.782 1.000 0.556 CB 1.516 10 residues pruned to eliminate duplicates Z: 10 18.257 2.129 0.766 0.784 1.000 0.556 CB 1.260 10 residues pruned to eliminate duplicates Z: 15 24.849 2.204 0.753 0.677 0.929 0.643 CB 1.573 15 residues pruned to eliminate duplicates Z: 12 16.842 2.029 0.791 0.693 0.818 0.545 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 27.630 2.264 0.862 0.713 0.923 0.692 CB 1.624 14 residues pruned to eliminate duplicates Z: 11 21.715 2.008 0.925 0.775 1.000 0.400 CB 1.392 11 residues pruned to eliminate duplicates Z: 11 8.743 1.902 0.587 0.371 0.800 0.500 N 1.314 11 residues pruned to eliminate duplicates 9 1.751 1.594 0.109 0.414 0.625 0.250 CB 0.613 ? Z: 8 6.174 1.873 0.130 0.609 0.857 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 9 7.020 1.702 0.261 0.655 0.875 0.375 CB 1.144 9 residues pruned to eliminate duplicates Z: 15 7.304 1.816 0.287 0.613 0.643 0.429 CB 1.168 15 residues pruned to eliminate duplicates Z: 7 5.370 1.911 0.454 0.698 0.833 0.167 CB 0.790 7 residues pruned to eliminate duplicates Z: 12 9.428 1.880 0.299 0.641 1.000 0.545 CB 1.021 12 residues pruned to eliminate duplicates Z: 15 12.895 1.949 0.665 0.665 0.857 0.500 CB 1.063 16 residues pruned to eliminate duplicates Z: 14 16.306 1.839 0.678 0.756 0.923 0.385 CB 1.263 14 residues pruned to eliminate duplicates Z: 15 12.516 1.831 0.461 0.650 0.929 0.429 CB 1.171 15 residues pruned to eliminate duplicates Z: 16 10.350 1.871 0.574 0.593 0.800 0.400 CB 1.038 16 residues pruned to eliminate duplicates Z: 17 14.489 1.745 0.618 0.613 0.938 0.562 CB 1.229 17 residues pruned to eliminate duplicates Z: 17 14.857 1.819 0.519 0.687 0.875 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 20 14.270 1.814 0.507 0.713 0.842 0.632 CB 1.172 20 residues pruned to eliminate duplicates Z: 18 16.325 1.847 0.519 0.762 0.941 0.588 CB 1.187 18 residues pruned to eliminate duplicates Z: 18 14.350 1.808 0.562 0.715 0.824 0.588 CB 1.232 18 residues pruned to eliminate duplicates Z: 18 11.136 1.771 0.618 0.691 0.765 0.529 CB 1.034 18 residues pruned to eliminate duplicates Z: 20 19.128 1.778 0.747 0.729 0.895 0.526 CB 1.284 21 residues pruned to eliminate duplicates Z: 13 9.961 1.815 0.238 0.644 0.833 0.333 CB 1.342 13 residues pruned to eliminate duplicates Z: 20 9.241 1.711 0.383 0.411 0.842 0.368 N 1.168 20 residues pruned to eliminate duplicates Z: 24 12.488 1.768 0.522 0.423 0.870 0.304 N 1.205 17 residues pruned to eliminate duplicates Z: 6 5.844 1.875 0.643 0.612 0.800 0.600 N 0.954 6 residues pruned to eliminate duplicates Z: 7 5.775 1.976 0.032 0.469 0.833 0.500 N 1.431 7 residues pruned to eliminate duplicates Z: 15 14.783 1.930 0.338 0.664 0.857 0.714 CA 1.534 15 residues pruned to eliminate duplicates Z: 23 19.787 1.857 0.485 0.583 0.955 0.545 CB 1.480 23 residues pruned to eliminate duplicates Z: 22 16.529 1.883 0.408 0.625 0.857 0.667 N 1.411 22 residues pruned to eliminate duplicates Z: 22 20.281 1.912 0.514 0.710 0.857 0.571 N 1.475 22 residues pruned to eliminate duplicates Z: 30 19.641 1.758 0.717 0.535 0.862 0.552 CB 1.354 30 residues pruned to eliminate duplicates Z: 14 21.493 1.942 0.650 0.729 1.000 0.538 CB 1.514 14 residues pruned to eliminate duplicates Z: 6 9.245 1.943 0.440 0.474 1.000 0.200 CA 1.518 Z: 14 20.023 1.853 0.613 0.837 1.000 0.692 CA 1.390 20 residues pruned to eliminate duplicates Z: 23 17.311 2.057 0.631 0.498 0.818 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 18 20.599 1.876 0.723 0.642 0.941 0.647 N 1.439 18 residues pruned to eliminate duplicates Z: 27 16.897 1.941 0.568 0.492 0.846 0.577 CB 1.297 27 residues pruned to eliminate duplicates Z: 27 19.514 2.019 0.638 0.556 0.808 0.654 CB 1.357 35 residues pruned to eliminate duplicates Z: 8 16.181 1.993 0.803 0.575 1.000 0.429 N 1.583 8 residues pruned to eliminate duplicates Z: 18 16.355 1.942 0.671 0.558 0.882 0.471 CB 1.309 18 residues pruned to eliminate duplicates Z: 17 18.333 2.056 0.809 0.527 0.938 0.562 CB 1.280 17 residues pruned to eliminate duplicates Z: 8 6.323 1.456 0.541 0.700 0.857 0.571 N 1.035 8 residues pruned to eliminate duplicates Z: 18 17.603 2.037 0.640 0.552 1.000 0.588 CB 1.215 17 residues pruned to eliminate duplicates Z: 8 15.874 2.011 1.192 0.423 1.000 0.714 CB 1.474 8 residues pruned to eliminate duplicates Z: 17 19.233 2.065 0.713 0.591 1.000 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 31 21.000 2.003 0.485 0.600 0.933 0.600 CB 1.256 31 residues pruned to eliminate duplicates Z: 19 14.929 1.982 0.533 0.496 0.944 0.667 CB 1.231 19 residues pruned to eliminate duplicates Z: 38 17.547 1.961 0.525 0.487 0.865 0.595 CB 1.130 38 residues pruned to eliminate duplicates Z: 17 18.662 2.059 0.825 0.539 0.938 0.750 CB 1.274 18 residues pruned to eliminate duplicates Z: 6 5.441 1.611 0.384 0.603 1.000 0.400 N 0.990 6 residues pruned to eliminate duplicates Z: 27 13.863 1.996 0.261 0.394 0.885 0.462 CB 1.366 27 residues pruned to eliminate duplicates Z: 26 16.287 1.893 0.544 0.427 0.840 0.480 N 1.431 26 residues pruned to eliminate duplicates Z: 9 9.443 2.206 0.283 0.511 0.875 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 12 11.669 2.044 0.320 0.488 1.000 0.364 CB 1.320 12 residues pruned to eliminate duplicates Z: 16 8.089 1.873 0.429 0.361 0.733 0.467 CB 1.235 16 residues pruned to eliminate duplicates Z: 19 11.980 2.133 0.208 0.409 0.944 0.500 CB 1.277 19 residues pruned to eliminate duplicates Z: 9 10.967 2.070 0.422 0.491 0.875 0.500 N 1.519 9 residues pruned to eliminate duplicates Z: 14 12.529 2.011 0.448 0.513 0.846 0.385 CB 1.393 14 residues pruned to eliminate duplicates Z: 27 12.813 1.930 0.297 0.390 0.885 0.423 CB 1.275 27 residues pruned to eliminate duplicates Z: 8 4.591 1.542 0.405 0.435 0.857 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 21 12.235 2.057 0.284 0.417 0.900 0.350 CB 1.256 21 residues pruned to eliminate duplicates Z: 22 10.647 2.034 0.307 0.400 0.762 0.333 CB 1.275 22 residues pruned to eliminate duplicates Z: 48 16.516 2.015 0.243 0.442 0.851 0.553 CB 1.200 55 residues pruned to eliminate duplicates Z: 21 7.052 1.975 0.169 0.405 0.750 0.450 CB 1.007 21 residues pruned to eliminate duplicates Z: 13 6.255 1.912 0.163 0.287 1.000 0.500 CB 1.031 13 residues pruned to eliminate duplicates Z: 12 6.788 2.001 0.126 0.377 0.909 0.364 CB 1.140 12 residues pruned to eliminate duplicates Z: 23 10.530 2.019 0.283 0.433 0.818 0.318 CB 1.135 23 residues pruned to eliminate duplicates Z: 8 4.061 1.752 0.176 0.479 0.714 0.286 CB 1.065 8 residues pruned to eliminate duplicates Z: 34 13.409 1.890 0.224 0.392 0.818 0.364 CB 1.382 34 residues pruned to eliminate duplicates Z: 51 18.656 2.040 0.328 0.393 0.900 0.500 CB 1.212 51 residues pruned to eliminate duplicates Z: 27 8.936 1.991 0.251 0.334 0.731 0.346 CB 1.154 27 residues pruned to eliminate duplicates Z: 17 7.804 1.824 0.428 0.416 0.688 0.312 CB 1.189 17 residues pruned to eliminate duplicates Z: 36 15.630 2.019 0.337 0.380 0.829 0.457 CB 1.341 36 residues pruned to eliminate duplicates Z: 29 18.186 2.127 0.336 0.562 0.929 0.536 CB 1.226 29 residues pruned to eliminate duplicates Z: 30 21.485 2.146 0.376 0.602 0.897 0.690 CB 1.367 30 residues pruned to eliminate duplicates Z: 27 19.481 2.084 0.321 0.626 0.962 0.692 CB 1.281 27 residues pruned to eliminate duplicates Z: 29 21.087 2.150 0.448 0.606 0.893 0.714 CB 1.296 29 residues pruned to eliminate duplicates Z: 34 20.029 2.131 0.351 0.518 0.879 0.545 CB 1.354 34 residues pruned to eliminate duplicates Z: 52 25.831 2.081 0.428 0.503 0.902 0.490 CB 1.345 52 residues pruned to eliminate duplicates Z: 16 20.291 2.065 0.501 0.874 0.933 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 29 20.801 2.136 0.483 0.582 0.929 0.607 CB 1.235 29 residues pruned to eliminate duplicates Z: 50 22.965 2.113 0.432 0.501 0.837 0.469 CB 1.294 50 residues pruned to eliminate duplicates Z: 29 24.613 2.117 0.598 0.614 0.893 0.643 CB 1.383 29 residues pruned to eliminate duplicates Z: 30 22.604 2.142 0.541 0.566 0.862 0.586 CB 1.383 30 residues pruned to eliminate duplicates Z: 29 23.827 2.029 0.691 0.588 0.857 0.643 CB 1.407 29 residues pruned to eliminate duplicates Z: 34 23.047 2.139 0.473 0.546 0.879 0.455 CB 1.385 34 residues pruned to eliminate duplicates Z: 36 22.726 2.199 0.506 0.484 0.886 0.543 CB 1.330 36 residues pruned to eliminate duplicates Z: 35 24.147 2.198 0.564 0.513 0.912 0.588 CB 1.304 35 residues pruned to eliminate duplicates Z: 29 25.012 2.128 0.600 0.585 0.964 0.607 CB 1.327 29 residues pruned to eliminate duplicates Z: 28 23.790 2.147 0.526 0.604 0.926 0.667 CB 1.367 28 residues pruned to eliminate duplicates Z: 25 19.565 2.165 0.390 0.543 0.917 0.458 CB 1.388 25 residues pruned to eliminate duplicates Z: 28 20.952 2.153 0.506 0.569 0.889 0.556 CB 1.309 28 residues pruned to eliminate duplicates Z: 29 22.514 2.145 0.525 0.577 0.964 0.607 CB 1.252 29 residues pruned to eliminate duplicates Z: 34 19.631 2.112 0.459 0.522 0.818 0.364 CB 1.326 34 residues pruned to eliminate duplicates Z: 33 23.357 2.111 0.647 0.542 0.906 0.562 CB 1.258 33 residues pruned to eliminate duplicates Z: 50 23.464 2.122 0.429 0.467 0.878 0.490 CB 1.302 50 residues pruned to eliminate duplicates Z: 40 20.968 2.136 0.439 0.454 0.846 0.487 CB 1.353 40 residues pruned to eliminate duplicates Z: 36 20.790 2.202 0.509 0.465 0.886 0.571 CB 1.238 36 residues pruned to eliminate duplicates Z: 20 7.903 2.147 0.178 0.262 0.947 0.368 CB 0.992 20 residues pruned to eliminate duplicates Z: 33 20.784 2.197 0.312 0.553 0.906 0.562 CB 1.335 33 residues pruned to eliminate duplicates Z: 10 6.324 2.118 0.504 0.310 0.556 0.444 CB 1.470 10 residues pruned to eliminate duplicates Z: 11 4.082 2.137 0.278 0.261 0.700 0.300 CB 0.887 11 residues pruned to eliminate duplicates Z: 35 18.189 2.120 0.443 0.484 0.824 0.324 CB 1.257 35 residues pruned to eliminate duplicates Z: 21 9.322 1.893 0.207 0.357 0.800 0.400 CB 1.330 21 residues pruned to eliminate duplicates Z: 19 17.950 2.205 0.645 0.524 0.833 0.556 CB 1.366 19 residues pruned to eliminate duplicates Z: 20 13.492 2.213 0.440 0.472 0.842 0.526 CB 1.187 20 residues pruned to eliminate duplicates Z: 31 19.146 2.105 0.499 0.412 0.833 0.567 CB 1.457 31 residues pruned to eliminate duplicates Z: 22 15.288 2.147 0.574 0.414 0.762 0.524 CB 1.417 22 residues pruned to eliminate duplicates Z: 22 21.040 2.139 0.686 0.488 0.905 0.667 CB 1.424 22 residues pruned to eliminate duplicates Z: 14 22.923 2.092 1.078 0.659 0.923 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 22 19.064 2.175 0.530 0.445 0.857 0.667 CB 1.543 22 residues pruned to eliminate duplicates Z: 24 18.692 2.153 0.680 0.439 0.783 0.609 CB 1.466 24 residues pruned to eliminate duplicates Z: 23 16.009 2.147 0.574 0.450 0.818 0.682 CB 1.300 23 residues pruned to eliminate duplicates Z: 25 15.235 2.074 0.457 0.414 0.833 0.583 CB 1.352 25 residues pruned to eliminate duplicates Z: 21 23.446 2.194 0.652 0.518 0.900 0.700 CB 1.579 21 residues pruned to eliminate duplicates Z: 12 28.009 2.073 1.105 0.763 1.000 0.727 CB 1.533 12 residues pruned to eliminate duplicates Z: 14 29.785 2.023 0.866 0.779 1.000 0.769 CB 1.712 14 residues pruned to eliminate duplicates Z: 7 10.019 1.912 0.475 0.538 1.000 0.500 N 1.398 7 residues pruned to eliminate duplicates Z: 6 7.860 1.700 0.229 0.776 1.000 0.200 O 1.319 6 residues pruned to eliminate duplicates Z: 14 4.639 1.637 -0.031 0.469 0.769 0.462 CB 1.088 14 residues pruned to eliminate duplicates Z: 9 8.827 1.920 0.178 0.490 1.000 0.250 CB 1.393 9 residues pruned to eliminate duplicates Z: 10 5.142 1.484 0.083 0.551 1.000 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 26 9.971 1.797 0.365 0.443 0.840 0.440 CB 1.026 34 residues pruned to eliminate duplicates Z: 6 5.086 1.552 0.402 0.440 1.000 0.400 N 1.112 Z: 7 6.779 1.782 0.275 0.454 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 6 4.137 1.847 0.132 0.356 0.800 0.200 CB 1.292 6 residues pruned to eliminate duplicates Z: 16 7.838 1.894 0.228 0.326 0.867 0.533 CB 1.215 11 residues pruned to eliminate duplicates Z: 8 10.947 1.878 0.633 0.592 1.000 0.857 CB 1.236 8 residues pruned to eliminate duplicates Z: 18 7.799 1.871 0.281 0.312 0.824 0.471 CB 1.180 22 residues pruned to eliminate duplicates Z: 12 9.625 1.719 0.293 0.779 0.909 0.727 CB 1.123 18 residues pruned to eliminate duplicates Z: 12 8.472 1.619 0.386 0.770 0.818 0.636 CB 1.096 12 residues pruned to eliminate duplicates Z: 15 7.086 1.758 0.176 0.537 0.714 0.357 CB 1.236 15 residues pruned to eliminate duplicates Z: 16 9.818 1.639 0.273 0.600 0.933 0.400 N 1.183 16 residues pruned to eliminate duplicates Z: 11 11.886 1.753 0.565 0.708 0.900 0.400 N 1.260 11 residues pruned to eliminate duplicates Z: 12 9.147 1.709 0.355 0.688 0.818 0.455 N 1.225 12 residues pruned to eliminate duplicates Z: 17 9.788 1.579 0.429 0.518 0.875 0.188 N 1.218 17 residues pruned to eliminate duplicates Z: 14 8.990 1.765 0.410 0.484 0.846 0.077 CB 1.204 12 residues pruned to eliminate duplicates Z: 12 8.063 1.639 0.527 0.614 0.727 0.273 CB 1.199 12 residues pruned to eliminate duplicates Z: 18 12.510 1.717 0.444 0.590 0.941 0.294 CB 1.193 18 residues pruned to eliminate duplicates Z: 13 8.493 1.719 0.330 0.601 0.833 0.167 N 1.169 13 residues pruned to eliminate duplicates Z: 16 10.230 1.745 0.378 0.573 0.800 0.333 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 9.600 1.669 0.463 0.616 0.812 0.375 N 1.084 17 residues pruned to eliminate duplicates Z: 17 10.666 1.676 0.291 0.670 0.875 0.312 N 1.204 17 residues pruned to eliminate duplicates Z: 26 12.995 1.953 0.442 0.323 0.840 0.440 CB 1.336 26 residues pruned to eliminate duplicates Z: 26 14.520 1.980 0.432 0.360 0.920 0.560 CB 1.295 25 residues pruned to eliminate duplicates Z: 7 5.510 1.350 1.090 0.441 0.833 0.333 O 1.017 7 residues pruned to eliminate duplicates Z: 24 13.268 1.880 0.509 0.325 0.826 0.435 CB 1.431 24 residues pruned to eliminate duplicates Z: 20 12.482 1.901 0.473 0.327 0.842 0.421 CB 1.468 20 residues pruned to eliminate duplicates Z: 26 19.172 1.971 0.619 0.390 0.960 0.560 CB 1.407 26 residues pruned to eliminate duplicates Z: 8 9.350 1.885 0.651 0.482 0.857 0.714 CA 1.349 8 residues pruned to eliminate duplicates Z: 26 16.052 1.979 0.486 0.375 0.920 0.400 CB 1.357 26 residues pruned to eliminate duplicates Z: 22 16.744 1.953 0.577 0.333 0.952 0.571 CB 1.496 22 residues pruned to eliminate duplicates Z: 21 16.899 1.929 0.688 0.338 0.950 0.350 CB 1.457 21 residues pruned to eliminate duplicates Z: 26 12.563 1.948 0.505 0.299 0.840 0.480 CB 1.277 26 residues pruned to eliminate duplicates Z: 19 15.314 1.977 0.678 0.313 0.889 0.500 CB 1.505 19 residues pruned to eliminate duplicates Z: 21 14.396 1.927 0.597 0.247 0.950 0.450 CB 1.475 20 residues pruned to eliminate duplicates Z: 6 5.709 1.307 1.096 0.388 1.000 0.400 O 1.050 6 residues pruned to eliminate duplicates Z: 9 9.145 1.791 0.537 0.863 1.000 0.750 CB 0.862 10 residues pruned to eliminate duplicates Z: 7 6.548 1.906 0.152 0.835 1.000 0.833 CB 0.912 7 residues pruned to eliminate duplicates Z: 9 8.038 1.800 0.523 0.776 0.875 0.750 CB 0.929 9 residues pruned to eliminate duplicates Z: 13 9.908 1.785 0.554 0.577 0.667 0.333 N 1.436 9 residues pruned to eliminate duplicates Z: 9 8.050 1.706 0.188 0.891 0.875 0.875 CB 1.153 9 residues pruned to eliminate duplicates Z: 15 8.990 1.836 0.462 0.528 0.857 0.286 CB 1.016 9 residues pruned to eliminate duplicates Z: 10 10.345 1.733 0.489 0.736 1.000 0.333 CB 1.082 10 residues pruned to eliminate duplicates 441 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 25 D: 9 E: 9 F: 8 G: 17 H: 16 I: 6 J: 8 K: 15 L: 21 M: 8 N: 11 O: 28 P: 14 Q: 18 R: 33 S: 73 T: 10 U: 19 V: 27 W: 12 X: 12 Y: 27 CC for partial structure against native data = 22.25 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.559, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.712, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3286 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 700 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.346 2.193 0.702 0.661 0.933 0.667 CB 1.555 B: 11 22.263 2.073 0.553 0.859 0.900 0.800 CB 1.788 C: 13 25.649 2.101 0.718 0.764 1.000 0.833 CB 1.623 11 residues pruned to eliminate duplicates D: 9 11.938 2.032 0.354 0.876 1.000 1.000 CB 1.115 E: 7 10.162 2.223 0.561 0.570 0.667 0.667 N 1.676 7 residues pruned to eliminate duplicates F: 10 18.949 2.115 0.457 0.840 1.000 0.667 CB 1.530 11 residues pruned to eliminate duplicates G: 13 13.001 2.107 0.779 0.431 0.750 0.500 CB 1.434 13 residues pruned to eliminate duplicates H: 7 10.259 2.230 0.801 0.487 0.667 0.667 CB 1.585 7 residues pruned to eliminate duplicates I: 19 32.057 1.933 0.877 0.869 1.000 0.778 CB 1.521 J: 16 22.691 2.129 0.412 0.885 1.000 0.800 CB 1.407 K: 6 3.807 1.707 0.595 0.732 0.800 0.600 N 0.635 L: 15 27.214 2.261 0.647 0.693 1.000 0.714 CB 1.637 15 residues pruned to eliminate duplicates M: 13 22.224 1.920 0.676 0.853 1.000 0.667 N 1.474 N: 11 19.444 2.093 0.659 0.859 0.900 0.400 CB 1.447 11 residues pruned to eliminate duplicates O: 11 8.531 1.726 0.513 0.374 0.900 0.500 CB 1.313 P: 11 12.193 1.972 0.802 0.700 0.800 0.500 CB 1.130 11 residues pruned to eliminate duplicates Q: 6 6.257 1.935 0.460 0.610 0.800 0.800 CB 1.115 R: 12 11.356 1.961 0.299 0.890 0.909 0.818 CB 1.063 S: 13 20.534 1.897 0.777 0.916 1.000 0.917 CB 1.242 12 residues pruned to eliminate duplicates T: 8 5.690 1.718 0.512 0.443 0.857 0.714 CB 1.024 U: 11 17.767 2.100 0.794 0.694 0.900 0.600 CB 1.387 11 residues pruned to eliminate duplicates V: 17 15.612 2.064 0.040 0.864 1.000 0.875 CB 1.333 17 residues pruned to eliminate duplicates W: 12 17.735 2.310 0.735 0.660 0.727 0.636 CB 1.582 12 residues pruned to eliminate duplicates X: 8 5.628 1.722 0.227 0.452 0.857 0.286 CB 1.234 Y: 9 4.830 1.741 0.073 0.463 0.875 0.625 CB 1.085 Z: 13 17.119 1.918 0.803 0.881 1.000 0.833 CB 1.034 13 residues pruned to eliminate duplicates Z: 16 11.440 1.780 0.229 0.803 0.933 0.867 CB 1.111 Z: 26 12.385 1.864 0.261 0.469 0.920 0.440 CB 1.182 Z: 13 23.456 1.986 0.478 0.875 1.000 0.667 N 1.677 13 residues pruned to eliminate duplicates Z: 13 13.533 1.713 0.578 0.851 1.000 0.750 CB 1.070 Z: 27 23.098 2.076 0.407 0.657 0.962 0.654 CB 1.394 16 residues pruned to eliminate duplicates Z: 18 14.372 2.001 0.081 0.816 1.000 0.765 CB 1.224 18 residues pruned to eliminate duplicates Z: 9 8.037 1.951 0.569 0.382 0.875 0.500 CB 1.202 Z: 13 20.391 1.956 0.638 0.835 0.917 0.833 CB 1.502 13 residues pruned to eliminate duplicates Z: 8 7.068 1.633 0.387 0.833 0.857 0.429 O 1.032 Z: 6 3.296 1.563 0.625 0.400 0.800 0.400 CB 0.805 Z: 9 9.551 1.772 0.266 0.780 1.000 0.875 CB 1.176 Z: 9 11.737 1.901 0.271 0.879 1.000 0.875 CB 1.246 6 residues pruned to eliminate duplicates Z: 10 17.109 2.178 0.459 0.768 1.000 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 13 9.327 1.865 0.570 0.352 0.833 0.417 CB 1.295 Z: 7 6.693 1.671 0.347 0.816 1.000 0.833 CB 0.923 Z: 11 9.254 1.598 0.636 0.662 1.000 0.800 CB 0.963 11 residues pruned to eliminate duplicates Z: 10 16.084 2.083 0.429 0.811 1.000 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 14 16.047 2.090 0.074 0.886 1.000 0.923 CB 1.430 14 residues pruned to eliminate duplicates Z: 16 14.646 1.980 0.577 0.847 0.933 0.733 CB 0.963 17 residues pruned to eliminate duplicates Z: 10 8.857 1.924 0.337 0.513 0.889 0.556 N 1.275 Z: 18 9.288 1.713 0.384 0.387 0.941 0.588 CB 1.138 Z: 6 5.325 1.510 0.286 0.799 0.800 0.800 CB 1.180 5 residues pruned to eliminate duplicates Z: 6 9.237 1.893 0.583 0.761 1.000 0.800 CB 1.094 8 residues pruned to eliminate duplicates Z: 11 6.177 1.715 0.763 0.233 0.800 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 22 21.081 1.781 0.870 0.744 0.857 0.429 CB 1.296 22 residues pruned to eliminate duplicates Z: 19 13.700 1.919 0.503 0.508 0.889 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 4.317 1.650 0.488 0.552 0.667 0.333 CB 0.836 10 residues pruned to eliminate duplicates Z: 9 5.568 1.817 0.408 0.426 0.750 0.625 N 1.107 9 residues pruned to eliminate duplicates Z: 18 18.717 1.977 0.698 0.519 0.941 0.706 CB 1.409 19 residues pruned to eliminate duplicates Z: 15 28.694 1.891 1.014 0.795 1.000 0.714 CB 1.555 15 residues pruned to eliminate duplicates Z: 33 20.114 2.049 0.499 0.562 0.844 0.500 CB 1.292 33 residues pruned to eliminate duplicates Z: 13 22.044 2.014 0.407 0.854 1.000 0.917 N 1.659 13 residues pruned to eliminate duplicates Z: 13 5.387 1.760 0.088 0.410 1.000 0.667 CB 0.893 9 residues pruned to eliminate duplicates Z: 11 6.422 1.840 0.284 0.467 0.800 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 17 8.861 1.989 0.274 0.381 0.750 0.375 N 1.322 8 residues pruned to eliminate duplicates Z: 6 6.398 2.101 0.572 0.855 1.000 0.800 CB 0.640 Z: 17 10.398 1.701 0.436 0.347 0.938 0.562 CB 1.340 9 residues pruned to eliminate duplicates Z: 11 10.518 1.901 0.674 0.766 1.000 0.900 CB 0.826 11 residues pruned to eliminate duplicates Z: 9 11.537 1.799 0.664 0.794 1.000 1.000 CB 1.053 10 residues pruned to eliminate duplicates Z: 17 22.030 2.025 0.492 0.858 1.000 0.750 CB 1.342 20 residues pruned to eliminate duplicates Z: 10 18.517 2.118 0.525 0.803 1.000 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 12.050 1.975 0.448 0.758 0.800 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 16.507 2.144 0.385 0.761 0.900 0.700 CB 1.549 11 residues pruned to eliminate duplicates Z: 9 7.220 1.716 0.283 0.729 1.000 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 16 7.795 1.776 0.602 0.361 0.800 0.533 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 6.316 1.961 0.423 0.195 0.857 0.571 N 1.437 8 residues pruned to eliminate duplicates Z: 7 3.041 1.740 -0.018 0.313 0.667 0.333 O 1.340 Z: 24 11.456 1.938 0.414 0.330 0.870 0.652 CB 1.208 29 residues pruned to eliminate duplicates Z: 16 16.703 2.081 0.282 0.867 1.000 0.800 CB 1.182 16 residues pruned to eliminate duplicates Z: 6 5.612 1.544 0.214 0.728 1.000 0.600 CB 1.091 Z: 9 4.599 1.528 0.219 0.308 1.000 0.750 N 1.080 Z: 11 10.576 1.741 0.151 0.870 0.900 0.700 CB 1.354 10 residues pruned to eliminate duplicates Z: 13 5.919 1.985 0.465 0.216 0.750 0.333 CB 1.095 13 residues pruned to eliminate duplicates Z: 10 3.911 1.461 0.136 0.340 0.778 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 6 3.672 1.903 0.075 0.431 0.600 0.400 CB 1.437 5 residues pruned to eliminate duplicates Z: 15 20.401 1.884 0.470 0.853 0.929 0.786 CB 1.567 14 residues pruned to eliminate duplicates Z: 9 5.670 1.762 0.219 0.480 0.875 0.500 CB 1.089 Z: 8 8.349 1.768 0.668 0.608 0.714 0.429 CB 1.352 Z: 16 12.685 2.044 0.449 0.803 0.733 0.600 CB 1.158 16 residues pruned to eliminate duplicates Z: 13 24.282 1.990 0.620 0.851 1.000 0.750 N 1.610 13 residues pruned to eliminate duplicates Z: 6 13.215 1.795 0.561 0.824 1.000 0.800 CB 1.592 Z: 9 2.519 1.755 -0.003 0.308 0.875 0.500 CB 0.720 9 residues pruned to eliminate duplicates Z: 8 4.869 1.564 0.448 0.529 0.714 0.571 CB 1.106 Z: 36 24.953 1.917 0.570 0.602 0.886 0.657 CB 1.436 30 residues pruned to eliminate duplicates Z: 6 4.542 1.496 0.714 0.618 0.600 0.600 O 1.181 6 residues pruned to eliminate duplicates Z: 6 2.955 1.648 0.544 0.420 0.800 0.600 CB 0.706 Z: 11 3.360 1.559 0.332 0.409 0.800 0.300 CB 0.703 Z: 14 10.271 1.677 0.342 0.852 1.000 0.692 CB 0.936 Z: 16 10.913 1.646 0.447 0.554 0.933 0.533 CB 1.202 Z: 11 4.343 1.639 0.801 0.182 0.500 0.400 CA 1.365 Z: 12 14.386 1.671 0.680 0.706 0.909 0.545 CB 1.410 10 residues pruned to eliminate duplicates Z: 13 23.511 2.108 0.630 0.767 0.917 0.833 N 1.701 13 residues pruned to eliminate duplicates Z: 22 24.230 1.796 0.897 0.858 0.905 0.762 CB 1.263 22 residues pruned to eliminate duplicates Z: 7 6.316 1.864 0.477 0.486 0.667 0.500 CB 1.424 6 residues pruned to eliminate duplicates Z: 11 6.232 1.446 0.442 0.500 1.000 0.600 CB 0.945 Z: 8 6.459 1.589 0.458 0.746 0.714 0.714 N 1.184 8 residues pruned to eliminate duplicates Z: 8 3.556 1.652 -0.131 0.856 1.000 0.714 CB 0.690 Z: 14 15.716 1.710 0.624 0.798 0.923 0.538 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 7.436 1.692 0.443 0.720 0.800 0.400 O 1.396 Z: 11 14.400 1.988 0.266 0.761 0.900 0.700 CB 1.595 11 residues pruned to eliminate duplicates Z: 9 6.337 1.754 0.391 0.844 0.875 0.875 CB 0.781 9 residues pruned to eliminate duplicates 6 1.787 1.962 0.181 0.869 1.000 1.000 CB 0.252 ? Z: 11 23.670 2.157 1.041 0.794 0.900 0.800 CB 1.460 11 residues pruned to eliminate duplicates Z: 13 7.442 1.432 0.403 0.763 0.917 0.500 CB 0.924 Z: 6 2.847 1.581 0.054 0.726 1.000 0.800 CB 0.623 Z: 21 22.511 1.834 0.762 0.862 0.950 0.600 CB 1.204 21 residues pruned to eliminate duplicates Z: 11 10.662 1.713 0.099 0.846 1.000 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 12.003 1.652 0.462 0.880 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 7 4.422 1.818 0.498 0.851 1.000 1.000 CB 0.491 Z: 17 17.935 2.012 0.723 0.558 0.875 0.750 CB 1.397 18 residues pruned to eliminate duplicates Z: 7 4.963 1.548 0.919 0.678 0.833 0.667 CB 0.695 Z: 13 10.534 1.823 0.163 0.780 0.917 0.750 CA 1.223 17 residues pruned to eliminate duplicates Z: 10 5.601 1.791 0.508 0.830 0.889 0.889 CB 0.584 8 residues pruned to eliminate duplicates Z: 12 9.673 1.652 0.890 0.770 0.818 0.455 CB 0.898 7 residues pruned to eliminate duplicates Z: 7 4.580 2.180 0.410 0.083 0.833 0.500 CB 1.252 6 residues pruned to eliminate duplicates Z: 14 20.100 2.021 0.620 0.784 0.846 0.615 CB 1.568 14 residues pruned to eliminate duplicates Z: 26 14.077 1.945 0.443 0.299 0.960 0.600 CB 1.308 24 residues pruned to eliminate duplicates Z: 10 18.266 1.927 0.994 0.855 1.000 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 6 6.289 1.894 0.310 0.642 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 29 20.387 2.106 0.353 0.600 0.893 0.464 CB 1.376 29 residues pruned to eliminate duplicates Z: 8 5.899 1.734 0.323 0.750 1.000 0.714 CB 0.777 Z: 6 8.074 1.829 0.699 0.666 1.000 0.600 CB 0.996 Z: 6 6.134 1.665 0.500 0.482 1.000 0.800 CB 1.118 Z: 19 13.036 1.695 0.443 0.799 0.944 0.667 CB 1.024 17 residues pruned to eliminate duplicates Z: 11 8.770 1.593 0.322 0.777 0.900 0.600 O 1.146 11 residues pruned to eliminate duplicates Z: 7 8.971 2.098 0.529 0.416 0.833 0.667 N 1.496 7 residues pruned to eliminate duplicates Z: 15 12.570 1.648 0.532 0.739 0.929 0.643 CB 1.157 15 residues pruned to eliminate duplicates Z: 11 8.864 1.603 0.528 0.812 0.900 0.600 CB 0.969 14 residues pruned to eliminate duplicates Z: 9 9.210 1.579 0.800 0.771 0.875 0.625 N 1.030 8 residues pruned to eliminate duplicates Z: 19 12.306 1.915 0.460 0.395 0.833 0.556 CB 1.390 19 residues pruned to eliminate duplicates Z: 9 3.264 1.519 0.519 0.296 0.750 0.375 CB 0.838 9 residues pruned to eliminate duplicates Z: 9 8.609 1.666 0.506 0.890 1.000 0.625 CB 0.873 9 residues pruned to eliminate duplicates Z: 15 13.105 1.841 0.339 0.843 0.929 0.714 CB 1.140 15 residues pruned to eliminate duplicates Z: 12 14.254 1.744 0.935 0.849 0.818 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 4.919 1.584 0.606 0.529 0.833 0.500 CB 0.920 Z: 8 8.694 1.924 0.176 0.670 1.000 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 11 3.221 1.405 0.437 0.200 0.800 0.500 CB 0.901 Z: 6 5.745 1.844 0.040 0.882 1.000 1.000 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 4.800 1.676 0.737 0.356 0.800 0.400 CB 1.077 Z: 6 3.377 1.599 0.017 0.661 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 8 4.827 1.704 0.209 0.526 1.000 0.571 CB 0.863 Z: 18 12.049 1.759 0.239 0.875 0.882 0.765 CB 1.105 18 residues pruned to eliminate duplicates Z: 10 8.471 1.742 0.180 0.534 1.000 0.333 N 1.328 8 residues pruned to eliminate duplicates Z: 9 6.383 1.536 0.471 0.631 0.875 0.500 N 1.009 Z: 15 7.606 1.693 0.032 0.608 0.929 0.500 CB 1.131 Z: 13 11.730 1.708 0.536 0.784 0.917 0.500 CB 1.096 13 residues pruned to eliminate duplicates 6 1.529 1.766 0.762 0.851 1.000 0.800 CB 0.163 ? Z: 6 2.208 1.637 0.061 0.296 0.800 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 9 6.012 1.912 0.477 0.454 0.750 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 18 16.644 2.023 0.200 0.798 0.941 0.765 CB 1.361 18 residues pruned to eliminate duplicates Z: 7 2.706 1.469 0.332 0.309 0.667 0.333 O 1.047 Z: 8 7.161 1.670 0.327 0.815 0.857 0.714 N 1.084 8 residues pruned to eliminate duplicates Z: 19 17.536 1.765 0.456 0.882 1.000 0.778 CB 1.164 19 residues pruned to eliminate duplicates 7 1.465 1.740 0.089 0.444 0.833 0.833 CB 0.401 ? Z: 8 3.096 1.604 0.119 0.372 0.857 0.571 CB 0.872 Z: 8 2.894 1.279 0.601 0.287 0.857 0.143 CB 0.792 Z: 6 2.538 1.604 0.119 0.397 0.600 0.600 CA 1.175 Z: 8 4.760 1.728 0.200 0.388 0.857 0.429 CB 1.140 Z: 15 10.865 1.800 1.284 0.790 0.857 0.500 CB 0.638 15 residues pruned to eliminate duplicates Z: 8 13.295 1.698 0.619 0.832 1.000 0.571 O 1.372 8 residues pruned to eliminate duplicates Z: 7 8.911 1.698 0.438 0.859 1.000 0.833 CB 1.097 7 residues pruned to eliminate duplicates Z: 15 6.507 1.694 0.163 0.502 0.786 0.500 CB 1.121 10 residues pruned to eliminate duplicates Z: 13 17.746 1.718 0.646 0.890 1.000 0.833 N 1.304 13 residues pruned to eliminate duplicates Z: 19 17.572 1.915 0.632 0.571 0.944 0.778 CB 1.309 19 residues pruned to eliminate duplicates Z: 9 9.632 1.633 0.292 0.867 0.875 0.875 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 2.708 1.526 0.257 0.258 0.667 0.500 CA 1.141 Z: 19 14.127 1.709 0.509 0.822 0.944 0.722 CB 1.034 19 residues pruned to eliminate duplicates Z: 7 6.407 1.520 0.610 0.763 1.000 0.833 CB 0.846 7 residues pruned to eliminate duplicates Z: 11 4.617 1.451 0.091 0.431 1.000 0.600 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 3.257 1.294 0.321 0.512 0.800 0.400 C 1.052 Z: 20 11.623 1.915 0.250 0.460 0.842 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 10 5.710 1.804 0.121 0.414 0.889 0.556 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 5.476 1.612 0.161 0.492 1.000 0.571 CB 1.115 9 residues pruned to eliminate duplicates Z: 20 23.903 1.774 0.942 0.781 0.947 0.368 CB 1.311 20 residues pruned to eliminate duplicates Z: 10 3.860 1.700 0.033 0.325 0.778 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 7 3.353 1.933 0.359 0.301 0.667 0.333 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 2.586 1.268 -0.109 0.827 1.000 0.600 O 0.772 Z: 7 5.917 1.469 0.672 0.748 1.000 0.833 CB 0.788 5 residues pruned to eliminate duplicates Z: 9 4.400 1.429 0.499 0.472 0.875 0.500 CB 0.855 9 residues pruned to eliminate duplicates 6 1.394 1.411 0.101 0.158 0.600 0.200 CB 1.016 ? Z: 7 5.345 1.289 0.545 0.603 1.000 0.500 N 0.993 Z: 7 7.084 1.657 0.860 0.701 1.000 0.833 CB 0.781 Z: 23 9.713 1.935 0.369 0.313 0.864 0.455 CB 1.114 23 residues pruned to eliminate duplicates 9 1.130 1.494 0.063 0.343 0.500 0.250 N 0.597 ? Z: 12 5.563 1.692 0.215 0.523 0.727 0.455 CB 1.096 12 residues pruned to eliminate duplicates Z: 7 5.657 1.571 0.897 0.452 0.833 0.667 N 0.977 Z: 9 4.470 1.582 0.195 0.458 0.875 0.625 CB 0.998 Z: 8 4.254 1.764 0.348 0.573 0.714 0.429 CB 0.882 Z: 13 7.897 1.670 0.503 0.880 1.000 0.833 CB 0.658 13 residues pruned to eliminate duplicates Z: 20 15.874 1.618 0.594 0.864 0.895 0.789 CB 1.157 20 residues pruned to eliminate duplicates Z: 8 4.963 1.568 0.560 0.330 0.857 0.429 CB 1.078 Z: 8 5.986 1.679 0.465 0.691 1.000 0.571 CB 0.772 Z: 9 9.547 1.730 0.505 0.771 0.875 0.750 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 11.299 1.750 0.226 0.837 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 6.345 1.373 0.541 0.640 0.800 0.700 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 7.232 1.594 0.202 0.688 1.000 0.500 N 1.123 8 residues pruned to eliminate duplicates Z: 9 12.167 1.686 0.974 0.814 1.000 0.375 N 0.984 6 residues pruned to eliminate duplicates Z: 11 11.018 1.820 0.479 0.550 1.000 0.900 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 2.534 1.571 -0.231 0.353 0.833 0.333 CB 1.205 Z: 7 5.611 2.150 0.028 0.415 1.000 0.333 CB 1.132 Z: 6 2.837 1.448 0.379 0.294 1.000 0.400 CB 0.801 Z: 6 3.513 1.442 0.319 0.285 1.000 0.400 N 1.052 Z: 8 3.725 1.722 0.815 0.246 0.571 0.429 N 1.057 Z: 7 5.853 1.696 0.339 0.398 0.833 0.500 N 1.407 Z: 13 6.678 1.724 0.472 0.288 0.917 0.417 CB 1.052 10 residues pruned to eliminate duplicates Z: 10 4.395 1.477 0.208 0.414 0.778 0.333 O 1.155 10 residues pruned to eliminate duplicates Z: 6 3.507 1.725 0.179 0.484 0.600 0.600 CB 1.306 6 residues pruned to eliminate duplicates Z: 7 7.490 2.072 0.216 0.420 1.000 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 13 14.335 1.815 0.423 0.910 1.000 1.000 CB 1.136 13 residues pruned to eliminate duplicates Z: 11 4.462 1.473 0.467 0.301 0.800 0.400 N 1.019 Z: 13 12.373 1.927 0.536 0.615 0.917 0.500 CB 1.181 21 residues pruned to eliminate duplicates Z: 19 5.849 1.601 0.476 0.239 0.722 0.333 CB 1.093 9 residues pruned to eliminate duplicates Z: 21 23.685 2.144 0.700 0.597 0.950 0.650 CB 1.394 28 residues pruned to eliminate duplicates Z: 6 2.961 1.297 0.938 0.289 0.800 0.600 C 0.835 Z: 10 5.673 1.654 0.706 0.344 0.889 0.444 CB 0.893 12 residues pruned to eliminate duplicates Z: 10 7.704 1.585 0.425 0.549 0.889 0.222 CB 1.219 10 residues pruned to eliminate duplicates Z: 7 2.023 1.274 0.186 0.205 0.833 0.333 N 0.930 Z: 17 13.733 1.777 0.446 0.844 0.938 0.688 CB 1.060 17 residues pruned to eliminate duplicates Z: 8 4.165 1.527 0.583 0.317 0.714 0.429 N 1.117 8 residues pruned to eliminate duplicates Z: 8 9.796 1.865 0.293 0.609 1.000 0.429 N 1.385 7 residues pruned to eliminate duplicates Z: 8 5.279 1.425 0.407 0.648 0.857 0.714 CB 1.011 Z: 7 9.456 1.636 0.862 0.824 0.833 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 19 15.933 1.719 0.410 0.887 0.944 0.778 CB 1.182 19 residues pruned to eliminate duplicates Z: 7 3.859 1.185 0.682 0.441 0.833 0.500 O 1.008 Z: 10 5.079 1.624 0.250 0.347 0.889 0.556 CB 1.108 7 residues pruned to eliminate duplicates Z: 12 4.486 1.465 0.319 0.472 0.818 0.364 CB 0.880 Z: 7 2.535 1.530 -0.089 0.320 0.833 0.500 CB 1.086 Z: 7 4.548 1.483 0.160 0.584 1.000 0.333 N 0.996 Z: 10 5.429 1.550 0.602 0.466 0.667 0.444 CB 1.132 6 residues pruned to eliminate duplicates Z: 12 11.936 1.941 0.465 0.679 0.818 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 8 4.230 1.439 0.442 0.381 0.714 0.571 CA 1.224 Z: 12 8.154 1.521 0.281 0.767 1.000 0.909 CB 0.996 13 residues pruned to eliminate duplicates Z: 9 2.856 1.419 -0.007 0.215 0.875 0.375 O 1.145 Z: 6 5.308 1.699 0.206 0.599 1.000 0.800 CB 1.054 Z: 23 14.093 1.970 0.429 0.341 0.955 0.636 CB 1.329 23 residues pruned to eliminate duplicates Z: 6 6.611 1.599 0.725 0.650 1.000 0.800 CB 0.932 Z: 14 8.337 1.801 0.138 0.428 0.923 0.385 CB 1.316 14 residues pruned to eliminate duplicates Z: 9 7.389 2.226 0.374 0.163 1.000 0.375 CB 1.288 11 residues pruned to eliminate duplicates Z: 6 6.253 1.816 0.391 0.498 0.800 0.600 CB 1.387 Z: 8 7.507 1.730 0.356 0.701 1.000 0.714 CB 1.007 Z: 8 2.844 1.549 0.726 0.337 1.000 0.429 CB 0.480 8 residues pruned to eliminate duplicates Z: 11 6.190 1.848 0.228 0.350 0.700 0.500 N 1.449 11 residues pruned to eliminate duplicates Z: 8 14.745 2.162 0.560 0.853 1.000 0.857 CB 1.221 8 residues pruned to eliminate duplicates 7 1.844 1.325 1.008 0.292 0.667 0.500 CB 0.536 ? Z: 18 14.339 2.057 0.301 0.479 1.000 0.588 CB 1.327 23 residues pruned to eliminate duplicates Z: 14 12.505 1.816 0.288 0.849 0.923 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 13 9.176 1.428 0.504 0.832 0.917 0.667 CB 1.010 12 residues pruned to eliminate duplicates Z: 6 2.010 1.400 0.883 0.271 0.800 0.400 CB 0.553 Z: 10 4.354 1.740 0.794 0.458 0.778 0.556 CB 0.624 Z: 8 3.824 1.485 0.144 0.479 0.857 0.571 N 1.013 Z: 15 9.566 1.529 0.765 0.614 0.786 0.357 CB 1.083 14 residues pruned to eliminate duplicates Z: 8 4.427 1.850 -0.092 0.352 1.000 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 5.726 1.385 0.402 0.786 1.000 0.600 N 1.025 Z: 6 8.378 1.881 0.840 0.481 0.800 0.600 O 1.380 6 1.827 1.409 0.023 0.613 0.800 0.600 CB 0.637 ? Z: 15 11.810 1.765 0.348 0.838 0.929 0.786 CB 1.068 15 residues pruned to eliminate duplicates Z: 6 4.575 1.532 0.776 0.370 1.000 0.600 CB 0.864 Z: 7 3.655 1.441 0.349 0.381 0.833 0.167 O 1.045 7 residues pruned to eliminate duplicates Z: 13 10.915 1.726 0.144 0.838 1.000 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 7 4.872 1.542 0.607 0.382 0.833 0.500 O 1.092 Z: 17 15.953 1.775 0.566 0.845 0.875 0.688 CB 1.219 17 residues pruned to eliminate duplicates Z: 6 3.649 1.666 0.494 0.248 0.800 0.600 N 1.096 Z: 8 6.301 1.310 0.663 0.631 1.000 0.286 N 0.966 Z: 22 24.316 1.780 0.771 0.843 0.952 0.667 CB 1.316 22 residues pruned to eliminate duplicates Z: 11 5.072 1.792 0.030 0.369 0.900 0.400 CB 1.111 Z: 7 3.350 1.350 0.018 0.489 1.000 0.500 CB 1.006 Z: 8 2.874 1.153 0.621 0.561 0.714 0.571 CB 0.767 Z: 10 4.068 1.956 -0.016 0.367 0.667 0.333 CB 1.219 6 1.963 1.207 0.458 0.337 0.800 0.400 CB 0.744 ? Z: 6 4.109 1.862 0.522 0.808 1.000 0.800 CB 0.496 6 1.881 1.288 -0.073 0.288 1.000 0.800 CB 0.895 ? Z: 8 4.856 1.362 0.209 0.670 0.857 0.714 CB 1.111 Z: 15 8.062 1.680 0.286 0.361 0.929 0.571 CB 1.247 15 residues pruned to eliminate duplicates Z: 11 3.138 1.512 0.509 0.162 0.700 0.300 CB 0.939 7 residues pruned to eliminate duplicates Z: 13 12.487 1.906 0.476 0.498 1.000 0.667 CB 1.283 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.574 1.751 0.015 0.398 0.800 0.800 CB 0.901 6 residues pruned to eliminate duplicates Z: 8 6.593 1.773 0.184 0.511 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 6 2.277 1.263 0.044 0.448 0.800 0.600 N 1.018 6 residues pruned to eliminate duplicates Z: 8 9.609 1.650 0.468 0.867 1.000 1.000 CB 1.097 7 residues pruned to eliminate duplicates Z: 8 5.610 1.696 0.102 0.802 1.000 0.857 CB 0.871 8 residues pruned to eliminate duplicates Z: 9 4.625 1.620 0.160 0.576 0.875 0.625 N 0.924 9 residues pruned to eliminate duplicates Z: 8 4.389 1.628 0.298 0.791 0.857 0.571 CB 0.710 8 residues pruned to eliminate duplicates Z: 18 13.754 1.787 0.464 0.800 0.882 0.647 CB 1.111 18 residues pruned to eliminate duplicates Z: 6 5.141 1.830 0.244 0.575 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 9.934 1.769 0.384 0.740 0.846 0.692 CB 1.073 14 residues pruned to eliminate duplicates Z: 14 11.525 1.757 0.359 0.616 0.923 0.462 CB 1.301 14 residues pruned to eliminate duplicates Z: 18 14.009 1.802 0.449 0.771 0.882 0.706 CB 1.160 18 residues pruned to eliminate duplicates Z: 18 15.335 1.815 0.448 0.700 0.941 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 17 10.539 1.670 0.495 0.610 0.938 0.562 CB 1.015 17 residues pruned to eliminate duplicates Z: 8 6.919 1.947 0.145 0.604 0.857 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 19 16.205 1.788 0.478 0.874 0.944 0.778 CB 1.114 19 residues pruned to eliminate duplicates Z: 18 13.873 1.726 0.615 0.882 0.882 0.706 CB 0.989 18 residues pruned to eliminate duplicates Z: 11 12.446 1.796 0.547 0.802 1.000 0.900 CB 1.088 11 residues pruned to eliminate duplicates Z: 21 13.367 1.705 0.533 0.709 0.900 0.550 CB 1.051 21 residues pruned to eliminate duplicates Z: 21 15.490 1.746 0.572 0.750 0.950 0.550 CB 1.063 21 residues pruned to eliminate duplicates Z: 25 17.510 1.697 0.528 0.801 0.958 0.792 CB 1.106 25 residues pruned to eliminate duplicates Z: 25 16.482 1.673 0.663 0.757 0.875 0.708 CB 1.100 25 residues pruned to eliminate duplicates Z: 17 12.427 1.678 0.588 0.695 0.812 0.375 CB 1.201 17 residues pruned to eliminate duplicates Z: 8 5.156 1.477 0.687 0.434 0.857 0.286 N 0.977 Z: 23 18.345 1.707 0.756 0.873 0.955 0.727 CB 0.995 27 residues pruned to eliminate duplicates Z: 7 3.821 1.297 0.636 0.322 0.833 0.333 N 1.074 Z: 6 2.546 1.155 0.380 0.372 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 4.971 1.563 0.184 0.463 0.875 0.500 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 2.061 1.321 0.069 0.357 1.000 0.400 N 0.762 Z: 10 2.969 1.451 -0.071 0.587 0.778 0.333 CB 0.868 8 residues pruned to eliminate duplicates Z: 9 2.889 1.368 0.086 0.501 0.875 0.250 CB 0.786 8 residues pruned to eliminate duplicates Z: 10 7.583 1.632 0.443 0.711 0.778 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 3.018 1.478 0.154 0.557 1.000 0.667 CB 0.683 7 residues pruned to eliminate duplicates Z: 6 5.621 1.645 0.381 0.513 0.800 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 9 8.152 1.742 0.815 0.633 0.625 0.375 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 12.553 1.769 0.663 0.695 0.875 0.500 CB 1.443 8 residues pruned to eliminate duplicates Z: 9 10.302 1.777 0.708 0.676 0.750 0.375 CB 1.361 15 residues pruned to eliminate duplicates Z: 6 2.977 1.683 0.585 0.594 0.400 0.200 N 1.140 6 residues pruned to eliminate duplicates Z: 7 7.391 1.766 0.478 0.716 0.833 0.500 N 1.141 7 residues pruned to eliminate duplicates Z: 9 8.822 1.708 0.823 0.538 0.875 0.500 CB 1.103 9 residues pruned to eliminate duplicates Z: 7 2.829 1.513 0.528 0.292 0.667 0.500 N 0.947 7 residues pruned to eliminate duplicates Z: 7 3.600 1.525 0.375 0.451 0.833 0.333 N 0.884 7 residues pruned to eliminate duplicates Z: 6 5.545 1.909 0.576 0.762 1.000 0.800 CB 0.653 8 residues pruned to eliminate duplicates Z: 8 4.164 1.735 0.402 0.666 1.000 0.429 CB 0.555 8 residues pruned to eliminate duplicates Z: 8 3.539 1.760 0.455 0.473 1.000 0.429 CB 0.537 7 residues pruned to eliminate duplicates Z: 8 6.358 1.640 0.610 0.661 1.000 0.571 CB 0.784 8 residues pruned to eliminate duplicates Z: 8 6.985 1.530 0.190 0.804 1.000 0.714 O 1.112 8 residues pruned to eliminate duplicates Z: 15 10.236 1.765 0.276 0.699 0.857 0.571 CB 1.182 15 residues pruned to eliminate duplicates Z: 14 12.799 1.743 0.240 0.776 1.000 0.769 CB 1.287 14 residues pruned to eliminate duplicates Z: 12 8.711 1.753 0.244 0.623 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 13 10.104 1.940 0.128 0.592 1.000 0.833 CB 1.220 13 residues pruned to eliminate duplicates Z: 14 10.044 1.832 0.110 0.576 1.000 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 12 9.419 1.901 0.201 0.608 0.909 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 13 9.412 1.787 0.277 0.593 0.917 0.583 CB 1.189 13 residues pruned to eliminate duplicates Z: 6 5.542 1.807 0.411 0.640 0.800 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 11.026 1.943 0.292 0.671 1.000 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 8 5.002 1.859 0.182 0.411 0.857 0.286 CB 1.101 8 residues pruned to eliminate duplicates Z: 11 3.977 1.746 0.029 0.372 0.800 0.300 CB 1.004 11 residues pruned to eliminate duplicates Z: 12 3.993 1.778 0.089 0.259 0.727 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 9.450 2.031 0.342 0.669 0.917 0.750 CB 0.935 13 residues pruned to eliminate duplicates Z: 13 8.692 2.038 0.575 0.297 0.667 0.417 CB 1.471 13 residues pruned to eliminate duplicates Z: 9 9.074 2.019 0.667 0.551 0.750 0.500 CB 1.210 10 residues pruned to eliminate duplicates Z: 10 7.672 1.802 0.734 0.781 1.000 0.667 CB 0.639 10 residues pruned to eliminate duplicates Z: 8 7.742 2.054 0.454 0.715 0.714 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 17 20.974 2.071 0.786 0.704 0.875 0.375 CB 1.346 15 residues pruned to eliminate duplicates Z: 20 23.960 1.977 0.824 0.841 1.000 0.737 CB 1.137 22 residues pruned to eliminate duplicates Z: 15 12.080 1.790 0.675 0.795 0.929 0.643 CB 0.895 15 residues pruned to eliminate duplicates Z: 9 11.952 2.021 0.555 0.727 0.875 0.375 N 1.252 9 residues pruned to eliminate duplicates Z: 14 17.319 2.074 1.101 0.738 0.769 0.462 CB 1.157 14 residues pruned to eliminate duplicates Z: 11 18.088 2.139 0.992 0.801 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 23 24.589 1.991 0.912 0.800 1.000 0.727 CB 1.060 21 residues pruned to eliminate duplicates Z: 15 17.940 1.858 0.789 0.835 0.929 0.786 CB 1.163 16 residues pruned to eliminate duplicates Z: 21 20.466 1.903 0.982 0.865 0.900 0.600 CB 0.987 21 residues pruned to eliminate duplicates Z: 23 25.431 2.030 0.884 0.819 0.955 0.682 CB 1.126 23 residues pruned to eliminate duplicates Z: 11 7.202 1.753 0.455 0.524 0.700 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 13.257 1.833 0.704 0.797 0.833 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 21 19.707 1.998 0.725 0.754 0.900 0.400 CB 1.133 21 residues pruned to eliminate duplicates Z: 11 9.068 1.757 0.527 0.703 0.800 0.300 CB 1.111 11 residues pruned to eliminate duplicates 6 1.987 1.633 0.236 0.281 0.600 0.400 CB 0.940 ? Z: 8 3.528 1.584 -0.028 0.643 0.857 0.571 CB 0.884 8 residues pruned to eliminate duplicates Z: 9 5.550 1.675 0.443 0.515 0.750 0.250 CB 1.066 9 residues pruned to eliminate duplicates Z: 12 7.648 1.615 0.676 0.625 0.727 0.455 CB 1.041 12 residues pruned to eliminate duplicates Z: 8 5.243 1.507 0.314 0.523 1.000 0.429 N 0.979 8 residues pruned to eliminate duplicates Z: 12 7.554 1.580 0.618 0.587 0.909 0.636 CB 0.902 12 residues pruned to eliminate duplicates Z: 12 8.455 1.572 0.679 0.656 0.909 0.273 CB 0.919 12 residues pruned to eliminate duplicates Z: 11 10.405 1.657 0.569 0.741 0.900 0.300 CB 1.133 12 residues pruned to eliminate duplicates Z: 12 11.409 1.585 0.422 0.808 1.000 0.636 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 11.692 1.682 0.667 0.687 1.000 0.600 CB 1.111 11 residues pruned to eliminate duplicates Z: 7 2.677 1.562 0.035 0.500 0.667 0.500 CB 1.014 Z: 8 8.584 1.639 0.350 0.747 1.000 0.714 N 1.176 Z: 9 6.730 1.676 -0.013 0.692 0.875 0.375 N 1.379 9 residues pruned to eliminate duplicates Z: 9 6.749 1.751 0.015 0.618 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 9.060 1.764 0.408 0.641 0.875 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 3.924 1.641 0.284 0.062 0.875 0.375 N 1.338 Z: 9 9.276 1.764 0.397 0.470 0.875 0.750 O 1.567 16 residues pruned to eliminate duplicates Z: 9 5.144 1.458 0.334 0.608 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 8 7.231 1.684 0.242 0.577 1.000 0.714 CB 1.213 8 residues pruned to eliminate duplicates Z: 9 10.088 1.690 0.262 0.682 1.000 0.375 CB 1.415 9 residues pruned to eliminate duplicates Z: 13 8.433 1.640 0.464 0.468 0.833 0.583 C 1.258 13 residues pruned to eliminate duplicates Z: 12 13.299 1.895 0.467 0.681 0.909 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 16 12.837 1.770 0.499 0.546 0.867 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 11 8.810 1.838 0.394 0.695 0.900 0.900 CB 1.011 11 residues pruned to eliminate duplicates Z: 12 10.156 1.911 0.533 0.622 0.727 0.727 CB 1.280 12 residues pruned to eliminate duplicates Z: 13 14.830 1.982 0.471 0.758 0.917 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 10.082 1.993 0.559 0.681 0.800 0.600 CB 1.086 11 residues pruned to eliminate duplicates Z: 12 14.590 1.964 0.601 0.855 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 15 15.085 1.979 0.617 0.752 0.929 0.643 CB 1.083 15 residues pruned to eliminate duplicates Z: 13 12.122 1.895 0.487 0.801 0.917 0.750 CB 1.041 13 residues pruned to eliminate duplicates Z: 9 11.184 1.845 0.401 0.805 0.875 0.500 CB 1.339 10 residues pruned to eliminate duplicates Z: 8 11.682 1.845 0.583 0.796 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 5.225 1.582 0.389 0.663 1.000 0.800 CB 0.915 6 residues pruned to eliminate duplicates Z: 14 25.675 2.299 0.654 0.737 0.923 0.769 CB 1.640 14 residues pruned to eliminate duplicates Z: 8 9.817 2.150 0.628 0.511 0.714 0.429 N 1.468 8 residues pruned to eliminate duplicates Z: 15 23.279 2.268 0.522 0.688 0.929 0.643 CB 1.633 15 residues pruned to eliminate duplicates Z: 15 28.275 2.323 0.772 0.702 0.929 0.643 CB 1.645 15 residues pruned to eliminate duplicates Z: 15 26.932 2.269 0.690 0.674 0.929 0.571 CB 1.722 15 residues pruned to eliminate duplicates Z: 14 28.684 2.389 0.654 0.716 0.923 0.692 CB 1.794 14 residues pruned to eliminate duplicates Z: 15 27.993 2.281 0.727 0.708 0.929 0.643 CB 1.693 15 residues pruned to eliminate duplicates Z: 12 19.333 2.153 0.618 0.729 0.909 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 14 31.138 2.398 0.862 0.710 0.923 0.615 CB 1.731 14 residues pruned to eliminate duplicates Z: 16 24.557 2.216 0.772 0.641 0.867 0.733 CB 1.633 16 residues pruned to eliminate duplicates Z: 13 14.329 2.148 0.795 0.317 0.833 0.333 N 1.576 13 residues pruned to eliminate duplicates Z: 15 24.876 2.264 0.602 0.655 0.929 0.643 CB 1.708 15 residues pruned to eliminate duplicates Z: 7 7.059 1.831 0.430 0.659 0.833 0.167 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 8.265 1.767 0.286 0.635 1.000 0.444 CB 1.068 10 residues pruned to eliminate duplicates Z: 7 11.735 1.744 0.681 0.868 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 15 13.106 1.747 0.871 0.556 0.857 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 19 15.517 1.665 0.839 0.560 0.944 0.278 CB 1.193 19 residues pruned to eliminate duplicates Z: 14 12.694 1.730 0.740 0.639 0.923 0.462 CB 1.113 14 residues pruned to eliminate duplicates Z: 13 14.038 1.829 0.627 0.774 0.833 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 14 10.561 1.757 0.603 0.692 0.769 0.385 CB 1.134 14 residues pruned to eliminate duplicates Z: 15 14.539 1.792 0.646 0.627 0.857 0.429 CB 1.364 15 residues pruned to eliminate duplicates Z: 16 13.029 1.799 0.386 0.690 0.867 0.400 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 14.665 1.799 0.508 0.862 0.933 0.467 CB 1.098 16 residues pruned to eliminate duplicates Z: 15 16.969 1.860 0.562 0.771 0.929 0.429 CB 1.323 15 residues pruned to eliminate duplicates Z: 17 16.752 1.808 0.553 0.806 1.000 0.750 CB 1.142 17 residues pruned to eliminate duplicates Z: 12 9.149 1.823 0.371 0.718 0.909 0.364 CB 0.997 12 residues pruned to eliminate duplicates Z: 6 2.949 1.619 0.304 0.636 0.600 0.200 CB 0.916 6 residues pruned to eliminate duplicates Z: 15 9.559 1.773 0.353 0.657 0.929 0.286 CB 0.991 15 residues pruned to eliminate duplicates Z: 15 10.557 1.691 0.626 0.491 0.857 0.500 N 1.208 15 residues pruned to eliminate duplicates Z: 12 3.689 1.644 0.337 0.411 0.636 0.364 N 0.874 12 residues pruned to eliminate duplicates Z: 20 16.369 1.823 0.640 0.642 0.842 0.526 N 1.306 20 residues pruned to eliminate duplicates Z: 37 24.426 1.870 0.646 0.580 0.917 0.556 CB 1.335 37 residues pruned to eliminate duplicates Z: 11 24.027 2.004 0.685 0.902 1.000 0.600 N 1.604 11 residues pruned to eliminate duplicates Z: 14 20.077 1.944 0.605 0.741 0.923 0.308 CB 1.558 14 residues pruned to eliminate duplicates Z: 22 14.550 1.833 0.520 0.605 0.857 0.619 CB 1.202 22 residues pruned to eliminate duplicates Z: 20 20.121 1.873 0.669 0.679 0.895 0.684 CB 1.400 20 residues pruned to eliminate duplicates Z: 14 20.554 1.907 0.703 0.825 1.000 0.538 N 1.324 14 residues pruned to eliminate duplicates Z: 37 26.160 1.942 0.638 0.605 0.917 0.639 CB 1.353 43 residues pruned to eliminate duplicates Z: 12 22.701 2.011 0.679 0.820 1.000 0.727 N 1.535 12 residues pruned to eliminate duplicates Z: 25 21.070 1.928 0.684 0.572 0.917 0.750 CB 1.348 25 residues pruned to eliminate duplicates Z: 9 8.165 1.740 0.218 0.649 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 10.373 2.012 0.732 0.283 0.857 0.429 CB 1.677 8 residues pruned to eliminate duplicates Z: 12 12.391 1.960 0.541 0.420 0.909 0.636 N 1.478 19 residues pruned to eliminate duplicates Z: 17 20.163 2.028 0.757 0.574 0.938 0.812 CB 1.405 17 residues pruned to eliminate duplicates Z: 18 18.889 1.988 0.539 0.548 1.000 0.706 CB 1.430 18 residues pruned to eliminate duplicates Z: 18 18.503 1.984 0.582 0.547 0.941 0.765 CB 1.452 18 residues pruned to eliminate duplicates Z: 18 17.708 1.947 0.742 0.602 0.882 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 17 17.983 2.030 0.549 0.585 0.938 0.688 CB 1.406 17 residues pruned to eliminate duplicates Z: 16 19.312 2.060 0.607 0.634 0.933 0.733 CB 1.423 16 residues pruned to eliminate duplicates Z: 16 22.380 2.049 0.881 0.604 0.933 0.667 CB 1.455 17 residues pruned to eliminate duplicates Z: 9 2.106 1.407 0.125 0.312 0.875 0.625 CB 0.662 9 residues pruned to eliminate duplicates Z: 11 8.755 1.935 0.037 0.581 1.000 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 18 8.790 1.975 0.163 0.426 1.000 0.471 CB 1.002 18 residues pruned to eliminate duplicates Z: 22 9.873 1.964 0.078 0.426 0.952 0.524 CB 1.154 22 residues pruned to eliminate duplicates Z: 22 12.391 1.949 0.328 0.487 0.952 0.429 CB 1.111 22 residues pruned to eliminate duplicates Z: 21 13.164 1.983 0.292 0.424 1.000 0.400 CB 1.243 21 residues pruned to eliminate duplicates Z: 19 13.254 2.073 0.301 0.448 0.944 0.444 CB 1.294 19 residues pruned to eliminate duplicates Z: 21 13.550 1.956 0.379 0.448 0.950 0.500 CB 1.247 21 residues pruned to eliminate duplicates Z: 20 13.850 1.937 0.391 0.474 0.947 0.526 CB 1.278 20 residues pruned to eliminate duplicates Z: 18 12.381 2.096 0.238 0.470 0.882 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 17 11.333 2.023 0.219 0.406 0.938 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 19 12.268 2.053 0.176 0.497 1.000 0.444 CB 1.201 19 residues pruned to eliminate duplicates Z: 9 6.696 2.021 0.278 0.406 0.875 0.625 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 2.444 1.429 0.117 0.371 0.800 0.600 N 0.983 4 residues pruned to eliminate duplicates Z: 6 4.324 1.505 0.441 0.456 0.800 0.600 O 1.166 Z: 19 19.733 2.091 0.379 0.736 0.944 0.722 CB 1.383 19 residues pruned to eliminate duplicates Z: 30 19.519 2.097 0.421 0.592 0.897 0.655 CB 1.243 30 residues pruned to eliminate duplicates Z: 30 19.348 2.091 0.351 0.592 0.897 0.655 CB 1.298 27 residues pruned to eliminate duplicates Z: 17 17.477 2.094 0.157 0.836 0.938 0.812 CB 1.439 17 residues pruned to eliminate duplicates Z: 22 19.012 2.119 0.348 0.681 0.905 0.571 CB 1.359 22 residues pruned to eliminate duplicates Z: 49 19.078 2.038 0.256 0.492 0.896 0.438 CB 1.211 55 residues pruned to eliminate duplicates Z: 19 18.856 2.009 0.239 0.814 1.000 0.611 CB 1.358 19 residues pruned to eliminate duplicates Z: 36 20.118 2.022 0.457 0.559 0.857 0.657 CB 1.272 36 residues pruned to eliminate duplicates Z: 30 19.162 2.019 0.326 0.589 0.931 0.724 CB 1.311 30 residues pruned to eliminate duplicates Z: 31 17.768 2.014 0.494 0.559 0.767 0.433 CB 1.327 31 residues pruned to eliminate duplicates Z: 28 16.886 2.103 0.292 0.547 0.926 0.556 CB 1.233 28 residues pruned to eliminate duplicates Z: 27 24.090 2.160 0.445 0.629 0.923 0.577 CB 1.452 27 residues pruned to eliminate duplicates Z: 29 19.803 2.149 0.476 0.604 0.893 0.464 CB 1.198 29 residues pruned to eliminate duplicates Z: 28 23.105 2.148 0.513 0.609 0.926 0.481 CB 1.332 27 residues pruned to eliminate duplicates Z: 17 17.510 2.076 0.431 0.792 0.875 0.625 CB 1.303 17 residues pruned to eliminate duplicates Z: 24 25.626 2.183 0.552 0.638 0.913 0.609 CB 1.518 24 residues pruned to eliminate duplicates Z: 28 25.949 2.139 0.594 0.622 0.963 0.593 CB 1.356 29 residues pruned to eliminate duplicates Z: 18 24.696 2.128 0.636 0.744 0.941 0.706 CB 1.469 18 residues pruned to eliminate duplicates Z: 53 21.560 2.016 0.412 0.479 0.865 0.442 CB 1.239 48 residues pruned to eliminate duplicates Z: 27 22.104 2.127 0.493 0.663 0.885 0.500 CB 1.327 27 residues pruned to eliminate duplicates Z: 28 21.341 2.087 0.493 0.617 0.852 0.556 CB 1.385 28 residues pruned to eliminate duplicates Z: 26 23.017 2.137 0.445 0.665 0.920 0.720 CB 1.391 26 residues pruned to eliminate duplicates Z: 28 20.885 2.104 0.575 0.646 0.889 0.556 CB 1.190 28 residues pruned to eliminate duplicates Z: 29 22.697 2.138 0.543 0.638 0.929 0.536 CB 1.230 29 residues pruned to eliminate duplicates Z: 29 22.505 2.136 0.548 0.603 0.893 0.500 CB 1.305 29 residues pruned to eliminate duplicates Z: 32 7.325 1.999 0.386 0.174 0.677 0.355 CB 1.040 37 residues pruned to eliminate duplicates Z: 8 4.111 1.891 0.662 0.340 0.857 0.714 CB 0.687 8 residues pruned to eliminate duplicates Z: 9 5.666 2.321 0.069 0.266 1.000 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 4.967 2.196 0.377 0.181 0.778 0.333 CB 1.034 10 residues pruned to eliminate duplicates Z: 22 14.916 2.125 0.474 0.444 0.762 0.524 CB 1.445 22 residues pruned to eliminate duplicates Z: 12 7.196 2.235 0.338 0.170 0.818 0.273 CB 1.323 12 residues pruned to eliminate duplicates Z: 12 6.135 2.140 0.208 0.187 0.727 0.364 CB 1.432 12 residues pruned to eliminate duplicates Z: 17 17.893 2.229 0.540 0.634 0.875 0.688 CB 1.314 17 residues pruned to eliminate duplicates Z: 13 24.579 2.151 0.570 0.821 1.000 0.917 CB 1.590 13 residues pruned to eliminate duplicates Z: 14 23.227 2.064 0.593 0.778 0.923 0.846 CB 1.661 14 residues pruned to eliminate duplicates Z: 22 20.369 2.228 0.581 0.502 0.857 0.571 CB 1.469 22 residues pruned to eliminate duplicates Z: 24 18.576 2.141 0.649 0.459 0.826 0.609 CB 1.385 24 residues pruned to eliminate duplicates Z: 23 16.732 2.132 0.458 0.417 0.818 0.636 CB 1.530 23 residues pruned to eliminate duplicates Z: 24 17.610 2.157 0.563 0.455 0.826 0.565 CB 1.382 24 residues pruned to eliminate duplicates Z: 22 22.237 2.249 0.735 0.516 0.857 0.571 CB 1.427 22 residues pruned to eliminate duplicates Z: 13 26.437 2.095 0.712 0.791 1.000 0.750 N 1.647 13 residues pruned to eliminate duplicates Z: 25 17.996 2.140 0.583 0.453 0.792 0.583 CB 1.437 25 residues pruned to eliminate duplicates Z: 15 20.102 2.158 0.849 0.640 0.714 0.571 N 1.654 15 residues pruned to eliminate duplicates Z: 22 24.203 2.228 0.677 0.558 0.905 0.571 CB 1.477 22 residues pruned to eliminate duplicates Z: 15 5.342 1.738 0.396 0.298 0.786 0.500 CB 0.938 15 residues pruned to eliminate duplicates Z: 11 6.571 1.747 0.206 0.318 1.000 0.600 CB 1.205 10 residues pruned to eliminate duplicates Z: 8 8.906 1.810 0.320 0.591 1.000 0.714 CB 1.291 11 residues pruned to eliminate duplicates Z: 10 9.743 1.742 0.247 0.762 0.889 0.556 N 1.333 10 residues pruned to eliminate duplicates Z: 12 10.145 1.601 0.288 0.773 0.909 0.636 CB 1.282 11 residues pruned to eliminate duplicates Z: 11 8.964 1.594 0.483 0.709 0.900 0.500 N 1.102 11 residues pruned to eliminate duplicates Z: 16 12.869 1.705 0.404 0.628 0.933 0.267 CB 1.318 14 residues pruned to eliminate duplicates Z: 11 12.401 1.667 0.338 0.820 1.000 0.800 CB 1.332 12 residues pruned to eliminate duplicates Z: 10 12.418 1.697 0.508 0.812 1.000 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 16 12.905 1.701 0.424 0.665 0.933 0.400 CB 1.265 16 residues pruned to eliminate duplicates Z: 10 12.830 1.726 0.620 0.770 1.000 0.333 N 1.205 10 residues pruned to eliminate duplicates Z: 21 9.060 1.649 0.182 0.515 0.850 0.300 CB 1.204 21 residues pruned to eliminate duplicates Z: 19 10.136 1.668 0.459 0.585 0.722 0.278 CB 1.252 25 residues pruned to eliminate duplicates Z: 18 10.612 1.669 0.415 0.538 0.882 0.353 CB 1.190 18 residues pruned to eliminate duplicates Z: 14 8.005 1.645 0.461 0.445 0.769 0.308 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 8.284 1.682 0.360 0.415 0.923 0.385 N 1.189 14 residues pruned to eliminate duplicates Z: 18 8.416 1.655 0.233 0.486 0.824 0.353 N 1.232 18 residues pruned to eliminate duplicates Z: 19 6.179 1.638 0.194 0.350 0.778 0.278 CB 1.126 19 residues pruned to eliminate duplicates Z: 10 3.923 1.637 0.200 0.442 0.778 0.222 CB 0.909 5 residues pruned to eliminate duplicates Z: 6 5.610 2.008 0.269 0.559 0.800 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 5.256 2.012 0.150 0.592 0.800 0.400 CB 1.163 6 residues pruned to eliminate duplicates Z: 18 10.778 1.971 0.386 0.372 0.882 0.471 CB 1.245 18 residues pruned to eliminate duplicates Z: 25 12.830 1.917 0.412 0.330 0.875 0.500 CB 1.333 25 residues pruned to eliminate duplicates Z: 19 10.109 1.891 0.397 0.376 0.944 0.500 CB 1.090 19 residues pruned to eliminate duplicates Z: 14 9.589 1.870 0.311 0.361 0.923 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 19 11.149 1.979 0.461 0.363 0.778 0.556 CB 1.354 19 residues pruned to eliminate duplicates Z: 16 9.657 1.900 0.438 0.339 0.867 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 22 16.399 1.909 0.596 0.395 0.952 0.619 CB 1.378 22 residues pruned to eliminate duplicates Z: 6 3.705 1.239 0.508 0.441 1.000 0.400 O 0.943 6 residues pruned to eliminate duplicates Z: 23 15.273 1.996 0.470 0.394 0.909 0.727 CB 1.366 23 residues pruned to eliminate duplicates Z: 26 18.502 1.970 0.643 0.373 0.960 0.560 CB 1.364 27 residues pruned to eliminate duplicates Z: 8 6.809 1.753 0.423 0.529 0.857 0.714 CA 1.170 8 residues pruned to eliminate duplicates Z: 25 16.511 2.023 0.513 0.364 0.917 0.500 CB 1.390 25 residues pruned to eliminate duplicates Z: 27 15.235 1.932 0.561 0.355 0.923 0.615 CB 1.255 27 residues pruned to eliminate duplicates Z: 10 12.486 1.787 0.378 0.754 1.000 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 10 8.604 1.807 0.131 0.820 1.000 0.667 CB 1.063 10 residues pruned to eliminate duplicates Z: 19 8.806 1.777 0.152 0.486 0.944 0.611 CB 1.090 19 residues pruned to eliminate duplicates Z: 18 11.345 1.904 0.537 0.446 0.824 0.353 CB 1.206 11 residues pruned to eliminate duplicates Z: 9 8.163 1.818 0.521 0.678 0.875 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 13 8.598 1.829 0.469 0.592 0.750 0.167 CB 1.128 13 residues pruned to eliminate duplicates Z: 13 9.977 1.759 0.597 0.574 0.833 0.417 CB 1.146 13 residues pruned to eliminate duplicates Z: 13 9.252 1.885 0.234 0.557 0.917 0.333 CB 1.185 13 residues pruned to eliminate duplicates Z: 11 3.973 1.592 0.335 0.281 1.000 0.400 CB 0.756 Z: 6 7.296 1.638 0.548 0.513 1.000 0.600 CB 1.270 Z: 6 4.778 1.457 0.689 0.417 1.000 0.800 CB 0.946 Z: 12 17.409 1.745 0.602 0.868 1.000 0.818 O 1.372 14 residues pruned to eliminate duplicates Z: 15 21.513 1.881 0.641 0.852 0.929 0.786 O 1.483 14 residues pruned to eliminate duplicates Z: 21 26.402 1.882 0.786 0.817 0.950 0.600 CB 1.404 21 residues pruned to eliminate duplicates Z: 9 17.108 2.089 0.726 0.875 0.875 0.750 CB 1.395 9 residues pruned to eliminate duplicates Z: 17 22.684 1.941 0.632 0.764 1.000 0.688 CB 1.416 17 residues pruned to eliminate duplicates Z: 21 25.699 1.847 0.850 0.800 0.950 0.800 CB 1.361 21 residues pruned to eliminate duplicates Z: 18 24.497 1.850 0.801 0.828 1.000 0.765 CB 1.343 19 residues pruned to eliminate duplicates Z: 18 28.196 1.998 0.766 0.892 1.000 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 11 19.284 2.038 0.943 0.686 0.900 0.700 CB 1.443 11 residues pruned to eliminate duplicates Z: 14 24.509 2.024 0.799 0.843 1.000 0.615 CB 1.389 14 residues pruned to eliminate duplicates Z: 16 14.441 1.944 0.659 0.555 0.867 0.467 CB 1.265 16 residues pruned to eliminate duplicates Z: 12 22.347 2.064 1.039 0.804 0.818 0.727 CB 1.501 12 residues pruned to eliminate duplicates Z: 18 20.591 1.929 0.851 0.720 0.824 0.706 CB 1.392 18 residues pruned to eliminate duplicates Z: 13 18.942 2.001 0.602 0.760 0.917 0.667 CB 1.476 13 residues pruned to eliminate duplicates Z: 11 20.572 2.139 0.607 0.854 0.900 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 15 17.454 1.957 0.510 0.828 0.929 0.786 CB 1.280 15 residues pruned to eliminate duplicates Z: 15 20.143 1.999 0.628 0.781 0.929 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 14 16.332 1.894 0.680 0.765 0.846 0.538 CB 1.330 14 residues pruned to eliminate duplicates 432 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 17 E: 15 F: 6 G: 18 H: 8 I: 10 J: 8 K: 26 L: 10 M: 9 N: 6 O: 8 P: 21 Q: 12 R: 27 S: 14 T: 36 U: 73 V: 9 W: 21 X: 23 Y: 12 Z: 20 CC for partial structure against native data = 22.01 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.564, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.720, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.716, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.714, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3215 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 688 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 26.943 2.285 0.731 0.723 0.923 0.769 CB 1.674 B: 13 25.826 2.171 0.584 0.828 1.000 0.750 CB 1.632 C: 9 8.804 2.149 0.743 0.322 0.625 0.500 N 1.618 9 residues pruned to eliminate duplicates D: 14 24.459 2.042 0.587 0.799 1.000 0.846 CB 1.612 13 residues pruned to eliminate duplicates E: 6 5.746 1.971 -0.192 0.856 1.000 1.000 CB 1.190 F: 17 31.945 2.121 0.671 0.874 1.000 0.750 CB 1.639 G: 12 19.120 2.086 0.462 0.819 1.000 0.818 CB 1.433 12 residues pruned to eliminate duplicates H: 6 10.064 1.915 0.460 0.738 1.000 0.600 N 1.300 I: 18 25.113 2.006 0.621 0.819 1.000 0.647 CB 1.420 18 residues pruned to eliminate duplicates J: 16 23.882 2.103 0.449 0.912 1.000 0.800 CB 1.434 16 residues pruned to eliminate duplicates K: 18 20.271 2.087 0.623 0.787 0.824 0.706 CB 1.370 18 residues pruned to eliminate duplicates L: 10 5.769 1.800 0.646 0.296 0.667 0.444 CA 1.222 7 residues pruned to eliminate duplicates M: 10 9.129 1.871 0.315 0.527 1.000 0.667 CB 1.205 N: 7 4.720 2.148 0.569 0.549 0.833 0.667 CB 0.654 O: 13 14.467 1.883 0.439 0.743 0.750 0.583 O 1.653 P: 17 17.700 1.741 0.549 0.705 0.875 0.500 CB 1.556 Q: 7 3.413 1.764 -0.031 0.416 0.667 0.500 CB 1.335 7 residues pruned to eliminate duplicates R: 13 24.772 1.930 0.756 0.870 1.000 0.667 CB 1.541 15 residues pruned to eliminate duplicates S: 11 19.653 2.165 0.809 0.691 0.900 0.500 CB 1.480 11 residues pruned to eliminate duplicates T: 10 8.673 2.035 0.068 0.501 1.000 0.333 CB 1.328 U: 14 8.229 1.843 0.438 0.338 0.846 0.462 CB 1.214 V: 13 21.110 2.066 0.710 0.788 0.917 0.833 CB 1.460 13 residues pruned to eliminate duplicates W: 31 24.688 2.106 0.603 0.565 0.933 0.467 CB 1.344 17 residues pruned to eliminate duplicates X: 35 17.180 2.035 0.294 0.491 0.824 0.529 CB 1.371 35 residues pruned to eliminate duplicates Y: 10 4.754 1.617 0.601 0.324 0.778 0.444 CB 0.955 Z: 16 15.613 1.985 0.632 0.597 0.933 0.733 CB 1.215 6 residues pruned to eliminate duplicates Z: 12 19.821 2.060 0.629 0.762 1.000 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 13 25.896 2.122 0.861 0.801 1.000 0.667 CB 1.455 13 residues pruned to eliminate duplicates Z: 6 6.240 1.811 -0.108 0.742 1.000 0.400 CB 1.391 7 residues pruned to eliminate duplicates Z: 16 19.138 2.049 0.770 0.598 0.933 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 11 4.890 1.701 0.434 0.343 0.600 0.200 CB 1.254 Z: 12 7.161 1.778 0.028 0.779 0.909 0.727 CB 1.016 12 residues pruned to eliminate duplicates Z: 13 4.088 1.599 0.348 0.339 0.833 0.417 CB 0.783 11 residues pruned to eliminate duplicates Z: 6 8.142 1.813 0.675 0.628 1.000 1.000 CB 1.063 Z: 14 14.106 1.761 0.474 0.775 1.000 0.769 CB 1.182 Z: 6 6.544 1.864 0.358 0.732 0.800 0.600 N 1.173 6 residues pruned to eliminate duplicates Z: 15 13.064 1.771 0.318 0.845 0.857 0.643 CB 1.298 Z: 12 14.834 2.033 0.849 0.729 0.818 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 4.223 1.875 0.190 0.554 0.800 0.400 N 1.003 Z: 7 2.225 1.661 0.114 0.517 0.667 0.667 CB 0.724 7 residues pruned to eliminate duplicates Z: 18 16.435 1.997 0.255 0.843 1.000 0.765 CB 1.184 18 residues pruned to eliminate duplicates Z: 12 9.496 1.777 0.230 0.690 0.818 0.455 O 1.345 12 residues pruned to eliminate duplicates Z: 18 18.315 2.047 0.312 0.850 0.941 0.941 CB 1.301 23 residues pruned to eliminate duplicates Z: 11 10.875 1.812 0.838 0.379 0.900 0.500 CA 1.305 5 residues pruned to eliminate duplicates Z: 7 8.534 1.742 0.218 0.885 1.000 1.000 CB 1.185 Z: 12 18.978 2.025 1.085 0.870 0.909 0.636 CB 1.089 14 residues pruned to eliminate duplicates Z: 10 22.733 2.183 0.759 0.813 1.000 0.556 CB 1.503 10 residues pruned to eliminate duplicates Z: 15 27.552 1.993 0.837 0.886 0.929 0.857 N 1.564 15 residues pruned to eliminate duplicates Z: 19 22.051 1.948 0.379 0.866 1.000 0.778 CB 1.416 19 residues pruned to eliminate duplicates Z: 10 10.449 1.973 0.414 0.559 1.000 0.778 CA 1.179 10 residues pruned to eliminate duplicates Z: 7 4.941 1.731 0.084 0.484 0.833 0.333 N 1.311 7 residues pruned to eliminate duplicates Z: 6 3.561 1.695 0.103 0.493 0.800 0.600 N 1.072 Z: 10 10.466 1.800 0.212 0.823 1.000 0.667 CB 1.208 Z: 10 5.935 1.964 -0.028 0.539 0.778 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 15 5.784 1.758 0.120 0.374 0.857 0.643 CB 1.047 14 residues pruned to eliminate duplicates Z: 23 22.927 1.884 0.901 0.823 0.864 0.455 CB 1.195 18 residues pruned to eliminate duplicates Z: 16 22.706 1.829 0.830 0.746 0.933 0.667 CB 1.507 16 residues pruned to eliminate duplicates Z: 17 17.734 2.042 0.241 0.847 1.000 0.875 CB 1.300 17 residues pruned to eliminate duplicates Z: 6 5.493 1.635 0.258 0.667 0.800 0.600 N 1.279 Z: 11 19.921 2.084 0.656 0.728 1.000 0.700 CB 1.486 11 residues pruned to eliminate duplicates Z: 6 5.876 1.841 0.102 0.510 1.000 0.400 CB 1.283 Z: 19 10.642 2.043 0.378 0.400 0.778 0.500 CB 1.272 30 residues pruned to eliminate duplicates Z: 10 17.589 2.153 0.423 0.768 1.000 0.556 CB 1.510 10 residues pruned to eliminate duplicates Z: 18 24.019 1.995 0.798 0.812 0.941 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 6 3.900 1.893 0.381 0.800 1.000 1.000 CB 0.513 Z: 14 9.259 1.836 0.480 0.380 0.923 0.615 CB 1.164 6 residues pruned to eliminate duplicates Z: 9 5.647 1.847 0.537 0.388 0.750 0.375 CB 1.057 Z: 9 6.392 1.781 0.561 0.493 0.875 0.375 CB 0.935 9 residues pruned to eliminate duplicates Z: 7 7.577 1.881 0.384 0.374 1.000 0.333 CA 1.360 7 residues pruned to eliminate duplicates 9 1.976 1.861 -0.050 0.239 0.500 0.125 CB 1.069 ? Z: 8 10.172 1.725 0.479 0.796 0.857 0.571 N 1.357 Z: 8 5.186 1.769 0.310 0.473 0.714 0.429 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 12.666 1.812 0.521 0.846 0.857 0.571 CB 1.505 8 residues pruned to eliminate duplicates Z: 7 3.227 1.652 0.133 0.376 1.000 0.500 CB 0.804 Z: 10 7.727 1.505 0.648 0.799 0.667 0.444 O 1.199 10 residues pruned to eliminate duplicates Z: 10 5.019 1.812 0.057 0.294 1.000 0.444 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 7.283 1.480 0.528 0.785 1.000 1.000 O 1.121 4 residues pruned to eliminate duplicates Z: 16 11.700 1.739 0.223 0.848 0.867 0.600 CB 1.216 Z: 7 4.597 1.844 0.097 0.503 0.833 0.500 CB 1.110 Z: 7 2.211 1.717 0.469 0.810 0.833 0.500 CB 0.328 Z: 6 2.695 1.410 0.499 0.467 0.800 0.400 N 0.737 Z: 8 3.443 1.612 -0.021 0.345 0.857 0.286 N 1.139 Z: 7 10.884 1.778 0.807 0.707 1.000 0.500 N 1.145 Z: 17 17.221 1.989 0.698 0.550 0.875 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 9 6.750 1.872 0.602 0.723 0.875 0.625 CB 0.744 5 residues pruned to eliminate duplicates Z: 7 8.999 1.684 0.224 0.751 1.000 0.500 CB 1.425 Z: 12 8.176 1.932 0.443 0.249 0.818 0.455 N 1.444 12 residues pruned to eliminate duplicates Z: 7 2.244 1.338 -0.038 0.335 1.000 0.500 CB 0.853 Z: 11 6.432 1.856 0.403 0.457 0.800 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 7 3.454 1.688 0.052 0.480 0.833 0.500 CB 0.972 Z: 14 18.772 1.816 0.759 0.813 0.923 0.615 N 1.345 14 residues pruned to eliminate duplicates Z: 6 5.627 1.828 0.830 0.630 0.800 0.800 CB 0.833 Z: 8 5.599 1.576 0.109 0.860 1.000 1.000 CB 0.890 Z: 11 6.362 1.644 0.427 0.419 0.800 0.600 N 1.167 6 residues pruned to eliminate duplicates Z: 9 5.289 1.722 0.205 0.415 0.750 0.500 CB 1.313 Z: 6 2.086 1.409 0.182 0.472 0.600 0.600 CB 0.960 Z: 18 17.856 2.006 0.657 0.542 0.941 0.765 CB 1.329 18 residues pruned to eliminate duplicates Z: 18 22.898 1.905 0.507 0.807 1.000 0.706 CB 1.480 13 residues pruned to eliminate duplicates Z: 10 11.613 1.740 0.565 0.784 0.889 0.667 N 1.245 11 residues pruned to eliminate duplicates Z: 11 11.552 1.760 0.332 0.770 1.000 0.500 N 1.227 11 residues pruned to eliminate duplicates Z: 9 10.427 1.730 0.425 0.811 1.000 0.875 CB 1.141 7 residues pruned to eliminate duplicates Z: 11 5.890 1.657 0.524 0.347 0.800 0.400 CB 1.089 Z: 10 7.641 1.698 0.530 0.760 0.778 0.778 N 1.001 10 residues pruned to eliminate duplicates Z: 16 6.997 1.535 0.295 0.563 0.933 0.600 CB 0.916 Z: 13 17.757 1.886 0.261 0.845 1.000 0.833 N 1.602 13 residues pruned to eliminate duplicates Z: 23 15.323 1.894 0.615 0.444 0.818 0.636 CB 1.382 22 residues pruned to eliminate duplicates Z: 11 10.892 1.689 0.406 0.826 1.000 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 13 18.400 1.929 0.612 0.801 0.917 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 9 6.691 1.835 0.190 0.757 1.000 0.750 CB 0.862 Z: 8 2.465 1.518 -0.098 0.304 0.714 0.571 N 1.186 Z: 15 10.744 1.666 0.096 0.852 1.000 0.786 CB 1.163 13 residues pruned to eliminate duplicates Z: 7 3.444 1.790 0.297 0.529 1.000 0.833 CB 0.588 6 residues pruned to eliminate duplicates Z: 12 10.025 1.781 0.692 0.850 0.909 0.727 CB 0.817 12 residues pruned to eliminate duplicates Z: 7 4.649 1.810 0.092 0.586 0.833 0.333 CB 1.061 Z: 6 6.826 1.786 0.688 0.830 1.000 0.600 CB 0.762 Z: 8 4.270 1.568 0.159 0.537 0.714 0.571 N 1.198 7 residues pruned to eliminate duplicates Z: 8 3.856 1.655 0.511 0.385 0.857 0.286 N 0.768 8 residues pruned to eliminate duplicates Z: 10 4.535 1.614 0.262 0.376 0.778 0.556 CB 1.089 Z: 14 29.543 2.029 0.948 0.796 1.000 0.769 CB 1.599 14 residues pruned to eliminate duplicates Z: 7 8.223 2.145 0.156 0.326 1.000 0.500 CA 1.639 7 residues pruned to eliminate duplicates Z: 6 2.580 1.385 0.459 0.283 0.800 0.400 CB 0.912 Z: 8 6.825 1.735 0.120 0.773 0.857 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 7.015 1.679 0.335 0.635 1.000 0.500 CB 1.125 Z: 14 16.817 1.962 0.722 0.815 0.769 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 10 7.732 1.713 0.398 0.500 0.778 0.667 CB 1.384 7 residues pruned to eliminate duplicates Z: 6 2.418 1.929 -0.146 0.340 1.000 0.600 CB 0.781 Z: 10 5.734 1.732 0.395 0.370 0.778 0.333 CB 1.169 Z: 6 4.533 1.648 0.083 0.753 1.000 0.800 CB 0.907 Z: 12 8.980 1.549 0.584 0.765 0.909 0.545 N 0.959 Z: 14 8.766 1.852 0.475 0.386 0.846 0.692 CB 1.188 14 residues pruned to eliminate duplicates Z: 6 11.099 1.732 0.663 0.611 1.000 0.400 O 1.552 6 residues pruned to eliminate duplicates 6 1.687 1.389 -0.105 0.385 0.800 0.800 N 0.858 ? Z: 7 3.340 1.701 0.231 0.262 0.667 0.500 CB 1.282 Z: 9 8.247 1.618 0.203 0.864 1.000 0.750 CB 1.098 9 residues pruned to eliminate duplicates Z: 12 17.937 1.870 0.582 0.864 1.000 0.727 CB 1.340 15 residues pruned to eliminate duplicates Z: 7 7.549 1.677 0.553 0.611 1.000 0.667 N 1.065 Z: 9 6.649 2.061 -0.019 0.416 0.875 0.750 CB 1.450 9 residues pruned to eliminate duplicates Z: 9 7.489 1.742 0.376 0.450 0.875 0.625 N 1.328 9 residues pruned to eliminate duplicates Z: 14 14.309 1.843 0.649 0.846 1.000 0.769 CB 0.971 14 residues pruned to eliminate duplicates Z: 8 4.847 1.528 0.334 0.589 0.714 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 14 27.796 2.270 0.498 0.797 1.000 0.846 CB 1.749 17 residues pruned to eliminate duplicates Z: 11 4.111 1.614 0.231 0.274 0.800 0.300 CB 1.056 Z: 9 3.948 1.331 0.150 0.401 1.000 0.375 N 1.013 9 residues pruned to eliminate duplicates Z: 6 2.201 1.466 0.334 0.477 0.600 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 12 8.491 1.743 0.721 0.889 0.909 0.818 CB 0.676 Z: 6 4.286 1.515 0.477 0.412 0.800 0.400 CB 1.174 Z: 16 15.463 1.792 0.602 0.886 1.000 0.800 CB 1.003 12 residues pruned to eliminate duplicates Z: 11 18.261 2.044 1.088 0.652 0.900 0.700 CB 1.304 11 residues pruned to eliminate duplicates Z: 15 9.220 2.023 0.382 0.501 0.786 0.429 CB 1.122 15 residues pruned to eliminate duplicates Z: 8 6.608 1.558 0.718 0.805 0.857 0.571 N 0.834 8 residues pruned to eliminate duplicates Z: 9 4.545 1.592 0.724 0.803 0.875 0.625 CB 0.513 Z: 6 6.576 2.045 0.238 0.540 0.800 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 20 13.413 1.910 0.280 0.602 0.895 0.579 CB 1.277 17 residues pruned to eliminate duplicates Z: 8 12.306 1.791 0.695 0.897 1.000 1.000 CB 1.096 8 residues pruned to eliminate duplicates 6 1.827 1.478 -0.081 0.300 0.800 0.400 O 0.940 ? Z: 8 6.163 1.522 0.424 0.562 1.000 0.714 CB 1.012 9 residues pruned to eliminate duplicates Z: 7 2.451 1.697 0.350 0.242 0.667 0.333 CB 0.883 Z: 10 12.534 1.685 0.627 0.832 1.000 0.778 CB 1.144 9 residues pruned to eliminate duplicates Z: 6 2.892 1.321 0.744 0.546 0.600 0.600 N 0.895 8 1.918 1.290 0.476 0.240 0.571 0.286 N 0.900 ? Z: 8 4.462 1.557 0.168 0.594 0.857 0.571 N 0.989 10 residues pruned to eliminate duplicates Z: 11 4.593 1.748 0.140 0.289 0.700 0.300 N 1.320 Z: 9 10.893 1.857 0.515 0.750 1.000 0.375 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 3.949 1.668 0.142 0.529 0.833 0.667 CB 0.986 Z: 23 22.836 1.876 0.825 0.788 0.955 0.591 CB 1.156 24 residues pruned to eliminate duplicates Z: 7 4.742 1.648 -0.041 0.566 0.833 0.667 O 1.379 Z: 7 5.305 1.886 -0.102 0.776 1.000 1.000 CB 1.002 8 residues pruned to eliminate duplicates Z: 8 8.253 1.573 0.652 0.600 0.857 0.571 N 1.273 8 residues pruned to eliminate duplicates Z: 9 4.455 1.591 0.102 0.519 0.750 0.625 O 1.175 6 residues pruned to eliminate duplicates Z: 15 6.604 1.716 0.183 0.404 0.929 0.714 CB 1.036 6 residues pruned to eliminate duplicates Z: 6 2.299 1.478 0.055 0.460 0.800 0.400 CB 0.858 Z: 8 6.044 1.666 0.392 0.793 0.857 0.571 CB 0.889 10 residues pruned to eliminate duplicates Z: 6 4.127 1.503 0.152 0.665 0.800 0.800 CB 1.144 Z: 7 2.356 1.527 1.058 0.217 0.500 0.500 N 0.854 Z: 20 27.795 1.856 0.924 0.885 0.947 0.895 N 1.361 20 residues pruned to eliminate duplicates Z: 6 2.210 1.660 0.082 0.481 0.800 0.400 CB 0.701 Z: 6 3.685 1.669 0.033 0.614 0.800 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 16 8.210 1.620 0.673 0.478 0.867 0.667 CB 0.923 14 residues pruned to eliminate duplicates Z: 7 5.868 1.676 0.169 0.630 1.000 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 5.611 1.595 -0.030 0.779 1.000 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 10 3.995 1.374 0.432 0.235 0.889 0.222 CB 1.037 Z: 7 5.677 1.564 0.542 0.440 0.833 0.667 CB 1.227 Z: 12 2.621 1.497 0.206 0.270 0.545 0.273 N 1.043 6 0.604 1.531 0.089 0.195 0.800 0.400 CB 0.291 ? Z: 11 13.652 1.922 0.659 0.631 1.000 0.600 CB 1.198 9 residues pruned to eliminate duplicates Z: 16 9.376 1.989 0.178 0.490 1.000 0.667 CB 1.044 15 residues pruned to eliminate duplicates Z: 11 7.718 1.759 0.430 0.487 0.800 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 8 3.667 1.206 0.727 0.305 0.857 0.571 CB 0.965 Z: 6 2.946 1.499 0.446 0.411 0.600 0.400 N 1.112 5 residues pruned to eliminate duplicates Z: 6 4.768 1.647 0.321 0.822 1.000 0.600 CB 0.741 Z: 16 11.834 1.614 0.164 0.808 1.000 0.867 N 1.244 15 residues pruned to eliminate duplicates Z: 12 9.557 1.837 0.491 0.387 0.909 0.727 CB 1.306 12 residues pruned to eliminate duplicates Z: 14 4.844 1.671 0.340 0.290 0.615 0.462 N 1.234 14 residues pruned to eliminate duplicates Z: 9 6.440 1.525 0.592 0.374 0.875 0.375 N 1.226 11 residues pruned to eliminate duplicates Z: 13 11.748 2.159 0.556 0.328 0.750 0.417 CB 1.625 7 residues pruned to eliminate duplicates Z: 9 6.551 1.279 0.574 0.732 0.875 0.625 CB 1.068 Z: 6 2.086 1.565 0.046 0.475 0.600 0.400 CA 0.974 Z: 29 19.785 2.088 0.403 0.584 0.893 0.500 CB 1.318 29 residues pruned to eliminate duplicates Z: 13 13.848 1.838 0.304 0.786 0.917 0.667 CA 1.415 13 residues pruned to eliminate duplicates Z: 6 4.952 1.471 0.893 0.400 0.800 0.400 O 1.104 Z: 15 8.490 1.795 0.273 0.385 0.929 0.571 CB 1.208 15 residues pruned to eliminate duplicates Z: 7 11.280 1.734 0.542 0.722 1.000 0.833 N 1.409 7 residues pruned to eliminate duplicates Z: 18 10.764 1.666 0.122 0.873 1.000 0.882 CB 1.018 20 residues pruned to eliminate duplicates Z: 8 8.009 1.704 0.193 0.776 1.000 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 12 7.052 1.520 0.723 0.484 0.727 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 10.908 1.847 0.342 0.420 0.909 0.727 CA 1.586 12 residues pruned to eliminate duplicates 7 1.789 1.492 0.446 0.199 0.667 0.333 CB 0.727 ? Z: 8 3.006 1.498 0.069 0.452 0.714 0.571 O 1.044 8 residues pruned to eliminate duplicates Z: 20 16.461 1.935 0.579 0.486 0.947 0.842 CB 1.323 20 residues pruned to eliminate duplicates Z: 16 6.411 1.613 0.377 0.388 0.867 0.467 CB 0.969 16 residues pruned to eliminate duplicates Z: 9 3.098 1.511 0.717 0.246 0.625 0.375 CB 0.906 Z: 16 5.301 1.353 0.148 0.440 0.867 0.533 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 9.111 1.819 0.682 0.588 0.857 0.286 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 5.442 1.785 0.756 0.300 0.600 0.400 N 1.619 Z: 6 4.779 1.233 0.604 0.746 1.000 0.800 O 0.868 Z: 9 7.531 1.860 0.185 0.722 1.000 0.750 CB 0.988 9 residues pruned to eliminate duplicates Z: 22 19.815 1.899 0.663 0.844 0.905 0.667 CB 1.126 22 residues pruned to eliminate duplicates Z: 9 3.995 1.460 0.652 0.293 0.625 0.375 N 1.181 6 residues pruned to eliminate duplicates Z: 6 4.339 1.819 0.054 0.426 1.000 0.600 CB 1.093 Z: 13 24.576 2.007 0.750 0.816 0.917 0.750 CB 1.674 15 residues pruned to eliminate duplicates Z: 15 7.914 1.756 0.294 0.406 0.786 0.500 CB 1.309 15 residues pruned to eliminate duplicates 6 1.847 1.414 0.108 0.403 0.800 0.600 N 0.730 ? Z: 6 4.085 1.873 0.764 0.525 0.600 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 9 5.167 1.591 0.717 0.306 0.750 0.375 CB 1.107 Z: 29 20.389 2.090 0.358 0.546 0.964 0.464 CB 1.346 29 residues pruned to eliminate duplicates Z: 7 5.122 1.704 0.314 0.731 1.000 0.667 CB 0.758 Z: 22 10.882 1.580 0.261 0.849 0.952 0.667 CB 0.927 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.272 1.291 0.590 0.475 1.000 1.000 N 0.731 5 residues pruned to eliminate duplicates Z: 6 4.804 1.570 0.512 0.485 0.800 0.600 N 1.149 6 residues pruned to eliminate duplicates Z: 28 10.178 1.815 0.367 0.331 0.815 0.481 CB 1.166 41 residues pruned to eliminate duplicates Z: 6 3.212 1.757 0.226 0.281 0.800 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 14 7.492 1.823 0.443 0.400 0.769 0.462 CB 1.142 14 residues pruned to eliminate duplicates Z: 14 7.119 1.834 0.187 0.409 0.923 0.615 CB 1.080 14 residues pruned to eliminate duplicates Z: 12 9.288 1.932 0.402 0.415 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 14 8.499 1.880 0.266 0.408 0.923 0.769 CB 1.181 14 residues pruned to eliminate duplicates Z: 18 7.187 1.709 0.304 0.327 0.882 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 10 3.341 1.433 0.301 0.343 0.778 0.444 N 0.911 7 residues pruned to eliminate duplicates Z: 13 13.330 1.688 0.320 0.884 1.000 0.833 CB 1.248 13 residues pruned to eliminate duplicates Z: 7 7.381 1.652 0.169 0.727 1.000 1.000 O 1.272 7 residues pruned to eliminate duplicates Z: 14 8.747 1.805 0.206 0.665 0.923 0.615 CB 1.037 14 residues pruned to eliminate duplicates Z: 14 8.427 1.829 0.350 0.507 0.846 0.538 CB 1.111 10 residues pruned to eliminate duplicates Z: 12 11.793 1.798 0.414 0.774 0.909 0.545 CB 1.208 16 residues pruned to eliminate duplicates Z: 8 12.008 1.969 0.190 0.856 1.000 0.857 CB 1.429 9 residues pruned to eliminate duplicates Z: 10 12.258 1.844 0.372 0.793 1.000 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 13 12.509 1.976 0.327 0.602 1.000 0.833 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 11.302 1.894 0.342 0.834 1.000 0.833 CB 1.360 7 residues pruned to eliminate duplicates Z: 10 4.214 1.874 0.256 0.378 0.889 0.444 CB 0.764 10 residues pruned to eliminate duplicates Z: 13 9.693 1.919 0.579 0.577 0.833 0.417 CB 1.029 13 residues pruned to eliminate duplicates Z: 11 4.553 1.844 0.193 0.409 0.800 0.200 CB 0.900 11 residues pruned to eliminate duplicates Z: 8 4.546 2.081 0.038 0.381 1.000 0.429 CB 0.903 8 residues pruned to eliminate duplicates Z: 14 12.081 1.645 0.549 0.732 0.923 0.692 N 1.156 10 residues pruned to eliminate duplicates Z: 7 7.043 1.619 0.610 0.768 0.667 0.667 N 1.305 7 residues pruned to eliminate duplicates Z: 12 6.033 1.521 0.393 0.558 0.818 0.545 O 0.992 12 residues pruned to eliminate duplicates Z: 8 5.767 1.647 0.751 0.475 0.714 0.429 N 1.086 8 residues pruned to eliminate duplicates Z: 14 10.789 1.727 0.791 0.560 0.846 0.462 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 11.538 1.757 0.728 0.561 0.846 0.385 CB 1.174 14 residues pruned to eliminate duplicates Z: 14 11.640 1.703 0.713 0.724 0.769 0.462 CB 1.175 13 residues pruned to eliminate duplicates Z: 13 10.611 1.608 0.521 0.869 0.833 0.667 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 10.438 1.649 0.630 0.755 0.818 0.545 N 1.141 12 residues pruned to eliminate duplicates Z: 13 16.584 1.760 0.930 0.761 0.917 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 15 12.169 1.644 0.774 0.684 0.786 0.500 CB 1.198 13 residues pruned to eliminate duplicates Z: 14 16.394 1.698 0.846 0.837 0.923 0.692 CB 1.176 14 residues pruned to eliminate duplicates Z: 14 12.694 1.745 0.433 0.797 0.923 0.462 CB 1.176 14 residues pruned to eliminate duplicates Z: 16 11.711 1.694 0.616 0.833 0.800 0.600 CB 1.035 16 residues pruned to eliminate duplicates Z: 16 13.099 1.727 0.691 0.716 0.867 0.467 CB 1.099 16 residues pruned to eliminate duplicates 7 1.949 1.516 0.108 0.358 0.667 0.500 N 0.828 ? Z: 6 4.114 1.578 0.592 0.411 0.800 0.600 N 1.005 Z: 6 2.393 1.448 0.452 0.324 0.600 0.200 C 1.029 Z: 9 4.435 1.508 0.518 0.328 0.875 0.250 N 0.946 5 residues pruned to eliminate duplicates Z: 6 5.847 1.886 0.245 0.333 1.000 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 8 7.702 1.946 0.205 0.367 0.857 0.714 N 1.670 9 residues pruned to eliminate duplicates Z: 7 5.112 1.431 0.496 0.462 0.833 0.333 O 1.216 Z: 8 9.576 1.743 0.319 0.811 1.000 0.857 CB 1.201 8 residues pruned to eliminate duplicates Z: 18 9.592 1.635 0.172 0.814 0.941 0.706 CB 0.981 18 residues pruned to eliminate duplicates Z: 15 8.394 1.679 0.102 0.791 1.000 0.714 CB 0.939 15 residues pruned to eliminate duplicates Z: 6 4.397 1.663 -0.029 0.760 1.000 1.000 N 0.966 6 residues pruned to eliminate duplicates Z: 18 7.302 1.660 0.217 0.719 0.941 0.765 CB 0.764 18 residues pruned to eliminate duplicates Z: 8 6.038 1.703 0.328 0.693 1.000 0.714 CB 0.846 8 residues pruned to eliminate duplicates Z: 16 10.316 1.742 0.218 0.867 1.000 0.733 CB 0.919 16 residues pruned to eliminate duplicates Z: 15 10.500 1.791 0.127 0.802 1.000 0.786 CB 1.067 15 residues pruned to eliminate duplicates Z: 20 11.881 1.717 0.222 0.722 1.000 0.789 CB 1.063 22 residues pruned to eliminate duplicates Z: 12 11.185 1.742 0.187 0.825 1.000 0.909 CB 1.231 12 residues pruned to eliminate duplicates Z: 18 13.725 1.725 0.469 0.769 1.000 0.647 CB 1.035 18 residues pruned to eliminate duplicates Z: 17 11.676 1.828 0.437 0.752 0.812 0.625 CB 1.093 17 residues pruned to eliminate duplicates Z: 22 11.280 1.707 0.369 0.682 0.952 0.524 CB 0.936 21 residues pruned to eliminate duplicates Z: 22 15.065 1.677 0.664 0.866 0.905 0.667 CB 0.953 21 residues pruned to eliminate duplicates Z: 23 16.077 1.655 0.447 0.853 0.955 0.591 CB 1.108 23 residues pruned to eliminate duplicates Z: 20 14.585 1.683 0.690 0.750 0.895 0.632 CB 1.051 20 residues pruned to eliminate duplicates Z: 10 5.819 1.532 0.620 0.678 1.000 0.889 CB 0.663 10 residues pruned to eliminate duplicates Z: 7 2.910 1.589 0.858 0.798 1.000 0.667 CB 0.310 7 residues pruned to eliminate duplicates Z: 25 15.414 1.644 0.695 0.790 0.917 0.583 CB 0.955 23 residues pruned to eliminate duplicates Z: 23 14.615 1.619 0.498 0.803 0.955 0.636 CB 1.032 23 residues pruned to eliminate duplicates Z: 15 8.231 1.587 0.813 0.542 0.786 0.286 N 0.934 15 residues pruned to eliminate duplicates Z: 20 8.651 1.596 0.445 0.431 0.789 0.368 N 1.171 20 residues pruned to eliminate duplicates Z: 7 4.347 1.472 0.729 0.327 0.667 0.167 N 1.265 7 residues pruned to eliminate duplicates Z: 9 2.423 1.544 0.221 0.308 0.875 0.250 CB 0.642 9 residues pruned to eliminate duplicates Z: 9 7.856 1.594 0.192 0.700 1.000 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 8.332 1.633 0.514 0.721 0.778 0.444 CB 1.183 10 residues pruned to eliminate duplicates Z: 9 8.091 1.754 0.704 0.563 0.750 0.250 CB 1.201 9 residues pruned to eliminate duplicates Z: 8 6.557 1.672 0.555 0.639 0.714 0.286 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 6.249 1.697 0.567 0.569 0.625 0.250 CB 1.243 9 residues pruned to eliminate duplicates Z: 7 4.133 1.627 0.495 0.619 0.500 0.167 CB 1.240 7 residues pruned to eliminate duplicates Z: 9 7.542 1.727 0.759 0.641 0.625 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 9 7.295 1.736 0.676 0.576 0.750 0.375 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 3.421 1.342 0.489 0.461 1.000 0.600 CB 0.797 6 residues pruned to eliminate duplicates Z: 6 8.338 2.027 0.593 0.785 1.000 0.800 CB 0.899 Z: 7 5.318 1.653 1.005 0.709 1.000 0.333 CB 0.542 5 residues pruned to eliminate duplicates Z: 7 6.314 1.855 0.457 0.595 0.833 0.667 CB 1.045 6 residues pruned to eliminate duplicates Z: 8 6.168 1.780 0.494 0.533 1.000 0.571 CB 0.849 8 residues pruned to eliminate duplicates Z: 9 4.547 1.847 0.379 0.231 0.625 0.375 CA 1.381 9 residues pruned to eliminate duplicates Z: 8 8.944 2.078 0.524 0.668 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 6.912 2.143 0.674 0.556 0.750 0.125 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 9.010 2.093 0.325 0.564 0.900 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 11 10.547 2.057 0.688 0.624 0.900 0.400 CB 0.949 11 residues pruned to eliminate duplicates Z: 16 20.920 2.033 0.698 0.692 0.933 0.533 CB 1.406 16 residues pruned to eliminate duplicates Z: 15 19.740 2.119 0.677 0.692 0.929 0.643 CB 1.342 15 residues pruned to eliminate duplicates Z: 12 8.913 1.962 0.990 0.538 0.636 0.364 CB 1.041 12 residues pruned to eliminate duplicates Z: 12 17.079 2.027 0.710 0.845 0.909 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 19 13.048 1.954 0.786 0.569 0.722 0.611 CB 1.141 19 residues pruned to eliminate duplicates Z: 15 16.188 1.993 0.855 0.666 0.929 0.357 CB 1.080 15 residues pruned to eliminate duplicates Z: 11 17.698 2.161 0.963 0.871 0.900 0.700 CB 1.069 11 residues pruned to eliminate duplicates Z: 13 15.422 2.108 0.750 0.712 0.917 0.667 CB 1.086 13 residues pruned to eliminate duplicates Z: 14 14.805 2.063 1.097 0.671 0.769 0.615 CB 1.053 14 residues pruned to eliminate duplicates Z: 13 18.220 2.070 0.916 0.729 0.917 0.667 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 19.628 2.100 1.028 0.824 0.917 0.750 CB 1.096 16 residues pruned to eliminate duplicates Z: 14 20.930 1.947 0.952 0.872 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 17 16.543 1.856 0.898 0.744 0.875 0.562 CB 1.078 17 residues pruned to eliminate duplicates Z: 18 14.342 1.791 0.729 0.718 0.882 0.471 CB 1.045 18 residues pruned to eliminate duplicates Z: 6 4.179 1.714 -0.084 0.638 1.000 0.400 CB 1.046 Z: 7 5.978 1.709 0.124 0.669 0.833 0.500 CB 1.304 6 residues pruned to eliminate duplicates Z: 9 9.014 1.566 0.610 0.777 1.000 0.750 CB 0.990 16 residues pruned to eliminate duplicates Z: 12 7.790 1.520 0.592 0.734 0.818 0.545 CB 0.962 10 residues pruned to eliminate duplicates Z: 8 7.477 1.675 0.412 0.739 0.857 0.286 CB 1.125 8 residues pruned to eliminate duplicates Z: 12 7.747 1.575 0.624 0.673 0.909 0.636 CB 0.856 11 residues pruned to eliminate duplicates Z: 11 12.358 1.539 0.847 0.782 1.000 0.900 CB 1.073 13 residues pruned to eliminate duplicates Z: 11 9.680 1.556 0.653 0.683 0.900 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 8.709 1.548 0.629 0.670 0.800 0.400 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 7.500 1.733 0.523 0.599 0.857 0.714 N 1.140 8 residues pruned to eliminate duplicates Z: 8 10.003 1.770 0.364 0.655 1.000 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 9.490 1.794 0.173 0.725 1.000 0.714 N 1.392 8 residues pruned to eliminate duplicates Z: 8 2.914 1.549 0.315 0.383 0.571 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 20 10.790 1.792 0.354 0.499 0.789 0.632 CB 1.293 19 residues pruned to eliminate duplicates Z: 6 4.936 1.507 0.157 0.607 1.000 0.800 CB 1.144 6 residues pruned to eliminate duplicates 6 1.713 1.422 0.371 0.458 0.600 0.600 N 0.684 ? Z: 6 2.330 1.407 -0.090 0.646 0.800 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 12 9.478 1.777 0.696 0.545 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 7.580 1.869 0.749 0.563 0.900 0.600 CB 0.766 11 residues pruned to eliminate duplicates Z: 18 10.811 1.697 0.631 0.516 0.941 0.529 CB 0.991 18 residues pruned to eliminate duplicates Z: 7 9.397 2.136 0.551 0.611 0.833 0.667 CB 1.250 7 residues pruned to eliminate duplicates Z: 11 13.269 2.001 0.189 0.714 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 12 12.899 2.050 0.215 0.771 1.000 0.818 CB 1.228 12 residues pruned to eliminate duplicates Z: 11 14.611 2.053 0.338 0.829 1.000 0.800 CB 1.266 11 residues pruned to eliminate duplicates Z: 12 13.551 1.993 0.620 0.722 1.000 0.636 CB 1.036 12 residues pruned to eliminate duplicates Z: 14 11.205 1.868 0.341 0.710 0.846 0.692 CB 1.212 14 residues pruned to eliminate duplicates Z: 8 2.995 1.723 0.372 0.426 0.571 0.429 N 0.905 8 residues pruned to eliminate duplicates Z: 7 9.165 1.805 0.771 0.491 0.833 0.500 N 1.417 7 residues pruned to eliminate duplicates Z: 14 14.779 1.779 0.390 0.759 0.923 0.692 CB 1.426 14 residues pruned to eliminate duplicates Z: 15 15.244 1.866 0.518 0.807 1.000 0.786 CB 1.101 15 residues pruned to eliminate duplicates Z: 13 11.355 1.999 0.643 0.406 0.833 0.417 N 1.322 10 residues pruned to eliminate duplicates Z: 7 5.903 2.003 0.963 0.337 0.667 0.333 N 1.099 7 residues pruned to eliminate duplicates Z: 16 25.565 2.214 0.652 0.671 1.000 0.467 CB 1.541 16 residues pruned to eliminate duplicates Z: 14 28.389 2.386 0.632 0.698 0.923 0.615 CB 1.828 14 residues pruned to eliminate duplicates Z: 14 30.214 2.409 0.610 0.727 1.000 0.615 CB 1.761 14 residues pruned to eliminate duplicates Z: 16 23.394 2.238 0.667 0.621 0.867 0.600 CB 1.667 16 residues pruned to eliminate duplicates Z: 14 29.673 2.410 0.764 0.710 0.923 0.615 CB 1.734 14 residues pruned to eliminate duplicates Z: 11 23.918 2.207 0.839 0.791 0.900 0.600 CB 1.604 11 residues pruned to eliminate duplicates Z: 11 24.011 2.203 0.915 0.744 0.900 0.700 CB 1.607 11 residues pruned to eliminate duplicates Z: 12 17.174 2.077 0.730 0.746 0.818 0.364 CB 1.413 12 residues pruned to eliminate duplicates Z: 18 23.589 2.127 0.550 0.630 1.000 0.588 CB 1.536 18 residues pruned to eliminate duplicates Z: 11 16.602 2.242 0.384 0.681 0.900 0.500 CB 1.592 11 residues pruned to eliminate duplicates Z: 8 7.049 1.894 0.623 0.360 0.857 0.429 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 2.532 1.431 0.233 0.391 0.600 0.400 O 1.201 6 residues pruned to eliminate duplicates Z: 13 7.557 1.856 0.533 0.338 0.750 0.417 CB 1.219 14 residues pruned to eliminate duplicates Z: 12 18.756 1.999 0.388 0.860 0.909 0.909 N 1.648 12 residues pruned to eliminate duplicates Z: 6 4.838 2.060 0.303 0.372 0.600 0.200 N 1.541 Z: 12 17.915 1.917 0.296 0.825 1.000 0.727 CB 1.641 12 residues pruned to eliminate duplicates Z: 12 18.597 2.027 0.414 0.791 0.909 0.818 N 1.667 12 residues pruned to eliminate duplicates Z: 27 15.634 1.899 0.397 0.545 0.808 0.615 N 1.369 27 residues pruned to eliminate duplicates Z: 27 15.415 1.879 0.296 0.577 0.808 0.692 CB 1.428 35 residues pruned to eliminate duplicates Z: 13 19.039 1.961 0.357 0.875 1.000 0.750 CB 1.503 13 residues pruned to eliminate duplicates Z: 22 10.240 1.636 0.545 0.502 0.762 0.476 CB 1.158 22 residues pruned to eliminate duplicates Z: 26 16.591 1.790 0.629 0.553 0.760 0.480 N 1.421 26 residues pruned to eliminate duplicates Z: 12 22.424 1.897 0.926 0.837 1.000 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 24 14.603 1.931 0.679 0.528 0.913 0.739 CB 1.001 24 residues pruned to eliminate duplicates Z: 11 18.552 1.958 0.553 0.855 1.000 0.800 N 1.424 11 residues pruned to eliminate duplicates Z: 36 28.028 2.007 0.611 0.657 0.914 0.771 CB 1.386 36 residues pruned to eliminate duplicates Z: 9 12.445 1.962 0.601 0.584 0.875 0.625 CA 1.477 9 residues pruned to eliminate duplicates Z: 20 15.465 1.914 0.826 0.482 0.789 0.737 CB 1.309 20 residues pruned to eliminate duplicates Z: 9 9.036 2.125 0.276 0.313 0.875 0.500 N 1.658 9 residues pruned to eliminate duplicates Z: 18 18.545 1.983 0.622 0.601 1.000 0.824 CB 1.270 18 residues pruned to eliminate duplicates Z: 7 8.324 1.868 1.071 0.388 0.667 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 17 18.991 2.090 0.641 0.577 0.938 0.812 CB 1.371 17 residues pruned to eliminate duplicates Z: 19 17.096 1.979 0.771 0.513 0.889 0.778 CB 1.276 19 residues pruned to eliminate duplicates Z: 23 17.332 2.004 0.700 0.545 0.864 0.818 CB 1.203 23 residues pruned to eliminate duplicates Z: 17 17.989 2.038 0.710 0.509 0.875 0.750 CB 1.462 17 residues pruned to eliminate duplicates Z: 19 16.448 1.931 0.799 0.522 0.944 0.611 CB 1.156 18 residues pruned to eliminate duplicates Z: 6 2.250 1.609 -0.119 0.299 1.000 0.200 CB 0.888 6 residues pruned to eliminate duplicates Z: 16 12.083 2.049 0.177 0.485 1.000 0.600 CB 1.314 16 residues pruned to eliminate duplicates Z: 16 10.801 2.077 0.296 0.518 0.867 0.467 CB 1.174 16 residues pruned to eliminate duplicates Z: 11 7.086 2.028 0.040 0.457 0.900 0.400 CB 1.233 11 residues pruned to eliminate duplicates Z: 17 10.297 2.095 0.217 0.443 1.000 0.438 CB 1.071 17 residues pruned to eliminate duplicates Z: 15 10.240 2.095 0.271 0.518 0.929 0.500 CB 1.088 15 residues pruned to eliminate duplicates Z: 14 8.921 2.031 0.310 0.425 0.923 0.385 CB 1.088 14 residues pruned to eliminate duplicates Z: 15 12.363 1.986 0.345 0.498 1.000 0.286 CB 1.239 15 residues pruned to eliminate duplicates Z: 6 2.038 1.828 -0.283 0.384 1.000 0.400 CB 0.787 Z: 12 4.787 1.918 0.001 0.232 0.909 0.364 CB 1.130 10 residues pruned to eliminate duplicates Z: 16 9.135 1.961 0.312 0.449 0.867 0.400 CB 1.114 37 residues pruned to eliminate duplicates Z: 8 3.959 1.470 0.398 0.445 0.714 0.143 O 1.079 8 residues pruned to eliminate duplicates Z: 32 20.532 2.060 0.378 0.556 0.839 0.645 CB 1.466 32 residues pruned to eliminate duplicates Z: 33 18.601 2.116 0.266 0.538 0.875 0.594 CB 1.351 33 residues pruned to eliminate duplicates Z: 16 8.337 1.936 0.173 0.436 0.800 0.400 CB 1.266 16 residues pruned to eliminate duplicates Z: 27 19.520 2.117 0.173 0.657 0.962 0.654 CB 1.386 27 residues pruned to eliminate duplicates Z: 13 7.107 1.961 0.132 0.616 0.667 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 35 20.442 2.075 0.324 0.633 0.794 0.706 CB 1.419 35 residues pruned to eliminate duplicates Z: 27 24.670 2.182 0.506 0.666 0.923 0.615 CB 1.368 27 residues pruned to eliminate duplicates Z: 26 18.348 2.070 0.492 0.487 0.840 0.440 CB 1.433 26 residues pruned to eliminate duplicates Z: 33 24.728 2.130 0.560 0.560 0.906 0.500 CB 1.369 33 residues pruned to eliminate duplicates Z: 31 25.199 2.116 0.524 0.607 0.933 0.633 CB 1.381 31 residues pruned to eliminate duplicates Z: 14 19.335 2.175 0.461 0.890 1.000 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 33 21.882 2.097 0.488 0.564 0.844 0.500 CB 1.381 33 residues pruned to eliminate duplicates Z: 31 25.415 2.114 0.628 0.608 0.900 0.467 CB 1.353 31 residues pruned to eliminate duplicates Z: 23 25.483 2.229 0.524 0.650 0.955 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 27 24.149 2.208 0.533 0.669 0.885 0.577 CB 1.353 27 residues pruned to eliminate duplicates Z: 29 25.640 2.109 0.479 0.644 0.893 0.571 CB 1.520 29 residues pruned to eliminate duplicates Z: 29 28.136 2.175 0.564 0.639 0.964 0.643 CB 1.423 29 residues pruned to eliminate duplicates Z: 26 32.211 2.178 0.714 0.737 1.000 0.720 CB 1.396 25 residues pruned to eliminate duplicates Z: 18 17.394 2.031 0.617 0.784 0.765 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 33 23.714 2.116 0.492 0.567 0.875 0.562 CB 1.422 33 residues pruned to eliminate duplicates Z: 13 17.216 2.033 0.913 0.501 0.833 0.583 CB 1.532 15 residues pruned to eliminate duplicates Z: 6 4.023 2.230 0.531 0.330 0.600 0.200 CB 1.058 6 residues pruned to eliminate duplicates Z: 12 4.842 2.183 0.050 0.128 0.818 0.273 CB 1.239 12 residues pruned to eliminate duplicates Z: 19 14.616 2.238 0.560 0.382 0.778 0.500 CB 1.438 19 residues pruned to eliminate duplicates Z: 8 3.172 2.241 0.333 0.091 0.714 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 21 18.125 2.188 0.501 0.356 0.900 0.350 CB 1.602 18 residues pruned to eliminate duplicates Z: 13 16.963 2.126 0.432 0.705 0.833 0.667 CB 1.601 13 residues pruned to eliminate duplicates Z: 20 20.115 2.300 0.419 0.527 0.947 0.579 CB 1.454 20 residues pruned to eliminate duplicates Z: 52 27.987 2.115 0.474 0.543 0.882 0.451 CB 1.366 53 residues pruned to eliminate duplicates Z: 14 26.494 2.083 0.670 0.794 1.000 0.846 CB 1.633 14 residues pruned to eliminate duplicates Z: 14 22.885 2.095 0.861 0.686 0.923 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 22 17.403 2.180 0.539 0.475 0.905 0.571 CB 1.282 22 residues pruned to eliminate duplicates Z: 24 18.123 2.179 0.522 0.451 0.870 0.565 CB 1.378 24 residues pruned to eliminate duplicates Z: 49 29.673 2.180 0.532 0.559 0.854 0.479 CB 1.416 49 residues pruned to eliminate duplicates Z: 21 20.749 2.266 0.561 0.510 0.850 0.500 CB 1.528 21 residues pruned to eliminate duplicates Z: 24 15.831 2.153 0.585 0.437 0.783 0.478 CB 1.319 24 residues pruned to eliminate duplicates Z: 21 20.253 2.260 0.518 0.517 0.850 0.600 CB 1.526 21 residues pruned to eliminate duplicates Z: 14 28.351 2.125 0.653 0.799 1.000 0.846 CB 1.724 14 residues pruned to eliminate duplicates Z: 14 31.688 2.119 0.845 0.807 1.000 0.769 CB 1.720 14 residues pruned to eliminate duplicates Z: 7 5.524 1.899 0.043 0.526 1.000 0.667 CB 1.109 Z: 7 3.784 1.287 0.446 0.418 1.000 0.667 N 0.904 5 residues pruned to eliminate duplicates Z: 9 13.383 1.769 0.504 0.847 1.000 0.750 CB 1.320 11 residues pruned to eliminate duplicates Z: 10 12.868 1.779 0.394 0.821 1.000 0.556 N 1.310 8 residues pruned to eliminate duplicates Z: 10 8.955 1.767 0.230 0.689 0.889 0.556 N 1.300 10 residues pruned to eliminate duplicates Z: 17 8.005 1.663 0.224 0.587 1.000 0.562 CB 0.904 17 residues pruned to eliminate duplicates Z: 8 7.049 1.618 0.474 0.592 0.857 0.429 N 1.193 8 residues pruned to eliminate duplicates Z: 15 11.662 1.732 0.397 0.657 0.929 0.214 N 1.199 11 residues pruned to eliminate duplicates Z: 9 6.009 1.775 0.413 0.711 0.625 0.625 N 1.119 9 residues pruned to eliminate duplicates Z: 11 6.867 1.748 0.527 0.491 0.800 0.300 CB 1.026 11 residues pruned to eliminate duplicates Z: 17 11.194 1.692 0.330 0.652 0.875 0.312 N 1.234 15 residues pruned to eliminate duplicates Z: 11 12.077 1.722 0.563 0.672 1.000 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 15 10.387 1.705 0.495 0.591 0.786 0.429 CB 1.270 15 residues pruned to eliminate duplicates Z: 15 10.573 1.679 0.410 0.695 0.929 0.286 N 1.076 15 residues pruned to eliminate duplicates Z: 17 9.152 1.619 0.570 0.601 0.812 0.312 N 1.007 17 residues pruned to eliminate duplicates Z: 6 4.206 1.707 0.103 0.687 1.000 0.400 CB 0.842 5 residues pruned to eliminate duplicates Z: 6 2.612 1.668 0.338 0.116 0.800 0.200 N 1.063 6 residues pruned to eliminate duplicates Z: 18 9.894 1.850 0.392 0.393 0.882 0.471 CB 1.183 23 residues pruned to eliminate duplicates Z: 6 2.556 1.661 0.587 0.315 0.600 0.400 N 0.887 6 residues pruned to eliminate duplicates Z: 17 10.702 1.838 0.377 0.394 0.938 0.562 CB 1.261 19 residues pruned to eliminate duplicates Z: 8 9.093 1.517 0.754 0.529 1.000 0.714 N 1.255 8 residues pruned to eliminate duplicates Z: 15 12.717 1.965 0.477 0.357 0.929 0.643 N 1.472 17 residues pruned to eliminate duplicates Z: 9 5.557 1.566 0.505 0.594 0.875 0.875 CA 0.871 9 residues pruned to eliminate duplicates Z: 17 10.860 1.932 0.398 0.291 0.875 0.500 CB 1.451 17 residues pruned to eliminate duplicates Z: 20 11.699 1.790 0.598 0.339 0.789 0.526 CB 1.417 20 residues pruned to eliminate duplicates Z: 20 8.885 1.868 0.476 0.271 0.737 0.421 CB 1.302 17 residues pruned to eliminate duplicates Z: 12 13.300 1.829 0.618 0.740 1.000 0.545 CB 1.093 10 residues pruned to eliminate duplicates Z: 9 10.738 1.794 0.676 0.885 0.875 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 19 12.314 1.988 0.568 0.343 0.833 0.167 CB 1.326 12 residues pruned to eliminate duplicates Z: 9 9.905 1.752 0.441 0.821 1.000 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 12 11.371 1.970 0.340 0.557 0.909 0.273 CB 1.352 12 residues pruned to eliminate duplicates Z: 14 10.221 1.819 0.227 0.595 0.923 0.385 CB 1.256 14 residues pruned to eliminate duplicates Z: 22 13.666 1.876 0.618 0.397 0.905 0.381 CB 1.211 21 residues pruned to eliminate duplicates Z: 10 7.360 1.688 0.448 0.655 0.778 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 4.883 1.619 0.424 0.193 0.778 0.111 CB 1.310 Z: 17 26.395 1.906 1.012 0.718 0.938 0.562 CB 1.507 25 residues pruned to eliminate duplicates Z: 14 25.899 2.011 0.829 0.789 1.000 0.615 CB 1.515 14 residues pruned to eliminate duplicates Z: 10 15.012 1.897 1.021 0.661 0.889 0.333 N 1.265 10 residues pruned to eliminate duplicates Z: 10 10.758 1.833 0.985 0.555 0.889 0.333 N 1.051 10 residues pruned to eliminate duplicates Z: 19 30.093 1.933 0.817 0.778 1.000 0.667 CB 1.580 19 residues pruned to eliminate duplicates Z: 12 20.433 2.163 0.590 0.728 0.909 0.273 CB 1.605 12 residues pruned to eliminate duplicates Z: 12 26.042 2.154 0.878 0.784 0.909 0.636 CB 1.663 12 residues pruned to eliminate duplicates Z: 11 27.922 2.160 0.899 0.884 0.900 0.600 CB 1.728 11 residues pruned to eliminate duplicates Z: 13 26.242 1.994 0.929 0.795 1.000 0.750 CB 1.521 13 residues pruned to eliminate duplicates Z: 13 19.766 2.009 0.738 0.670 0.917 0.500 N 1.524 13 residues pruned to eliminate duplicates Z: 14 21.342 2.011 0.910 0.832 0.846 0.615 CB 1.368 14 residues pruned to eliminate duplicates Z: 13 23.705 2.008 0.809 0.748 0.917 0.583 N 1.646 13 residues pruned to eliminate duplicates Z: 16 22.419 1.940 0.816 0.761 0.867 0.533 CB 1.503 16 residues pruned to eliminate duplicates Z: 15 21.499 1.906 0.981 0.716 0.929 0.786 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 24.662 1.979 0.937 0.824 0.929 0.857 CB 1.398 15 residues pruned to eliminate duplicates Z: 13 26.452 2.075 0.839 0.845 1.000 0.750 CB 1.488 13 residues pruned to eliminate duplicates 419 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 16 E: 15 F: 19 G: 10 H: 7 I: 25 J: 9 K: 9 L: 15 M: 9 N: 19 O: 11 P: 28 Q: 17 R: 36 S: 72 T: 9 U: 18 V: 24 W: 12 X: 20 CC for partial structure against native data = 21.17 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.578, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.721, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.716, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3258 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 668 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.062 2.172 0.373 0.623 0.941 0.529 CB 1.621 B: 15 10.984 2.027 0.484 0.384 0.857 0.571 CB 1.288 13 residues pruned to eliminate duplicates C: 23 13.815 1.929 0.315 0.560 0.864 0.773 CB 1.268 D: 11 24.400 2.015 0.759 0.831 1.000 1.000 CA 1.635 E: 6 8.094 2.343 0.456 0.365 0.800 0.400 N 1.533 F: 13 26.572 2.181 0.827 0.759 0.917 0.667 CB 1.668 11 residues pruned to eliminate duplicates G: 19 20.911 2.145 0.478 0.557 0.889 0.556 CB 1.655 19 residues pruned to eliminate duplicates H: 10 13.933 2.133 0.574 0.442 0.889 0.444 CB 1.652 10 residues pruned to eliminate duplicates I: 11 18.919 2.126 0.585 0.771 0.900 0.700 CB 1.552 11 residues pruned to eliminate duplicates J: 10 16.753 2.023 0.683 0.840 1.000 0.667 CB 1.224 K: 8 5.096 1.460 0.858 0.522 0.857 0.429 N 0.811 8 residues pruned to eliminate duplicates L: 17 21.541 2.131 0.550 0.862 1.000 0.688 CB 1.197 M: 10 12.303 2.087 0.211 0.890 1.000 1.000 CB 1.167 10 residues pruned to eliminate duplicates N: 8 7.354 2.047 0.211 0.493 0.857 0.429 CB 1.318 8 residues pruned to eliminate duplicates O: 13 7.558 2.049 0.542 0.299 0.583 0.417 CB 1.481 13 residues pruned to eliminate duplicates P: 13 15.116 1.847 0.484 0.858 1.000 0.833 CB 1.172 Q: 6 5.004 2.201 0.435 0.429 0.600 0.400 N 1.271 6 residues pruned to eliminate duplicates R: 18 25.782 1.985 0.658 0.814 0.941 0.765 N 1.537 S: 10 7.992 2.096 0.020 0.470 1.000 0.444 CB 1.285 T: 7 7.299 1.596 0.667 0.537 0.833 0.333 CA 1.295 7 residues pruned to eliminate duplicates U: 13 19.246 1.887 0.638 0.826 1.000 0.667 CB 1.356 6 residues pruned to eliminate duplicates V: 9 6.840 1.867 0.311 0.462 1.000 0.500 CB 1.027 W: 14 22.464 2.050 0.724 0.904 1.000 0.846 CB 1.255 10 residues pruned to eliminate duplicates X: 13 28.193 2.083 0.893 0.799 0.917 0.750 CA 1.734 13 residues pruned to eliminate duplicates Y: 8 7.789 1.705 0.303 0.731 1.000 0.429 N 1.077 8 residues pruned to eliminate duplicates Z: 12 21.277 2.010 0.816 0.754 1.000 0.727 CB 1.401 11 residues pruned to eliminate duplicates Z: 6 2.406 1.719 -0.230 0.426 0.800 0.800 O 1.097 Z: 6 4.555 1.932 -0.081 0.599 0.800 0.800 CB 1.304 6 residues pruned to eliminate duplicates Z: 18 20.156 2.043 0.551 0.845 1.000 0.882 CB 1.147 18 residues pruned to eliminate duplicates Z: 18 14.373 1.822 0.447 0.838 0.824 0.588 CB 1.200 18 residues pruned to eliminate duplicates Z: 7 3.960 1.817 0.076 0.352 0.667 0.333 CB 1.456 Z: 12 25.159 2.148 0.773 0.917 0.909 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 12 11.875 1.992 0.016 0.862 0.909 0.818 CB 1.428 12 residues pruned to eliminate duplicates Z: 9 6.933 1.981 0.318 0.352 0.750 0.250 CB 1.470 Z: 13 12.499 1.803 0.391 0.828 1.000 0.667 CB 1.083 Z: 16 12.236 2.044 0.407 0.341 0.867 0.400 N 1.507 6 residues pruned to eliminate duplicates Z: 16 7.688 1.961 0.619 0.343 0.733 0.467 CB 1.011 9 residues pruned to eliminate duplicates Z: 15 28.463 1.944 0.804 0.827 1.000 0.929 CB 1.636 13 residues pruned to eliminate duplicates Z: 16 19.218 1.771 0.979 0.848 1.000 0.533 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 7.414 1.836 0.106 0.565 1.000 0.700 CB 1.085 9 residues pruned to eliminate duplicates Z: 17 7.693 1.952 0.329 0.303 0.688 0.375 CB 1.343 17 residues pruned to eliminate duplicates Z: 8 6.897 1.526 0.902 0.611 0.714 0.286 CB 1.132 Z: 13 8.688 1.946 0.404 0.302 0.750 0.417 N 1.525 13 residues pruned to eliminate duplicates Z: 7 4.155 1.938 -0.014 0.215 0.833 0.667 CB 1.490 7 residues pruned to eliminate duplicates Z: 10 6.223 1.798 0.880 0.873 0.778 0.556 CB 0.574 Z: 6 15.715 2.418 0.128 0.825 1.000 0.800 CB 1.944 Z: 10 15.525 2.124 0.343 0.853 0.889 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 8 3.619 1.506 0.140 0.285 0.857 0.571 O 1.184 Z: 17 22.113 1.935 0.748 0.854 0.938 0.562 CB 1.288 17 residues pruned to eliminate duplicates Z: 9 10.198 1.988 0.433 0.578 1.000 0.750 CB 1.174 8 residues pruned to eliminate duplicates Z: 13 10.098 1.692 0.321 0.830 1.000 0.750 CB 0.981 Z: 15 26.245 2.003 0.867 0.797 0.929 0.786 CB 1.558 15 residues pruned to eliminate duplicates Z: 8 9.553 2.018 0.825 0.889 1.000 0.571 CB 0.706 10 residues pruned to eliminate duplicates Z: 12 8.644 1.649 0.145 0.845 0.909 0.909 CB 1.129 11 residues pruned to eliminate duplicates Z: 13 12.386 1.958 0.301 0.813 1.000 0.750 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 3.176 1.673 0.385 0.591 0.714 0.429 CB 0.665 Z: 19 13.830 1.934 0.340 0.796 0.889 0.722 CB 1.092 19 residues pruned to eliminate duplicates Z: 25 14.663 1.917 0.235 0.573 0.917 0.625 CB 1.284 25 residues pruned to eliminate duplicates Z: 6 7.994 1.882 0.380 0.397 1.000 0.400 N 1.534 11 residues pruned to eliminate duplicates Z: 11 18.183 1.954 0.420 0.817 0.900 0.600 CA 1.748 12 residues pruned to eliminate duplicates Z: 11 6.742 1.675 0.308 0.749 0.900 0.700 CB 0.865 Z: 9 5.093 1.890 0.161 0.356 0.875 0.500 CB 1.096 Z: 13 27.584 2.162 0.952 0.780 0.917 0.750 CB 1.607 14 residues pruned to eliminate duplicates Z: 17 16.037 2.053 0.114 0.858 0.938 0.812 CB 1.377 17 residues pruned to eliminate duplicates Z: 8 10.986 1.796 0.259 0.768 1.000 0.429 N 1.449 8 residues pruned to eliminate duplicates Z: 18 25.234 1.953 0.675 0.847 1.000 0.647 CB 1.389 18 residues pruned to eliminate duplicates Z: 6 2.283 1.632 0.802 0.497 0.600 0.400 CB 0.581 Z: 19 21.482 1.933 0.866 0.838 1.000 0.444 CB 1.049 19 residues pruned to eliminate duplicates Z: 14 21.704 2.099 0.727 0.886 0.923 0.615 CB 1.298 16 residues pruned to eliminate duplicates Z: 7 8.772 1.584 0.885 0.729 0.833 0.833 CB 1.171 Z: 6 10.103 1.756 0.648 0.826 1.000 1.000 CB 1.177 8 residues pruned to eliminate duplicates Z: 8 7.366 1.724 0.216 0.844 1.000 0.857 CB 0.988 Z: 11 26.460 2.020 1.107 0.836 1.000 0.700 N 1.472 11 residues pruned to eliminate duplicates Z: 17 25.970 2.089 0.808 0.871 0.938 0.750 CB 1.337 17 residues pruned to eliminate duplicates Z: 17 7.201 1.694 0.343 0.414 0.875 0.438 CB 0.990 11 residues pruned to eliminate duplicates Z: 14 8.967 1.531 0.371 0.879 1.000 0.846 CB 0.859 14 residues pruned to eliminate duplicates Z: 10 6.067 1.443 0.428 0.699 0.889 0.444 CB 0.921 Z: 6 4.862 1.487 0.552 0.668 1.000 1.000 CA 0.807 6 residues pruned to eliminate duplicates Z: 9 7.698 1.627 0.681 0.849 1.000 0.750 CB 0.737 8 residues pruned to eliminate duplicates Z: 13 10.617 1.841 0.456 0.397 0.917 0.500 CA 1.390 13 residues pruned to eliminate duplicates Z: 18 15.445 1.955 0.407 0.823 1.000 0.824 CB 1.030 18 residues pruned to eliminate duplicates Z: 7 6.447 2.115 0.360 0.708 1.000 1.000 CB 0.758 6 residues pruned to eliminate duplicates Z: 11 8.268 1.545 0.601 0.694 0.900 0.500 N 0.983 Z: 8 7.153 1.527 0.345 0.774 0.857 0.571 N 1.205 7 residues pruned to eliminate duplicates Z: 17 18.456 2.062 0.240 0.812 0.938 0.750 CB 1.467 17 residues pruned to eliminate duplicates Z: 7 5.082 1.740 0.481 0.370 0.667 0.333 CB 1.387 8 1.441 1.353 0.494 0.222 0.571 0.429 N 0.653 ? Z: 10 8.524 1.840 0.415 0.292 1.000 0.444 N 1.378 11 residues pruned to eliminate duplicates Z: 10 17.371 2.032 0.659 0.769 1.000 0.778 CA 1.353 10 residues pruned to eliminate duplicates Z: 6 2.278 1.371 0.055 0.436 0.800 0.400 N 0.941 Z: 6 4.496 1.667 0.249 0.446 0.800 0.200 CB 1.276 Z: 8 8.660 1.892 0.074 0.512 1.000 0.571 N 1.592 8 residues pruned to eliminate duplicates Z: 12 11.274 1.882 0.268 0.840 1.000 0.818 CB 1.063 12 residues pruned to eliminate duplicates Z: 7 5.742 1.906 0.116 0.606 0.833 0.500 CB 1.196 Z: 12 10.044 1.800 0.046 0.797 1.000 0.455 CB 1.241 12 residues pruned to eliminate duplicates Z: 6 3.699 1.611 -0.186 0.816 1.000 0.800 CB 0.960 Z: 11 28.566 2.070 0.894 0.868 1.000 0.900 CB 1.684 11 residues pruned to eliminate duplicates Z: 9 2.543 1.474 0.025 0.359 0.625 0.375 CB 1.108 Z: 10 4.123 1.680 0.153 0.362 0.778 0.444 N 1.058 10 residues pruned to eliminate duplicates Z: 8 4.415 1.576 0.176 0.364 0.857 0.429 N 1.215 Z: 6 9.708 1.939 0.487 0.453 1.000 0.200 O 1.581 6 residues pruned to eliminate duplicates Z: 13 13.261 1.944 0.449 0.890 1.000 0.833 CB 0.977 13 residues pruned to eliminate duplicates 8 1.961 1.597 -0.065 0.470 0.857 0.429 CB 0.597 ? Z: 26 20.040 2.009 0.593 0.636 0.920 0.720 CB 1.199 26 residues pruned to eliminate duplicates Z: 16 10.264 2.018 0.385 0.359 0.867 0.533 CB 1.273 16 residues pruned to eliminate duplicates Z: 10 5.652 1.603 0.400 0.687 0.667 0.667 N 1.061 10 residues pruned to eliminate duplicates Z: 10 6.393 1.489 0.458 0.530 0.889 0.556 CB 1.071 Z: 6 5.831 2.161 0.492 0.763 0.800 0.400 CB 0.801 6 residues pruned to eliminate duplicates Z: 10 6.193 1.858 0.713 0.864 1.000 0.778 CB 0.475 7 residues pruned to eliminate duplicates Z: 9 6.985 1.780 0.514 0.362 0.875 0.500 N 1.215 8 residues pruned to eliminate duplicates Z: 7 7.597 1.611 0.537 0.675 0.833 0.667 O 1.279 Z: 6 3.503 1.673 -0.135 0.661 0.800 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 10 15.656 2.187 0.540 0.804 0.889 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 11 4.877 1.598 0.081 0.619 1.000 0.700 CB 0.798 6 residues pruned to eliminate duplicates Z: 8 7.753 1.597 0.359 0.578 1.000 0.571 CB 1.253 9 residues pruned to eliminate duplicates Z: 14 8.451 1.853 0.235 0.502 0.769 0.615 CB 1.328 12 residues pruned to eliminate duplicates Z: 21 16.540 1.862 0.453 0.592 0.950 0.750 CB 1.318 17 residues pruned to eliminate duplicates Z: 6 2.790 1.330 0.508 0.622 0.600 0.400 O 0.924 6 residues pruned to eliminate duplicates Z: 11 9.456 1.919 0.255 0.434 1.000 0.400 N 1.330 10 residues pruned to eliminate duplicates Z: 6 5.598 1.904 0.241 0.446 0.800 0.600 CB 1.400 Z: 10 7.655 1.629 0.487 0.784 0.889 0.778 CB 0.923 10 residues pruned to eliminate duplicates Z: 8 4.459 1.541 0.477 0.489 0.714 0.571 CB 1.049 Z: 9 3.209 1.465 0.562 0.279 0.625 0.375 C 1.017 Z: 10 7.955 1.929 0.212 0.407 1.000 0.444 N 1.251 10 residues pruned to eliminate duplicates Z: 6 4.573 1.455 0.980 0.340 0.800 0.400 CB 1.056 Z: 6 6.335 1.460 0.378 0.747 1.000 0.400 CA 1.130 6 residues pruned to eliminate duplicates Z: 6 4.757 1.643 -0.079 0.833 0.800 0.800 N 1.319 6 residues pruned to eliminate duplicates Z: 23 19.275 1.801 0.492 0.865 1.000 0.682 CB 1.120 23 residues pruned to eliminate duplicates Z: 9 4.522 1.720 0.458 0.247 0.625 0.625 CB 1.366 8 residues pruned to eliminate duplicates Z: 6 2.200 1.478 0.303 0.502 0.600 0.600 CB 0.850 Z: 18 18.967 1.924 0.361 0.851 0.941 0.706 CB 1.381 18 residues pruned to eliminate duplicates Z: 12 20.558 1.788 0.813 0.861 1.000 0.727 N 1.405 13 residues pruned to eliminate duplicates Z: 6 4.542 1.660 0.702 0.405 0.800 0.600 N 0.992 Z: 6 3.748 1.421 0.383 0.602 1.000 0.400 N 0.774 Z: 10 4.468 1.453 0.299 0.345 0.889 0.444 N 1.051 Z: 15 14.382 1.761 0.833 0.842 0.929 0.714 CB 0.955 15 residues pruned to eliminate duplicates Z: 8 8.250 1.780 0.356 0.724 1.000 0.714 CA 1.056 8 residues pruned to eliminate duplicates Z: 9 5.163 1.549 0.712 0.798 0.875 0.625 CB 0.606 Z: 8 2.758 1.527 0.351 0.259 0.714 0.429 CA 0.933 Z: 7 6.652 1.547 0.442 0.629 0.833 0.667 C 1.294 Z: 7 3.667 1.437 0.164 0.585 1.000 0.667 CB 0.825 7 residues pruned to eliminate duplicates Z: 20 14.710 1.840 0.582 0.559 0.895 0.789 CB 1.224 20 residues pruned to eliminate duplicates Z: 6 7.948 1.661 0.588 0.734 1.000 1.000 O 1.091 6 1.675 1.686 0.439 0.340 1.000 0.600 CB 0.368 ? Z: 6 2.414 1.752 0.419 0.755 1.000 0.800 CB 0.346 2 residues pruned to eliminate duplicates Z: 20 10.211 1.875 0.336 0.344 0.895 0.368 CB 1.238 15 residues pruned to eliminate duplicates Z: 16 7.195 1.934 0.104 0.390 1.000 0.600 CB 0.978 9 residues pruned to eliminate duplicates Z: 25 13.637 2.138 0.502 0.531 0.750 0.333 CB 1.121 25 residues pruned to eliminate duplicates Z: 7 4.186 1.739 0.147 0.516 0.833 0.833 CB 1.012 7 residues pruned to eliminate duplicates Z: 7 2.869 1.623 0.233 0.231 0.667 0.333 CB 1.200 Z: 10 8.712 1.574 0.685 0.746 0.778 0.556 CB 1.130 Z: 7 7.193 1.601 0.533 0.814 1.000 1.000 CB 0.910 6 1.451 1.885 0.223 0.382 0.600 0.600 CB 0.532 ? Z: 12 13.637 1.676 0.772 0.843 0.909 0.636 CB 1.134 7 residues pruned to eliminate duplicates Z: 14 19.491 1.891 0.549 0.841 0.923 0.692 CB 1.492 14 residues pruned to eliminate duplicates Z: 16 7.848 1.925 0.161 0.507 0.867 0.533 CB 1.039 16 residues pruned to eliminate duplicates Z: 7 2.688 1.916 0.378 0.229 0.667 0.333 CB 0.856 7 residues pruned to eliminate duplicates Z: 6 2.352 1.701 0.032 0.292 0.600 0.600 O 1.261 Z: 15 9.952 1.583 0.485 0.592 0.857 0.429 CB 1.209 Z: 19 16.006 1.891 0.565 0.551 0.944 0.722 CB 1.284 19 residues pruned to eliminate duplicates 6 1.585 1.194 0.545 0.296 0.800 0.400 CB 0.603 ? Z: 6 5.519 1.820 0.654 0.395 0.800 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 3.739 1.791 0.484 0.295 0.800 0.600 CB 0.990 8 1.319 1.250 0.151 0.270 0.571 0.571 O 0.788 ? Z: 11 8.383 1.513 0.689 0.588 0.800 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 10 7.448 1.575 0.247 0.796 0.889 0.778 O 1.097 9 residues pruned to eliminate duplicates Z: 6 4.369 1.979 0.184 0.427 0.600 0.600 CB 1.499 Z: 21 11.774 1.899 0.303 0.486 0.850 0.600 CB 1.270 21 residues pruned to eliminate duplicates Z: 6 4.991 2.003 -0.137 0.638 0.800 0.600 CB 1.419 7 residues pruned to eliminate duplicates Z: 12 9.844 1.883 0.183 0.806 0.909 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 7 4.580 1.436 0.257 0.837 1.000 0.833 CB 0.774 6 residues pruned to eliminate duplicates 6 1.616 1.637 -0.017 0.291 0.800 0.400 CB 0.709 ? Z: 9 6.636 1.745 -0.021 0.841 1.000 0.750 CB 1.025 Z: 9 6.300 1.910 0.424 0.407 0.750 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 9 12.987 1.852 0.511 0.713 0.875 0.500 CB 1.546 9 residues pruned to eliminate duplicates Z: 15 21.569 1.876 0.517 0.876 0.929 0.857 CB 1.585 13 residues pruned to eliminate duplicates Z: 7 2.220 1.698 0.259 0.272 0.500 0.500 CB 1.099 Z: 8 3.214 1.455 0.363 0.427 0.714 0.571 CB 0.926 Z: 24 10.008 2.052 0.353 0.399 0.739 0.391 CB 1.131 33 residues pruned to eliminate duplicates Z: 9 2.797 1.572 0.175 0.709 1.000 0.375 CB 0.443 6 1.340 1.109 0.115 0.730 0.600 0.600 N 0.656 ? Z: 13 15.456 1.906 0.513 0.874 0.917 0.833 CA 1.228 13 residues pruned to eliminate duplicates Z: 9 6.117 1.507 0.280 0.639 1.000 0.500 CB 0.984 Z: 7 2.494 1.420 0.380 0.254 0.667 0.500 CB 1.034 Z: 6 5.741 1.604 0.827 0.811 0.800 0.600 CB 0.835 Z: 6 2.739 1.443 0.866 0.418 1.000 0.800 CB 0.496 Z: 8 7.096 1.605 0.532 0.772 0.857 0.429 N 1.001 Z: 6 2.217 1.258 -0.123 0.432 1.000 0.600 CB 0.964 Z: 6 3.802 1.405 0.293 0.481 0.800 0.600 O 1.192 Z: 11 9.916 1.564 0.624 0.708 0.900 0.500 N 1.136 15 residues pruned to eliminate duplicates Z: 11 3.326 1.504 0.230 0.360 0.900 0.600 CB 0.735 Z: 9 5.073 1.782 0.134 0.413 0.750 0.500 CB 1.296 Z: 7 5.596 1.758 1.008 0.497 0.833 0.500 CB 0.778 Z: 9 5.233 1.335 0.503 0.456 0.875 0.375 CB 1.102 Z: 6 2.300 1.464 -0.097 0.408 0.800 0.400 CB 1.071 Z: 6 2.995 1.606 1.331 0.292 0.400 0.400 CB 1.130 Z: 16 13.620 1.794 0.383 0.767 1.000 0.667 CB 1.118 22 residues pruned to eliminate duplicates 6 1.641 1.407 0.581 0.115 0.600 0.400 N 0.894 ? Z: 6 7.415 1.556 0.474 0.664 1.000 0.800 CB 1.242 Z: 7 3.886 1.733 -0.048 0.528 0.833 0.500 CB 1.123 7 residues pruned to eliminate duplicates 7 1.917 1.535 0.316 0.246 0.833 0.167 CB 0.623 ? Z: 6 5.129 1.480 0.202 0.598 1.000 0.800 CB 1.175 Z: 7 5.143 1.551 0.596 0.264 0.833 0.333 N 1.332 Z: 10 5.724 1.575 0.126 0.653 1.000 0.778 CB 0.934 Z: 15 3.610 1.711 -0.014 0.429 0.786 0.286 CB 0.783 Z: 7 7.188 1.799 0.293 0.556 1.000 0.500 N 1.196 5 residues pruned to eliminate duplicates Z: 7 3.966 1.545 0.419 0.689 0.833 0.667 CB 0.746 7 residues pruned to eliminate duplicates Z: 9 5.635 1.613 0.788 0.360 0.750 0.375 CB 1.071 Z: 6 6.388 1.422 0.463 0.794 1.000 0.400 CB 1.061 6 residues pruned to eliminate duplicates Z: 9 8.140 1.619 0.341 0.677 0.875 0.875 CB 1.288 7 residues pruned to eliminate duplicates Z: 10 7.471 1.879 0.654 0.360 0.778 0.333 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 2.265 1.443 0.126 0.258 0.800 0.400 CB 1.028 Z: 7 3.407 1.320 0.344 0.487 0.833 0.667 CA 0.953 Z: 6 4.620 1.388 0.552 0.457 1.000 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 7 3.269 1.776 -0.226 0.685 1.000 0.833 CB 0.820 8 1.611 1.343 0.557 0.333 0.571 0.429 N 0.612 ? Z: 7 2.501 1.523 0.541 0.212 0.667 0.500 CB 0.917 Z: 10 2.067 1.654 0.265 0.431 0.778 0.222 CB 0.455 8 residues pruned to eliminate duplicates Z: 6 2.991 1.754 0.435 0.171 0.600 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 9 3.501 1.364 0.511 0.339 0.875 0.500 CB 0.817 Z: 10 3.734 1.609 0.271 0.240 0.889 0.333 CB 0.925 Z: 15 12.671 1.918 0.240 0.803 0.929 0.714 CB 1.177 15 residues pruned to eliminate duplicates Z: 16 9.062 1.535 0.522 0.822 1.000 0.533 CB 0.757 13 residues pruned to eliminate duplicates Z: 8 8.936 2.046 0.820 0.829 0.857 0.714 CB 0.797 8 residues pruned to eliminate duplicates Z: 7 3.132 1.348 0.940 0.327 0.667 0.333 CB 0.887 Z: 9 3.858 1.510 0.305 0.345 0.875 0.625 N 0.936 7 residues pruned to eliminate duplicates Z: 11 12.955 1.775 1.100 0.814 0.800 0.500 CB 1.046 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.967 1.339 0.784 0.289 0.800 0.800 CB 0.880 6 residues pruned to eliminate duplicates Z: 7 7.593 1.660 0.683 0.588 0.833 0.667 CB 1.224 6 residues pruned to eliminate duplicates Z: 8 8.948 1.417 0.444 0.848 1.000 0.714 O 1.226 7 residues pruned to eliminate duplicates Z: 11 9.022 1.673 0.442 0.771 1.000 0.700 CB 0.931 12 residues pruned to eliminate duplicates Z: 8 7.956 1.615 0.186 0.867 1.000 0.857 O 1.149 8 residues pruned to eliminate duplicates Z: 8 8.794 1.880 0.117 0.810 1.000 0.714 CB 1.208 8 residues pruned to eliminate duplicates Z: 10 10.979 1.944 0.559 0.725 0.889 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 11 9.232 1.660 0.272 0.809 1.000 0.800 CB 1.056 11 residues pruned to eliminate duplicates Z: 13 8.120 1.815 0.369 0.550 0.833 0.500 CB 1.078 13 residues pruned to eliminate duplicates Z: 14 7.097 1.744 0.325 0.519 0.846 0.538 CB 0.987 14 residues pruned to eliminate duplicates Z: 11 8.922 1.796 0.505 0.691 0.900 0.800 CB 0.974 11 residues pruned to eliminate duplicates Z: 7 2.741 1.986 0.236 0.455 0.667 0.333 CB 0.716 7 residues pruned to eliminate duplicates Z: 6 3.846 2.017 0.352 0.466 1.000 0.600 CB 0.653 4 residues pruned to eliminate duplicates Z: 13 7.847 1.876 0.223 0.521 0.917 0.333 CB 1.055 11 residues pruned to eliminate duplicates Z: 6 3.431 1.420 0.228 0.491 0.800 0.200 CA 1.110 6 residues pruned to eliminate duplicates Z: 8 5.904 1.592 0.670 0.592 0.714 0.286 N 1.076 Z: 7 7.865 1.423 0.427 0.807 1.000 0.667 N 1.210 29 residues pruned to eliminate duplicates Z: 9 7.164 1.480 0.748 0.835 0.750 0.625 CB 0.978 9 residues pruned to eliminate duplicates Z: 14 10.106 1.668 0.791 0.606 0.692 0.385 CB 1.225 14 residues pruned to eliminate duplicates Z: 15 15.011 1.641 0.836 0.707 0.857 0.429 N 1.287 19 residues pruned to eliminate duplicates Z: 12 14.037 1.700 0.530 0.856 1.000 0.727 CB 1.200 11 residues pruned to eliminate duplicates Z: 11 14.753 1.581 0.711 0.807 1.000 0.600 CB 1.319 12 residues pruned to eliminate duplicates Z: 17 9.600 1.580 0.773 0.741 0.812 0.438 CB 0.850 15 residues pruned to eliminate duplicates Z: 10 16.527 1.769 0.689 0.842 1.000 0.778 CB 1.374 11 residues pruned to eliminate duplicates Z: 11 16.592 1.753 0.598 0.879 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 8 7.373 1.724 0.712 0.592 0.714 0.429 N 1.210 8 residues pruned to eliminate duplicates Z: 9 7.117 1.768 0.530 0.704 0.750 0.375 N 1.030 9 residues pruned to eliminate duplicates Z: 12 8.171 1.708 0.462 0.648 0.818 0.364 N 1.051 12 residues pruned to eliminate duplicates Z: 9 4.090 1.554 0.851 0.376 0.625 0.500 N 0.918 6 residues pruned to eliminate duplicates Z: 10 7.918 1.795 0.688 0.682 0.667 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 5.805 1.501 0.652 0.465 0.800 0.600 N 0.959 10 residues pruned to eliminate duplicates Z: 6 3.326 1.537 0.542 0.333 0.600 0.200 C 1.255 5 residues pruned to eliminate duplicates Z: 6 4.318 1.614 0.735 0.347 0.800 0.400 N 1.018 6 residues pruned to eliminate duplicates Z: 7 6.370 1.839 0.449 0.246 0.833 0.500 N 1.569 9 residues pruned to eliminate duplicates Z: 8 6.442 1.585 0.272 0.840 1.000 0.857 CB 0.901 Z: 9 7.566 1.568 0.344 0.770 1.000 0.500 CB 1.000 8 residues pruned to eliminate duplicates Z: 8 6.727 1.583 0.621 0.835 1.000 0.714 CB 0.742 8 residues pruned to eliminate duplicates Z: 8 5.795 1.578 0.106 0.839 1.000 1.000 CB 0.937 8 residues pruned to eliminate duplicates Z: 15 12.009 1.718 0.352 0.828 1.000 0.929 CB 1.041 20 residues pruned to eliminate duplicates Z: 10 9.815 1.659 0.223 0.859 1.000 0.889 CB 1.187 10 residues pruned to eliminate duplicates Z: 11 6.913 1.613 0.495 0.579 0.900 0.700 CB 0.934 11 residues pruned to eliminate duplicates Z: 12 10.492 1.710 0.246 0.787 1.000 0.636 N 1.154 12 residues pruned to eliminate duplicates Z: 14 8.747 1.686 0.229 0.751 0.923 0.615 CB 1.014 14 residues pruned to eliminate duplicates Z: 15 9.706 1.666 0.331 0.743 0.929 0.714 CB 1.014 15 residues pruned to eliminate duplicates Z: 13 7.988 1.654 0.519 0.548 0.750 0.250 N 1.167 13 residues pruned to eliminate duplicates Z: 9 12.762 1.863 0.548 0.786 1.000 0.750 CB 1.217 11 residues pruned to eliminate duplicates Z: 19 11.759 1.606 0.381 0.831 0.889 0.611 CB 1.057 17 residues pruned to eliminate duplicates Z: 21 10.839 1.597 0.342 0.838 0.950 0.600 CB 0.890 17 residues pruned to eliminate duplicates Z: 20 11.730 1.602 0.412 0.820 0.895 0.579 CB 1.008 20 residues pruned to eliminate duplicates Z: 10 11.877 1.711 0.716 0.808 0.889 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 17 12.885 1.568 0.586 0.694 1.000 0.500 CB 1.085 16 residues pruned to eliminate duplicates Z: 9 4.527 1.463 0.657 0.600 0.625 0.250 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 5.640 1.520 0.969 0.606 0.571 0.286 N 1.127 8 residues pruned to eliminate duplicates Z: 7 3.668 1.268 0.668 0.479 1.000 0.333 CB 0.723 7 residues pruned to eliminate duplicates Z: 6 5.270 1.414 1.003 0.367 1.000 0.600 N 0.960 6 residues pruned to eliminate duplicates Z: 8 3.349 1.432 0.226 0.417 1.000 0.429 CB 0.786 8 residues pruned to eliminate duplicates Z: 9 5.849 1.513 0.421 0.652 0.875 0.250 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 6.394 1.588 0.726 0.713 0.571 0.429 CA 1.272 8 residues pruned to eliminate duplicates Z: 8 8.958 1.583 1.003 0.771 0.714 0.714 CB 1.176 8 residues pruned to eliminate duplicates Z: 7 5.430 1.600 0.945 0.616 0.667 0.333 CB 0.957 7 residues pruned to eliminate duplicates Z: 8 7.479 1.550 0.820 0.740 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 9 8.910 1.459 0.908 0.761 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 8 9.469 1.579 0.961 0.695 0.857 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 10 5.450 1.418 0.144 0.488 1.000 0.556 O 1.134 5 residues pruned to eliminate duplicates Z: 7 7.183 1.809 0.812 0.807 1.000 0.833 CB 0.685 Z: 6 6.143 1.832 0.898 0.804 1.000 0.800 CB 0.606 6 residues pruned to eliminate duplicates Z: 8 5.072 1.707 0.793 0.545 1.000 0.571 CB 0.599 8 residues pruned to eliminate duplicates Z: 8 2.908 1.671 0.559 0.630 1.000 0.571 CB 0.373 8 residues pruned to eliminate duplicates Z: 6 5.059 1.634 0.873 0.342 1.000 0.200 CB 0.878 6 residues pruned to eliminate duplicates Z: 9 11.598 2.118 0.589 0.603 0.750 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 12 10.927 1.891 0.680 0.604 0.818 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 10 12.351 2.068 0.462 0.698 1.000 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 13 17.319 2.132 0.609 0.652 0.917 0.333 CB 1.380 13 residues pruned to eliminate duplicates Z: 11 14.795 2.073 0.871 0.584 1.000 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 14 10.830 1.990 0.413 0.539 0.846 0.077 CB 1.214 14 residues pruned to eliminate duplicates Z: 15 14.644 2.080 0.376 0.817 1.000 0.786 CB 1.038 15 residues pruned to eliminate duplicates Z: 19 13.327 1.872 0.661 0.491 0.833 0.444 CB 1.223 19 residues pruned to eliminate duplicates Z: 20 14.616 1.984 0.730 0.585 0.789 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 15 16.322 2.083 0.797 0.743 0.929 0.643 CB 1.009 15 residues pruned to eliminate duplicates Z: 15 19.695 2.090 1.108 0.648 0.786 0.500 CB 1.325 16 residues pruned to eliminate duplicates Z: 12 22.922 2.071 1.117 0.876 1.000 0.455 CB 1.145 12 residues pruned to eliminate duplicates Z: 18 27.394 2.117 0.897 0.841 1.000 0.706 CB 1.233 18 residues pruned to eliminate duplicates Z: 25 24.103 1.969 0.888 0.582 0.958 0.583 CB 1.276 40 residues pruned to eliminate duplicates Z: 15 16.712 2.046 0.755 0.837 0.857 0.500 CB 1.086 15 residues pruned to eliminate duplicates Z: 12 23.830 2.092 1.200 0.813 0.909 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 8 4.438 1.646 0.622 0.714 0.857 0.571 CB 0.604 7 residues pruned to eliminate duplicates Z: 8 4.534 1.641 0.533 0.680 0.857 0.571 CB 0.674 8 residues pruned to eliminate duplicates Z: 7 4.163 1.663 0.625 0.619 0.667 0.333 CB 0.843 7 residues pruned to eliminate duplicates Z: 10 7.119 1.565 0.648 0.769 0.889 0.667 CB 0.816 10 residues pruned to eliminate duplicates Z: 7 3.720 1.454 0.710 0.776 0.833 0.833 CB 0.574 7 residues pruned to eliminate duplicates Z: 7 3.898 1.479 0.326 0.785 1.000 0.500 CB 0.632 7 residues pruned to eliminate duplicates Z: 9 9.560 1.825 0.311 0.641 0.875 0.625 N 1.416 Z: 9 10.657 1.671 0.361 0.765 1.000 0.750 N 1.310 8 residues pruned to eliminate duplicates Z: 9 7.441 1.730 0.039 0.708 0.875 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 10 7.031 1.683 0.228 0.547 0.889 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 7.060 1.626 0.345 0.669 0.800 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 9 2.606 1.353 0.336 0.266 0.625 0.250 O 1.065 9 residues pruned to eliminate duplicates Z: 10 4.443 1.664 0.166 0.457 0.556 0.556 CB 1.436 9 residues pruned to eliminate duplicates Z: 13 7.083 1.492 0.253 0.644 0.833 0.500 O 1.148 11 residues pruned to eliminate duplicates Z: 7 3.316 1.251 0.513 0.712 0.833 0.667 N 0.708 7 residues pruned to eliminate duplicates Z: 12 13.839 1.791 0.609 0.693 0.818 0.727 CB 1.483 12 residues pruned to eliminate duplicates Z: 12 13.141 1.776 0.370 0.817 1.000 0.818 CB 1.236 12 residues pruned to eliminate duplicates Z: 8 6.698 2.111 0.278 0.594 0.857 0.714 CB 1.000 9 residues pruned to eliminate duplicates Z: 11 14.531 1.734 0.726 0.792 1.000 0.600 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 11.647 1.877 0.376 0.842 1.000 0.909 CB 1.013 12 residues pruned to eliminate duplicates Z: 11 14.075 2.056 0.169 0.747 1.000 0.900 CB 1.485 11 residues pruned to eliminate duplicates Z: 10 12.602 2.068 0.135 0.832 1.000 0.778 CB 1.343 10 residues pruned to eliminate duplicates Z: 11 12.451 2.027 0.507 0.720 0.800 0.600 CB 1.320 11 residues pruned to eliminate duplicates Z: 13 12.826 1.907 0.548 0.442 0.917 0.750 CB 1.453 13 residues pruned to eliminate duplicates Z: 7 3.054 1.574 0.646 0.462 0.667 0.167 N 0.751 7 residues pruned to eliminate duplicates Z: 7 6.660 1.745 0.497 0.614 0.833 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 4.988 1.665 0.205 0.490 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 8 7.152 1.625 0.479 0.737 0.857 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 15 12.958 1.795 0.472 0.852 1.000 0.714 CB 0.969 15 residues pruned to eliminate duplicates Z: 8 3.355 1.843 0.527 0.175 0.714 0.286 CB 0.934 8 residues pruned to eliminate duplicates Z: 15 16.607 2.181 0.569 0.477 0.857 0.500 CB 1.548 15 residues pruned to eliminate duplicates Z: 20 18.950 2.145 0.450 0.550 0.895 0.421 CB 1.488 20 residues pruned to eliminate duplicates Z: 14 14.694 2.139 0.673 0.433 0.923 0.462 CB 1.323 14 residues pruned to eliminate duplicates Z: 17 16.875 2.121 0.616 0.453 0.812 0.375 N 1.590 17 residues pruned to eliminate duplicates Z: 19 18.283 2.176 0.509 0.561 0.833 0.444 CB 1.485 19 residues pruned to eliminate duplicates Z: 19 20.506 2.181 0.586 0.538 0.889 0.389 CB 1.514 19 residues pruned to eliminate duplicates Z: 21 18.174 2.062 0.454 0.519 0.900 0.300 CB 1.477 21 residues pruned to eliminate duplicates Z: 18 20.301 2.210 0.586 0.613 0.824 0.529 CB 1.533 18 residues pruned to eliminate duplicates Z: 17 17.769 2.144 0.579 0.525 0.812 0.438 N 1.575 17 residues pruned to eliminate duplicates Z: 20 19.331 2.162 0.483 0.554 0.842 0.632 CB 1.559 20 residues pruned to eliminate duplicates Z: 18 25.708 2.236 0.588 0.624 0.941 0.588 CB 1.659 18 residues pruned to eliminate duplicates Z: 22 22.362 2.058 0.685 0.532 0.952 0.524 CB 1.431 22 residues pruned to eliminate duplicates Z: 11 18.818 2.097 0.570 0.765 0.900 0.600 CB 1.588 11 residues pruned to eliminate duplicates Z: 10 8.009 1.656 0.809 0.402 0.778 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 25 20.550 1.919 0.535 0.596 0.833 0.542 CB 1.558 25 residues pruned to eliminate duplicates Z: 9 5.374 1.726 0.259 0.559 0.750 0.375 CB 1.101 8 residues pruned to eliminate duplicates Z: 8 7.536 1.798 0.528 0.644 0.714 0.714 N 1.269 8 residues pruned to eliminate duplicates Z: 19 8.683 1.771 0.148 0.492 0.778 0.389 N 1.305 19 residues pruned to eliminate duplicates Z: 38 18.889 1.888 0.321 0.600 0.892 0.757 CB 1.269 39 residues pruned to eliminate duplicates Z: 11 16.894 1.966 0.367 0.891 1.000 0.900 N 1.430 11 residues pruned to eliminate duplicates Z: 13 17.404 1.935 0.418 0.788 0.917 0.667 N 1.551 13 residues pruned to eliminate duplicates Z: 18 15.632 1.882 0.450 0.664 0.882 0.647 N 1.353 18 residues pruned to eliminate duplicates Z: 10 7.022 1.736 0.628 0.482 0.667 0.444 N 1.265 10 residues pruned to eliminate duplicates Z: 18 10.112 1.800 0.258 0.643 0.765 0.588 CB 1.239 18 residues pruned to eliminate duplicates Z: 14 15.422 1.942 0.277 0.831 0.923 0.846 CB 1.404 14 residues pruned to eliminate duplicates Z: 11 6.242 2.025 -0.015 0.418 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 7.167 1.855 0.470 0.394 0.727 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 25 18.443 1.942 0.570 0.566 0.958 0.708 CB 1.209 28 residues pruned to eliminate duplicates Z: 8 17.627 2.150 0.921 0.554 1.000 0.714 CB 1.530 8 residues pruned to eliminate duplicates Z: 19 15.317 1.946 0.584 0.527 0.944 0.833 CB 1.208 19 residues pruned to eliminate duplicates Z: 17 19.165 2.045 0.751 0.628 0.875 0.688 CB 1.356 18 residues pruned to eliminate duplicates Z: 6 3.700 1.543 0.419 0.462 0.800 0.200 CB 0.982 6 residues pruned to eliminate duplicates Z: 18 18.085 2.019 0.544 0.580 1.000 0.765 CB 1.304 17 residues pruned to eliminate duplicates Z: 6 9.921 2.007 0.953 0.469 0.800 0.600 CB 1.460 6 residues pruned to eliminate duplicates Z: 18 17.253 1.991 0.646 0.569 0.941 0.706 CB 1.269 18 residues pruned to eliminate duplicates Z: 18 18.161 1.988 0.618 0.586 1.000 0.824 CB 1.260 18 residues pruned to eliminate duplicates Z: 16 22.082 2.096 0.949 0.600 0.933 0.667 CB 1.360 17 residues pruned to eliminate duplicates Z: 6 2.389 1.505 0.365 0.271 0.800 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 17 17.400 2.052 0.620 0.622 0.938 0.688 CB 1.244 17 residues pruned to eliminate duplicates Z: 25 18.209 1.927 0.716 0.564 0.875 0.667 CB 1.207 24 residues pruned to eliminate duplicates Z: 7 4.532 1.733 0.060 0.511 1.000 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 12 6.427 2.094 0.153 0.316 0.818 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 8 8.458 2.169 0.158 0.449 1.000 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 15 6.690 1.679 0.373 0.379 0.857 0.429 CB 1.030 10 residues pruned to eliminate duplicates Z: 10 7.412 1.674 0.265 0.638 0.889 0.556 CB 1.153 5 residues pruned to eliminate duplicates Z: 6 4.102 1.777 0.409 0.541 0.800 0.200 CB 0.880 6 residues pruned to eliminate duplicates Z: 12 13.832 2.116 0.369 0.549 1.000 0.455 CB 1.372 31 residues pruned to eliminate duplicates Z: 21 8.530 1.859 0.215 0.467 0.850 0.450 CB 1.028 18 residues pruned to eliminate duplicates Z: 6 2.625 1.789 -0.127 0.586 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Z: 7 2.791 2.042 -0.219 0.135 0.833 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 4.276 2.085 -0.042 0.249 1.000 0.600 CB 1.277 6 residues pruned to eliminate duplicates Z: 7 3.348 2.026 -0.106 0.158 0.833 0.667 CB 1.376 7 residues pruned to eliminate duplicates Z: 31 18.819 2.056 0.343 0.602 0.833 0.567 CB 1.355 31 residues pruned to eliminate duplicates Z: 19 9.533 1.804 0.405 0.386 0.778 0.333 CB 1.286 Z: 6 3.846 1.536 0.402 0.396 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 36 13.708 1.941 0.289 0.374 0.857 0.514 CB 1.237 40 residues pruned to eliminate duplicates Z: 19 18.379 1.973 0.450 0.811 0.889 0.556 CB 1.299 13 residues pruned to eliminate duplicates Z: 12 14.158 2.061 0.470 0.840 1.000 0.636 CB 1.051 12 residues pruned to eliminate duplicates Z: 31 20.696 2.056 0.456 0.600 0.867 0.500 CB 1.324 53 residues pruned to eliminate duplicates Z: 16 21.531 2.204 0.306 0.878 1.000 0.867 CB 1.401 16 residues pruned to eliminate duplicates Z: 28 25.907 2.107 0.462 0.671 0.963 0.593 CB 1.435 29 residues pruned to eliminate duplicates Z: 19 29.198 2.084 0.584 0.858 1.000 0.611 CB 1.536 19 residues pruned to eliminate duplicates Z: 25 25.388 2.198 0.544 0.710 0.917 0.708 CB 1.377 25 residues pruned to eliminate duplicates Z: 46 23.452 2.042 0.387 0.543 0.889 0.689 CB 1.331 46 residues pruned to eliminate duplicates Z: 27 23.395 2.128 0.562 0.673 0.885 0.577 CB 1.331 27 residues pruned to eliminate duplicates Z: 27 26.306 2.199 0.636 0.678 0.923 0.731 CB 1.320 27 residues pruned to eliminate duplicates Z: 34 23.713 2.092 0.607 0.568 0.879 0.394 CB 1.309 31 residues pruned to eliminate duplicates Z: 27 26.984 2.111 0.626 0.690 0.962 0.462 CB 1.348 30 residues pruned to eliminate duplicates Z: 17 26.722 2.103 0.694 0.855 1.000 0.625 CB 1.384 17 residues pruned to eliminate duplicates Z: 28 22.690 2.136 0.512 0.661 0.815 0.593 CB 1.429 28 residues pruned to eliminate duplicates Z: 28 19.087 2.081 0.465 0.624 0.889 0.444 CB 1.206 28 residues pruned to eliminate duplicates Z: 26 23.257 2.163 0.628 0.703 0.880 0.600 CB 1.247 26 residues pruned to eliminate duplicates Z: 27 21.709 2.112 0.632 0.694 0.846 0.462 CB 1.223 27 residues pruned to eliminate duplicates Z: 25 27.681 2.207 0.685 0.761 0.917 0.458 CB 1.315 25 residues pruned to eliminate duplicates Z: 26 21.977 2.132 0.625 0.663 0.880 0.440 CB 1.240 26 residues pruned to eliminate duplicates Z: 27 15.785 2.116 0.534 0.532 0.769 0.385 CB 1.201 27 residues pruned to eliminate duplicates Z: 29 23.024 2.098 0.600 0.646 0.857 0.607 CB 1.319 29 residues pruned to eliminate duplicates Z: 14 8.619 1.985 0.447 0.392 0.769 0.154 CB 1.213 14 residues pruned to eliminate duplicates Z: 34 20.080 2.033 0.402 0.551 0.879 0.455 CB 1.328 34 residues pruned to eliminate duplicates Z: 42 23.893 2.225 0.454 0.519 0.780 0.439 CB 1.450 36 residues pruned to eliminate duplicates Z: 9 8.221 1.777 0.870 0.410 0.875 0.375 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 9.301 2.581 0.274 0.368 1.000 0.600 CB 1.457 6 residues pruned to eliminate duplicates Z: 14 6.938 2.246 0.035 0.249 0.769 0.462 CB 1.438 14 residues pruned to eliminate duplicates Z: 22 19.710 2.314 0.390 0.472 0.905 0.667 CB 1.522 22 residues pruned to eliminate duplicates Z: 13 9.697 2.320 0.200 0.234 0.917 0.500 CB 1.494 13 residues pruned to eliminate duplicates Z: 21 16.673 2.090 0.527 0.499 0.900 0.450 CB 1.300 22 residues pruned to eliminate duplicates Z: 14 25.770 2.196 1.015 0.676 0.846 0.615 CB 1.623 11 residues pruned to eliminate duplicates Z: 13 25.270 2.083 0.814 0.699 1.000 0.750 CB 1.610 13 residues pruned to eliminate duplicates Z: 13 22.151 2.094 0.819 0.765 0.917 0.750 CB 1.448 13 residues pruned to eliminate duplicates Z: 22 16.601 2.212 0.641 0.445 0.810 0.571 CB 1.304 22 residues pruned to eliminate duplicates Z: 19 23.496 2.415 0.726 0.550 0.833 0.556 CB 1.519 21 residues pruned to eliminate duplicates Z: 13 21.936 2.171 0.725 0.784 0.833 0.750 CB 1.580 13 residues pruned to eliminate duplicates Z: 13 26.364 2.298 0.798 0.694 0.917 0.667 CB 1.684 13 residues pruned to eliminate duplicates Z: 24 20.208 2.227 0.474 0.459 0.913 0.609 CB 1.466 24 residues pruned to eliminate duplicates Z: 21 25.217 2.332 0.753 0.535 0.900 0.650 CB 1.481 19 residues pruned to eliminate duplicates Z: 13 31.171 2.197 0.899 0.801 1.000 0.833 CB 1.657 13 residues pruned to eliminate duplicates Z: 13 27.560 2.178 0.696 0.799 1.000 0.583 CB 1.658 13 residues pruned to eliminate duplicates Z: 13 30.427 2.211 0.823 0.803 1.000 0.917 CB 1.673 13 residues pruned to eliminate duplicates Z: 7 6.755 1.962 0.114 0.510 1.000 0.667 CB 1.250 Z: 6 2.264 1.584 -0.100 0.484 1.000 0.600 CB 0.722 6 residues pruned to eliminate duplicates Z: 8 7.855 1.872 0.378 0.441 1.000 0.571 N 1.223 7 residues pruned to eliminate duplicates Z: 8 9.731 1.787 0.312 0.773 1.000 0.571 N 1.232 11 residues pruned to eliminate duplicates Z: 8 4.782 1.762 0.457 0.666 0.571 0.429 N 1.056 8 residues pruned to eliminate duplicates Z: 9 9.407 1.677 0.417 0.817 0.875 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 6 6.230 1.650 0.801 0.795 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 7 5.849 1.733 0.235 0.678 0.833 0.667 N 1.137 7 residues pruned to eliminate duplicates Z: 9 11.092 1.705 0.669 0.728 0.875 0.375 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 11.468 1.662 0.847 0.771 0.889 0.222 CB 1.102 8 residues pruned to eliminate duplicates Z: 17 9.700 1.646 0.209 0.609 0.938 0.562 CB 1.172 29 residues pruned to eliminate duplicates Z: 12 8.643 1.620 0.526 0.673 0.818 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 13 11.705 1.648 0.422 0.800 0.917 0.500 CB 1.209 13 residues pruned to eliminate duplicates Z: 12 7.281 1.591 0.504 0.651 0.727 0.273 CB 1.096 12 residues pruned to eliminate duplicates Z: 9 4.177 1.577 0.222 0.500 0.875 0.000 N 0.876 9 residues pruned to eliminate duplicates Z: 13 6.263 1.519 0.326 0.388 0.833 0.250 CB 1.213 13 residues pruned to eliminate duplicates Z: 16 5.241 1.633 0.322 0.480 0.667 0.267 CB 0.959 16 residues pruned to eliminate duplicates Z: 10 2.872 1.502 0.015 0.513 0.889 0.444 CB 0.697 10 residues pruned to eliminate duplicates Z: 12 5.852 1.909 0.175 0.479 0.818 0.455 CB 0.982 12 residues pruned to eliminate duplicates Z: 11 8.092 1.903 0.287 0.421 0.900 0.500 CB 1.260 11 residues pruned to eliminate duplicates Z: 17 7.384 1.895 0.344 0.362 0.812 0.438 CB 1.034 17 residues pruned to eliminate duplicates Z: 22 10.503 1.872 0.233 0.345 0.905 0.429 CB 1.298 22 residues pruned to eliminate duplicates Z: 7 9.488 1.787 0.459 0.632 1.000 0.833 CB 1.312 7 residues pruned to eliminate duplicates Z: 11 7.881 1.845 0.481 0.414 0.900 0.600 CB 1.109 11 residues pruned to eliminate duplicates Z: 11 5.837 1.722 0.383 0.324 0.800 0.300 N 1.177 11 residues pruned to eliminate duplicates Z: 13 7.349 1.908 0.183 0.367 0.917 0.250 N 1.182 13 residues pruned to eliminate duplicates Z: 14 8.373 1.826 0.409 0.307 0.846 0.154 N 1.322 14 residues pruned to eliminate duplicates Z: 17 12.589 1.992 0.275 0.380 0.938 0.500 N 1.502 17 residues pruned to eliminate duplicates Z: 21 11.380 1.904 0.315 0.313 0.900 0.500 N 1.389 21 residues pruned to eliminate duplicates Z: 17 9.724 1.977 0.335 0.319 0.812 0.438 N 1.385 17 residues pruned to eliminate duplicates Z: 17 16.308 2.019 0.428 0.398 1.000 0.500 CB 1.574 17 residues pruned to eliminate duplicates Z: 19 11.462 2.004 0.312 0.375 0.833 0.389 N 1.408 18 residues pruned to eliminate duplicates Z: 7 8.720 1.969 0.548 0.402 1.000 0.333 CB 1.295 7 residues pruned to eliminate duplicates Z: 20 15.119 1.936 0.603 0.361 0.895 0.474 N 1.451 20 residues pruned to eliminate duplicates Z: 21 10.583 1.956 0.407 0.297 0.800 0.400 N 1.349 21 residues pruned to eliminate duplicates Z: 18 13.405 1.987 0.343 0.400 0.941 0.471 N 1.439 18 residues pruned to eliminate duplicates Z: 11 7.734 2.022 0.516 0.313 0.800 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 17 10.020 1.963 0.206 0.334 0.875 0.562 CB 1.450 16 residues pruned to eliminate duplicates Z: 6 5.367 1.448 1.025 0.567 1.000 0.400 CB 0.767 Z: 14 11.023 1.705 0.514 0.775 1.000 0.615 CB 0.928 21 residues pruned to eliminate duplicates Z: 11 11.102 1.877 0.295 0.799 1.000 0.600 CB 1.111 11 residues pruned to eliminate duplicates Z: 9 7.874 1.843 0.440 0.616 1.000 0.375 CB 0.939 9 residues pruned to eliminate duplicates Z: 11 7.492 1.747 0.386 0.650 0.800 0.500 CB 1.063 11 residues pruned to eliminate duplicates Z: 18 10.879 1.979 0.869 0.451 0.765 0.412 CB 0.981 12 residues pruned to eliminate duplicates Z: 11 8.119 1.835 0.421 0.628 1.000 0.500 CB 0.873 11 residues pruned to eliminate duplicates Z: 20 10.871 1.949 0.727 0.410 0.842 0.316 CB 0.968 21 residues pruned to eliminate duplicates Z: 19 8.604 1.987 0.421 0.419 0.778 0.222 CB 1.004 19 residues pruned to eliminate duplicates Z: 10 2.938 1.715 0.608 0.136 0.444 0.222 CB 1.256 10 residues pruned to eliminate duplicates Z: 18 8.664 1.721 1.047 0.328 0.647 0.294 N 1.114 11 residues pruned to eliminate duplicates Z: 18 25.327 1.925 0.594 0.827 1.000 0.824 CB 1.509 27 residues pruned to eliminate duplicates Z: 20 22.162 1.975 0.542 0.764 1.000 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 15 19.045 1.964 0.564 0.626 0.929 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 15 21.652 1.990 0.716 0.768 0.857 0.500 CB 1.559 15 residues pruned to eliminate duplicates Z: 16 20.495 2.022 0.613 0.711 0.867 0.600 CB 1.546 17 residues pruned to eliminate duplicates Z: 15 17.406 1.958 0.383 0.709 0.929 0.571 CB 1.530 15 residues pruned to eliminate duplicates Z: 12 22.907 2.141 0.707 0.766 0.909 0.636 CB 1.642 12 residues pruned to eliminate duplicates Z: 18 20.971 1.940 0.762 0.623 0.882 0.588 CB 1.502 17 residues pruned to eliminate duplicates Z: 11 20.073 2.091 0.582 0.833 0.900 0.400 N 1.600 11 residues pruned to eliminate duplicates Z: 13 20.367 2.056 0.678 0.691 0.917 0.583 CB 1.560 13 residues pruned to eliminate duplicates Z: 19 22.337 1.958 0.545 0.765 0.944 0.500 CB 1.457 19 residues pruned to eliminate duplicates Z: 13 20.469 2.034 0.740 0.765 0.833 0.417 CB 1.583 13 residues pruned to eliminate duplicates Z: 11 15.017 1.797 0.711 0.790 0.900 0.300 N 1.330 11 residues pruned to eliminate duplicates Z: 16 17.777 1.946 0.546 0.699 0.933 0.600 CB 1.363 16 residues pruned to eliminate duplicates Z: 15 21.322 1.921 0.679 0.801 1.000 0.786 CB 1.358 13 residues pruned to eliminate duplicates 409 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 6 F: 9 G: 16 H: 13 I: 20 J: 25 K: 9 L: 8 M: 7 N: 10 O: 13 P: 17 Q: 20 R: 37 S: 69 T: 8 U: 20 V: 24 W: 11 X: 25 Y: 7 Z: 9 CC for partial structure against native data = 20.75 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.547, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.705, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.704, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3281 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 688 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 29.816 2.341 0.794 0.753 1.000 0.769 CB 1.572 B: 10 8.494 2.267 0.448 0.467 0.889 0.444 CB 1.003 10 residues pruned to eliminate duplicates C: 13 25.384 2.364 0.733 0.740 1.000 0.667 CB 1.442 13 residues pruned to eliminate duplicates D: 8 6.663 1.557 0.782 0.497 0.714 0.286 CA 1.274 E: 18 26.588 2.036 0.539 0.859 1.000 0.706 CB 1.514 F: 17 22.868 2.087 0.528 0.879 0.938 0.688 CB 1.388 17 residues pruned to eliminate duplicates G: 12 20.214 1.973 0.624 0.748 0.909 0.636 CB 1.676 H: 26 14.159 1.885 0.338 0.506 0.920 0.680 CB 1.213 8 residues pruned to eliminate duplicates I: 19 8.134 1.990 0.294 0.341 0.944 0.444 CB 0.937 11 residues pruned to eliminate duplicates J: 22 7.326 1.784 0.473 0.244 0.667 0.333 CB 1.226 22 residues pruned to eliminate duplicates K: 11 25.097 2.125 0.727 0.797 1.000 0.800 CB 1.667 L: 7 4.735 1.657 0.534 0.349 0.833 0.667 N 1.075 M: 10 4.583 2.089 0.076 0.375 0.667 0.222 CB 1.165 N: 13 22.045 1.901 0.780 0.775 1.000 0.750 CA 1.475 12 residues pruned to eliminate duplicates O: 12 19.592 1.981 0.586 0.783 0.909 0.727 CB 1.612 12 residues pruned to eliminate duplicates P: 6 9.188 1.878 0.528 0.699 0.800 0.800 N 1.493 Q: 6 6.842 1.885 0.439 0.465 0.800 0.800 CB 1.462 5 residues pruned to eliminate duplicates R: 16 16.394 1.841 0.455 0.887 1.000 0.867 CB 1.140 S: 7 6.410 2.055 0.216 0.783 1.000 0.500 CB 0.816 T: 13 18.259 1.942 0.560 0.800 1.000 0.417 CB 1.339 7 residues pruned to eliminate duplicates U: 12 24.225 2.034 0.824 0.772 1.000 0.727 N 1.548 12 residues pruned to eliminate duplicates V: 12 11.086 1.985 -0.110 0.850 0.909 0.818 CB 1.541 12 residues pruned to eliminate duplicates W: 18 19.997 1.881 0.659 0.768 0.882 0.294 CB 1.389 12 residues pruned to eliminate duplicates X: 6 7.910 1.986 0.173 0.779 0.800 0.800 N 1.484 6 residues pruned to eliminate duplicates Y: 7 4.128 1.904 0.325 0.256 0.667 0.500 CB 1.325 Z: 11 5.100 1.942 -0.046 0.335 0.900 0.400 CB 1.159 Z: 11 23.122 2.097 0.747 0.793 1.000 0.600 CB 1.543 11 residues pruned to eliminate duplicates Z: 6 9.249 1.954 0.630 0.836 0.800 0.800 CB 1.215 4 residues pruned to eliminate duplicates Z: 40 21.019 2.145 0.460 0.510 0.872 0.436 CB 1.221 18 residues pruned to eliminate duplicates Z: 12 23.095 1.995 0.718 0.802 1.000 0.545 CB 1.560 12 residues pruned to eliminate duplicates Z: 8 11.601 1.778 0.919 0.832 1.000 0.571 CB 0.964 Z: 17 17.784 2.147 0.378 0.855 0.938 0.562 CB 1.183 17 residues pruned to eliminate duplicates Z: 21 20.815 1.877 0.542 0.775 0.900 0.500 CB 1.401 19 residues pruned to eliminate duplicates Z: 15 26.702 2.262 0.634 0.890 1.000 0.714 CB 1.389 15 residues pruned to eliminate duplicates Z: 14 24.030 2.090 0.590 0.815 1.000 0.769 CB 1.525 11 residues pruned to eliminate duplicates Z: 15 19.660 1.857 0.517 0.788 1.000 0.571 CB 1.448 15 residues pruned to eliminate duplicates Z: 19 19.180 1.917 0.660 0.718 0.833 0.333 CB 1.399 19 residues pruned to eliminate duplicates Z: 13 14.999 2.068 0.430 0.449 1.000 0.583 N 1.543 11 residues pruned to eliminate duplicates Z: 17 20.914 2.217 0.355 0.809 0.875 0.812 CB 1.520 17 residues pruned to eliminate duplicates Z: 13 4.326 1.729 0.323 0.179 0.750 0.333 CB 1.072 Z: 14 26.837 2.235 0.680 0.904 1.000 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 8 3.636 1.640 0.102 0.723 0.857 0.714 CB 0.725 Z: 27 22.003 2.186 0.466 0.675 0.885 0.577 CB 1.296 25 residues pruned to eliminate duplicates Z: 10 10.754 1.730 0.456 0.814 0.889 0.778 CB 1.218 Z: 18 12.796 1.962 0.453 0.343 0.882 0.529 N 1.464 12 residues pruned to eliminate duplicates Z: 11 28.677 2.041 0.881 0.887 1.000 0.900 CB 1.703 12 residues pruned to eliminate duplicates Z: 10 6.754 2.036 0.277 0.454 0.778 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 6 2.039 1.772 -0.233 0.459 0.800 0.600 CB 0.874 Z: 6 6.172 1.634 0.279 0.858 1.000 0.600 CB 0.972 Z: 6 3.687 1.733 0.425 0.851 1.000 0.800 CB 0.494 Z: 16 22.723 2.119 0.367 0.879 1.000 0.800 CB 1.468 16 residues pruned to eliminate duplicates Z: 9 7.366 1.799 0.216 0.830 0.875 0.750 CB 1.023 Z: 9 5.113 1.698 0.359 0.824 1.000 0.625 CB 0.591 Z: 14 21.234 1.936 0.580 0.873 1.000 0.615 CB 1.402 14 residues pruned to eliminate duplicates Z: 6 5.527 1.812 0.275 0.636 0.800 0.800 CB 1.177 Z: 13 6.706 1.720 0.417 0.551 0.917 0.750 CB 0.825 13 residues pruned to eliminate duplicates Z: 11 26.010 2.111 0.623 0.861 1.000 1.000 CB 1.764 11 residues pruned to eliminate duplicates Z: 11 7.761 1.710 0.277 0.669 1.000 0.600 CB 0.962 Z: 11 7.038 1.767 0.424 0.775 0.800 0.600 CB 0.867 Z: 12 9.024 1.682 0.774 0.761 0.909 0.636 CB 0.796 9 residues pruned to eliminate duplicates Z: 10 4.487 1.694 -0.011 0.855 1.000 0.667 CB 0.659 8 residues pruned to eliminate duplicates Z: 14 20.768 1.908 0.602 0.827 1.000 0.692 CB 1.421 13 residues pruned to eliminate duplicates Z: 10 3.707 1.661 0.199 0.412 0.889 0.556 CB 0.765 Z: 12 10.560 2.121 0.315 0.494 0.818 0.455 CB 1.403 12 residues pruned to eliminate duplicates Z: 7 3.507 1.723 1.032 0.527 0.500 0.333 N 0.796 7 residues pruned to eliminate duplicates Z: 13 26.355 2.188 0.684 0.762 1.000 0.750 CB 1.636 13 residues pruned to eliminate duplicates Z: 6 9.913 1.920 0.630 0.667 1.000 0.800 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 4.679 1.596 0.173 0.736 1.000 0.600 CB 0.904 Z: 16 23.588 2.143 0.431 0.818 1.000 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 12 12.488 1.914 0.589 0.845 1.000 0.455 CB 0.920 6 residues pruned to eliminate duplicates Z: 6 5.161 1.549 0.124 0.706 1.000 0.400 N 1.100 5 residues pruned to eliminate duplicates Z: 17 18.744 2.106 0.394 0.826 1.000 0.688 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 5.398 1.788 0.537 0.288 0.875 0.500 N 1.007 8 residues pruned to eliminate duplicates Z: 13 11.129 1.957 0.475 0.300 0.917 0.500 N 1.517 11 residues pruned to eliminate duplicates Z: 6 10.251 2.111 0.286 0.512 1.000 0.400 N 1.669 Z: 9 9.576 1.735 0.268 0.717 0.875 0.625 CB 1.445 Z: 18 13.497 1.664 0.520 0.838 0.941 0.765 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 5.077 1.399 0.533 0.581 0.857 0.143 CB 0.966 8 residues pruned to eliminate duplicates Z: 14 26.251 2.103 0.536 0.840 1.000 0.769 CB 1.681 14 residues pruned to eliminate duplicates Z: 6 3.493 1.698 0.041 0.525 0.800 0.600 CB 1.078 Z: 6 5.550 1.984 0.234 0.682 1.000 0.400 CB 0.858 Z: 8 5.843 1.575 0.233 0.622 0.857 0.571 CB 1.183 Z: 7 5.920 1.465 0.688 0.630 0.833 0.667 CB 1.038 Z: 18 11.948 1.712 0.582 0.848 1.000 0.647 CB 0.794 12 residues pruned to eliminate duplicates Z: 19 26.401 1.915 0.483 0.890 1.000 0.778 O 1.576 20 residues pruned to eliminate duplicates Z: 6 6.806 1.497 0.573 0.794 1.000 1.000 CA 0.999 5 residues pruned to eliminate duplicates Z: 12 4.328 1.696 0.504 0.244 0.545 0.182 CB 1.261 Z: 6 4.216 1.434 0.380 0.803 0.800 0.400 N 0.914 6 residues pruned to eliminate duplicates 6 1.296 1.530 -0.251 0.290 0.800 0.400 CB 0.800 ? Z: 14 29.455 2.172 0.634 0.766 1.000 0.769 CB 1.819 13 residues pruned to eliminate duplicates Z: 12 6.799 1.816 0.496 0.877 1.000 1.000 CB 0.548 11 residues pruned to eliminate duplicates Z: 9 5.651 1.914 0.222 0.515 0.750 0.750 CB 1.123 Z: 8 3.927 1.666 0.037 0.429 0.857 0.571 CB 1.079 Z: 6 3.693 1.716 -0.080 0.775 0.600 0.600 N 1.367 6 residues pruned to eliminate duplicates Z: 10 16.442 1.914 0.978 0.810 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 8 7.898 1.676 0.686 0.800 0.857 0.714 CB 0.948 Z: 8 7.363 1.717 0.042 0.778 1.000 0.857 N 1.217 8 residues pruned to eliminate duplicates Z: 13 13.302 1.963 0.575 0.365 0.917 0.417 N 1.566 13 residues pruned to eliminate duplicates Z: 6 4.000 1.935 0.360 0.817 0.800 0.600 CB 0.645 6 residues pruned to eliminate duplicates Z: 13 20.810 2.016 0.555 0.702 1.000 0.417 CB 1.595 13 residues pruned to eliminate duplicates Z: 18 23.669 1.998 0.535 0.818 1.000 0.647 CB 1.420 19 residues pruned to eliminate duplicates Z: 8 5.086 1.818 0.744 0.831 0.714 0.714 CB 0.638 6 residues pruned to eliminate duplicates Z: 10 12.167 1.915 0.414 0.592 1.000 0.889 N 1.371 10 residues pruned to eliminate duplicates Z: 10 9.231 1.733 0.198 0.861 1.000 0.667 CB 1.089 11 residues pruned to eliminate duplicates Z: 26 13.682 1.927 0.295 0.505 0.960 0.680 CB 1.136 26 residues pruned to eliminate duplicates Z: 10 5.345 1.688 0.289 0.321 0.778 0.333 N 1.283 10 residues pruned to eliminate duplicates Z: 8 4.444 1.550 0.165 0.475 0.857 0.429 CB 1.112 Z: 11 9.646 1.879 0.312 0.874 1.000 0.800 CB 0.901 11 residues pruned to eliminate duplicates Z: 16 18.580 2.109 0.042 0.855 1.000 0.600 CB 1.612 16 residues pruned to eliminate duplicates Z: 18 14.561 1.672 0.270 0.871 1.000 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 17 13.449 1.552 0.671 0.878 0.875 0.688 CB 1.075 16 residues pruned to eliminate duplicates Z: 13 8.582 1.691 0.323 0.598 0.833 0.500 N 1.211 Z: 11 7.718 1.526 0.607 0.678 0.900 0.600 N 0.939 Z: 19 26.616 1.929 0.587 0.896 1.000 0.944 CB 1.467 19 residues pruned to eliminate duplicates Z: 19 11.901 1.573 0.458 0.853 0.889 0.722 CB 1.017 19 residues pruned to eliminate duplicates Z: 19 21.685 2.051 0.518 0.833 0.944 0.667 CB 1.304 19 residues pruned to eliminate duplicates Z: 8 7.751 1.830 0.101 0.887 0.857 0.857 CB 1.223 8 residues pruned to eliminate duplicates Z: 12 20.427 2.068 0.584 0.796 0.909 0.636 CB 1.596 12 residues pruned to eliminate duplicates 7 1.895 1.286 0.696 0.378 0.500 0.333 CB 0.808 ? Z: 6 2.380 1.530 0.070 0.738 1.000 0.600 CB 0.525 6 residues pruned to eliminate duplicates Z: 13 15.145 1.908 0.264 0.829 0.917 0.750 CB 1.487 13 residues pruned to eliminate duplicates Z: 46 23.823 2.116 0.407 0.553 0.867 0.578 CB 1.308 33 residues pruned to eliminate duplicates Z: 9 5.789 1.776 0.741 0.794 0.875 0.750 CB 0.584 9 residues pruned to eliminate duplicates Z: 28 21.433 2.186 0.546 0.621 0.926 0.444 CB 1.175 28 residues pruned to eliminate duplicates Z: 8 3.807 1.730 0.051 0.440 0.857 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 11 6.945 2.002 0.071 0.388 0.900 0.600 CB 1.282 11 residues pruned to eliminate duplicates Z: 8 9.174 1.729 0.368 0.796 1.000 0.714 CB 1.131 Z: 11 14.684 1.937 0.556 0.803 1.000 0.800 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 5.938 1.542 0.393 0.331 0.900 0.500 N 1.169 11 residues pruned to eliminate duplicates Z: 6 3.033 1.444 0.509 0.632 0.600 0.600 N 0.916 Z: 6 5.185 1.878 0.455 0.620 0.600 0.400 CB 1.263 Z: 6 6.218 1.869 0.391 0.528 1.000 0.400 N 1.041 6 residues pruned to eliminate duplicates Z: 7 5.076 1.476 0.418 0.662 0.833 0.500 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 2.155 1.528 0.253 0.193 0.600 0.200 N 1.210 Z: 7 6.495 1.746 0.314 0.802 0.833 0.833 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 4.899 1.562 -0.065 0.869 1.000 1.000 CB 1.096 Z: 7 3.594 1.454 0.719 0.381 0.667 0.500 CB 1.000 Z: 9 8.216 1.618 0.388 0.615 1.000 0.500 O 1.160 8 residues pruned to eliminate duplicates Z: 15 11.292 1.908 0.395 0.385 0.929 0.571 CB 1.380 15 residues pruned to eliminate duplicates Z: 7 6.833 1.803 0.543 0.733 1.000 0.667 CB 0.813 2 residues pruned to eliminate duplicates Z: 7 4.147 2.059 -0.047 0.859 1.000 1.000 CB 0.635 Z: 12 3.399 1.389 0.598 0.212 0.636 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 13 21.172 2.075 0.505 0.808 1.000 0.667 N 1.496 13 residues pruned to eliminate duplicates Z: 10 13.339 1.745 0.639 0.843 0.889 0.667 CB 1.302 8 residues pruned to eliminate duplicates Z: 14 16.750 1.762 0.650 0.816 0.923 0.846 N 1.316 14 residues pruned to eliminate duplicates Z: 7 3.817 1.467 0.315 0.390 0.833 0.500 N 1.089 Z: 6 2.585 1.316 0.349 0.525 0.800 0.400 N 0.794 Z: 6 2.647 1.707 -0.211 0.794 1.000 0.800 CB 0.679 Z: 8 2.028 1.374 0.185 0.297 0.571 0.286 CB 1.034 Z: 13 19.171 1.963 0.384 0.854 1.000 0.667 CB 1.505 13 residues pruned to eliminate duplicates Z: 28 17.784 1.957 0.574 0.553 0.889 0.741 CB 1.187 29 residues pruned to eliminate duplicates Z: 6 7.983 1.717 1.044 0.704 0.800 0.800 CB 1.056 Z: 9 5.166 1.538 0.820 0.332 0.750 0.375 N 1.046 Z: 10 9.237 1.962 0.662 0.864 0.889 0.778 CB 0.779 10 residues pruned to eliminate duplicates Z: 16 17.203 1.790 0.689 0.820 0.933 0.800 CB 1.192 16 residues pruned to eliminate duplicates Z: 26 26.138 2.176 0.431 0.699 0.960 0.680 CB 1.459 26 residues pruned to eliminate duplicates Z: 8 2.869 1.808 0.075 0.551 0.714 0.571 CB 0.743 Z: 11 4.341 1.985 0.021 0.480 0.700 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 6 4.904 1.801 -0.009 0.634 1.000 1.000 CB 1.083 Z: 8 7.062 1.599 0.843 0.807 1.000 0.857 N 0.693 8 residues pruned to eliminate duplicates Z: 6 3.375 1.653 0.648 0.725 0.800 0.600 CB 0.566 6 residues pruned to eliminate duplicates Z: 14 8.921 1.768 0.341 0.536 0.923 0.538 CB 1.091 13 residues pruned to eliminate duplicates Z: 7 5.602 1.665 0.354 0.595 0.833 0.333 N 1.112 Z: 7 3.322 1.771 0.228 0.740 0.833 0.833 CB 0.603 6 residues pruned to eliminate duplicates Z: 12 14.535 1.863 0.518 0.836 1.000 0.727 CB 1.160 12 residues pruned to eliminate duplicates Z: 14 13.641 1.918 0.328 0.840 1.000 0.692 CB 1.108 14 residues pruned to eliminate duplicates Z: 19 9.005 1.998 0.229 0.415 0.833 0.722 CB 1.134 19 residues pruned to eliminate duplicates Z: 24 13.757 1.997 0.404 0.509 0.826 0.652 CB 1.227 24 residues pruned to eliminate duplicates Z: 8 4.682 1.420 0.262 0.300 1.000 0.286 O 1.235 Z: 15 12.609 1.655 0.269 0.819 1.000 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 6 5.811 1.712 -0.041 0.722 1.000 0.600 CB 1.295 Z: 11 6.830 2.062 0.394 0.268 1.000 0.500 CB 0.979 11 residues pruned to eliminate duplicates Z: 8 9.477 1.837 0.203 0.822 1.000 0.714 CB 1.226 7 residues pruned to eliminate duplicates Z: 19 6.879 1.799 0.524 0.295 0.833 0.556 CB 0.893 8 residues pruned to eliminate duplicates Z: 18 10.304 2.033 0.296 0.472 0.882 0.529 CB 1.106 18 residues pruned to eliminate duplicates Z: 18 15.452 2.002 0.255 0.558 1.000 0.765 CB 1.409 18 residues pruned to eliminate duplicates Z: 11 6.365 1.595 0.466 0.441 0.800 0.400 N 1.143 11 residues pruned to eliminate duplicates Z: 9 6.426 1.870 0.429 0.662 0.875 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 6 5.347 2.092 0.004 0.422 0.800 0.800 CB 1.543 Z: 6 3.578 1.572 0.301 0.480 0.800 0.800 CA 0.998 6 residues pruned to eliminate duplicates Z: 9 4.827 1.524 0.844 0.716 0.625 0.500 CB 0.799 Z: 12 8.779 1.627 0.474 0.699 0.909 0.636 CB 1.013 12 residues pruned to eliminate duplicates Z: 9 16.825 2.028 0.741 0.826 0.875 0.375 CB 1.453 9 residues pruned to eliminate duplicates Z: 8 5.794 1.538 0.670 0.730 0.857 0.571 CB 0.809 6 residues pruned to eliminate duplicates Z: 8 3.844 1.472 0.691 0.473 0.714 0.714 N 0.839 Z: 8 8.063 1.897 0.950 0.759 0.857 0.286 CB 0.764 8 residues pruned to eliminate duplicates Z: 18 5.844 1.690 0.341 0.417 0.824 0.412 CB 0.828 16 residues pruned to eliminate duplicates Z: 8 5.254 1.549 0.466 0.438 0.714 0.571 CB 1.306 Z: 6 4.611 1.431 0.502 0.727 1.000 0.400 CB 0.782 5 residues pruned to eliminate duplicates Z: 17 11.866 1.801 0.382 0.422 0.938 0.375 N 1.379 17 residues pruned to eliminate duplicates Z: 8 5.063 1.473 0.423 0.322 0.857 0.429 CB 1.296 16 residues pruned to eliminate duplicates Z: 6 4.128 1.858 0.279 0.439 1.000 0.400 N 0.827 Z: 9 3.216 1.439 0.446 0.459 0.750 0.375 CB 0.760 Z: 12 17.241 1.927 0.667 0.505 1.000 0.455 N 1.610 12 residues pruned to eliminate duplicates Z: 6 2.165 1.903 0.318 0.763 0.600 0.400 CB 0.509 Z: 8 8.546 1.848 0.429 0.751 1.000 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 8.103 1.705 0.746 0.612 0.800 0.600 CB 1.367 7 residues pruned to eliminate duplicates Z: 10 6.371 1.601 0.573 0.841 0.667 0.444 CB 0.943 10 residues pruned to eliminate duplicates Z: 9 5.874 1.680 0.227 0.682 0.875 0.750 CB 0.974 9 residues pruned to eliminate duplicates Z: 8 6.427 1.577 0.353 0.855 1.000 0.857 CB 0.840 8 residues pruned to eliminate duplicates Z: 9 14.672 1.896 0.590 0.707 1.000 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 11 7.023 1.649 0.618 0.430 0.700 0.300 CB 1.278 11 residues pruned to eliminate duplicates Z: 6 3.175 1.732 -0.043 0.443 0.800 0.600 CB 1.136 Z: 15 18.338 2.098 0.281 0.756 1.000 0.786 CB 1.452 15 residues pruned to eliminate duplicates Z: 6 2.327 1.348 0.212 0.475 0.800 0.600 CB 0.816 Z: 6 2.628 1.516 0.135 0.481 1.000 0.600 CB 0.697 Z: 11 5.076 1.679 0.435 0.661 0.800 0.600 CB 0.717 11 residues pruned to eliminate duplicates Z: 7 4.723 1.655 0.714 0.349 0.667 0.333 CB 1.201 Z: 14 16.331 1.941 0.609 0.472 1.000 0.385 N 1.492 29 residues pruned to eliminate duplicates Z: 8 4.038 1.579 0.326 0.417 0.714 0.571 CB 1.112 Z: 7 11.136 1.730 0.594 0.799 1.000 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 10 20.241 2.019 0.676 0.852 1.000 1.000 CB 1.474 10 residues pruned to eliminate duplicates 8 1.602 1.293 -0.144 0.353 0.857 0.429 N 0.749 ? Z: 8 3.534 1.373 0.414 0.349 0.714 0.429 O 1.135 Z: 7 4.020 1.838 -0.159 0.447 0.833 0.500 N 1.345 7 residues pruned to eliminate duplicates Z: 9 9.634 1.831 0.226 0.824 1.000 0.500 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 2.311 1.197 0.021 0.484 1.000 0.600 N 0.860 Z: 15 11.781 1.539 0.884 0.828 0.929 0.571 CB 0.881 16 residues pruned to eliminate duplicates Z: 6 6.230 1.987 0.665 0.327 0.800 0.600 N 1.274 8 residues pruned to eliminate duplicates Z: 7 3.471 1.542 0.944 0.358 0.667 0.667 CB 0.827 Z: 7 5.046 1.764 0.564 0.309 0.833 0.667 N 1.108 Z: 18 8.198 1.794 0.413 0.281 0.824 0.412 CB 1.219 13 residues pruned to eliminate duplicates Z: 7 2.718 1.932 -0.514 0.571 1.000 0.667 CB 1.103 4 residues pruned to eliminate duplicates Z: 12 11.712 1.778 0.910 0.851 1.000 0.727 CB 0.770 15 residues pruned to eliminate duplicates Z: 6 2.006 1.478 0.469 0.451 0.400 0.000 CB 1.086 Z: 13 3.273 1.478 0.340 0.164 0.833 0.250 CB 0.862 Z: 12 3.845 1.593 0.830 0.332 0.545 0.364 CB 0.877 Z: 40 23.107 2.081 0.651 0.527 0.821 0.513 CB 1.278 42 residues pruned to eliminate duplicates Z: 8 7.458 1.745 0.171 0.705 0.857 0.857 CB 1.336 7 residues pruned to eliminate duplicates Z: 10 4.915 1.673 0.537 0.595 1.000 0.444 CB 0.582 Z: 7 2.438 1.340 0.129 0.568 1.000 0.500 N 0.615 6 residues pruned to eliminate duplicates Z: 7 4.493 1.402 0.660 0.851 1.000 1.000 CB 0.583 Z: 9 4.244 1.885 0.571 0.736 0.875 0.500 CB 0.468 9 residues pruned to eliminate duplicates Z: 9 4.268 1.620 0.348 0.342 0.750 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 8 4.323 1.502 0.500 0.480 0.714 0.286 CB 1.037 8 residues pruned to eliminate duplicates 6 1.410 1.674 -0.335 0.468 0.800 0.400 CB 0.732 ? Z: 7 3.025 1.697 0.197 0.494 0.833 0.500 CB 0.733 7 residues pruned to eliminate duplicates Z: 10 6.665 1.605 0.280 0.599 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 6.231 1.489 0.495 0.552 1.000 0.400 CB 1.190 Z: 7 4.397 1.588 0.292 0.857 1.000 0.833 CB 0.645 Z: 8 2.237 1.113 0.502 0.556 0.714 0.429 N 0.670 7 1.565 1.292 0.155 0.083 0.833 0.500 N 0.881 ? Z: 10 7.679 1.931 0.136 0.421 1.000 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 8 3.117 1.532 0.163 0.424 0.714 0.429 N 1.002 6 1.543 1.478 0.457 0.165 0.600 0.200 CB 0.803 ? Z: 8 2.460 1.364 0.007 0.394 0.857 0.286 N 0.883 Z: 8 4.523 1.821 0.502 0.722 0.857 0.714 CB 0.596 8 residues pruned to eliminate duplicates Z: 9 4.443 1.456 0.216 0.699 0.875 0.875 CA 0.846 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.213 1.644 0.603 0.447 0.833 0.333 N 1.415 Z: 6 7.030 1.599 0.469 0.579 1.000 0.400 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 11.372 1.567 0.805 0.699 1.000 0.333 N 1.369 7 residues pruned to eliminate duplicates Z: 10 7.666 1.667 0.591 0.516 0.889 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 7 6.850 1.625 0.484 0.575 0.833 0.500 CA 1.295 7 residues pruned to eliminate duplicates Z: 7 5.786 1.723 0.312 0.401 0.833 0.333 N 1.392 7 residues pruned to eliminate duplicates Z: 10 4.895 1.587 0.542 0.253 0.778 0.222 CB 1.139 6 residues pruned to eliminate duplicates Z: 9 6.714 1.750 0.490 0.380 0.750 0.375 CB 1.378 11 residues pruned to eliminate duplicates Z: 6 2.882 1.493 0.385 0.260 0.800 0.200 O 1.025 6 residues pruned to eliminate duplicates Z: 13 7.867 1.758 0.366 0.449 0.917 0.250 N 1.087 13 residues pruned to eliminate duplicates Z: 10 11.896 1.805 0.594 0.777 1.000 0.667 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 10.719 1.821 0.560 0.779 1.000 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 13 7.341 1.877 0.269 0.547 0.833 0.583 CB 1.019 13 residues pruned to eliminate duplicates Z: 8 8.562 1.752 0.475 0.820 0.857 0.714 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 12.063 1.851 0.240 0.808 1.000 0.714 CB 1.519 9 residues pruned to eliminate duplicates Z: 9 10.634 1.826 0.281 0.829 1.000 0.750 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 8.040 1.869 0.171 0.755 1.000 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 10 4.705 1.749 0.249 0.411 0.889 0.556 CB 0.886 5 residues pruned to eliminate duplicates Z: 12 7.898 1.942 0.172 0.599 1.000 0.727 CB 0.952 12 residues pruned to eliminate duplicates Z: 13 4.255 1.695 0.346 0.247 0.750 0.333 CB 0.961 13 residues pruned to eliminate duplicates Z: 14 9.934 1.769 0.441 0.523 1.000 0.385 CB 1.057 15 residues pruned to eliminate duplicates Z: 12 13.471 1.720 0.653 0.822 0.909 0.636 CB 1.188 7 residues pruned to eliminate duplicates Z: 11 8.976 1.850 0.576 0.688 0.800 0.600 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 8.399 1.809 0.609 0.862 1.000 0.875 CB 0.749 9 residues pruned to eliminate duplicates Z: 14 10.776 1.688 0.853 0.640 0.846 0.462 CB 0.990 14 residues pruned to eliminate duplicates Z: 15 13.806 1.711 0.903 0.609 0.857 0.500 CB 1.192 14 residues pruned to eliminate duplicates Z: 13 10.864 1.750 0.864 0.649 0.750 0.333 CB 1.116 13 residues pruned to eliminate duplicates Z: 10 13.378 1.736 0.894 0.673 1.000 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 12 7.185 1.601 0.563 0.532 0.727 0.364 CB 1.153 12 residues pruned to eliminate duplicates Z: 13 12.120 1.733 0.445 0.592 1.000 0.583 CB 1.279 10 residues pruned to eliminate duplicates Z: 12 14.358 1.764 0.568 0.806 1.000 0.545 CB 1.198 14 residues pruned to eliminate duplicates Z: 14 14.545 1.790 0.618 0.844 0.846 0.615 CB 1.224 15 residues pruned to eliminate duplicates Z: 11 12.569 1.803 0.573 0.789 0.900 0.400 CB 1.207 11 residues pruned to eliminate duplicates Z: 20 17.100 1.736 0.596 0.659 1.000 0.579 CB 1.222 17 residues pruned to eliminate duplicates Z: 13 10.905 1.722 0.550 0.680 0.833 0.333 CB 1.200 13 residues pruned to eliminate duplicates Z: 15 8.954 1.557 0.597 0.418 1.000 0.500 CB 1.048 14 residues pruned to eliminate duplicates Z: 20 12.364 1.663 0.632 0.637 0.895 0.368 CB 1.028 20 residues pruned to eliminate duplicates Z: 6 3.787 1.529 0.473 0.284 1.000 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 2.565 1.600 0.118 0.634 1.000 0.600 N 0.565 6 residues pruned to eliminate duplicates Z: 12 9.051 1.548 0.334 0.661 1.000 0.727 N 1.138 12 residues pruned to eliminate duplicates Z: 9 10.565 1.634 0.395 0.875 1.000 1.000 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 4.416 1.411 -0.022 0.692 0.857 0.286 O 1.184 8 residues pruned to eliminate duplicates Z: 8 6.514 1.537 0.351 0.659 1.000 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 13 9.814 1.643 0.379 0.858 0.833 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 16 13.064 1.740 0.402 0.768 1.000 0.867 CB 1.091 16 residues pruned to eliminate duplicates Z: 11 10.615 1.653 0.450 0.788 1.000 0.900 CB 1.088 11 residues pruned to eliminate duplicates Z: 18 12.958 1.707 0.493 0.707 0.941 0.647 CB 1.085 18 residues pruned to eliminate duplicates Z: 10 10.748 1.759 0.586 0.671 1.000 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 12 10.770 1.682 0.635 0.704 0.909 0.545 CB 1.079 12 residues pruned to eliminate duplicates Z: 10 12.146 1.743 0.549 0.676 1.000 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 18 8.771 1.685 0.515 0.715 0.941 0.588 CB 0.729 18 residues pruned to eliminate duplicates Z: 13 9.325 1.659 0.734 0.560 0.917 0.583 CB 0.964 13 residues pruned to eliminate duplicates Z: 11 6.356 1.588 0.430 0.697 0.800 0.600 CB 0.924 11 residues pruned to eliminate duplicates Z: 21 11.214 1.567 0.485 0.695 0.850 0.350 CB 1.061 21 residues pruned to eliminate duplicates Z: 18 13.875 1.546 0.793 0.680 0.882 0.529 CB 1.166 18 residues pruned to eliminate duplicates Z: 23 13.771 1.615 0.562 0.801 0.909 0.682 CB 0.984 23 residues pruned to eliminate duplicates Z: 18 12.165 1.653 0.695 0.596 0.824 0.294 CB 1.166 18 residues pruned to eliminate duplicates Z: 16 9.202 1.614 0.575 0.511 0.867 0.400 CB 1.067 16 residues pruned to eliminate duplicates Z: 17 8.297 1.551 0.328 0.585 0.750 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 9 7.514 1.539 0.533 0.651 0.875 0.375 CB 1.117 Z: 7 4.328 1.609 0.203 0.381 0.833 0.667 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 7.432 1.465 0.384 0.595 1.000 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 7 6.926 1.615 0.458 0.489 1.000 0.500 O 1.213 7 residues pruned to eliminate duplicates Z: 10 9.474 1.480 0.497 0.657 1.000 0.444 O 1.233 9 residues pruned to eliminate duplicates Z: 7 8.913 1.635 0.907 0.643 0.833 0.333 CB 1.225 7 residues pruned to eliminate duplicates Z: 7 4.940 1.514 0.425 0.766 0.833 0.333 CB 0.886 7 residues pruned to eliminate duplicates Z: 6 3.322 1.622 0.680 0.524 0.600 0.200 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 8.976 1.703 0.572 0.723 0.833 0.333 CB 1.343 6 residues pruned to eliminate duplicates Z: 7 3.914 1.393 0.775 0.540 0.667 0.333 N 0.932 6 residues pruned to eliminate duplicates Z: 7 6.575 1.527 0.506 0.700 1.000 0.333 N 0.972 7 residues pruned to eliminate duplicates Z: 9 9.955 1.571 0.535 0.837 1.000 0.875 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 11.548 1.970 0.407 0.882 1.000 1.000 CB 1.231 7 residues pruned to eliminate duplicates Z: 9 6.938 1.851 0.675 0.571 1.000 0.500 CB 0.739 9 residues pruned to eliminate duplicates Z: 9 5.974 1.713 0.744 0.497 0.875 0.625 CB 0.811 9 residues pruned to eliminate duplicates Z: 9 3.944 1.720 0.809 0.510 0.750 0.500 CB 0.591 9 residues pruned to eliminate duplicates Z: 9 7.459 1.680 0.578 0.580 0.875 0.250 CB 1.053 7 residues pruned to eliminate duplicates Z: 6 5.582 1.777 0.523 0.801 1.000 0.800 CB 0.709 6 residues pruned to eliminate duplicates Z: 7 3.157 1.748 0.355 0.529 0.667 0.333 CB 0.793 7 residues pruned to eliminate duplicates Z: 6 5.792 1.674 0.624 0.640 0.800 0.000 CB 1.045 6 residues pruned to eliminate duplicates Z: 10 6.907 1.666 0.556 0.555 0.778 0.667 CB 1.082 10 residues pruned to eliminate duplicates Z: 10 6.418 1.578 0.733 0.787 0.667 0.667 CB 0.912 9 residues pruned to eliminate duplicates Z: 9 7.307 1.547 0.700 0.766 0.875 0.500 CB 0.887 9 residues pruned to eliminate duplicates Z: 8 8.649 1.740 0.568 0.801 0.857 0.714 CB 1.075 9 residues pruned to eliminate duplicates Z: 11 11.499 1.656 0.249 0.803 1.000 0.600 O 1.350 10 residues pruned to eliminate duplicates Z: 7 5.256 1.471 0.300 0.615 1.000 0.667 O 1.006 7 residues pruned to eliminate duplicates Z: 7 10.178 1.723 0.490 0.676 1.000 0.500 N 1.375 7 residues pruned to eliminate duplicates Z: 9 6.901 1.633 0.300 0.578 0.875 0.375 O 1.218 9 residues pruned to eliminate duplicates Z: 9 8.471 1.760 0.276 0.691 0.875 0.750 N 1.280 9 residues pruned to eliminate duplicates Z: 10 8.190 1.765 0.426 0.540 0.778 0.444 N 1.340 10 residues pruned to eliminate duplicates Z: 9 11.799 1.712 0.325 0.799 1.000 0.750 N 1.416 9 residues pruned to eliminate duplicates Z: 9 4.248 1.454 0.352 0.392 0.875 0.625 N 0.980 9 residues pruned to eliminate duplicates Z: 10 9.721 1.761 0.414 0.653 0.889 0.333 CB 1.270 9 residues pruned to eliminate duplicates Z: 11 8.912 1.688 0.228 0.754 0.900 0.700 N 1.205 11 residues pruned to eliminate duplicates Z: 10 6.310 1.690 0.644 0.634 0.556 0.333 N 1.202 10 residues pruned to eliminate duplicates Z: 10 5.779 1.891 0.358 0.551 0.889 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 7 6.524 1.995 0.282 0.546 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 6.890 1.969 0.722 0.471 0.714 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 7.243 2.071 0.427 0.543 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 12 14.022 1.982 0.668 0.642 0.818 0.727 CB 1.369 14 residues pruned to eliminate duplicates Z: 17 16.008 1.752 0.505 0.846 0.938 0.625 CB 1.203 15 residues pruned to eliminate duplicates Z: 15 17.939 1.834 0.638 0.845 0.929 0.714 CB 1.277 17 residues pruned to eliminate duplicates Z: 17 15.172 1.777 0.385 0.882 1.000 0.812 CB 1.115 17 residues pruned to eliminate duplicates Z: 6 7.549 1.815 1.112 0.466 0.600 0.400 CB 1.520 6 residues pruned to eliminate duplicates Z: 11 5.415 1.755 0.346 0.376 0.800 0.600 N 1.035 11 residues pruned to eliminate duplicates Z: 14 8.081 1.667 0.219 0.641 0.846 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 10.959 1.823 0.780 0.680 0.714 0.429 CB 1.514 8 residues pruned to eliminate duplicates Z: 9 7.323 1.659 0.536 0.589 0.750 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 2.636 1.685 0.216 0.126 0.800 0.200 CA 1.149 6 residues pruned to eliminate duplicates Z: 19 4.400 1.662 0.292 0.241 0.611 0.278 CB 1.067 19 residues pruned to eliminate duplicates Z: 17 7.264 1.817 0.453 0.321 0.812 0.250 CB 1.031 17 residues pruned to eliminate duplicates Z: 15 3.428 1.865 -0.015 0.214 0.786 0.357 CB 0.889 23 residues pruned to eliminate duplicates Z: 13 29.446 2.230 0.800 0.684 1.000 0.750 CB 1.788 13 residues pruned to eliminate duplicates Z: 17 11.746 2.007 0.484 0.361 0.812 0.438 N 1.409 16 residues pruned to eliminate duplicates Z: 11 22.437 2.180 0.629 0.806 1.000 0.700 CB 1.530 11 residues pruned to eliminate duplicates Z: 25 18.463 2.020 0.569 0.477 0.875 0.417 CB 1.392 22 residues pruned to eliminate duplicates Z: 11 23.960 2.151 0.711 0.792 1.000 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 17 22.324 2.159 0.801 0.689 0.812 0.688 CB 1.486 17 residues pruned to eliminate duplicates Z: 15 30.889 2.329 0.794 0.742 1.000 0.571 CB 1.591 15 residues pruned to eliminate duplicates Z: 17 27.507 2.209 0.742 0.686 0.938 0.812 CB 1.607 18 residues pruned to eliminate duplicates Z: 10 22.090 2.270 0.793 0.850 0.889 0.889 CB 1.508 10 residues pruned to eliminate duplicates Z: 11 23.723 2.086 0.891 0.842 0.900 0.700 CB 1.575 10 residues pruned to eliminate duplicates Z: 6 8.142 1.641 0.781 0.469 1.000 0.800 N 1.286 13 residues pruned to eliminate duplicates Z: 8 6.225 1.870 0.059 0.669 0.714 0.571 N 1.422 8 residues pruned to eliminate duplicates Z: 13 10.924 1.938 0.437 0.475 0.833 0.417 CB 1.393 14 residues pruned to eliminate duplicates Z: 7 8.110 1.948 0.083 0.616 1.000 0.333 N 1.407 7 residues pruned to eliminate duplicates Z: 7 6.203 2.024 0.086 0.354 0.833 0.333 CA 1.619 7 residues pruned to eliminate duplicates Z: 12 10.972 1.998 0.225 0.554 0.818 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 23 15.881 1.811 0.499 0.587 0.818 0.455 CB 1.402 23 residues pruned to eliminate duplicates Z: 31 24.880 1.994 0.442 0.632 0.967 0.733 CB 1.444 31 residues pruned to eliminate duplicates Z: 12 15.258 1.909 0.369 0.888 1.000 0.727 N 1.269 12 residues pruned to eliminate duplicates Z: 12 20.093 2.046 0.443 0.822 1.000 0.727 CB 1.552 12 residues pruned to eliminate duplicates Z: 18 18.547 1.998 0.385 0.723 0.882 0.647 CB 1.506 18 residues pruned to eliminate duplicates Z: 9 10.692 1.797 0.562 0.588 0.875 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 27 16.306 1.926 0.520 0.507 0.846 0.654 CB 1.282 27 residues pruned to eliminate duplicates Z: 13 17.527 1.987 0.345 0.841 1.000 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 19 15.226 1.987 0.266 0.613 0.889 0.667 CB 1.442 19 residues pruned to eliminate duplicates Z: 16 12.680 1.991 0.424 0.407 0.867 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 15 10.206 1.994 0.305 0.440 0.714 0.714 CB 1.560 15 residues pruned to eliminate duplicates Z: 20 15.080 1.895 0.569 0.494 0.895 0.684 CB 1.308 20 residues pruned to eliminate duplicates Z: 25 17.747 2.001 0.498 0.542 0.917 0.708 CB 1.266 25 residues pruned to eliminate duplicates Z: 18 17.920 2.051 0.405 0.571 0.941 0.824 CB 1.496 18 residues pruned to eliminate duplicates Z: 28 16.945 1.903 0.539 0.455 0.852 0.741 CB 1.369 28 residues pruned to eliminate duplicates Z: 17 19.370 2.100 0.519 0.553 1.000 0.812 CB 1.441 17 residues pruned to eliminate duplicates Z: 38 23.311 1.985 0.446 0.592 0.892 0.757 CB 1.370 44 residues pruned to eliminate duplicates Z: 7 11.453 1.860 0.812 0.533 1.000 0.667 CA 1.344 7 residues pruned to eliminate duplicates Z: 18 17.448 2.025 0.384 0.543 1.000 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 18 16.305 2.064 0.463 0.547 0.882 0.647 CB 1.418 18 residues pruned to eliminate duplicates Z: 18 16.881 2.041 0.450 0.537 0.941 0.706 CB 1.417 18 residues pruned to eliminate duplicates Z: 21 13.584 1.921 0.591 0.463 0.800 0.600 CB 1.290 21 residues pruned to eliminate duplicates Z: 30 16.887 1.859 0.553 0.509 0.897 0.621 CB 1.201 28 residues pruned to eliminate duplicates Z: 7 2.580 1.753 -0.012 0.393 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 18 8.583 2.005 0.112 0.391 1.000 0.588 CB 1.047 18 residues pruned to eliminate duplicates Z: 8 7.286 2.188 0.186 0.443 0.857 0.571 CB 1.312 8 residues pruned to eliminate duplicates Z: 20 8.945 2.026 0.203 0.322 0.947 0.368 CB 1.081 20 residues pruned to eliminate duplicates Z: 14 12.480 2.125 0.238 0.451 1.000 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 13 12.163 2.135 0.259 0.502 0.917 0.417 CB 1.422 13 residues pruned to eliminate duplicates Z: 18 11.570 2.126 0.223 0.504 0.824 0.529 CB 1.305 18 residues pruned to eliminate duplicates Z: 18 12.349 2.094 0.136 0.454 1.000 0.471 CB 1.321 18 residues pruned to eliminate duplicates Z: 14 12.316 2.145 0.316 0.504 0.846 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 13 6.964 2.051 0.172 0.390 0.833 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 18 14.329 2.091 0.360 0.567 0.882 0.588 CB 1.299 18 residues pruned to eliminate duplicates Z: 28 10.174 1.872 0.276 0.357 0.852 0.407 CB 1.123 28 residues pruned to eliminate duplicates Z: 13 5.635 1.969 0.141 0.357 0.750 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 24 11.333 2.014 0.235 0.409 0.826 0.391 CB 1.265 24 residues pruned to eliminate duplicates Z: 22 13.965 2.057 0.239 0.462 0.905 0.381 CB 1.374 22 residues pruned to eliminate duplicates Z: 9 9.685 2.093 0.277 0.503 1.000 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 12 7.411 2.069 0.282 0.389 0.727 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 24 7.464 2.001 0.171 0.398 0.652 0.391 CB 1.134 24 residues pruned to eliminate duplicates Z: 30 18.693 2.133 0.477 0.602 0.759 0.448 CB 1.317 30 residues pruned to eliminate duplicates Z: 31 16.556 2.084 0.341 0.461 0.800 0.400 CB 1.407 31 residues pruned to eliminate duplicates Z: 26 18.410 2.100 0.383 0.570 0.840 0.680 CB 1.410 26 residues pruned to eliminate duplicates Z: 13 10.190 1.955 0.330 0.483 0.833 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 26 23.012 2.189 0.308 0.715 0.920 0.600 CB 1.439 26 residues pruned to eliminate duplicates Z: 40 21.489 2.077 0.371 0.579 0.872 0.641 CB 1.284 40 residues pruned to eliminate duplicates Z: 28 24.053 2.184 0.475 0.617 0.926 0.630 CB 1.390 28 residues pruned to eliminate duplicates Z: 29 18.923 2.187 0.344 0.640 0.821 0.536 CB 1.300 29 residues pruned to eliminate duplicates Z: 29 22.000 2.155 0.376 0.627 0.929 0.571 CB 1.340 29 residues pruned to eliminate duplicates Z: 28 25.992 2.142 0.441 0.693 0.963 0.630 CB 1.411 28 residues pruned to eliminate duplicates Z: 27 26.162 2.191 0.420 0.665 0.962 0.577 CB 1.472 27 residues pruned to eliminate duplicates Z: 35 22.324 2.192 0.490 0.562 0.824 0.588 CB 1.339 35 residues pruned to eliminate duplicates Z: 49 24.259 2.119 0.341 0.568 0.875 0.667 CB 1.318 49 residues pruned to eliminate duplicates Z: 44 22.620 2.084 0.394 0.514 0.884 0.535 CB 1.325 44 residues pruned to eliminate duplicates Z: 30 20.962 2.208 0.403 0.609 0.828 0.586 CB 1.369 30 residues pruned to eliminate duplicates Z: 27 19.050 2.151 0.443 0.650 0.769 0.500 CB 1.361 27 residues pruned to eliminate duplicates Z: 30 21.498 2.188 0.433 0.589 0.862 0.483 CB 1.357 30 residues pruned to eliminate duplicates Z: 29 23.439 2.196 0.589 0.630 0.857 0.464 CB 1.311 29 residues pruned to eliminate duplicates Z: 34 20.637 2.113 0.537 0.556 0.818 0.515 CB 1.280 34 residues pruned to eliminate duplicates Z: 11 7.480 2.176 0.491 0.463 0.600 0.400 CB 1.262 11 residues pruned to eliminate duplicates Z: 26 23.760 2.200 0.522 0.694 0.880 0.640 CB 1.351 26 residues pruned to eliminate duplicates Z: 28 23.630 2.141 0.603 0.650 0.852 0.444 CB 1.352 28 residues pruned to eliminate duplicates Z: 31 24.046 2.143 0.582 0.597 0.867 0.433 CB 1.361 31 residues pruned to eliminate duplicates Z: 27 21.667 2.146 0.495 0.670 0.846 0.500 CB 1.338 27 residues pruned to eliminate duplicates Z: 22 7.510 2.002 0.346 0.295 0.810 0.429 CB 0.944 22 residues pruned to eliminate duplicates Z: 26 18.751 2.191 0.413 0.673 0.880 0.560 CB 1.174 26 residues pruned to eliminate duplicates Z: 30 24.600 2.186 0.497 0.614 0.897 0.448 CB 1.397 30 residues pruned to eliminate duplicates Z: 20 11.254 2.221 0.353 0.354 0.842 0.368 CB 1.194 20 residues pruned to eliminate duplicates Z: 48 32.595 2.227 0.635 0.575 0.872 0.489 CB 1.393 53 residues pruned to eliminate duplicates Z: 7 8.490 2.002 0.810 0.319 0.833 0.333 O 1.401 7 residues pruned to eliminate duplicates Z: 14 5.482 2.082 0.525 0.124 0.538 0.231 CB 1.426 14 residues pruned to eliminate duplicates Z: 15 9.700 2.123 0.422 0.250 0.714 0.500 CB 1.603 15 residues pruned to eliminate duplicates Z: 11 7.611 2.214 0.535 0.280 0.800 0.300 CB 1.135 11 residues pruned to eliminate duplicates Z: 20 10.048 2.107 0.389 0.269 0.895 0.579 CB 1.145 20 residues pruned to eliminate duplicates Z: 21 25.602 2.336 0.603 0.535 0.900 0.700 CB 1.641 21 residues pruned to eliminate duplicates Z: 14 20.362 2.172 0.381 0.743 0.923 0.846 CB 1.641 14 residues pruned to eliminate duplicates Z: 22 20.174 2.235 0.604 0.477 0.857 0.571 CB 1.466 22 residues pruned to eliminate duplicates Z: 47 35.614 2.266 0.648 0.585 0.913 0.565 CB 1.419 48 residues pruned to eliminate duplicates Z: 12 18.956 2.106 0.640 0.706 0.909 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 22 21.654 2.319 0.591 0.457 0.857 0.524 CB 1.561 22 residues pruned to eliminate duplicates Z: 33 21.063 2.186 0.521 0.466 0.812 0.500 CB 1.426 33 residues pruned to eliminate duplicates Z: 15 26.288 2.268 0.808 0.675 0.857 0.643 CB 1.701 14 residues pruned to eliminate duplicates Z: 13 27.731 2.186 0.764 0.790 1.000 0.833 CB 1.608 13 residues pruned to eliminate duplicates Z: 22 26.688 2.294 0.758 0.498 0.905 0.667 CB 1.599 22 residues pruned to eliminate duplicates Z: 22 21.205 2.302 0.690 0.502 0.810 0.571 CB 1.466 22 residues pruned to eliminate duplicates Z: 52 27.937 2.182 0.573 0.557 0.804 0.510 CB 1.342 52 residues pruned to eliminate duplicates Z: 22 18.412 2.269 0.540 0.517 0.762 0.524 CB 1.483 22 residues pruned to eliminate duplicates Z: 22 24.792 2.299 0.720 0.506 0.905 0.476 CB 1.503 22 residues pruned to eliminate duplicates Z: 10 7.341 1.820 0.411 0.381 1.000 0.556 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 3.207 1.910 0.434 0.408 0.800 0.400 CB 0.721 6 residues pruned to eliminate duplicates Z: 9 6.308 1.931 0.313 0.430 0.875 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 8 7.319 2.014 0.281 0.431 0.857 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 7.927 2.003 0.388 0.493 1.000 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 16 10.301 1.664 0.281 0.574 0.933 0.733 CB 1.245 20 residues pruned to eliminate duplicates Z: 9 11.361 1.803 0.570 0.839 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 7 8.506 1.949 0.291 0.659 0.833 0.500 CB 1.429 8 residues pruned to eliminate duplicates Z: 11 11.563 1.660 0.587 0.686 1.000 0.500 N 1.170 11 residues pruned to eliminate duplicates Z: 7 10.829 1.808 0.545 0.805 0.833 0.333 CB 1.455 7 residues pruned to eliminate duplicates Z: 9 11.352 1.756 0.644 0.589 1.000 0.375 CB 1.277 9 residues pruned to eliminate duplicates Z: 11 7.311 1.731 0.436 0.619 0.800 0.200 CB 1.039 11 residues pruned to eliminate duplicates Z: 9 6.965 1.674 0.375 0.650 0.875 0.125 CB 1.063 9 residues pruned to eliminate duplicates Z: 16 10.760 1.718 0.295 0.711 0.867 0.533 CB 1.190 16 residues pruned to eliminate duplicates Z: 13 8.924 1.751 0.424 0.736 0.750 0.250 CB 1.115 13 residues pruned to eliminate duplicates Z: 18 11.141 1.698 0.509 0.608 0.882 0.588 CB 1.078 18 residues pruned to eliminate duplicates Z: 6 4.564 1.619 0.224 0.696 1.000 0.800 CB 0.861 6 residues pruned to eliminate duplicates Z: 7 6.218 1.550 0.343 0.601 1.000 0.667 N 1.107 7 residues pruned to eliminate duplicates Z: 10 3.674 1.621 0.187 0.565 0.889 0.556 CB 0.672 9 residues pruned to eliminate duplicates Z: 6 2.909 1.574 0.158 0.299 0.800 0.400 O 1.116 Z: 8 6.503 1.688 0.364 0.433 1.000 0.429 N 1.144 8 residues pruned to eliminate duplicates Z: 9 7.195 1.840 0.263 0.497 1.000 0.250 N 1.098 9 residues pruned to eliminate duplicates Z: 12 12.621 1.938 0.522 0.402 0.909 0.364 N 1.572 12 residues pruned to eliminate duplicates Z: 11 12.824 2.020 0.452 0.365 1.000 0.300 N 1.598 11 residues pruned to eliminate duplicates Z: 13 9.984 1.953 0.476 0.373 0.833 0.333 N 1.374 13 residues pruned to eliminate duplicates Z: 12 12.432 2.015 0.602 0.418 0.909 0.545 CB 1.391 13 residues pruned to eliminate duplicates Z: 7 7.005 1.896 0.318 0.459 0.833 0.667 CA 1.431 7 residues pruned to eliminate duplicates Z: 18 14.126 2.028 0.401 0.377 0.941 0.471 N 1.460 18 residues pruned to eliminate duplicates Z: 17 13.575 2.043 0.306 0.408 0.938 0.750 N 1.495 17 residues pruned to eliminate duplicates Z: 16 17.754 2.071 0.531 0.443 1.000 0.533 CB 1.534 16 residues pruned to eliminate duplicates Z: 17 14.805 1.986 0.336 0.442 1.000 0.625 N 1.481 17 residues pruned to eliminate duplicates Z: 19 16.873 2.035 0.500 0.463 0.889 0.611 CB 1.523 18 residues pruned to eliminate duplicates Z: 10 10.121 2.014 0.334 0.871 0.778 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 13 10.207 1.963 0.639 0.573 0.833 0.333 CB 1.025 13 residues pruned to eliminate duplicates Z: 9 11.205 2.011 0.257 0.705 1.000 0.375 N 1.301 10 residues pruned to eliminate duplicates Z: 8 10.844 2.085 0.345 0.878 1.000 0.714 CB 1.060 7 residues pruned to eliminate duplicates Z: 8 8.267 2.011 0.927 0.865 0.714 0.714 CB 0.827 8 residues pruned to eliminate duplicates Z: 12 7.168 1.639 0.654 0.747 0.818 0.455 CB 0.781 12 residues pruned to eliminate duplicates Z: 18 10.687 1.959 0.547 0.463 0.824 0.412 CB 1.079 24 residues pruned to eliminate duplicates Z: 12 9.091 1.902 0.461 0.589 0.909 0.455 CB 0.997 12 residues pruned to eliminate duplicates Z: 14 11.452 1.919 0.785 0.477 0.846 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 8 7.316 1.934 0.937 0.348 0.857 0.571 CB 1.015 7 residues pruned to eliminate duplicates Z: 19 21.578 1.873 0.701 0.719 0.889 0.611 CB 1.473 19 residues pruned to eliminate duplicates Z: 10 5.307 1.553 0.575 0.407 0.667 0.222 O 1.197 10 residues pruned to eliminate duplicates Z: 13 4.830 1.760 0.270 0.133 0.750 0.167 CB 1.314 13 residues pruned to eliminate duplicates Z: 11 18.623 1.877 0.926 0.667 0.900 0.400 N 1.550 10 residues pruned to eliminate duplicates Z: 20 31.509 1.943 0.779 0.859 1.000 0.789 CB 1.539 20 residues pruned to eliminate duplicates Z: 15 21.425 1.835 0.630 0.832 1.000 0.714 CB 1.437 14 residues pruned to eliminate duplicates Z: 19 23.014 1.917 0.748 0.786 0.833 0.667 CB 1.511 19 residues pruned to eliminate duplicates Z: 15 23.256 1.923 0.695 0.685 1.000 0.643 CB 1.610 18 residues pruned to eliminate duplicates Z: 17 22.663 1.918 0.817 0.743 0.875 0.562 N 1.495 17 residues pruned to eliminate duplicates Z: 11 13.839 2.056 0.446 0.597 0.900 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 14 24.212 1.997 0.674 0.767 1.000 0.692 N 1.585 14 residues pruned to eliminate duplicates Z: 14 15.595 2.008 0.415 0.694 0.846 0.615 N 1.506 14 residues pruned to eliminate duplicates Z: 12 18.926 2.002 0.655 0.756 0.818 0.455 N 1.676 12 residues pruned to eliminate duplicates Z: 12 15.427 1.979 0.851 0.586 0.818 0.455 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 18.141 2.015 0.675 0.735 0.909 0.455 CB 1.443 12 residues pruned to eliminate duplicates Z: 14 14.538 1.904 0.740 0.564 0.769 0.308 N 1.488 14 residues pruned to eliminate duplicates Z: 17 20.423 1.942 0.486 0.663 1.000 0.500 CB 1.520 17 residues pruned to eliminate duplicates Z: 15 19.742 1.937 0.799 0.774 0.857 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 15 19.345 1.961 0.882 0.777 0.786 0.500 CB 1.396 15 residues pruned to eliminate duplicates Z: 14 12.337 1.789 0.601 0.678 0.846 0.615 N 1.198 14 residues pruned to eliminate duplicates Z: 8 9.794 2.017 0.521 0.670 0.857 0.571 CB 1.204 10 residues pruned to eliminate duplicates Z: 8 6.369 2.014 0.472 0.871 1.000 0.857 CB 0.592 7 residues pruned to eliminate duplicates Z: 11 5.555 1.905 0.543 0.863 1.000 0.600 CB 0.438 11 residues pruned to eliminate duplicates Z: 12 9.240 1.909 0.359 0.665 0.818 0.364 CB 1.127 16 residues pruned to eliminate duplicates Z: 11 5.710 1.893 0.634 0.856 1.000 0.800 CB 0.431 11 residues pruned to eliminate duplicates 396 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 18 D: 9 E: 14 F: 14 G: 21 H: 25 I: 10 J: 11 K: 9 L: 10 M: 12 N: 14 O: 26 P: 39 Q: 71 R: 10 S: 18 T: 20 U: 13 V: 18 CC for partial structure against native data = 21.26 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.565, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.707, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3299 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 681 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.447 2.096 0.724 0.465 0.867 0.467 N 1.491 B: 14 17.182 1.895 0.476 0.837 0.846 0.692 N 1.506 C: 8 7.510 1.482 0.643 0.621 1.000 0.571 N 1.040 D: 19 29.694 1.900 0.752 0.855 1.000 0.778 CB 1.552 E: 26 16.128 2.013 0.455 0.553 0.880 0.600 CB 1.189 8 residues pruned to eliminate duplicates F: 15 7.382 1.814 0.212 0.233 0.929 0.500 CB 1.319 7 residues pruned to eliminate duplicates G: 14 25.234 2.084 0.693 0.797 1.000 0.846 CB 1.530 H: 18 25.529 1.906 0.610 0.903 1.000 0.706 CB 1.437 I: 14 25.143 2.077 0.488 0.852 1.000 0.846 CA 1.668 14 residues pruned to eliminate duplicates J: 11 26.177 2.129 0.867 0.826 1.000 0.700 CB 1.570 10 residues pruned to eliminate duplicates K: 14 20.801 1.994 0.569 0.872 0.923 0.769 CB 1.456 14 residues pruned to eliminate duplicates L: 6 9.611 1.801 0.816 0.537 1.000 0.400 CA 1.268 6 residues pruned to eliminate duplicates M: 17 20.349 1.961 0.343 0.880 1.000 0.688 CB 1.399 17 residues pruned to eliminate duplicates N: 11 27.146 2.145 0.813 0.816 1.000 0.900 CA 1.678 11 residues pruned to eliminate duplicates O: 13 19.341 1.948 0.554 0.851 0.917 0.917 CA 1.489 8 residues pruned to eliminate duplicates P: 11 23.915 2.175 0.587 0.810 1.000 0.900 CA 1.672 11 residues pruned to eliminate duplicates Q: 9 6.542 1.768 0.070 0.725 0.875 0.625 CB 1.141 6 residues pruned to eliminate duplicates R: 11 13.411 2.158 0.563 0.698 0.800 0.600 CB 1.312 11 residues pruned to eliminate duplicates S: 8 4.531 1.878 0.283 0.399 0.857 0.571 CB 0.923 T: 13 6.815 2.038 0.429 0.202 0.833 0.167 CB 1.154 U: 14 28.065 2.129 0.778 0.743 1.000 0.615 CB 1.655 14 residues pruned to eliminate duplicates V: 10 21.917 2.025 0.898 0.853 0.889 0.889 CB 1.580 10 residues pruned to eliminate duplicates W: 10 25.546 1.991 0.906 0.912 1.000 0.889 CA 1.590 10 residues pruned to eliminate duplicates X: 10 19.202 1.963 0.669 0.881 1.000 0.778 CA 1.415 10 residues pruned to eliminate duplicates Y: 10 6.295 1.950 0.030 0.395 1.000 0.333 CB 1.167 Z: 18 20.416 1.877 0.623 0.915 0.941 0.765 CB 1.220 14 residues pruned to eliminate duplicates Z: 6 6.253 2.203 0.410 0.684 1.000 1.000 CB 0.761 Z: 10 11.070 1.574 0.927 0.743 0.778 0.444 N 1.258 10 residues pruned to eliminate duplicates Z: 12 26.504 2.154 0.677 0.844 1.000 0.818 CB 1.646 12 residues pruned to eliminate duplicates Z: 14 11.856 2.104 0.227 0.594 0.769 0.462 CB 1.513 14 residues pruned to eliminate duplicates 6 0.733 1.777 0.086 0.804 0.800 0.600 CB 0.163 ? Z: 7 3.907 1.319 0.487 0.616 0.833 0.667 CB 0.875 Z: 6 3.923 1.854 0.418 0.801 0.800 0.800 CB 0.641 Z: 10 9.106 1.931 0.419 0.760 0.778 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 23.407 2.026 1.055 0.793 1.000 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 10.212 1.937 0.369 0.750 0.875 0.875 CB 1.245 Z: 11 11.174 2.036 0.366 0.354 1.000 0.600 N 1.488 10 residues pruned to eliminate duplicates Z: 11 9.586 1.937 0.011 0.609 0.900 0.500 CB 1.551 Z: 11 25.029 2.142 0.910 0.810 1.000 0.900 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 11.430 1.788 0.528 0.809 1.000 0.750 CB 1.130 Z: 6 5.296 1.642 0.749 0.407 0.800 0.400 CB 1.136 Z: 10 4.028 2.048 0.111 0.821 1.000 0.889 CB 0.447 8 residues pruned to eliminate duplicates Z: 15 26.031 2.031 0.846 0.785 1.000 0.929 CB 1.443 15 residues pruned to eliminate duplicates Z: 18 25.566 1.946 0.903 0.805 0.882 0.471 CB 1.453 19 residues pruned to eliminate duplicates Z: 30 11.974 1.815 0.433 0.383 0.793 0.517 CB 1.221 27 residues pruned to eliminate duplicates Z: 11 2.705 1.768 0.386 0.296 0.700 0.400 CB 0.626 Z: 7 14.994 1.840 0.635 0.881 1.000 0.833 O 1.474 Z: 6 5.935 1.697 0.374 0.559 1.000 0.400 N 1.076 Z: 25 16.596 2.109 0.326 0.600 0.792 0.542 CB 1.391 23 residues pruned to eliminate duplicates Z: 26 21.154 2.093 0.428 0.696 0.920 0.680 CB 1.287 20 residues pruned to eliminate duplicates Z: 16 17.518 1.813 0.583 0.749 0.867 0.733 N 1.457 19 residues pruned to eliminate duplicates Z: 17 17.050 1.948 0.283 0.894 0.938 0.875 CB 1.305 17 residues pruned to eliminate duplicates Z: 19 12.812 1.662 0.381 0.852 0.944 0.611 CB 1.030 Z: 18 19.456 1.913 0.525 0.884 0.941 0.882 CB 1.242 19 residues pruned to eliminate duplicates Z: 19 20.709 1.924 0.413 0.867 1.000 0.667 CB 1.313 18 residues pruned to eliminate duplicates Z: 10 13.642 1.785 0.524 0.842 1.000 0.889 CB 1.245 8 residues pruned to eliminate duplicates Z: 27 20.099 2.058 0.364 0.678 0.885 0.654 CB 1.348 27 residues pruned to eliminate duplicates Z: 10 17.583 1.981 0.812 0.794 0.889 0.889 CB 1.419 10 residues pruned to eliminate duplicates Z: 13 16.666 2.076 0.254 0.839 1.000 0.750 CB 1.380 13 residues pruned to eliminate duplicates Z: 14 27.700 2.150 0.972 0.718 0.923 0.615 CB 1.612 14 residues pruned to eliminate duplicates Z: 7 4.421 1.905 0.418 0.395 0.833 0.500 CB 0.896 7 1.794 1.704 0.487 0.240 0.667 0.500 CB 0.586 ? Z: 13 23.698 2.038 0.884 0.716 1.000 0.667 CA 1.465 13 residues pruned to eliminate duplicates Z: 16 14.179 2.091 0.351 0.355 0.933 0.533 CB 1.625 11 residues pruned to eliminate duplicates Z: 6 2.298 1.723 0.578 0.889 1.000 1.000 CB 0.272 Z: 6 3.300 1.734 0.341 0.549 0.800 0.400 CB 0.756 Z: 6 3.712 1.449 0.326 0.678 0.800 0.400 N 0.916 Z: 16 13.761 1.836 0.636 0.850 0.867 0.467 CB 1.010 9 residues pruned to eliminate duplicates Z: 14 18.712 1.976 0.453 0.852 0.923 0.615 CB 1.448 14 residues pruned to eliminate duplicates Z: 14 11.239 1.791 0.350 0.555 0.846 0.615 N 1.444 11 residues pruned to eliminate duplicates Z: 12 12.510 1.728 0.536 0.784 0.909 0.727 N 1.218 12 residues pruned to eliminate duplicates Z: 11 9.152 1.783 0.329 0.817 1.000 0.600 CB 0.928 11 residues pruned to eliminate duplicates Z: 10 8.216 1.764 0.386 0.775 1.000 0.778 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 9.083 1.727 0.492 0.725 1.000 0.667 N 1.174 7 residues pruned to eliminate duplicates Z: 12 7.839 1.965 0.119 0.434 0.818 0.545 N 1.407 10 residues pruned to eliminate duplicates Z: 7 2.585 1.869 0.567 0.202 0.500 0.333 CB 1.026 5 residues pruned to eliminate duplicates Z: 13 9.612 1.754 0.378 0.509 1.000 0.417 CB 1.138 13 residues pruned to eliminate duplicates Z: 12 7.313 2.046 0.129 0.455 0.909 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 9 11.866 1.711 1.316 0.744 0.875 0.625 CB 0.973 8 residues pruned to eliminate duplicates Z: 9 7.061 1.980 0.220 0.388 1.000 0.500 CB 1.163 Z: 11 8.325 1.514 0.535 0.642 0.800 0.600 CB 1.240 Z: 15 13.963 1.773 0.542 0.778 0.929 0.714 CB 1.150 15 residues pruned to eliminate duplicates Z: 7 5.509 1.572 0.286 0.702 0.833 0.667 N 1.110 Z: 13 18.457 1.916 0.462 0.803 1.000 0.750 CB 1.461 13 residues pruned to eliminate duplicates Z: 8 6.205 1.547 0.137 0.706 1.000 0.857 O 1.106 Z: 6 7.658 1.820 0.746 0.468 0.800 0.800 N 1.391 Z: 11 5.709 1.614 0.167 0.463 0.900 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 14 25.984 2.144 0.662 0.776 1.000 0.692 CB 1.585 14 residues pruned to eliminate duplicates Z: 14 12.113 1.925 0.215 0.789 0.846 0.769 CB 1.316 14 residues pruned to eliminate duplicates Z: 16 17.384 2.037 0.598 0.461 0.933 0.533 CB 1.538 18 residues pruned to eliminate duplicates Z: 7 2.635 1.891 -0.024 0.515 0.667 0.500 CB 0.862 Z: 11 9.158 1.522 0.349 0.766 1.000 0.500 N 1.113 Z: 11 7.533 1.584 0.499 0.656 0.900 0.700 CB 0.965 10 residues pruned to eliminate duplicates Z: 7 4.298 1.874 0.223 0.398 0.667 0.667 CB 1.279 Z: 8 5.264 1.571 0.185 0.673 0.857 0.571 O 1.064 8 residues pruned to eliminate duplicates Z: 8 7.285 1.688 0.359 0.576 1.000 0.714 O 1.116 8 residues pruned to eliminate duplicates Z: 12 26.298 2.008 0.643 0.856 1.000 0.727 CA 1.772 12 residues pruned to eliminate duplicates Z: 6 5.078 1.945 0.564 0.458 0.600 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 22 18.005 2.061 0.539 0.561 0.905 0.714 CB 1.290 26 residues pruned to eliminate duplicates Z: 15 8.483 1.924 0.256 0.314 0.857 0.571 CB 1.345 15 residues pruned to eliminate duplicates Z: 17 17.515 1.944 0.542 0.881 0.938 0.875 CB 1.128 17 residues pruned to eliminate duplicates Z: 7 9.069 1.756 0.216 0.834 1.000 0.667 N 1.300 7 residues pruned to eliminate duplicates Z: 6 3.030 1.434 0.604 0.289 0.800 0.600 O 0.933 Z: 21 12.211 1.961 0.338 0.344 0.900 0.450 CB 1.370 21 residues pruned to eliminate duplicates Z: 20 16.219 2.052 0.437 0.535 0.895 0.526 CB 1.362 20 residues pruned to eliminate duplicates Z: 12 17.866 1.882 0.499 0.867 1.000 0.818 CB 1.397 11 residues pruned to eliminate duplicates Z: 10 9.575 1.661 0.260 0.587 1.000 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 9 6.661 1.779 0.694 0.579 0.875 0.750 CB 0.827 Z: 16 9.037 1.726 0.445 0.525 0.800 0.467 CB 1.140 Z: 14 20.924 1.963 0.435 0.887 0.923 0.769 CB 1.609 15 residues pruned to eliminate duplicates Z: 41 25.711 1.954 0.526 0.594 0.900 0.650 CB 1.385 46 residues pruned to eliminate duplicates Z: 10 5.894 1.564 0.341 0.576 0.778 0.444 N 1.120 7 1.977 1.848 0.092 0.584 0.833 0.833 CB 0.443 ? Z: 6 2.241 1.327 0.016 0.492 0.800 0.600 O 0.937 Z: 10 12.249 1.826 0.514 0.716 1.000 0.667 CB 1.214 Z: 15 7.464 1.730 0.408 0.464 0.786 0.429 CB 1.082 15 residues pruned to eliminate duplicates Z: 7 3.936 1.687 0.340 0.487 0.833 0.500 CB 0.864 Z: 12 3.506 1.718 -0.083 0.339 0.727 0.545 CB 1.099 Z: 31 16.888 1.935 0.410 0.484 0.867 0.567 CB 1.324 31 residues pruned to eliminate duplicates Z: 8 10.182 1.660 0.665 0.811 0.857 0.857 N 1.239 8 residues pruned to eliminate duplicates Z: 7 2.955 1.599 0.362 0.248 0.667 0.500 N 1.110 7 residues pruned to eliminate duplicates Z: 6 4.517 1.434 -0.030 0.706 1.000 0.600 CB 1.204 5 residues pruned to eliminate duplicates Z: 10 4.864 1.452 0.680 0.793 0.889 0.667 CB 0.578 Z: 21 15.414 1.574 0.534 0.890 1.000 0.900 CB 1.027 17 residues pruned to eliminate duplicates Z: 12 20.895 1.912 0.896 0.852 1.000 0.818 CB 1.285 12 residues pruned to eliminate duplicates Z: 8 4.460 1.424 0.614 0.317 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 6.021 1.913 0.584 0.384 0.857 0.571 CB 0.991 5 residues pruned to eliminate duplicates Z: 12 14.645 1.954 0.583 0.913 0.909 0.818 CB 1.111 18 residues pruned to eliminate duplicates Z: 7 3.549 1.676 0.821 0.230 0.500 0.333 CB 1.301 Z: 9 5.011 1.808 0.478 0.295 0.625 0.375 N 1.334 5 residues pruned to eliminate duplicates 8 1.691 1.375 -0.032 0.215 0.714 0.143 CB 0.940 ? Z: 7 8.177 1.882 0.168 0.826 1.000 0.833 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 7.810 1.509 0.469 0.533 1.000 0.429 CB 1.289 Z: 27 19.071 2.090 0.312 0.633 0.885 0.500 CB 1.361 27 residues pruned to eliminate duplicates Z: 15 16.737 1.969 0.079 0.904 0.929 0.857 CB 1.614 15 residues pruned to eliminate duplicates Z: 32 17.200 1.928 0.607 0.511 0.774 0.548 CB 1.275 32 residues pruned to eliminate duplicates Z: 6 9.051 1.943 0.335 0.640 1.000 0.800 CB 1.370 3 residues pruned to eliminate duplicates Z: 18 19.516 1.832 0.784 0.798 0.824 0.353 N 1.355 18 residues pruned to eliminate duplicates Z: 24 13.171 2.045 0.135 0.503 0.870 0.739 CB 1.357 24 residues pruned to eliminate duplicates Z: 9 6.551 1.641 0.326 0.491 0.875 0.625 CA 1.228 Z: 6 5.384 1.780 0.008 0.711 1.000 0.800 CB 1.108 Z: 7 3.352 1.298 0.527 0.470 0.833 0.500 CB 0.854 Z: 9 9.626 1.613 0.364 0.815 1.000 0.750 O 1.177 10 residues pruned to eliminate duplicates Z: 19 17.243 1.854 0.655 0.887 0.944 0.667 CB 1.011 19 residues pruned to eliminate duplicates Z: 7 5.282 1.621 0.343 0.570 0.833 0.500 CB 1.111 Z: 7 2.240 1.401 0.475 0.373 0.667 0.333 O 0.760 Z: 7 9.927 1.886 0.475 0.867 1.000 1.000 CB 1.066 Z: 10 7.410 1.621 0.410 0.606 0.889 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 19 24.339 1.828 0.642 0.863 1.000 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 6 4.451 1.306 0.265 0.801 1.000 1.000 O 0.926 Z: 19 15.513 1.621 0.719 0.859 0.944 0.722 CB 1.022 19 residues pruned to eliminate duplicates 6 1.371 1.453 0.357 0.100 0.600 0.400 CB 0.864 ? 6 1.327 1.113 0.759 0.563 0.600 0.400 CB 0.475 ? Z: 7 4.908 1.409 1.071 0.358 1.000 0.667 CB 0.800 Z: 18 23.625 1.982 0.352 0.869 1.000 0.824 CB 1.562 18 residues pruned to eliminate duplicates Z: 6 8.331 1.544 0.779 0.779 1.000 0.800 N 1.060 Z: 17 13.962 1.738 0.631 0.840 1.000 0.688 CB 0.919 10 residues pruned to eliminate duplicates Z: 6 5.975 1.603 0.274 0.834 0.800 0.800 O 1.226 6 residues pruned to eliminate duplicates Z: 7 7.441 2.184 0.068 0.520 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 14.209 1.896 0.317 0.875 1.000 0.889 CA 1.379 10 residues pruned to eliminate duplicates Z: 9 7.984 1.794 0.120 0.793 1.000 0.625 CB 1.086 8 residues pruned to eliminate duplicates Z: 10 11.131 1.903 0.542 0.571 1.000 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 7 2.109 1.522 0.273 0.292 0.667 0.333 N 0.842 Z: 6 2.663 1.302 0.555 0.463 0.800 0.600 N 0.764 Z: 11 8.284 1.873 0.118 0.536 1.000 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 11 4.107 1.804 0.110 0.311 0.900 0.400 CB 0.889 Z: 9 8.386 1.547 0.296 0.816 1.000 0.750 N 1.123 9 residues pruned to eliminate duplicates Z: 25 12.228 1.853 0.551 0.428 0.833 0.458 CB 1.123 25 residues pruned to eliminate duplicates Z: 37 20.483 1.987 0.426 0.531 0.861 0.472 CB 1.357 28 residues pruned to eliminate duplicates Z: 8 5.468 1.478 0.317 0.661 0.714 0.429 O 1.281 8 residues pruned to eliminate duplicates Z: 7 4.974 1.414 0.264 0.563 1.000 0.333 CB 1.069 6 residues pruned to eliminate duplicates Z: 6 2.807 1.398 0.444 0.324 0.600 0.400 O 1.258 Z: 10 6.466 1.524 0.183 0.676 0.889 0.556 N 1.143 10 residues pruned to eliminate duplicates Z: 9 3.790 1.549 0.614 0.216 0.625 0.500 CB 1.198 Z: 6 4.020 1.316 0.517 0.753 0.800 0.600 N 0.898 6 residues pruned to eliminate duplicates Z: 7 4.330 1.631 0.239 0.474 0.667 0.500 O 1.347 Z: 9 4.865 1.619 0.275 0.527 0.750 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 15 10.604 1.780 0.345 0.580 1.000 0.429 CB 1.096 16 residues pruned to eliminate duplicates Z: 6 3.198 1.942 0.083 0.446 0.800 0.600 CB 0.899 Z: 6 2.936 1.261 0.560 0.840 0.800 0.800 CB 0.622 5 residues pruned to eliminate duplicates Z: 10 10.231 1.985 0.661 0.311 1.000 0.444 CB 1.275 10 residues pruned to eliminate duplicates Z: 10 3.441 1.469 0.467 0.259 0.667 0.222 CB 1.052 Z: 7 2.660 1.628 -0.134 0.362 0.833 0.333 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 10.316 1.851 0.975 0.646 1.000 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 13 8.119 1.990 0.259 0.825 1.000 0.833 CB 0.706 8 residues pruned to eliminate duplicates Z: 7 2.766 1.286 0.609 0.294 0.667 0.333 O 1.032 Z: 17 4.522 1.530 0.502 0.275 0.750 0.500 CB 0.847 7 1.734 1.214 0.631 0.369 0.667 0.333 C 0.617 ? Z: 7 5.636 1.633 0.471 0.411 0.833 0.500 N 1.261 6 residues pruned to eliminate duplicates Z: 7 3.819 2.162 0.715 0.193 0.667 0.333 CB 0.911 7 residues pruned to eliminate duplicates Z: 13 12.832 1.605 0.547 0.809 1.000 0.667 CB 1.140 13 residues pruned to eliminate duplicates Z: 9 2.713 1.525 0.345 0.287 0.625 0.500 CB 0.951 6 residues pruned to eliminate duplicates Z: 12 14.768 1.890 0.309 0.825 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 6 3.315 1.609 0.204 0.457 0.600 0.400 CA 1.333 Z: 8 4.236 1.562 0.013 0.656 0.857 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 4.972 1.380 0.588 0.459 1.000 0.600 N 1.057 Z: 13 18.143 1.924 0.531 0.814 0.917 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 7 2.089 1.854 0.227 0.275 0.667 0.500 CB 0.726 7 residues pruned to eliminate duplicates Z: 7 9.246 1.890 0.655 0.563 0.833 0.500 CB 1.362 7 residues pruned to eliminate duplicates Z: 17 6.619 1.928 0.471 0.188 0.688 0.375 CB 1.235 15 residues pruned to eliminate duplicates 6 1.610 1.413 0.100 0.379 0.600 0.400 N 0.879 ? Z: 6 4.258 1.539 0.391 0.453 0.800 0.800 O 1.167 Z: 8 3.654 1.483 0.163 0.291 0.857 0.714 N 1.181 7 residues pruned to eliminate duplicates Z: 15 26.464 1.995 0.623 0.883 1.000 0.786 CB 1.579 15 residues pruned to eliminate duplicates Z: 7 4.267 1.687 0.547 0.521 0.667 0.667 N 0.980 Z: 23 8.155 1.542 0.386 0.521 0.773 0.409 CB 1.031 23 residues pruned to eliminate duplicates Z: 19 9.268 1.506 0.427 0.829 0.944 0.500 CB 0.810 19 residues pruned to eliminate duplicates Z: 13 10.516 1.756 0.573 0.730 0.917 0.500 CB 0.975 13 residues pruned to eliminate duplicates Z: 8 4.745 1.507 0.320 0.309 0.857 0.714 N 1.300 Z: 20 13.509 1.994 0.243 0.508 1.000 0.579 CB 1.241 14 residues pruned to eliminate duplicates Z: 11 6.069 1.512 0.322 0.698 0.900 0.600 CB 0.890 Z: 8 8.597 1.830 0.353 0.594 0.857 0.571 CB 1.399 9 residues pruned to eliminate duplicates Z: 13 5.626 1.739 0.566 0.355 0.583 0.417 CB 1.197 13 residues pruned to eliminate duplicates Z: 13 18.117 1.943 0.620 0.731 0.917 0.667 CB 1.472 13 residues pruned to eliminate duplicates Z: 6 2.228 1.570 0.967 0.245 0.600 0.600 CB 0.722 Z: 7 2.303 1.383 0.069 0.246 0.667 0.500 CB 1.279 Z: 7 2.622 1.735 0.266 0.632 0.833 0.500 CB 0.517 Z: 11 3.526 1.812 0.228 0.180 0.700 0.300 CB 1.053 Z: 7 3.310 1.684 0.314 0.380 0.667 0.333 CB 1.040 Z: 21 11.985 1.865 0.382 0.436 0.800 0.400 CB 1.389 21 residues pruned to eliminate duplicates Z: 6 3.284 1.265 0.131 0.718 1.000 0.600 CB 0.843 Z: 19 20.006 2.017 0.427 0.754 1.000 0.611 CB 1.307 19 residues pruned to eliminate duplicates 6 1.239 1.217 0.432 0.293 0.600 0.400 CA 0.668 ? Z: 6 3.834 1.670 0.217 0.784 1.000 0.800 CB 0.657 Z: 6 5.664 1.779 0.279 0.635 0.800 0.600 CB 1.226 Z: 13 10.443 1.895 0.307 0.490 0.833 0.583 N 1.475 13 residues pruned to eliminate duplicates Z: 7 4.371 1.221 0.440 0.709 1.000 0.833 N 0.840 Z: 45 17.643 1.991 0.369 0.495 0.795 0.523 CB 1.232 59 residues pruned to eliminate duplicates Z: 14 9.027 1.813 0.368 0.483 0.923 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 6 2.307 1.302 0.489 0.446 0.800 0.400 CB 0.703 6 residues pruned to eliminate duplicates Z: 21 10.042 1.995 0.226 0.434 0.900 0.500 CB 1.092 21 residues pruned to eliminate duplicates Z: 21 8.883 1.739 0.727 0.269 0.800 0.500 CB 1.075 21 residues pruned to eliminate duplicates Z: 12 7.926 1.915 0.839 0.300 0.818 0.364 CB 1.037 12 residues pruned to eliminate duplicates Z: 15 7.772 1.674 0.247 0.565 0.929 0.429 CB 1.006 15 residues pruned to eliminate duplicates Z: 9 9.237 1.759 0.509 0.581 1.000 0.875 CB 1.139 8 residues pruned to eliminate duplicates 8 1.508 1.277 0.435 0.307 0.571 0.571 CB 0.674 ? Z: 7 2.853 1.572 0.716 0.258 0.500 0.333 CB 1.139 Z: 6 2.967 1.100 0.962 0.529 0.800 0.600 N 0.747 Using tripeptides from previous cycle as seeds Z: 6 4.134 1.862 -0.119 0.363 1.000 0.600 CB 1.307 5 residues pruned to eliminate duplicates Z: 12 13.056 1.962 0.240 0.870 1.000 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 8 3.460 1.864 0.358 0.411 0.571 0.143 N 0.992 8 residues pruned to eliminate duplicates Z: 7 5.209 1.912 0.223 0.390 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 13 11.842 1.982 0.360 0.712 1.000 0.667 CB 1.046 13 residues pruned to eliminate duplicates Z: 15 19.371 1.990 0.765 0.713 0.929 0.786 CB 1.309 15 residues pruned to eliminate duplicates Z: 15 15.131 1.907 0.473 0.812 0.929 0.571 CB 1.182 15 residues pruned to eliminate duplicates Z: 17 20.073 1.932 0.742 0.727 0.938 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 16 17.377 1.940 0.712 0.749 1.000 0.600 CB 1.081 16 residues pruned to eliminate duplicates Z: 11 10.236 2.008 0.695 0.876 0.900 0.700 CB 0.768 11 residues pruned to eliminate duplicates Z: 15 18.288 1.988 0.819 0.771 0.929 0.571 CB 1.145 15 residues pruned to eliminate duplicates Z: 11 14.314 1.950 0.777 0.852 1.000 0.800 CB 0.967 11 residues pruned to eliminate duplicates Z: 19 18.651 1.834 0.849 0.723 0.944 0.556 CB 1.123 19 residues pruned to eliminate duplicates Z: 14 12.284 1.760 0.728 0.692 0.923 0.615 CB 1.018 14 residues pruned to eliminate duplicates Z: 16 11.955 1.880 0.874 0.602 0.733 0.467 CB 1.085 16 residues pruned to eliminate duplicates Z: 19 20.493 1.865 0.980 0.834 0.944 0.556 CB 1.039 19 residues pruned to eliminate duplicates Z: 14 13.322 1.872 0.745 0.759 0.923 0.615 CB 0.973 14 residues pruned to eliminate duplicates Z: 7 4.893 1.707 0.599 0.234 1.000 0.167 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 6.935 1.732 0.428 0.364 0.875 0.750 CB 1.312 7 residues pruned to eliminate duplicates Z: 6 8.777 1.652 0.627 0.701 1.000 0.600 CA 1.216 6 residues pruned to eliminate duplicates Z: 8 6.494 1.601 0.721 0.449 0.714 0.286 CB 1.314 8 residues pruned to eliminate duplicates Z: 11 4.734 1.573 0.382 0.267 0.800 0.200 CB 1.123 11 residues pruned to eliminate duplicates 6 1.878 1.516 0.203 0.122 0.800 0.600 CB 0.925 ? Z: 11 6.779 1.820 0.234 0.379 1.000 0.300 CB 1.086 11 residues pruned to eliminate duplicates Z: 13 6.692 1.800 0.360 0.481 0.917 0.333 CB 0.877 13 residues pruned to eliminate duplicates Z: 9 4.541 1.786 0.208 0.439 0.875 0.250 CB 0.906 9 residues pruned to eliminate duplicates Z: 14 7.699 1.676 0.310 0.416 0.923 0.538 CB 1.150 14 residues pruned to eliminate duplicates Z: 15 10.715 1.839 0.358 0.538 1.000 0.429 CB 1.105 15 residues pruned to eliminate duplicates Z: 15 9.954 1.828 0.228 0.584 1.000 0.429 CB 1.094 15 residues pruned to eliminate duplicates Z: 16 10.118 1.770 0.292 0.505 1.000 0.400 CB 1.137 16 residues pruned to eliminate duplicates Z: 15 10.013 1.778 0.351 0.550 0.929 0.429 CB 1.143 15 residues pruned to eliminate duplicates Z: 7 9.375 1.825 0.320 0.818 1.000 0.833 CB 1.206 7 residues pruned to eliminate duplicates Z: 8 7.014 1.750 0.343 0.621 0.857 0.714 CB 1.173 7 residues pruned to eliminate duplicates Z: 9 10.716 1.865 0.120 0.794 1.000 0.750 CB 1.402 9 residues pruned to eliminate duplicates Z: 7 9.555 1.755 0.410 0.762 1.000 0.500 O 1.249 7 residues pruned to eliminate duplicates Z: 9 9.391 1.685 0.495 0.581 1.000 0.250 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 13.994 1.781 0.674 0.709 1.000 0.667 CB 1.294 12 residues pruned to eliminate duplicates Z: 11 12.126 1.663 0.529 0.803 1.000 0.500 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 18.194 1.966 0.669 0.864 1.000 0.857 CB 1.536 9 residues pruned to eliminate duplicates Z: 10 17.172 1.894 0.621 0.826 1.000 0.778 CB 1.406 8 residues pruned to eliminate duplicates Z: 14 9.884 1.834 0.363 0.574 0.923 0.538 CB 1.107 12 residues pruned to eliminate duplicates Z: 12 10.352 1.909 0.320 0.630 1.000 0.455 CB 1.096 12 residues pruned to eliminate duplicates Z: 12 12.679 1.955 0.467 0.614 1.000 0.545 CB 1.197 11 residues pruned to eliminate duplicates Z: 6 2.530 1.671 0.978 0.707 0.800 0.600 CB 0.355 6 residues pruned to eliminate duplicates Z: 10 8.322 1.699 0.682 0.510 0.778 0.333 CB 1.236 9 residues pruned to eliminate duplicates Z: 14 10.310 1.728 0.474 0.802 0.923 0.692 CB 0.934 14 residues pruned to eliminate duplicates Z: 10 10.253 1.755 0.349 0.830 0.889 0.889 CB 1.222 10 residues pruned to eliminate duplicates Z: 13 12.433 1.773 0.867 0.670 0.833 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 16 9.037 1.774 0.528 0.656 0.733 0.333 CB 1.016 16 residues pruned to eliminate duplicates Z: 9 10.924 1.815 0.864 0.487 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 8 15.186 1.921 0.600 0.858 1.000 0.857 CB 1.375 8 residues pruned to eliminate duplicates Z: 12 10.204 1.669 0.615 0.533 0.909 0.545 N 1.216 12 residues pruned to eliminate duplicates Z: 10 12.894 1.845 0.590 0.711 0.889 0.778 N 1.362 10 residues pruned to eliminate duplicates Z: 8 17.093 1.942 0.765 0.791 1.000 0.571 CB 1.461 8 residues pruned to eliminate duplicates Z: 12 9.682 1.769 0.505 0.736 1.000 0.455 CB 0.887 12 residues pruned to eliminate duplicates Z: 14 13.757 1.740 0.496 0.662 1.000 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 12 5.718 1.550 0.340 0.374 0.909 0.182 N 1.044 12 residues pruned to eliminate duplicates Z: 14 12.537 1.740 0.602 0.601 0.846 0.538 CB 1.339 12 residues pruned to eliminate duplicates Z: 7 2.932 1.501 0.324 0.238 0.833 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 10 4.653 1.613 0.286 0.375 0.889 0.333 N 0.961 10 residues pruned to eliminate duplicates 6 1.474 1.518 -0.098 0.156 0.800 0.400 CB 0.917 ? Z: 9 7.139 1.645 -0.014 0.733 1.000 0.750 CA 1.261 9 residues pruned to eliminate duplicates Z: 15 15.197 1.624 0.412 0.905 1.000 0.929 O 1.260 15 residues pruned to eliminate duplicates Z: 10 8.830 1.596 0.129 0.855 1.000 0.778 N 1.205 10 residues pruned to eliminate duplicates Z: 6 7.212 1.717 0.304 0.841 1.000 0.800 CB 1.075 6 residues pruned to eliminate duplicates Z: 7 5.461 1.633 0.464 0.506 0.667 0.333 N 1.390 7 residues pruned to eliminate duplicates Z: 7 8.041 1.631 0.528 0.680 0.833 0.333 O 1.339 7 residues pruned to eliminate duplicates Z: 17 13.645 1.707 0.330 0.736 1.000 0.500 CB 1.216 17 residues pruned to eliminate duplicates Z: 13 13.829 1.726 0.447 0.859 1.000 0.917 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 12.906 1.744 0.140 0.791 1.000 0.786 N 1.343 15 residues pruned to eliminate duplicates Z: 18 8.007 1.583 0.488 0.332 0.765 0.353 CB 1.296 18 residues pruned to eliminate duplicates Z: 14 8.572 1.566 0.545 0.511 0.846 0.538 N 1.149 14 residues pruned to eliminate duplicates Z: 13 13.193 1.647 0.939 0.717 0.917 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 14 7.744 1.640 0.615 0.625 0.769 0.231 CB 0.938 14 residues pruned to eliminate duplicates Z: 17 10.261 1.701 0.443 0.681 0.812 0.438 CB 1.089 17 residues pruned to eliminate duplicates Z: 16 11.336 1.615 0.620 0.628 0.933 0.533 CB 1.063 16 residues pruned to eliminate duplicates Z: 17 16.333 1.713 0.657 0.768 1.000 0.625 CB 1.135 17 residues pruned to eliminate duplicates Z: 15 9.728 1.645 0.550 0.588 0.929 0.286 CB 1.010 15 residues pruned to eliminate duplicates Z: 25 14.281 1.605 0.663 0.629 0.875 0.375 CB 1.105 25 residues pruned to eliminate duplicates Z: 20 14.883 1.671 0.717 0.674 0.895 0.368 CB 1.132 18 residues pruned to eliminate duplicates Z: 6 6.298 1.656 0.970 0.789 0.600 0.200 CB 1.117 6 residues pruned to eliminate duplicates Z: 6 5.582 1.684 0.764 0.456 0.800 0.400 N 1.099 6 residues pruned to eliminate duplicates Z: 9 7.264 1.622 0.914 0.535 0.750 0.250 N 1.066 8 residues pruned to eliminate duplicates Z: 6 4.199 1.516 0.346 0.414 1.000 0.800 CB 1.007 Z: 6 4.819 1.388 0.772 0.608 0.800 0.400 CB 0.989 Z: 7 5.419 1.499 0.752 0.651 0.833 0.667 CB 0.878 12 residues pruned to eliminate duplicates Z: 8 8.360 1.550 0.958 0.720 0.714 0.429 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 3.284 1.367 0.795 0.515 0.600 0.400 O 0.983 6 residues pruned to eliminate duplicates Z: 6 5.714 1.556 0.892 0.768 1.000 0.600 O 0.685 5 residues pruned to eliminate duplicates Z: 7 7.864 1.763 0.742 0.695 1.000 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 12 5.456 1.642 0.539 0.395 0.818 0.364 CB 0.889 12 residues pruned to eliminate duplicates Z: 8 6.888 1.838 0.674 0.554 1.000 0.714 CB 0.803 8 residues pruned to eliminate duplicates Z: 10 6.052 1.681 0.628 0.481 0.889 0.444 CB 0.845 10 residues pruned to eliminate duplicates 6 1.830 1.782 0.392 0.390 0.400 0.200 CB 0.927 ? Z: 6 2.347 1.682 -0.025 0.481 0.600 0.400 N 1.088 6 residues pruned to eliminate duplicates Z: 7 3.799 1.670 0.507 0.585 0.667 0.333 CB 0.852 6 residues pruned to eliminate duplicates Z: 8 4.829 1.662 0.432 0.789 0.857 0.571 CB 0.695 8 residues pruned to eliminate duplicates Z: 10 8.303 1.671 0.423 0.694 1.000 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 7.578 1.631 0.461 0.815 0.857 0.714 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 4.793 1.511 0.462 0.764 0.889 0.556 CB 0.644 10 residues pruned to eliminate duplicates Z: 10 3.179 1.550 0.508 0.664 0.778 0.667 CB 0.501 10 residues pruned to eliminate duplicates Z: 8 7.826 1.663 0.513 0.542 1.000 0.714 O 1.128 8 residues pruned to eliminate duplicates Z: 10 12.433 1.737 0.348 0.722 1.000 0.778 CB 1.448 18 residues pruned to eliminate duplicates Z: 9 8.357 1.740 0.161 0.744 0.875 0.750 O 1.344 9 residues pruned to eliminate duplicates Z: 12 7.803 1.562 0.138 0.666 0.909 0.727 N 1.249 12 residues pruned to eliminate duplicates Z: 8 5.737 1.628 0.238 0.507 0.714 0.429 CB 1.496 8 residues pruned to eliminate duplicates Z: 10 9.266 1.621 0.636 0.509 0.889 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 7 4.537 1.639 0.522 0.678 0.667 0.333 N 0.945 7 residues pruned to eliminate duplicates Z: 6 4.085 1.682 0.125 0.509 0.800 0.200 CB 1.197 Z: 12 13.712 1.930 0.253 0.891 0.909 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 15 12.141 1.953 0.466 0.693 0.714 0.429 CB 1.330 15 residues pruned to eliminate duplicates Z: 15 18.476 2.027 0.298 0.849 0.929 0.429 CB 1.499 15 residues pruned to eliminate duplicates Z: 13 19.767 2.029 0.457 0.746 0.917 0.750 N 1.689 14 residues pruned to eliminate duplicates Z: 11 15.504 2.025 0.650 0.686 0.800 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 15 17.306 1.978 0.347 0.791 0.929 0.500 CB 1.448 14 residues pruned to eliminate duplicates Z: 13 14.876 2.028 0.029 0.887 1.000 0.917 CB 1.483 13 residues pruned to eliminate duplicates Z: 9 7.541 1.910 0.505 0.644 0.625 0.500 N 1.297 9 residues pruned to eliminate duplicates Z: 10 9.189 1.758 0.508 0.527 0.778 0.444 CA 1.446 9 residues pruned to eliminate duplicates Z: 13 19.280 2.000 0.474 0.737 0.917 0.750 CB 1.665 15 residues pruned to eliminate duplicates Z: 13 11.811 1.717 0.589 0.738 0.833 0.333 N 1.211 13 residues pruned to eliminate duplicates Z: 15 17.364 1.904 0.533 0.647 0.857 0.429 N 1.618 15 residues pruned to eliminate duplicates Z: 13 6.386 1.870 0.503 0.215 0.667 0.333 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 3.109 1.576 0.277 0.308 0.833 0.333 N 0.936 7 residues pruned to eliminate duplicates Z: 13 25.651 2.198 0.635 0.671 1.000 0.750 CA 1.760 13 residues pruned to eliminate duplicates Z: 16 26.775 2.262 0.932 0.674 0.867 0.667 CB 1.554 16 residues pruned to eliminate duplicates Z: 22 17.097 2.026 0.620 0.509 0.857 0.476 CB 1.314 22 residues pruned to eliminate duplicates Z: 23 17.664 2.085 0.599 0.501 0.818 0.455 CB 1.379 23 residues pruned to eliminate duplicates Z: 18 27.086 2.213 0.779 0.697 0.882 0.529 CB 1.580 26 residues pruned to eliminate duplicates Z: 11 24.878 2.124 0.963 0.812 0.900 0.500 CB 1.598 10 residues pruned to eliminate duplicates Z: 11 22.630 2.128 0.943 0.780 0.900 0.700 CB 1.502 11 residues pruned to eliminate duplicates Z: 15 26.503 2.241 0.918 0.670 0.857 0.786 N 1.642 15 residues pruned to eliminate duplicates Z: 25 15.139 2.098 0.558 0.493 0.708 0.500 CB 1.343 18 residues pruned to eliminate duplicates Z: 12 20.139 2.058 0.742 0.838 0.909 0.909 CA 1.392 12 residues pruned to eliminate duplicates Z: 25 12.310 1.838 0.670 0.336 0.750 0.375 N 1.306 24 residues pruned to eliminate duplicates Z: 6 5.844 1.498 0.709 0.441 1.000 0.600 O 1.085 6 residues pruned to eliminate duplicates Z: 12 9.972 1.943 0.435 0.546 0.818 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 8.073 1.995 0.394 0.582 0.833 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 11 7.317 1.915 0.286 0.530 0.800 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 7 6.803 2.014 0.313 0.599 0.833 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 28 13.992 1.962 0.378 0.417 0.778 0.593 CB 1.396 28 residues pruned to eliminate duplicates Z: 7 6.145 2.056 0.235 0.453 0.667 0.333 N 1.556 7 residues pruned to eliminate duplicates Z: 34 18.658 1.893 0.563 0.482 0.848 0.545 CB 1.318 34 residues pruned to eliminate duplicates Z: 30 24.129 2.051 0.538 0.621 0.931 0.828 CB 1.362 30 residues pruned to eliminate duplicates Z: 20 17.487 1.972 0.360 0.720 0.895 0.737 CB 1.370 20 residues pruned to eliminate duplicates Z: 25 17.066 2.051 0.280 0.579 0.833 0.708 CB 1.476 25 residues pruned to eliminate duplicates Z: 11 13.132 1.826 0.926 0.531 0.800 0.400 N 1.431 11 residues pruned to eliminate duplicates Z: 29 16.511 1.972 0.455 0.492 0.857 0.607 CB 1.279 29 residues pruned to eliminate duplicates Z: 26 21.134 2.050 0.533 0.561 0.960 0.800 CB 1.319 26 residues pruned to eliminate duplicates Z: 7 7.554 1.984 0.408 0.717 1.000 0.833 CB 0.907 7 residues pruned to eliminate duplicates Z: 34 17.136 1.981 0.430 0.508 0.848 0.576 CB 1.231 34 residues pruned to eliminate duplicates Z: 40 23.933 2.001 0.424 0.540 0.923 0.667 CB 1.402 40 residues pruned to eliminate duplicates Z: 28 17.503 2.007 0.477 0.535 0.889 0.704 CB 1.235 28 residues pruned to eliminate duplicates Z: 28 14.980 2.007 0.377 0.520 0.852 0.593 CB 1.201 28 residues pruned to eliminate duplicates Z: 28 15.950 1.987 0.412 0.515 0.889 0.704 CB 1.212 28 residues pruned to eliminate duplicates Z: 28 16.610 2.002 0.448 0.514 0.889 0.704 CB 1.224 28 residues pruned to eliminate duplicates Z: 27 20.069 2.034 0.613 0.526 0.885 0.654 CB 1.323 27 residues pruned to eliminate duplicates Z: 35 22.441 1.993 0.414 0.581 0.941 0.676 CB 1.342 35 residues pruned to eliminate duplicates Z: 33 22.372 1.961 0.488 0.577 0.938 0.656 CB 1.342 33 residues pruned to eliminate duplicates Z: 19 18.308 2.084 0.502 0.505 0.944 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 29 19.060 1.991 0.677 0.482 0.857 0.643 CB 1.282 29 residues pruned to eliminate duplicates Z: 24 13.624 1.948 0.556 0.488 0.826 0.609 CB 1.148 24 residues pruned to eliminate duplicates Z: 27 15.146 1.932 0.539 0.461 0.846 0.654 CB 1.229 27 residues pruned to eliminate duplicates Z: 27 16.152 1.972 0.552 0.478 0.846 0.615 CB 1.251 27 residues pruned to eliminate duplicates Z: 37 17.413 1.912 0.545 0.496 0.861 0.556 CB 1.146 37 residues pruned to eliminate duplicates Z: 26 17.330 2.015 0.695 0.497 0.840 0.560 CB 1.212 26 residues pruned to eliminate duplicates Z: 24 18.537 2.046 0.572 0.483 0.870 0.652 CB 1.405 24 residues pruned to eliminate duplicates Z: 15 7.068 1.636 0.558 0.394 0.786 0.357 CB 1.054 11 residues pruned to eliminate duplicates 6 1.164 1.261 0.245 0.289 0.600 0.000 N 0.701 ? Z: 6 5.355 1.669 0.498 0.459 1.000 0.400 N 0.999 6 residues pruned to eliminate duplicates Z: 14 13.013 2.047 0.477 0.559 0.846 0.385 CB 1.333 14 residues pruned to eliminate duplicates Z: 9 7.110 1.685 0.252 0.612 0.875 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 15 10.035 1.898 0.401 0.477 0.786 0.357 CB 1.314 15 residues pruned to eliminate duplicates Z: 18 10.236 1.969 0.152 0.460 0.882 0.588 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 11.868 1.974 0.261 0.542 0.867 0.600 CB 1.363 16 residues pruned to eliminate duplicates Z: 15 12.216 1.975 0.437 0.522 0.857 0.500 CB 1.313 15 residues pruned to eliminate duplicates Z: 17 12.674 2.005 0.308 0.551 0.812 0.500 CB 1.415 17 residues pruned to eliminate duplicates Z: 10 4.758 2.073 0.135 0.350 0.778 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 18 13.408 2.018 0.262 0.509 0.941 0.588 CB 1.345 18 residues pruned to eliminate duplicates Z: 19 11.439 1.983 0.297 0.453 0.889 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 22 13.654 1.948 0.284 0.489 0.952 0.381 CB 1.265 22 residues pruned to eliminate duplicates Z: 20 11.667 2.008 0.254 0.551 0.842 0.474 CB 1.201 20 residues pruned to eliminate duplicates Z: 19 9.799 2.030 0.236 0.497 0.889 0.556 CB 1.039 19 residues pruned to eliminate duplicates Z: 6 2.426 1.828 0.011 0.202 0.800 0.400 CB 1.045 6 residues pruned to eliminate duplicates Z: 15 9.633 1.859 0.404 0.510 0.857 0.500 CB 1.140 15 residues pruned to eliminate duplicates Z: 12 4.756 1.691 0.552 0.207 0.909 0.636 CB 0.850 12 residues pruned to eliminate duplicates Z: 26 15.310 1.977 0.172 0.585 0.960 0.640 CB 1.269 26 residues pruned to eliminate duplicates Z: 14 7.445 1.907 0.277 0.419 0.846 0.385 CB 1.090 14 residues pruned to eliminate duplicates Z: 11 6.787 1.926 0.136 0.470 0.800 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 12 10.021 1.972 0.670 0.614 0.818 0.364 CB 1.007 12 residues pruned to eliminate duplicates Z: 40 18.309 2.087 0.279 0.440 0.897 0.487 CB 1.302 40 residues pruned to eliminate duplicates Z: 12 6.827 1.870 0.481 0.627 0.727 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 10 10.230 2.153 0.391 0.624 0.778 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 30 18.401 2.083 0.331 0.569 0.897 0.586 CB 1.286 30 residues pruned to eliminate duplicates Z: 27 23.852 2.079 0.481 0.692 0.962 0.577 CB 1.326 27 residues pruned to eliminate duplicates Z: 25 23.390 2.194 0.435 0.718 0.958 0.583 CB 1.299 25 residues pruned to eliminate duplicates Z: 30 19.971 2.144 0.383 0.612 0.862 0.517 CB 1.304 30 residues pruned to eliminate duplicates Z: 27 20.638 2.172 0.414 0.678 0.808 0.654 CB 1.386 27 residues pruned to eliminate duplicates Z: 26 18.516 2.118 0.389 0.672 0.800 0.600 CB 1.343 26 residues pruned to eliminate duplicates Z: 28 25.117 2.111 0.476 0.659 0.926 0.556 CB 1.446 28 residues pruned to eliminate duplicates Z: 17 18.244 2.141 0.489 0.695 0.812 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 31 22.106 2.091 0.462 0.597 0.867 0.500 CB 1.389 31 residues pruned to eliminate duplicates Z: 29 19.572 2.100 0.366 0.567 1.000 0.571 CB 1.208 29 residues pruned to eliminate duplicates Z: 27 22.201 2.126 0.452 0.669 0.923 0.538 CB 1.306 27 residues pruned to eliminate duplicates Z: 13 9.927 2.100 0.289 0.446 0.750 0.333 CB 1.492 13 residues pruned to eliminate duplicates Z: 9 10.728 2.271 0.269 0.567 0.875 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 24 12.503 2.030 0.268 0.414 0.826 0.478 CB 1.341 24 residues pruned to eliminate duplicates Z: 23 11.835 2.070 0.266 0.428 0.773 0.364 CB 1.342 23 residues pruned to eliminate duplicates Z: 27 16.544 2.043 0.412 0.555 0.769 0.500 CB 1.387 27 residues pruned to eliminate duplicates Z: 18 13.136 2.194 0.080 0.598 0.882 0.412 CB 1.388 18 residues pruned to eliminate duplicates Z: 50 29.746 2.156 0.543 0.534 0.898 0.429 CB 1.375 76 residues pruned to eliminate duplicates Z: 8 4.447 1.903 0.410 0.367 0.857 0.571 CB 0.843 8 residues pruned to eliminate duplicates Z: 14 9.746 2.295 0.354 0.262 0.769 0.462 CB 1.485 14 residues pruned to eliminate duplicates Z: 20 21.825 2.307 0.574 0.491 0.895 0.474 CB 1.555 20 residues pruned to eliminate duplicates Z: 20 11.025 2.293 0.318 0.313 0.789 0.316 CB 1.304 20 residues pruned to eliminate duplicates Z: 12 7.120 2.337 0.297 0.198 0.727 0.273 CB 1.395 12 residues pruned to eliminate duplicates Z: 13 8.057 2.265 0.123 0.249 0.833 0.083 CB 1.464 13 residues pruned to eliminate duplicates Z: 12 6.935 2.265 0.335 0.237 0.636 0.182 CB 1.474 12 residues pruned to eliminate duplicates Z: 21 12.572 2.192 0.273 0.350 0.850 0.550 CB 1.395 21 residues pruned to eliminate duplicates Z: 22 18.880 2.241 0.660 0.481 0.810 0.571 CB 1.394 22 residues pruned to eliminate duplicates Z: 31 18.987 2.267 0.364 0.432 0.867 0.467 CB 1.388 31 residues pruned to eliminate duplicates Z: 14 21.839 2.178 0.815 0.629 0.923 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 12 18.446 2.224 0.835 0.651 0.727 0.636 CB 1.628 12 residues pruned to eliminate duplicates Z: 46 22.319 2.162 0.504 0.444 0.778 0.467 CB 1.394 46 residues pruned to eliminate duplicates Z: 22 23.860 2.294 0.665 0.550 0.857 0.571 CB 1.516 22 residues pruned to eliminate duplicates Z: 13 30.817 2.230 0.786 0.746 1.000 0.833 CB 1.793 13 residues pruned to eliminate duplicates Z: 14 23.675 2.220 0.988 0.571 0.923 0.385 CB 1.506 14 residues pruned to eliminate duplicates Z: 22 22.729 2.283 0.767 0.504 0.810 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 21 20.968 2.291 0.600 0.487 0.850 0.500 CB 1.524 21 residues pruned to eliminate duplicates Z: 49 27.434 2.159 0.508 0.574 0.833 0.604 CB 1.359 49 residues pruned to eliminate duplicates Z: 10 4.629 1.841 0.340 0.293 0.778 0.333 CB 1.014 9 residues pruned to eliminate duplicates Z: 6 4.133 1.900 0.302 0.346 1.000 0.600 CB 0.882 6 residues pruned to eliminate duplicates Z: 9 3.688 1.877 0.201 0.303 0.875 0.375 CB 0.823 9 residues pruned to eliminate duplicates Z: 9 3.837 1.853 0.147 0.327 0.875 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 10 7.353 1.875 0.467 0.343 1.000 0.556 CB 1.057 14 residues pruned to eliminate duplicates Z: 8 5.801 1.685 0.471 0.500 1.000 0.429 CB 0.884 8 residues pruned to eliminate duplicates Z: 12 7.356 1.688 0.291 0.396 1.000 0.636 CB 1.135 10 residues pruned to eliminate duplicates Z: 8 10.598 1.762 0.243 0.813 1.000 0.571 N 1.393 8 residues pruned to eliminate duplicates Z: 9 7.818 1.762 0.213 0.528 0.875 0.500 CB 1.439 9 residues pruned to eliminate duplicates Z: 8 8.276 1.731 0.482 0.720 0.857 0.571 N 1.166 8 residues pruned to eliminate duplicates Z: 10 6.605 1.769 0.093 0.472 0.778 0.222 O 1.506 11 residues pruned to eliminate duplicates Z: 9 10.999 1.756 0.558 0.698 0.875 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 9.579 1.645 0.644 0.720 0.875 0.875 N 1.173 10 residues pruned to eliminate duplicates Z: 10 6.976 1.638 0.442 0.687 0.778 0.778 N 1.066 10 residues pruned to eliminate duplicates Z: 10 5.702 1.659 0.349 0.606 0.778 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 13 8.703 1.682 0.478 0.761 0.833 0.500 CB 0.962 11 residues pruned to eliminate duplicates Z: 10 8.054 1.702 0.407 0.769 0.889 0.556 CB 0.994 10 residues pruned to eliminate duplicates Z: 15 6.695 1.678 0.237 0.583 0.857 0.286 CB 0.928 7 residues pruned to eliminate duplicates Z: 14 10.748 1.646 0.310 0.737 0.923 0.308 N 1.211 17 residues pruned to eliminate duplicates Z: 22 7.849 1.525 0.301 0.516 0.905 0.333 CB 0.939 22 residues pruned to eliminate duplicates Z: 9 4.139 1.492 0.286 0.689 1.000 0.375 CB 0.642 6 residues pruned to eliminate duplicates Z: 6 3.234 1.873 0.091 0.378 0.800 0.200 CB 1.008 Z: 7 11.362 1.907 0.787 0.448 1.000 0.333 CA 1.436 7 residues pruned to eliminate duplicates Z: 17 13.833 2.067 0.264 0.393 1.000 0.438 N 1.484 23 residues pruned to eliminate duplicates Z: 6 7.564 2.025 0.408 0.468 0.800 0.600 N 1.531 6 residues pruned to eliminate duplicates Z: 20 15.742 1.961 0.447 0.438 0.947 0.579 N 1.432 18 residues pruned to eliminate duplicates Z: 11 11.963 1.897 0.293 0.767 1.000 0.400 CB 1.217 9 residues pruned to eliminate duplicates Z: 9 10.738 2.023 0.420 0.863 1.000 0.750 CB 0.969 11 residues pruned to eliminate duplicates Z: 8 9.095 1.837 0.610 0.817 0.857 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 11.651 1.918 1.027 0.563 0.900 0.600 CB 0.990 11 residues pruned to eliminate duplicates Z: 11 7.130 1.874 0.571 0.538 0.900 0.500 CB 0.820 11 residues pruned to eliminate duplicates Z: 17 10.890 1.895 0.461 0.488 0.875 0.438 CB 1.137 15 residues pruned to eliminate duplicates Z: 11 8.007 1.709 0.084 0.886 1.000 0.900 CB 0.986 11 residues pruned to eliminate duplicates Z: 15 10.200 1.901 0.557 0.510 0.786 0.357 CB 1.161 15 residues pruned to eliminate duplicates Z: 16 16.723 1.928 0.601 0.693 0.800 0.600 N 1.466 16 residues pruned to eliminate duplicates Z: 13 10.294 1.870 0.803 0.561 0.667 0.583 N 1.247 13 residues pruned to eliminate duplicates Z: 16 12.199 1.797 0.596 0.518 0.800 0.333 N 1.349 16 residues pruned to eliminate duplicates Z: 11 16.232 1.971 0.680 0.689 0.900 0.600 N 1.448 11 residues pruned to eliminate duplicates Z: 15 16.050 1.894 0.489 0.656 0.857 0.357 N 1.535 15 residues pruned to eliminate duplicates Z: 11 14.694 2.052 0.338 0.678 0.900 0.500 CB 1.595 11 residues pruned to eliminate duplicates Z: 12 22.754 2.161 0.587 0.840 0.909 0.727 CB 1.642 12 residues pruned to eliminate duplicates Z: 16 16.737 2.049 0.429 0.591 0.867 0.533 CB 1.561 16 residues pruned to eliminate duplicates Z: 14 18.522 2.035 0.467 0.694 0.923 0.538 CB 1.561 14 residues pruned to eliminate duplicates Z: 12 13.693 2.010 0.787 0.611 0.818 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 13 18.940 2.073 0.684 0.725 0.917 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 23.266 2.098 0.762 0.803 0.909 0.636 CB 1.602 12 residues pruned to eliminate duplicates Z: 15 19.326 1.993 0.550 0.794 0.857 0.429 CB 1.507 15 residues pruned to eliminate duplicates Z: 16 18.056 1.969 0.552 0.721 0.933 0.533 CB 1.339 16 residues pruned to eliminate duplicates Z: 14 25.657 2.082 0.760 0.848 0.923 0.462 CB 1.560 13 residues pruned to eliminate duplicates Z: 20 24.581 1.975 0.719 0.815 0.895 0.474 CB 1.412 20 residues pruned to eliminate duplicates 415 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 6 E: 8 F: 21 G: 9 H: 16 I: 13 J: 20 K: 26 L: 8 M: 8 N: 10 O: 12 P: 13 Q: 26 R: 44 S: 71 T: 11 U: 18 V: 18 W: 13 X: 20 CC for partial structure against native data = 21.80 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.552, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.698, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.695, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3280 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 672 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 20.528 2.040 0.542 0.479 0.920 0.560 CB 1.449 B: 13 7.974 1.924 0.654 0.225 0.750 0.417 CB 1.330 C: 14 22.472 2.010 0.417 0.919 1.000 0.923 CB 1.542 D: 11 16.712 1.971 0.629 0.746 0.900 0.400 N 1.467 E: 20 10.890 1.989 0.355 0.406 0.789 0.368 N 1.296 20 residues pruned to eliminate duplicates F: 18 27.411 1.948 0.683 0.912 1.000 0.824 CB 1.436 G: 19 23.603 1.996 0.536 0.883 1.000 0.722 CB 1.313 H: 6 9.109 1.850 0.513 0.744 1.000 0.800 N 1.169 I: 17 21.667 1.843 0.559 0.912 1.000 0.812 CB 1.335 16 residues pruned to eliminate duplicates J: 12 19.516 2.076 0.958 0.701 0.818 0.636 CB 1.473 12 residues pruned to eliminate duplicates K: 11 14.539 2.141 0.393 0.771 0.900 0.800 CB 1.348 12 residues pruned to eliminate duplicates L: 12 22.718 2.059 0.937 0.758 0.909 0.455 CB 1.501 12 residues pruned to eliminate duplicates M: 30 14.496 1.903 0.429 0.401 0.897 0.517 CB 1.225 6 residues pruned to eliminate duplicates N: 8 5.119 1.978 0.169 0.467 0.714 0.571 CB 1.212 8 residues pruned to eliminate duplicates O: 6 8.982 1.986 0.362 0.797 0.800 0.800 N 1.431 P: 7 4.448 1.924 0.614 0.735 0.833 0.500 CB 0.568 Q: 13 14.261 1.723 0.845 0.707 0.917 0.500 CB 1.170 13 residues pruned to eliminate duplicates 9 1.997 1.724 0.022 0.225 0.750 0.500 CB 0.736 ? R: 16 13.814 2.096 0.298 0.384 0.933 0.667 N 1.588 11 residues pruned to eliminate duplicates S: 10 8.780 1.874 0.225 0.841 1.000 0.889 CB 0.951 T: 13 17.384 1.930 0.572 0.845 1.000 0.833 CB 1.230 6 residues pruned to eliminate duplicates U: 14 13.041 1.963 0.442 0.365 0.923 0.462 CB 1.601 11 residues pruned to eliminate duplicates V: 16 16.253 1.983 0.302 0.906 1.000 0.933 CB 1.156 W: 17 9.393 1.931 0.397 0.305 0.812 0.500 CB 1.330 17 residues pruned to eliminate duplicates X: 13 14.473 2.136 0.307 0.795 0.917 0.833 CB 1.260 11 residues pruned to eliminate duplicates Y: 7 12.636 2.157 0.470 0.886 1.000 0.833 CB 1.174 8 residues pruned to eliminate duplicates Z: 17 20.922 1.971 0.360 0.907 0.938 0.812 N 1.480 17 residues pruned to eliminate duplicates Z: 14 24.937 2.159 0.583 0.717 1.000 0.769 CB 1.663 13 residues pruned to eliminate duplicates Z: 9 9.385 1.699 0.476 0.657 0.875 0.500 N 1.307 Z: 9 5.434 1.979 0.248 0.387 0.750 0.500 CB 1.168 Z: 13 16.035 1.926 0.262 0.906 1.000 0.917 CB 1.355 13 residues pruned to eliminate duplicates Z: 11 11.238 1.742 0.356 0.708 1.000 0.700 CB 1.245 9 residues pruned to eliminate duplicates 7 1.718 1.995 -0.018 0.659 0.833 0.667 CB 0.371 ? Z: 12 11.461 2.065 0.483 0.361 0.909 0.455 N 1.442 13 residues pruned to eliminate duplicates Z: 6 5.964 2.002 0.357 0.480 0.800 0.200 N 1.251 Z: 21 10.797 1.940 0.305 0.370 0.850 0.500 CB 1.289 21 residues pruned to eliminate duplicates Z: 15 21.764 2.133 0.470 0.863 0.929 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 16 17.894 1.944 0.192 0.867 1.000 0.667 CB 1.459 16 residues pruned to eliminate duplicates Z: 12 22.415 1.933 0.602 0.822 1.000 0.636 N 1.650 14 residues pruned to eliminate duplicates Z: 18 14.728 1.804 0.285 0.898 1.000 0.882 CB 1.102 Z: 8 7.443 1.864 0.482 0.859 1.000 1.000 CB 0.750 Z: 16 7.642 1.925 0.376 0.305 0.733 0.533 CB 1.262 16 residues pruned to eliminate duplicates Z: 10 15.896 1.943 0.343 0.792 1.000 0.667 CB 1.572 10 residues pruned to eliminate duplicates 7 1.162 1.729 -0.094 0.458 0.833 0.500 CB 0.379 ? Z: 10 7.471 1.801 0.403 0.789 0.889 0.778 CB 0.860 10 residues pruned to eliminate duplicates Z: 12 16.994 1.783 0.595 0.796 1.000 0.273 CB 1.390 11 residues pruned to eliminate duplicates Z: 30 21.344 2.124 0.464 0.630 0.828 0.552 CB 1.363 19 residues pruned to eliminate duplicates Z: 9 9.389 1.865 0.033 0.884 1.000 1.000 CB 1.245 9 residues pruned to eliminate duplicates Z: 7 8.165 1.763 0.417 0.502 1.000 0.833 CB 1.331 Z: 9 22.436 2.027 1.035 0.883 1.000 0.875 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 5.860 1.775 -0.159 0.579 1.000 0.750 CB 1.286 9 residues pruned to eliminate duplicates Z: 11 6.550 1.757 0.375 0.490 0.700 0.700 N 1.237 Z: 14 24.932 2.141 0.695 0.786 1.000 0.846 CB 1.481 14 residues pruned to eliminate duplicates Z: 17 15.125 2.039 0.580 0.437 0.875 0.562 N 1.431 19 residues pruned to eliminate duplicates Z: 13 10.420 1.702 0.641 0.874 1.000 0.833 CB 0.784 Z: 7 10.067 1.846 0.858 0.761 0.833 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 4.204 1.342 0.697 0.616 0.833 0.500 CB 0.810 Z: 20 14.453 1.720 0.321 0.871 1.000 1.000 CB 1.064 18 residues pruned to eliminate duplicates Z: 6 9.192 1.841 0.523 0.774 1.000 0.800 N 1.150 6 residues pruned to eliminate duplicates Z: 8 2.160 1.533 0.265 0.411 0.714 0.429 CB 0.647 Z: 19 18.824 1.918 0.742 0.871 0.944 0.778 CB 1.025 18 residues pruned to eliminate duplicates Z: 7 10.497 1.892 0.338 0.829 1.000 0.667 CB 1.274 Z: 14 5.055 1.854 0.072 0.520 0.923 0.462 CB 0.749 Z: 18 19.400 1.900 0.667 0.819 0.941 0.529 CB 1.196 18 residues pruned to eliminate duplicates Z: 9 7.839 1.876 0.189 0.709 1.000 0.625 CB 1.027 8 residues pruned to eliminate duplicates Z: 6 3.461 1.649 0.733 0.322 0.800 0.400 CB 0.823 Z: 13 16.449 2.061 0.573 0.414 0.917 0.500 N 1.747 14 residues pruned to eliminate duplicates Z: 7 3.638 1.619 0.117 0.399 0.833 0.667 CB 1.096 Z: 15 9.175 1.892 0.386 0.450 0.786 0.643 CB 1.253 10 residues pruned to eliminate duplicates Z: 15 21.325 1.919 0.544 0.891 0.929 0.571 CB 1.489 15 residues pruned to eliminate duplicates Z: 6 10.676 1.949 0.765 0.528 1.000 0.600 CB 1.350 Z: 6 8.545 2.009 0.148 0.550 1.000 0.400 N 1.579 6 residues pruned to eliminate duplicates Z: 7 4.198 1.923 0.283 0.504 0.833 0.667 CB 0.830 Z: 12 7.053 1.984 0.183 0.413 1.000 0.818 CB 0.992 5 residues pruned to eliminate duplicates Z: 8 10.111 1.808 0.392 0.846 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 17 9.942 2.027 0.197 0.601 0.812 0.500 CB 1.145 16 residues pruned to eliminate duplicates Z: 8 14.299 1.756 0.837 0.863 1.000 0.714 CB 1.229 6 1.718 1.329 0.667 0.288 0.600 0.400 N 0.734 ? Z: 15 17.710 1.919 0.392 0.839 0.929 0.714 CB 1.425 15 residues pruned to eliminate duplicates Z: 6 2.046 1.727 -0.197 0.413 0.800 0.600 CB 0.903 Z: 18 20.018 1.896 0.685 0.834 0.941 0.824 CB 1.210 19 residues pruned to eliminate duplicates Z: 7 5.783 1.617 0.655 0.832 1.000 1.000 CB 0.662 7 residues pruned to eliminate duplicates Z: 16 16.608 2.083 0.391 0.436 1.000 0.667 N 1.582 17 residues pruned to eliminate duplicates Z: 8 3.134 1.636 0.697 0.465 0.714 0.571 O 0.619 Z: 22 15.193 1.971 0.519 0.470 0.857 0.714 CB 1.331 22 residues pruned to eliminate duplicates Z: 17 7.755 1.775 0.280 0.451 0.875 0.562 CB 1.026 15 residues pruned to eliminate duplicates Z: 13 14.763 1.875 0.319 0.831 0.917 0.583 CB 1.413 13 residues pruned to eliminate duplicates Z: 12 18.516 2.076 0.730 0.780 0.909 0.818 CB 1.335 12 residues pruned to eliminate duplicates Z: 6 3.008 1.416 0.757 0.297 1.000 0.600 CB 0.678 Z: 6 2.895 1.579 0.490 0.298 0.800 0.600 CB 0.861 Z: 14 9.199 1.847 0.338 0.630 0.846 0.538 CB 1.080 9 residues pruned to eliminate duplicates Z: 8 4.535 1.604 0.244 0.376 0.857 0.429 CB 1.144 7 residues pruned to eliminate duplicates Z: 29 13.483 1.897 0.406 0.437 0.821 0.571 CB 1.241 29 residues pruned to eliminate duplicates Z: 9 4.526 1.571 -0.028 0.677 0.875 0.625 CB 1.017 Z: 23 13.132 1.635 0.499 0.826 0.955 0.773 CB 0.902 19 residues pruned to eliminate duplicates Z: 16 21.390 2.068 0.308 0.901 1.000 0.867 CB 1.458 16 residues pruned to eliminate duplicates Z: 18 11.727 1.743 0.232 0.863 0.941 0.765 CB 1.032 18 residues pruned to eliminate duplicates Z: 7 4.795 1.446 0.226 0.627 1.000 0.667 CB 0.980 Z: 19 19.841 1.883 0.420 0.908 1.000 0.889 CB 1.242 19 residues pruned to eliminate duplicates Z: 12 14.468 2.016 0.592 0.754 0.909 0.636 CB 1.192 11 residues pruned to eliminate duplicates Z: 12 17.259 1.956 0.630 0.781 0.909 0.727 CB 1.402 12 residues pruned to eliminate duplicates Z: 36 23.789 1.987 0.580 0.546 0.914 0.629 CB 1.339 44 residues pruned to eliminate duplicates Z: 9 2.692 1.625 0.771 0.498 0.750 0.500 CB 0.442 Z: 7 6.306 1.422 0.469 0.702 1.000 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 7 8.486 1.874 0.079 0.806 1.000 0.833 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 6.189 1.973 -0.023 0.682 1.000 0.667 CB 1.109 Z: 9 3.120 1.599 0.348 0.319 0.750 0.375 CB 0.833 9 residues pruned to eliminate duplicates Z: 13 14.059 2.054 0.692 0.388 0.833 0.667 CB 1.578 13 residues pruned to eliminate duplicates Z: 14 7.811 1.660 0.418 0.886 1.000 0.846 CB 0.664 14 residues pruned to eliminate duplicates Z: 6 7.396 1.682 0.640 0.872 1.000 0.800 CB 0.874 Z: 29 8.866 1.587 0.324 0.448 0.821 0.429 CB 1.024 Z: 7 3.383 1.352 0.654 0.528 0.667 0.500 CB 0.901 Z: 17 14.665 1.849 0.269 0.847 0.938 0.750 CB 1.237 17 residues pruned to eliminate duplicates Z: 10 7.218 1.849 0.644 0.228 0.778 0.444 N 1.397 Z: 6 7.220 1.808 0.963 0.479 0.800 0.800 CB 1.162 Z: 6 5.686 1.427 0.786 0.822 1.000 0.600 CB 0.754 Z: 6 5.003 1.397 0.147 0.758 1.000 0.400 CA 1.111 6 residues pruned to eliminate duplicates Z: 7 3.132 1.483 0.294 0.240 0.833 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 11 10.665 1.806 0.138 0.807 1.000 0.700 CB 1.256 8 residues pruned to eliminate duplicates Z: 17 17.073 1.897 0.255 0.856 1.000 0.562 CB 1.321 16 residues pruned to eliminate duplicates Z: 20 24.795 1.960 0.812 0.798 0.895 0.579 CB 1.379 20 residues pruned to eliminate duplicates Z: 8 5.291 1.447 0.357 0.856 1.000 0.571 CB 0.751 Z: 6 3.576 1.592 1.028 0.360 0.600 0.400 CB 0.960 Z: 11 4.877 1.503 0.106 0.338 0.900 0.400 CB 1.230 Z: 8 3.892 1.560 0.542 0.303 0.857 0.429 N 0.889 7 residues pruned to eliminate duplicates Z: 7 9.785 1.857 0.244 0.894 1.000 1.000 CB 1.241 7 residues pruned to eliminate duplicates Z: 7 3.021 1.796 -0.095 0.440 1.000 0.667 CB 0.808 Z: 8 6.568 2.107 0.048 0.622 0.857 0.286 CB 1.168 8 residues pruned to eliminate duplicates Z: 8 3.428 1.663 0.503 0.465 0.857 0.571 CB 0.627 8 residues pruned to eliminate duplicates Z: 8 6.583 1.671 0.872 0.463 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 13 14.614 1.954 0.646 0.434 1.000 0.500 N 1.404 13 residues pruned to eliminate duplicates Z: 10 7.155 1.578 0.528 0.673 0.889 0.667 N 0.949 Z: 6 3.968 1.644 0.375 0.290 0.800 0.400 CB 1.243 Z: 19 13.414 2.012 0.275 0.545 0.944 0.611 CB 1.249 19 residues pruned to eliminate duplicates Z: 7 4.529 1.591 0.253 0.717 0.833 0.500 CB 0.915 Z: 9 6.218 1.548 0.259 0.625 0.875 0.625 CB 1.146 Z: 9 3.412 1.685 0.274 0.430 0.875 0.250 CB 0.690 Z: 7 8.780 1.441 0.810 0.746 1.000 0.833 CB 1.103 15 residues pruned to eliminate duplicates Z: 12 14.977 1.718 0.949 0.748 1.000 0.545 CB 1.080 6 residues pruned to eliminate duplicates Z: 14 19.844 1.897 0.712 0.805 1.000 0.615 CB 1.298 20 residues pruned to eliminate duplicates Z: 11 8.900 1.762 0.619 0.863 0.800 0.500 CB 0.905 11 residues pruned to eliminate duplicates Z: 10 6.466 1.542 0.481 0.704 0.667 0.333 N 1.176 10 residues pruned to eliminate duplicates Z: 6 3.931 1.343 0.748 0.527 0.800 0.400 CB 0.912 Z: 11 17.152 1.974 0.323 0.926 1.000 1.000 CB 1.456 11 residues pruned to eliminate duplicates Z: 7 4.368 1.665 0.491 0.403 0.667 0.500 CB 1.194 Z: 6 3.240 1.540 -0.233 0.472 1.000 0.800 C 1.263 Z: 7 3.475 1.320 0.460 0.767 0.833 0.500 CB 0.697 6 1.272 1.568 -0.094 0.818 0.800 0.600 O 0.380 ? Z: 9 13.404 1.731 0.779 0.855 0.875 0.750 O 1.298 9 residues pruned to eliminate duplicates Z: 6 7.033 2.130 0.224 0.814 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 7 5.904 1.286 0.935 0.836 0.833 0.833 CA 0.870 Z: 13 13.135 1.939 0.345 0.772 0.917 0.500 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 6.000 1.793 0.235 0.370 0.833 0.833 CB 1.079 6 1.780 1.240 0.480 0.293 0.800 0.400 CB 0.684 ? Z: 6 3.170 1.592 0.099 0.514 0.800 0.600 CB 1.000 Z: 21 9.311 1.799 0.484 0.366 0.700 0.400 CB 1.287 21 residues pruned to eliminate duplicates Z: 19 13.673 1.748 0.380 0.908 1.000 1.000 CB 0.949 19 residues pruned to eliminate duplicates Z: 8 4.333 1.816 0.208 0.408 0.714 0.571 CB 1.150 13 residues pruned to eliminate duplicates Z: 6 5.100 1.707 0.629 0.333 1.000 0.800 CB 0.984 Z: 6 3.200 1.320 0.443 0.355 1.000 0.800 CB 0.878 Z: 10 8.841 1.916 0.312 0.515 0.778 0.667 CB 1.485 11 residues pruned to eliminate duplicates Z: 14 12.632 1.756 0.667 0.799 0.923 0.846 CB 0.999 14 residues pruned to eliminate duplicates Z: 20 14.101 1.712 0.318 0.845 0.947 0.842 CB 1.124 20 residues pruned to eliminate duplicates Z: 9 3.002 1.616 0.376 0.355 0.750 0.375 CB 0.744 Z: 6 3.796 1.775 -0.092 0.624 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates 7 1.919 1.537 0.378 0.485 0.500 0.333 CB 0.751 ? Z: 6 4.574 1.589 0.524 0.299 1.000 0.400 CB 1.057 Z: 14 16.126 1.983 0.206 0.852 0.923 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 39 23.435 2.087 0.363 0.515 0.895 0.579 CB 1.472 45 residues pruned to eliminate duplicates Z: 8 2.947 1.549 0.256 0.297 0.714 0.429 CB 1.006 Z: 14 11.207 1.835 0.521 0.664 0.846 0.615 CB 1.130 11 residues pruned to eliminate duplicates Z: 17 11.999 1.760 0.618 0.863 0.812 0.625 CB 0.951 17 residues pruned to eliminate duplicates Z: 10 7.316 1.542 0.186 0.753 0.889 0.667 N 1.198 10 residues pruned to eliminate duplicates Z: 27 15.852 1.959 0.474 0.469 0.846 0.577 CB 1.312 28 residues pruned to eliminate duplicates Z: 7 2.576 1.516 0.589 0.553 0.667 0.500 CB 0.622 Z: 7 2.952 1.758 0.124 0.314 0.833 0.333 CB 0.899 Z: 8 8.115 1.642 0.953 0.626 1.000 0.429 CB 0.850 Z: 6 3.243 1.477 -0.155 0.644 1.000 0.400 CB 1.016 Z: 19 20.683 1.833 0.774 0.874 0.889 0.611 CB 1.228 19 residues pruned to eliminate duplicates Z: 11 6.006 1.706 0.656 0.725 0.600 0.400 CB 0.915 Z: 7 2.155 1.533 0.389 0.259 0.667 0.667 CB 0.817 Z: 13 3.428 1.613 0.192 0.230 0.667 0.250 CB 1.059 Z: 8 4.066 1.609 0.220 0.545 0.857 0.571 CB 0.874 Z: 6 4.702 1.295 0.867 0.830 1.000 1.000 CB 0.654 6 residues pruned to eliminate duplicates Z: 9 7.503 1.929 0.273 0.425 0.875 0.500 N 1.335 8 residues pruned to eliminate duplicates Z: 17 7.968 2.023 0.389 0.299 0.750 0.438 CB 1.183 15 residues pruned to eliminate duplicates Z: 6 5.748 1.470 0.606 0.669 0.800 0.400 O 1.165 Z: 6 2.805 1.696 0.103 0.535 0.800 0.800 CB 0.810 6 residues pruned to eliminate duplicates 7 1.893 1.470 0.073 0.455 0.667 0.500 CB 0.769 ? Z: 8 6.892 1.499 0.205 0.818 0.857 0.714 O 1.277 8 residues pruned to eliminate duplicates Z: 6 4.151 1.474 0.066 0.683 0.800 0.600 O 1.249 Z: 17 25.699 1.840 0.888 0.870 0.938 0.625 N 1.440 17 residues pruned to eliminate duplicates Z: 9 6.748 1.631 0.175 0.589 0.875 0.625 CA 1.306 5 residues pruned to eliminate duplicates Z: 11 7.073 1.508 0.540 0.600 0.800 0.400 N 1.093 11 residues pruned to eliminate duplicates Z: 7 6.184 1.522 0.340 0.582 1.000 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 13 4.919 1.458 0.520 0.252 0.917 0.333 N 0.930 9 residues pruned to eliminate duplicates Z: 6 4.535 1.765 0.134 0.656 1.000 0.600 CB 0.877 6 residues pruned to eliminate duplicates Z: 6 2.991 1.476 0.046 0.299 1.000 0.600 O 1.084 Z: 6 2.572 1.326 0.666 0.599 0.600 0.400 CB 0.790 Z: 8 2.979 1.448 0.301 0.265 0.857 0.429 CA 0.911 Z: 7 3.738 1.096 0.572 0.719 0.833 0.667 N 0.872 Z: 9 5.743 1.464 0.564 0.349 1.000 0.250 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 7.108 1.693 0.434 0.573 0.750 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 3.371 1.657 0.156 0.424 1.000 0.500 CB 0.778 Z: 6 7.409 1.432 0.951 0.825 0.800 0.400 CB 1.119 Z: 13 18.949 2.204 0.531 0.695 0.917 0.667 CB 1.479 13 residues pruned to eliminate duplicates Z: 13 4.538 1.654 0.202 0.322 0.667 0.667 CB 1.203 12 residues pruned to eliminate duplicates 6 1.694 1.136 0.451 0.333 0.800 0.400 CB 0.690 ? Z: 6 4.676 1.926 0.069 0.548 1.000 0.600 N 0.969 6 residues pruned to eliminate duplicates Z: 8 6.379 2.030 0.015 0.531 0.857 0.714 CB 1.325 7 1.208 1.575 0.047 0.302 0.500 0.500 CB 0.746 ? Z: 7 3.945 1.537 0.135 0.423 1.000 0.667 N 1.000 7 residues pruned to eliminate duplicates Z: 8 6.250 1.692 0.624 0.570 0.857 0.714 CB 0.937 Z: 20 6.867 1.846 0.513 0.223 0.684 0.263 CB 1.140 20 residues pruned to eliminate duplicates Z: 7 2.724 1.776 -0.037 0.553 0.833 0.667 CB 0.741 7 residues pruned to eliminate duplicates Z: 10 14.432 1.943 0.229 0.869 1.000 0.667 CB 1.472 10 residues pruned to eliminate duplicates Z: 8 5.020 1.803 0.094 0.427 0.714 0.286 N 1.452 8 residues pruned to eliminate duplicates Z: 6 2.442 1.681 0.077 0.678 0.600 0.600 CB 0.854 Z: 8 4.264 1.764 0.119 0.332 0.857 0.714 CB 1.145 Z: 6 5.052 1.829 0.090 0.684 1.000 1.000 CB 0.957 Z: 7 5.684 1.357 0.348 0.750 0.833 0.667 CB 1.218 Z: 7 5.035 1.564 0.536 0.247 1.000 0.333 N 1.145 Z: 9 3.946 1.650 0.103 0.502 0.875 0.500 CB 0.874 Z: 6 3.804 1.279 0.655 0.582 0.800 0.400 CB 0.928 Z: 12 5.758 2.024 0.642 0.677 0.818 0.545 CB 0.542 12 residues pruned to eliminate duplicates Z: 7 2.320 1.440 0.518 0.248 0.667 0.500 CB 0.869 Z: 7 7.081 1.707 0.277 0.755 1.000 0.667 CB 1.056 6 1.422 1.484 -0.015 0.548 0.800 0.400 CB 0.519 ? Z: 8 9.700 1.712 0.877 0.546 0.857 0.857 CB 1.272 7 residues pruned to eliminate duplicates Z: 15 9.934 1.814 0.274 0.565 0.929 0.500 CB 1.162 20 residues pruned to eliminate duplicates Z: 7 5.365 1.767 0.850 0.232 0.667 0.667 N 1.373 Z: 10 5.534 1.821 0.482 0.320 0.889 0.444 CB 0.937 6 residues pruned to eliminate duplicates Z: 9 6.817 1.655 0.751 0.287 0.875 0.500 C 1.208 Z: 9 9.595 1.962 0.225 0.800 0.875 0.375 CB 1.241 9 residues pruned to eliminate duplicates Z: 6 7.176 1.800 0.230 0.792 1.000 0.800 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 3.699 1.606 0.242 0.501 0.600 0.400 CA 1.381 8 1.322 1.272 0.214 0.209 0.714 0.571 N 0.639 ? Z: 7 3.749 1.461 0.522 0.570 0.833 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 8 3.820 1.331 0.307 0.417 1.000 0.714 N 0.905 Z: 39 14.910 2.043 0.413 0.343 0.737 0.342 CB 1.348 52 residues pruned to eliminate duplicates Z: 19 7.691 1.818 0.564 0.256 0.722 0.444 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 3.112 1.507 0.368 0.272 0.714 0.429 N 1.035 Z: 6 3.236 1.376 0.350 0.326 1.000 0.200 CB 0.943 6 residues pruned to eliminate duplicates 6 1.348 1.350 0.511 0.604 0.400 0.400 CB 0.669 ? Z: 11 2.746 1.686 0.558 0.229 0.600 0.400 CB 0.756 7 0.716 1.098 0.378 0.220 0.500 0.333 N 0.537 ? Z: 7 3.785 1.446 0.047 0.763 1.000 0.500 CB 0.808 7 residues pruned to eliminate duplicates Z: 9 8.450 1.739 0.867 0.674 0.875 0.625 CB 0.896 9 residues pruned to eliminate duplicates Z: 6 4.594 1.737 -0.162 0.789 0.800 0.600 CB 1.370 12 residues pruned to eliminate duplicates Z: 8 6.844 1.592 0.189 0.738 1.000 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 10 10.054 1.617 0.504 0.672 0.889 0.444 N 1.323 10 residues pruned to eliminate duplicates Z: 6 4.063 1.516 0.210 0.738 0.800 0.800 O 1.001 Z: 6 3.818 1.498 0.457 0.320 0.800 0.400 O 1.193 Z: 8 12.393 1.738 0.670 0.817 0.857 0.857 N 1.430 8 residues pruned to eliminate duplicates Z: 9 3.779 1.200 0.593 0.490 0.875 0.375 N 0.807 Z: 15 9.167 1.827 0.279 0.496 0.929 0.357 CB 1.134 15 residues pruned to eliminate duplicates Z: 9 4.848 1.801 0.185 0.458 1.000 0.500 CB 0.838 Using tripeptides from previous cycle as seeds Z: 7 4.607 1.345 0.409 0.409 1.000 0.333 N 1.092 6 residues pruned to eliminate duplicates Z: 6 6.321 1.913 0.081 0.605 1.000 0.800 CB 1.237 6 residues pruned to eliminate duplicates Z: 10 8.966 1.840 0.268 0.516 1.000 0.778 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 5.565 1.300 0.585 0.724 1.000 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 9 7.399 1.688 0.489 0.369 0.875 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 7.514 1.921 0.313 0.463 1.000 0.800 CB 1.384 6 residues pruned to eliminate duplicates Z: 6 5.584 1.872 0.133 0.433 1.000 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 12 3.781 1.487 0.219 0.389 0.909 0.545 CB 0.779 10 residues pruned to eliminate duplicates Z: 19 19.064 1.963 0.533 0.837 1.000 0.778 CB 1.117 19 residues pruned to eliminate duplicates Z: 8 6.183 1.978 0.753 0.311 0.571 0.143 CB 1.453 8 residues pruned to eliminate duplicates Z: 13 12.491 1.961 0.795 0.570 0.833 0.583 CB 1.149 16 residues pruned to eliminate duplicates Z: 17 24.539 1.976 0.787 0.820 1.000 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 12 9.982 1.853 0.559 0.753 1.000 0.364 CB 0.831 12 residues pruned to eliminate duplicates Z: 15 18.360 1.975 0.803 0.732 0.929 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 13 17.282 1.897 0.950 0.719 1.000 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 14 9.780 1.725 0.590 0.670 0.846 0.692 CB 0.999 12 residues pruned to eliminate duplicates Z: 14 13.868 1.842 0.826 0.876 0.923 0.615 CB 0.900 20 residues pruned to eliminate duplicates Z: 18 20.264 1.899 0.866 0.813 0.882 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 12 16.219 1.991 0.696 0.816 0.909 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 19 18.740 1.930 0.770 0.741 0.944 0.667 CB 1.103 19 residues pruned to eliminate duplicates Z: 16 17.419 1.788 0.985 0.888 1.000 0.733 CB 0.913 16 residues pruned to eliminate duplicates Z: 20 21.624 1.970 0.721 0.704 1.000 0.579 CB 1.215 21 residues pruned to eliminate duplicates Z: 22 20.066 1.804 0.684 0.866 0.952 0.762 CB 1.108 21 residues pruned to eliminate duplicates Z: 14 13.767 1.833 0.687 0.852 0.846 0.538 CB 1.079 14 residues pruned to eliminate duplicates Z: 8 6.833 1.586 0.439 0.564 0.857 0.571 CB 1.241 6 residues pruned to eliminate duplicates Z: 21 21.817 1.850 0.915 0.846 0.950 0.700 CB 1.077 23 residues pruned to eliminate duplicates Z: 6 7.516 1.590 0.583 0.639 1.000 0.400 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 5.872 1.666 0.383 0.591 0.800 0.400 CB 1.306 6 residues pruned to eliminate duplicates Z: 7 5.244 1.630 0.490 0.385 0.833 0.333 CB 1.195 7 residues pruned to eliminate duplicates Z: 10 5.222 1.641 0.467 0.263 0.889 0.333 N 1.066 6 residues pruned to eliminate duplicates Z: 8 7.736 1.699 0.563 0.405 0.857 0.429 N 1.420 8 residues pruned to eliminate duplicates Z: 6 3.839 1.868 0.180 0.349 0.800 0.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 15 8.907 1.823 0.174 0.594 0.857 0.357 CB 1.185 15 residues pruned to eliminate duplicates Z: 15 9.643 1.823 0.340 0.515 0.929 0.214 CB 1.119 15 residues pruned to eliminate duplicates Z: 12 7.092 1.866 0.259 0.412 0.909 0.182 CB 1.098 12 residues pruned to eliminate duplicates Z: 15 10.507 1.836 0.300 0.518 1.000 0.286 CB 1.156 15 residues pruned to eliminate duplicates Z: 16 8.670 1.753 0.379 0.463 0.867 0.267 CB 1.110 16 residues pruned to eliminate duplicates Z: 16 8.633 1.789 0.212 0.594 0.867 0.333 CB 1.084 16 residues pruned to eliminate duplicates Z: 14 9.350 1.848 0.284 0.525 0.923 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 8 10.232 1.883 0.115 0.678 1.000 0.571 CB 1.564 8 residues pruned to eliminate duplicates Z: 10 7.777 1.802 0.542 0.451 0.778 0.222 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 8.461 1.685 0.526 0.628 0.800 0.500 N 1.153 11 residues pruned to eliminate duplicates Z: 13 12.941 1.952 0.449 0.540 0.917 0.333 CB 1.385 12 residues pruned to eliminate duplicates Z: 9 9.776 1.897 0.535 0.661 0.875 0.375 N 1.169 9 residues pruned to eliminate duplicates Z: 10 9.020 1.963 0.432 0.626 0.778 0.444 CB 1.221 10 residues pruned to eliminate duplicates Z: 14 12.973 1.977 0.368 0.597 0.923 0.462 CB 1.315 13 residues pruned to eliminate duplicates Z: 9 13.508 1.990 0.224 0.819 1.000 0.750 CB 1.487 9 residues pruned to eliminate duplicates Z: 9 3.481 1.866 0.135 0.294 0.875 0.375 CB 0.836 7 residues pruned to eliminate duplicates Z: 13 10.859 1.997 0.215 0.655 0.917 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 13.578 2.018 0.339 0.530 1.000 0.500 CB 1.409 14 residues pruned to eliminate duplicates Z: 6 6.997 1.792 0.908 0.618 0.800 0.600 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 5.692 1.813 0.649 0.569 0.800 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 8 5.194 1.707 0.364 0.549 0.857 0.571 CB 0.938 7 residues pruned to eliminate duplicates Z: 18 14.623 1.732 0.731 0.826 0.882 0.647 CB 1.012 28 residues pruned to eliminate duplicates Z: 11 15.569 1.890 0.632 0.852 0.900 0.700 CB 1.312 11 residues pruned to eliminate duplicates Z: 13 11.579 1.860 0.578 0.681 0.917 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 5.978 2.022 -0.012 0.602 0.800 0.600 CB 1.518 6 residues pruned to eliminate duplicates Z: 6 11.041 2.057 0.765 0.621 1.000 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 11 7.550 1.884 0.385 0.570 0.800 0.600 CB 1.069 11 residues pruned to eliminate duplicates Z: 13 6.552 1.582 0.396 0.396 0.750 0.417 CB 1.274 13 residues pruned to eliminate duplicates Z: 18 12.478 1.772 0.247 0.612 0.941 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 11 12.273 1.848 0.355 0.709 0.900 0.400 CB 1.424 11 residues pruned to eliminate duplicates Z: 14 10.341 1.737 0.532 0.548 0.769 0.385 N 1.338 12 residues pruned to eliminate duplicates Z: 12 15.601 1.846 0.805 0.837 0.909 0.545 CB 1.161 15 residues pruned to eliminate duplicates Z: 16 13.758 1.725 0.798 0.746 0.867 0.400 CB 1.061 16 residues pruned to eliminate duplicates Z: 13 10.146 1.833 0.530 0.535 0.750 0.500 N 1.346 13 residues pruned to eliminate duplicates Z: 15 6.197 1.582 0.365 0.371 0.929 0.429 N 0.948 15 residues pruned to eliminate duplicates Z: 11 4.590 1.582 0.391 0.342 0.900 0.400 CB 0.871 11 residues pruned to eliminate duplicates Z: 8 11.366 1.771 0.370 0.848 1.000 0.857 CB 1.314 8 residues pruned to eliminate duplicates Z: 19 13.367 1.769 0.176 0.817 0.944 0.722 CB 1.218 19 residues pruned to eliminate duplicates Z: 9 7.928 1.704 0.017 0.693 1.000 0.750 N 1.356 9 residues pruned to eliminate duplicates Z: 10 7.502 1.650 0.293 0.616 0.889 0.333 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 9.285 1.694 0.497 0.824 0.875 0.875 N 1.117 9 residues pruned to eliminate duplicates Z: 11 5.249 1.541 0.274 0.474 0.900 0.500 CB 0.964 11 residues pruned to eliminate duplicates Z: 24 11.978 1.598 0.377 0.709 0.913 0.609 CB 1.028 24 residues pruned to eliminate duplicates Z: 17 8.378 1.734 0.365 0.767 0.938 0.625 CB 0.745 17 residues pruned to eliminate duplicates Z: 16 9.753 1.797 0.149 0.808 1.000 0.800 CB 0.932 16 residues pruned to eliminate duplicates Z: 16 10.148 1.719 0.516 0.675 0.800 0.467 CB 1.069 16 residues pruned to eliminate duplicates Z: 19 12.079 1.783 0.256 0.741 0.944 0.778 CB 1.085 19 residues pruned to eliminate duplicates Z: 14 11.219 1.862 0.297 0.795 1.000 0.692 CB 0.994 14 residues pruned to eliminate duplicates Z: 11 9.688 1.810 0.338 0.749 1.000 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 12 9.051 1.814 0.428 0.611 0.909 0.455 CB 1.042 12 residues pruned to eliminate duplicates Z: 17 11.121 1.767 0.359 0.817 1.000 0.688 CB 0.879 17 residues pruned to eliminate duplicates Z: 17 14.079 1.717 0.667 0.736 0.938 0.438 CB 1.062 29 residues pruned to eliminate duplicates Z: 23 14.135 1.683 0.628 0.813 0.864 0.636 CB 0.970 23 residues pruned to eliminate duplicates Z: 24 17.939 1.755 0.736 0.777 0.913 0.522 CB 1.053 24 residues pruned to eliminate duplicates Z: 15 10.644 1.719 0.843 0.578 0.714 0.286 CB 1.165 15 residues pruned to eliminate duplicates Z: 7 4.389 1.626 0.892 0.687 0.667 0.500 N 0.736 7 residues pruned to eliminate duplicates Z: 8 4.156 1.561 0.575 0.440 0.714 0.286 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 3.597 1.712 0.854 0.187 0.714 0.286 CB 0.873 8 residues pruned to eliminate duplicates Z: 8 5.159 1.614 0.672 0.462 0.714 0.429 N 1.052 8 residues pruned to eliminate duplicates Z: 8 4.503 1.583 0.324 0.445 0.857 0.429 CB 1.002 8 residues pruned to eliminate duplicates Z: 6 2.785 1.574 0.325 0.583 0.800 0.400 CB 0.689 6 residues pruned to eliminate duplicates Z: 9 2.835 1.623 0.330 0.492 0.625 0.375 CB 0.749 9 residues pruned to eliminate duplicates Z: 6 8.709 1.784 0.749 0.587 1.000 0.200 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 7.901 1.653 0.544 0.691 0.857 0.286 CB 1.146 8 residues pruned to eliminate duplicates Z: 7 13.651 1.991 0.843 0.844 1.000 1.000 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 11.301 1.781 1.032 0.797 1.000 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 10 7.462 1.767 0.444 0.500 1.000 0.556 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 8.662 1.810 0.549 0.612 1.000 0.875 CB 0.982 9 residues pruned to eliminate duplicates Z: 9 5.436 1.771 0.459 0.658 1.000 0.750 CB 0.642 9 residues pruned to eliminate duplicates Z: 9 6.535 1.654 0.256 0.611 0.875 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 4.176 1.767 0.552 0.738 0.833 0.667 CB 0.603 7 residues pruned to eliminate duplicates Z: 9 5.866 1.581 0.645 0.496 0.750 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 8 6.384 1.709 0.634 0.794 0.857 0.571 CB 0.779 12 residues pruned to eliminate duplicates Z: 10 6.200 1.525 0.512 0.824 0.889 0.667 CB 0.762 10 residues pruned to eliminate duplicates Z: 9 3.751 1.546 0.306 0.680 0.750 0.625 CB 0.742 9 residues pruned to eliminate duplicates Z: 12 6.296 1.515 0.765 0.652 0.727 0.364 CB 0.847 12 residues pruned to eliminate duplicates Z: 15 4.884 1.688 0.250 0.335 0.643 0.429 N 1.153 15 residues pruned to eliminate duplicates Z: 9 8.316 1.783 0.302 0.546 0.875 0.500 N 1.384 10 residues pruned to eliminate duplicates Z: 11 10.949 1.637 0.467 0.724 1.000 0.700 N 1.178 10 residues pruned to eliminate duplicates Z: 9 11.223 1.703 0.421 0.715 1.000 0.750 CB 1.350 9 residues pruned to eliminate duplicates Z: 11 6.773 1.572 0.350 0.623 0.900 0.600 CB 0.999 11 residues pruned to eliminate duplicates Z: 12 10.488 1.714 0.368 0.612 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 10 6.886 1.605 0.333 0.632 0.889 0.444 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 3.303 1.674 0.362 0.568 0.600 0.400 CB 1.010 Z: 16 16.838 1.865 0.379 0.829 0.867 0.667 N 1.467 16 residues pruned to eliminate duplicates Z: 8 6.021 1.970 0.405 0.616 0.857 0.714 CB 0.860 Z: 16 19.153 1.956 0.311 0.856 1.000 0.733 CB 1.422 24 residues pruned to eliminate duplicates Z: 12 15.000 2.029 0.237 0.777 1.000 0.727 CB 1.411 12 residues pruned to eliminate duplicates Z: 17 17.844 1.888 0.429 0.837 0.938 0.812 CB 1.320 17 residues pruned to eliminate duplicates Z: 11 18.665 2.104 0.397 0.802 1.000 0.500 CB 1.543 11 residues pruned to eliminate duplicates Z: 8 15.602 1.912 0.707 0.804 0.857 0.571 N 1.617 8 residues pruned to eliminate duplicates Z: 8 8.150 1.958 0.528 0.665 0.714 0.571 N 1.238 8 residues pruned to eliminate duplicates Z: 17 15.876 1.861 0.405 0.709 0.875 0.438 N 1.435 15 residues pruned to eliminate duplicates Z: 15 21.048 1.950 0.470 0.886 0.929 0.571 CB 1.525 15 residues pruned to eliminate duplicates Z: 17 15.246 1.850 0.190 0.782 0.938 0.562 CB 1.440 17 residues pruned to eliminate duplicates Z: 13 6.173 1.827 0.524 0.198 0.667 0.417 CB 1.377 13 residues pruned to eliminate duplicates Z: 8 4.332 1.767 0.284 0.166 0.714 0.429 O 1.516 9 residues pruned to eliminate duplicates Z: 7 4.504 1.714 0.297 0.467 0.833 0.333 CB 1.026 7 residues pruned to eliminate duplicates Z: 25 18.667 2.101 0.462 0.477 0.875 0.583 CB 1.451 25 residues pruned to eliminate duplicates Z: 24 19.486 2.118 0.443 0.524 0.913 0.522 CB 1.421 24 residues pruned to eliminate duplicates Z: 26 20.764 2.043 0.693 0.497 0.840 0.520 CB 1.433 25 residues pruned to eliminate duplicates Z: 13 30.135 2.230 0.831 0.698 1.000 0.667 CB 1.779 14 residues pruned to eliminate duplicates Z: 11 25.450 2.327 0.592 0.751 1.000 0.800 CB 1.737 11 residues pruned to eliminate duplicates Z: 24 24.395 2.136 0.715 0.502 0.913 0.391 CB 1.517 24 residues pruned to eliminate duplicates Z: 25 19.467 2.054 0.532 0.519 0.875 0.500 CB 1.416 25 residues pruned to eliminate duplicates Z: 15 28.641 2.286 1.098 0.670 0.929 0.571 CB 1.469 14 residues pruned to eliminate duplicates Z: 10 25.149 2.117 1.037 0.830 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 10 26.011 2.212 0.891 0.810 1.000 0.556 CB 1.582 10 residues pruned to eliminate duplicates Z: 23 23.536 2.152 0.573 0.551 0.909 0.455 CB 1.552 23 residues pruned to eliminate duplicates Z: 27 19.096 2.034 0.540 0.543 0.885 0.500 CB 1.296 27 residues pruned to eliminate duplicates Z: 22 11.063 1.994 0.656 0.316 0.714 0.238 CB 1.253 22 residues pruned to eliminate duplicates Z: 20 18.646 2.059 0.718 0.595 0.789 0.579 CB 1.399 20 residues pruned to eliminate duplicates Z: 23 9.584 1.650 0.551 0.410 0.818 0.364 N 1.072 23 residues pruned to eliminate duplicates Z: 13 10.196 1.927 0.339 0.438 0.833 0.667 CB 1.458 13 residues pruned to eliminate duplicates Z: 6 3.976 1.473 0.676 0.468 0.800 0.600 O 0.929 6 residues pruned to eliminate duplicates Z: 17 11.574 1.822 0.684 0.433 0.750 0.562 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 13.656 1.947 0.192 0.770 0.923 0.692 CA 1.392 14 residues pruned to eliminate duplicates Z: 19 6.322 1.873 0.151 0.380 0.611 0.333 N 1.285 19 residues pruned to eliminate duplicates Z: 6 3.642 1.914 -0.150 0.366 0.800 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 10 17.321 2.073 0.348 0.908 1.000 1.000 CB 1.467 10 residues pruned to eliminate duplicates Z: 12 9.130 1.838 0.195 0.667 0.818 0.545 N 1.313 12 residues pruned to eliminate duplicates Z: 41 19.387 1.939 0.362 0.504 0.850 0.575 CB 1.359 41 residues pruned to eliminate duplicates Z: 34 23.394 1.996 0.456 0.572 0.939 0.606 CB 1.392 34 residues pruned to eliminate duplicates Z: 12 21.444 1.948 0.624 0.865 1.000 0.727 N 1.498 12 residues pruned to eliminate duplicates Z: 14 17.813 1.927 0.479 0.786 0.923 0.692 CA 1.461 14 residues pruned to eliminate duplicates Z: 28 15.727 1.974 0.218 0.510 0.852 0.481 CB 1.463 28 residues pruned to eliminate duplicates Z: 44 26.164 1.980 0.465 0.579 0.930 0.674 CB 1.371 46 residues pruned to eliminate duplicates Z: 11 17.933 2.072 0.328 0.868 1.000 0.800 CB 1.507 11 residues pruned to eliminate duplicates Z: 40 18.850 1.935 0.324 0.546 0.897 0.615 CB 1.255 40 residues pruned to eliminate duplicates Z: 29 14.575 1.921 0.333 0.500 0.857 0.536 CB 1.255 29 residues pruned to eliminate duplicates Z: 25 14.392 1.872 0.453 0.474 0.958 0.708 CB 1.158 25 residues pruned to eliminate duplicates Z: 36 19.736 1.972 0.383 0.554 0.886 0.543 CB 1.310 36 residues pruned to eliminate duplicates Z: 14 12.588 2.068 0.504 0.323 0.846 0.462 CB 1.611 14 residues pruned to eliminate duplicates Z: 22 19.553 1.958 0.603 0.496 0.952 0.619 CB 1.433 22 residues pruned to eliminate duplicates Z: 23 16.617 1.955 0.472 0.532 0.955 0.682 CB 1.250 23 residues pruned to eliminate duplicates Z: 22 14.836 1.989 0.466 0.462 0.905 0.667 CB 1.276 22 residues pruned to eliminate duplicates Z: 29 15.074 1.936 0.584 0.512 0.857 0.607 CB 1.070 29 residues pruned to eliminate duplicates Z: 21 19.278 2.018 0.650 0.523 0.950 0.700 CB 1.332 21 residues pruned to eliminate duplicates Z: 23 15.573 1.937 0.424 0.497 0.955 0.636 CB 1.264 23 residues pruned to eliminate duplicates Z: 45 23.424 1.954 0.471 0.555 0.909 0.636 CB 1.280 45 residues pruned to eliminate duplicates Z: 23 16.225 1.943 0.548 0.470 0.955 0.636 CB 1.242 23 residues pruned to eliminate duplicates Z: 35 23.749 1.990 0.506 0.571 0.912 0.588 CB 1.392 35 residues pruned to eliminate duplicates Z: 22 16.576 1.954 0.513 0.458 0.952 0.619 CB 1.341 22 residues pruned to eliminate duplicates Z: 6 4.707 1.945 0.241 0.391 0.800 0.800 CB 1.223 6 residues pruned to eliminate duplicates Z: 14 12.082 2.045 0.401 0.573 0.923 0.385 CB 1.181 14 residues pruned to eliminate duplicates Z: 18 8.428 1.995 0.210 0.474 0.824 0.294 CB 1.055 26 residues pruned to eliminate duplicates Z: 9 9.328 1.892 0.614 0.698 0.750 0.250 CB 1.202 9 residues pruned to eliminate duplicates Z: 13 10.774 2.012 0.395 0.626 0.833 0.417 CB 1.180 13 residues pruned to eliminate duplicates Z: 13 10.114 2.019 0.265 0.656 0.833 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 14 10.642 2.021 0.386 0.602 0.846 0.462 CB 1.130 14 residues pruned to eliminate duplicates Z: 13 9.820 2.036 0.293 0.628 0.833 0.500 CB 1.146 13 residues pruned to eliminate duplicates Z: 18 10.753 1.931 0.356 0.543 0.882 0.412 CB 1.083 18 residues pruned to eliminate duplicates Z: 18 11.936 2.027 0.290 0.587 0.941 0.588 CB 1.082 18 residues pruned to eliminate duplicates Z: 17 12.855 1.991 0.384 0.533 1.000 0.562 CB 1.128 17 residues pruned to eliminate duplicates Z: 8 5.093 1.562 0.564 0.470 0.714 0.429 CB 1.137 4 residues pruned to eliminate duplicates Z: 19 20.911 2.065 0.284 0.793 0.944 0.833 CB 1.522 19 residues pruned to eliminate duplicates Z: 47 17.447 1.977 0.281 0.516 0.826 0.457 CB 1.210 56 residues pruned to eliminate duplicates Z: 18 20.143 2.024 0.181 0.862 1.000 0.706 CB 1.500 18 residues pruned to eliminate duplicates Z: 24 25.631 2.197 0.335 0.720 0.957 0.696 CB 1.562 24 residues pruned to eliminate duplicates Z: 29 26.232 2.178 0.389 0.653 0.929 0.643 CB 1.529 29 residues pruned to eliminate duplicates Z: 28 19.269 2.086 0.294 0.610 0.889 0.481 CB 1.392 28 residues pruned to eliminate duplicates Z: 26 26.177 2.183 0.341 0.698 0.960 0.520 CB 1.555 26 residues pruned to eliminate duplicates Z: 39 23.637 2.159 0.349 0.517 0.868 0.474 CB 1.490 39 residues pruned to eliminate duplicates Z: 40 22.317 2.098 0.521 0.472 0.769 0.436 CB 1.498 40 residues pruned to eliminate duplicates Z: 31 17.178 2.124 0.456 0.401 0.800 0.433 CB 1.407 31 residues pruned to eliminate duplicates Z: 27 23.695 2.216 0.346 0.627 0.923 0.462 CB 1.498 27 residues pruned to eliminate duplicates Z: 26 25.817 2.165 0.473 0.664 0.960 0.480 CB 1.449 26 residues pruned to eliminate duplicates Z: 31 21.207 2.120 0.379 0.598 0.833 0.500 CB 1.447 31 residues pruned to eliminate duplicates Z: 47 23.628 2.049 0.352 0.546 0.891 0.587 CB 1.349 47 residues pruned to eliminate duplicates Z: 52 21.646 2.072 0.330 0.506 0.784 0.451 CB 1.395 52 residues pruned to eliminate duplicates Z: 35 19.994 2.114 0.250 0.559 0.882 0.441 CB 1.389 35 residues pruned to eliminate duplicates Z: 40 23.781 2.179 0.435 0.494 0.846 0.436 CB 1.448 40 residues pruned to eliminate duplicates Z: 30 15.924 2.107 0.251 0.572 0.759 0.483 CB 1.379 30 residues pruned to eliminate duplicates Z: 14 8.705 2.154 0.067 0.498 0.846 0.231 CB 1.244 14 residues pruned to eliminate duplicates Z: 43 23.009 2.145 0.412 0.486 0.810 0.571 CB 1.469 43 residues pruned to eliminate duplicates Z: 10 7.430 2.087 0.380 0.470 0.778 0.444 CB 1.140 10 residues pruned to eliminate duplicates Z: 32 24.750 2.149 0.462 0.593 0.903 0.484 CB 1.434 32 residues pruned to eliminate duplicates Z: 36 20.765 2.215 0.336 0.499 0.857 0.457 CB 1.385 36 residues pruned to eliminate duplicates Z: 35 19.961 2.204 0.365 0.518 0.794 0.529 CB 1.407 35 residues pruned to eliminate duplicates Z: 22 11.964 2.183 0.354 0.284 0.762 0.286 CB 1.478 22 residues pruned to eliminate duplicates Z: 36 19.933 2.243 0.384 0.509 0.771 0.400 CB 1.395 36 residues pruned to eliminate duplicates Z: 31 15.011 2.140 0.245 0.386 0.900 0.267 CB 1.290 31 residues pruned to eliminate duplicates Z: 39 17.630 2.124 0.397 0.397 0.816 0.211 CB 1.317 39 residues pruned to eliminate duplicates Z: 33 24.505 2.252 0.318 0.614 0.875 0.594 CB 1.497 33 residues pruned to eliminate duplicates Z: 12 6.103 2.141 0.211 0.170 0.818 0.364 CB 1.294 12 residues pruned to eliminate duplicates Z: 9 5.784 2.363 0.122 0.266 0.750 0.250 CB 1.341 9 residues pruned to eliminate duplicates Z: 43 17.096 2.113 0.416 0.379 0.714 0.357 CB 1.404 43 residues pruned to eliminate duplicates Z: 39 22.238 2.175 0.352 0.510 0.816 0.553 CB 1.489 39 residues pruned to eliminate duplicates Z: 50 24.156 2.117 0.438 0.480 0.837 0.429 CB 1.383 50 residues pruned to eliminate duplicates Z: 22 19.653 2.250 0.563 0.505 0.905 0.476 CB 1.342 22 residues pruned to eliminate duplicates Z: 34 20.000 2.178 0.477 0.467 0.818 0.394 CB 1.367 35 residues pruned to eliminate duplicates Z: 14 30.785 2.181 0.903 0.788 1.000 0.846 CB 1.597 14 residues pruned to eliminate duplicates Z: 15 25.495 2.041 0.762 0.819 1.000 0.857 CB 1.437 15 residues pruned to eliminate duplicates Z: 71 28.260 2.115 0.415 0.500 0.857 0.500 CB 1.317 71 residues pruned to eliminate duplicates Z: 46 19.987 2.177 0.312 0.433 0.756 0.444 CB 1.480 46 residues pruned to eliminate duplicates Z: 33 16.933 2.169 0.423 0.427 0.812 0.469 CB 1.287 33 residues pruned to eliminate duplicates Z: 11 14.364 2.089 0.491 0.498 0.900 0.500 CB 1.624 11 residues pruned to eliminate duplicates Z: 9 22.281 2.228 0.877 0.580 1.000 0.625 N 1.744 9 residues pruned to eliminate duplicates Z: 15 19.204 2.031 0.567 0.661 0.929 0.500 CB 1.496 15 residues pruned to eliminate duplicates Z: 51 28.475 2.169 0.443 0.554 0.880 0.520 CB 1.387 51 residues pruned to eliminate duplicates Z: 12 21.040 2.262 0.616 0.690 0.909 0.545 CB 1.605 12 residues pruned to eliminate duplicates Z: 8 5.585 1.930 0.295 0.353 0.857 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 6 4.867 1.885 0.150 0.422 1.000 0.200 CB 1.090 6 residues pruned to eliminate duplicates Z: 12 6.135 1.826 0.233 0.320 0.909 0.545 CB 1.102 10 residues pruned to eliminate duplicates Z: 8 10.059 1.904 0.637 0.571 1.000 0.714 CB 1.138 12 residues pruned to eliminate duplicates Z: 7 5.618 1.812 0.697 0.541 0.833 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 11 7.551 1.869 0.472 0.419 0.800 0.500 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 10.896 1.726 0.491 0.742 0.875 0.500 N 1.377 9 residues pruned to eliminate duplicates Z: 9 10.640 1.757 0.507 0.800 0.875 0.750 N 1.249 8 residues pruned to eliminate duplicates Z: 11 10.132 1.642 0.315 0.840 1.000 0.800 CB 1.107 10 residues pruned to eliminate duplicates Z: 12 7.091 1.507 0.378 0.701 0.818 0.455 O 1.048 12 residues pruned to eliminate duplicates Z: 10 8.407 1.710 0.386 0.725 0.889 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 11 10.115 1.703 0.511 0.582 0.900 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 11 9.386 1.595 0.578 0.748 0.800 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 10.436 1.606 0.561 0.795 0.889 0.667 N 1.206 9 residues pruned to eliminate duplicates Z: 13 9.161 1.564 0.485 0.746 0.833 0.417 CB 1.097 13 residues pruned to eliminate duplicates Z: 17 10.312 1.630 0.223 0.741 0.938 0.250 CB 1.112 12 residues pruned to eliminate duplicates Z: 14 10.323 1.626 0.421 0.708 0.923 0.385 CB 1.111 14 residues pruned to eliminate duplicates Z: 16 9.943 1.655 0.239 0.715 0.867 0.267 N 1.189 16 residues pruned to eliminate duplicates Z: 17 7.841 1.621 0.274 0.528 0.750 0.500 N 1.231 17 residues pruned to eliminate duplicates Z: 19 11.672 1.617 0.417 0.754 0.944 0.444 CB 1.014 19 residues pruned to eliminate duplicates Z: 16 8.181 1.662 0.165 0.657 0.800 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 17 13.085 2.048 0.361 0.362 0.938 0.250 N 1.451 17 residues pruned to eliminate duplicates Z: 15 15.881 2.115 0.480 0.422 0.929 0.500 CB 1.584 17 residues pruned to eliminate duplicates Z: 6 9.876 1.982 0.837 0.354 1.000 0.400 CA 1.421 6 residues pruned to eliminate duplicates Z: 16 17.059 2.113 0.417 0.398 1.000 0.600 N 1.638 15 residues pruned to eliminate duplicates Z: 7 6.582 1.752 0.574 0.444 0.833 0.333 N 1.239 7 residues pruned to eliminate duplicates Z: 18 14.752 2.068 0.335 0.444 0.941 0.529 N 1.458 18 residues pruned to eliminate duplicates Z: 23 12.484 1.894 0.282 0.316 0.909 0.455 CB 1.477 23 residues pruned to eliminate duplicates Z: 17 16.253 2.076 0.444 0.402 1.000 0.438 N 1.503 16 residues pruned to eliminate duplicates Z: 6 5.608 1.450 0.797 0.385 1.000 0.400 O 1.087 6 residues pruned to eliminate duplicates Z: 18 14.557 2.077 0.298 0.437 0.941 0.588 N 1.485 17 residues pruned to eliminate duplicates Z: 11 12.532 1.933 0.428 0.788 0.900 0.700 CB 1.238 14 residues pruned to eliminate duplicates Z: 9 11.266 2.125 0.337 0.819 1.000 0.750 CB 1.063 9 residues pruned to eliminate duplicates Z: 21 10.709 1.722 0.630 0.409 0.850 0.350 CB 1.105 11 residues pruned to eliminate duplicates Z: 8 9.978 1.949 0.627 0.851 1.000 1.000 CB 0.880 8 residues pruned to eliminate duplicates Z: 14 13.652 2.003 0.669 0.538 0.923 0.462 CB 1.183 16 residues pruned to eliminate duplicates Z: 10 9.439 1.758 0.616 0.878 1.000 0.889 CB 0.804 10 residues pruned to eliminate duplicates Z: 10 9.836 2.019 0.562 0.593 1.000 0.667 CB 0.951 10 residues pruned to eliminate duplicates Z: 8 11.306 2.185 0.416 0.885 1.000 1.000 CB 0.998 8 residues pruned to eliminate duplicates Z: 14 14.540 1.902 0.511 0.660 0.923 0.308 CB 1.310 14 residues pruned to eliminate duplicates Z: 18 10.034 1.916 0.240 0.563 0.765 0.412 CB 1.260 18 residues pruned to eliminate duplicates Z: 13 7.974 1.756 0.556 0.531 0.667 0.417 N 1.225 12 residues pruned to eliminate duplicates Z: 21 28.599 1.986 0.625 0.861 1.000 0.600 CB 1.456 21 residues pruned to eliminate duplicates Z: 18 27.872 1.994 0.582 0.863 1.000 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 13 7.960 1.749 0.366 0.527 0.833 0.583 N 1.123 13 residues pruned to eliminate duplicates Z: 20 19.047 1.940 0.599 0.692 0.895 0.526 N 1.321 20 residues pruned to eliminate duplicates Z: 14 24.501 2.068 0.673 0.840 1.000 0.538 CB 1.466 14 residues pruned to eliminate duplicates Z: 15 21.992 2.032 0.484 0.745 1.000 0.429 CB 1.567 15 residues pruned to eliminate duplicates Z: 16 18.841 1.915 0.793 0.706 0.867 0.733 CB 1.355 16 residues pruned to eliminate duplicates Z: 10 12.365 1.957 0.416 0.595 0.889 0.444 N 1.529 10 residues pruned to eliminate duplicates Z: 14 16.355 1.974 0.632 0.621 0.923 0.308 CB 1.361 14 residues pruned to eliminate duplicates Z: 12 13.216 2.037 0.640 0.556 0.818 0.455 N 1.380 12 residues pruned to eliminate duplicates Z: 10 11.384 1.891 0.642 0.552 0.889 0.444 N 1.307 10 residues pruned to eliminate duplicates Z: 11 19.126 2.033 0.682 0.665 1.000 0.700 CB 1.518 11 residues pruned to eliminate duplicates Z: 14 23.477 2.092 0.945 0.726 0.923 0.462 CB 1.414 14 residues pruned to eliminate duplicates Z: 14 23.287 2.050 0.752 0.867 1.000 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 18 25.161 2.011 1.050 0.831 0.941 0.353 CB 1.182 18 residues pruned to eliminate duplicates 410 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 10 D: 21 E: 28 F: 14 G: 19 H: 25 I: 8 J: 8 K: 12 L: 10 M: 15 N: 26 O: 44 P: 71 Q: 9 R: 17 S: 18 T: 13 U: 21 CC for partial structure against native data = 20.96 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.556, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.706, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.694, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3286 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.190 1.852 0.785 0.493 1.000 0.875 CB 0.774 B: 21 20.812 1.987 0.522 0.798 0.950 0.600 CB 1.248 C: 25 13.669 1.935 0.442 0.427 0.833 0.542 CB 1.294 D: 17 23.581 1.995 0.512 0.900 0.938 0.750 N 1.489 E: 12 10.717 1.785 0.067 0.831 1.000 0.636 CB 1.274 F: 10 7.096 1.965 0.121 0.677 0.778 0.667 CB 1.173 G: 10 22.848 2.151 0.812 0.786 1.000 0.667 CB 1.519 H: 28 11.667 1.855 0.485 0.398 0.778 0.481 CB 1.167 28 residues pruned to eliminate duplicates I: 13 9.875 1.957 0.230 0.625 0.833 0.583 CB 1.263 10 residues pruned to eliminate duplicates J: 15 23.463 1.990 0.701 0.767 0.929 0.643 CB 1.575 13 residues pruned to eliminate duplicates K: 14 25.903 2.121 0.641 0.738 1.000 0.769 CB 1.667 15 residues pruned to eliminate duplicates L: 18 21.638 1.870 0.578 0.840 1.000 0.824 CB 1.327 M: 9 6.250 1.733 0.678 0.429 0.875 0.625 CB 0.935 N: 18 13.183 2.014 0.472 0.405 0.882 0.529 CB 1.351 9 residues pruned to eliminate duplicates O: 10 7.240 1.821 0.523 0.842 0.889 0.889 CB 0.730 P: 7 3.563 1.766 -0.300 0.798 0.833 0.333 CB 1.088 Q: 12 9.486 1.834 0.312 0.758 0.727 0.636 CB 1.299 10 residues pruned to eliminate duplicates R: 17 25.154 2.070 0.543 0.843 0.938 0.750 CB 1.563 16 residues pruned to eliminate duplicates S: 13 10.734 2.056 0.613 0.384 0.833 0.500 CB 1.269 12 residues pruned to eliminate duplicates T: 10 11.579 1.968 0.217 0.850 0.889 0.667 CB 1.343 6 residues pruned to eliminate duplicates U: 14 22.337 2.038 1.002 0.815 1.000 0.615 CB 1.154 14 residues pruned to eliminate duplicates V: 11 14.462 1.923 0.398 0.800 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates W: 17 16.524 1.887 0.564 0.896 1.000 0.938 CB 1.003 17 residues pruned to eliminate duplicates X: 13 18.308 1.920 0.412 0.891 1.000 0.833 CB 1.401 14 residues pruned to eliminate duplicates Y: 18 19.884 1.992 0.263 0.853 1.000 0.824 CB 1.416 18 residues pruned to eliminate duplicates Z: 6 5.118 1.713 0.114 0.826 1.000 1.000 CB 0.905 Z: 7 6.330 1.968 0.500 0.441 0.667 0.500 CB 1.396 Z: 6 8.028 1.517 0.679 0.755 0.800 0.600 CA 1.403 6 residues pruned to eliminate duplicates Z: 6 2.974 1.523 0.251 0.419 0.800 0.400 N 0.950 Z: 17 14.072 2.102 0.262 0.412 0.938 0.562 CB 1.552 17 residues pruned to eliminate duplicates Z: 19 10.620 1.976 0.305 0.291 0.889 0.500 CB 1.380 Z: 18 13.363 1.964 0.376 0.406 0.882 0.412 N 1.501 19 residues pruned to eliminate duplicates Z: 18 13.868 1.763 0.607 0.874 0.941 0.529 CB 0.918 Z: 10 8.912 1.849 0.347 0.564 1.000 0.778 CB 1.121 Z: 7 7.475 1.660 0.437 0.680 1.000 0.833 N 1.084 7 residues pruned to eliminate duplicates Z: 6 4.046 1.473 0.992 0.411 0.600 0.400 CB 1.128 Z: 11 13.505 2.022 0.647 0.749 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 7 4.009 1.592 0.002 0.737 0.833 0.667 CB 0.995 Z: 12 17.959 2.070 0.508 0.779 1.000 0.636 CB 1.357 11 residues pruned to eliminate duplicates 6 1.979 2.106 -0.333 0.267 0.800 0.400 CB 1.027 ? Z: 11 15.152 2.065 0.496 0.757 1.000 0.700 CB 1.234 11 residues pruned to eliminate duplicates Z: 7 5.688 1.800 0.458 0.687 0.833 0.500 CB 0.895 Z: 8 3.930 1.704 0.161 0.511 0.857 0.429 CB 0.867 Z: 14 13.438 1.793 0.340 0.817 0.923 0.769 CB 1.276 11 residues pruned to eliminate duplicates Z: 10 12.426 1.764 0.716 0.827 1.000 0.889 CB 1.031 7 residues pruned to eliminate duplicates Z: 19 8.661 1.791 0.459 0.342 0.778 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 18 24.431 1.983 0.523 0.869 1.000 0.765 CB 1.433 19 residues pruned to eliminate duplicates Z: 8 5.752 1.542 0.456 0.721 0.714 0.714 N 1.110 8 residues pruned to eliminate duplicates Z: 11 13.286 2.059 0.610 0.795 1.000 0.500 CB 0.978 11 residues pruned to eliminate duplicates Z: 19 18.701 1.932 0.597 0.447 1.000 0.278 CB 1.508 16 residues pruned to eliminate duplicates Z: 7 5.235 1.732 0.002 0.527 1.000 0.667 O 1.199 Z: 17 20.351 1.936 0.381 0.886 1.000 0.875 CB 1.373 17 residues pruned to eliminate duplicates Z: 7 4.265 1.767 0.250 0.281 0.667 0.167 O 1.514 Z: 12 5.167 1.691 0.390 0.297 0.727 0.364 CB 1.144 Z: 9 7.254 1.839 0.177 0.846 1.000 0.875 CB 0.880 6 residues pruned to eliminate duplicates Z: 20 10.240 1.641 0.184 0.844 0.947 0.684 CB 0.949 17 residues pruned to eliminate duplicates 7 0.452 1.720 0.430 0.847 0.833 0.833 CB 0.067 ? Z: 15 11.014 1.783 0.248 0.747 0.857 0.714 CB 1.238 12 residues pruned to eliminate duplicates Z: 16 15.513 1.849 0.661 0.859 1.000 0.600 CB 0.959 16 residues pruned to eliminate duplicates Z: 25 7.658 1.908 0.227 0.345 0.667 0.417 CB 1.184 25 residues pruned to eliminate duplicates Z: 9 11.197 1.658 0.474 0.741 0.875 0.500 CA 1.492 7 residues pruned to eliminate duplicates Z: 14 20.655 2.070 0.535 0.809 0.923 0.846 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 13.725 1.803 0.347 0.813 1.000 0.818 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 4.150 1.771 -0.127 0.535 1.000 0.833 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 19.746 2.011 0.541 0.875 1.000 0.900 CB 1.466 11 residues pruned to eliminate duplicates Z: 16 9.719 1.991 0.308 0.414 0.733 0.467 N 1.437 11 residues pruned to eliminate duplicates Z: 9 10.835 2.026 0.595 0.723 0.875 0.250 CB 1.107 9 residues pruned to eliminate duplicates Z: 16 19.680 2.083 0.199 0.882 1.000 0.867 CB 1.472 16 residues pruned to eliminate duplicates Z: 16 9.620 1.686 0.525 0.761 0.867 0.733 CB 0.884 10 residues pruned to eliminate duplicates Z: 9 5.268 1.835 0.289 0.519 0.750 0.500 CB 1.031 Z: 7 3.032 1.441 0.500 0.438 0.667 0.500 CB 0.916 Z: 7 2.179 1.306 0.068 0.367 0.667 0.500 CB 1.104 Z: 6 5.819 1.876 0.617 0.462 0.800 0.400 CB 1.115 Z: 8 2.124 1.441 0.015 0.419 0.857 0.714 CB 0.697 6 residues pruned to eliminate duplicates Z: 11 6.327 1.679 0.216 0.482 0.900 0.600 CB 1.109 Z: 6 4.458 1.504 0.507 0.462 0.800 0.400 O 1.143 Z: 7 3.823 1.678 -0.119 0.859 1.000 0.833 CB 0.777 Z: 15 10.985 1.668 0.545 0.722 0.714 0.571 N 1.306 13 residues pruned to eliminate duplicates Z: 14 10.849 1.553 0.483 0.791 1.000 0.538 CB 1.012 14 residues pruned to eliminate duplicates Z: 13 16.396 1.925 0.387 0.883 0.833 0.750 N 1.538 13 residues pruned to eliminate duplicates Z: 6 5.181 1.383 0.891 0.819 1.000 0.800 CB 0.672 Z: 11 8.816 1.634 0.265 0.647 0.900 0.500 CB 1.306 Z: 17 8.288 1.820 0.172 0.475 0.750 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 16 13.505 1.911 0.535 0.531 0.867 0.667 CB 1.331 20 residues pruned to eliminate duplicates Z: 8 7.779 1.814 0.266 0.778 1.000 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 6 3.659 1.577 0.413 0.667 0.600 0.400 CB 1.049 Z: 9 20.771 2.268 0.562 0.808 1.000 0.500 CB 1.585 9 residues pruned to eliminate duplicates Z: 10 13.539 2.128 0.432 0.754 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 6 4.454 1.910 0.128 0.485 1.000 0.600 CB 0.939 Z: 8 5.901 1.809 0.180 0.501 0.714 0.571 CB 1.461 8 residues pruned to eliminate duplicates Z: 12 9.949 1.911 0.347 0.832 0.818 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 14 5.093 1.675 0.066 0.366 0.692 0.462 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 4.365 1.728 0.672 0.420 0.800 0.800 CB 0.918 Z: 15 7.538 1.578 0.292 0.623 0.786 0.571 CB 1.119 10 residues pruned to eliminate duplicates Z: 10 15.769 1.802 0.656 0.847 1.000 0.667 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 6.807 1.689 0.497 0.447 1.000 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 8.560 1.858 0.567 0.597 1.000 0.800 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 5.857 1.732 0.287 0.742 0.857 0.714 O 0.934 Z: 18 7.752 1.812 0.373 0.455 0.765 0.588 CB 1.035 16 residues pruned to eliminate duplicates Z: 10 6.463 1.610 0.323 0.809 1.000 0.556 CB 0.772 Z: 22 11.257 2.009 0.425 0.518 0.714 0.429 CB 1.180 18 residues pruned to eliminate duplicates Z: 7 6.326 2.053 -0.037 0.846 1.000 1.000 CB 0.971 7 residues pruned to eliminate duplicates Z: 17 17.829 2.173 0.128 0.820 0.875 0.625 CB 1.576 17 residues pruned to eliminate duplicates Z: 6 7.274 1.872 0.108 0.701 1.000 0.800 N 1.306 6 residues pruned to eliminate duplicates Z: 7 6.366 1.626 0.501 0.407 0.833 0.667 C 1.409 Z: 9 4.073 1.707 0.037 0.522 1.000 0.500 CB 0.796 Z: 7 8.138 1.823 0.064 0.853 1.000 0.833 N 1.266 7 residues pruned to eliminate duplicates Z: 12 21.296 2.189 0.547 0.752 1.000 0.727 CB 1.514 12 residues pruned to eliminate duplicates Z: 21 20.314 1.812 0.819 0.887 0.950 0.700 CB 1.047 19 residues pruned to eliminate duplicates Z: 6 5.547 1.686 0.255 0.495 0.800 0.800 N 1.472 6 residues pruned to eliminate duplicates Z: 12 3.738 1.940 0.084 0.267 0.727 0.273 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 3.483 1.513 0.382 0.381 0.833 0.500 CB 0.926 Z: 9 5.155 1.812 0.064 0.493 0.875 0.625 CB 1.088 6 residues pruned to eliminate duplicates Z: 11 5.712 1.986 0.184 0.415 0.800 0.600 CB 1.050 11 residues pruned to eliminate duplicates Z: 12 18.293 2.188 0.603 0.714 0.909 0.636 CB 1.424 12 residues pruned to eliminate duplicates Z: 7 4.113 1.755 0.190 0.507 0.667 0.333 N 1.197 Z: 7 3.816 1.636 0.069 0.389 0.833 0.500 N 1.202 Z: 8 12.678 2.014 0.373 0.780 1.000 0.714 CB 1.354 Z: 9 7.907 2.005 0.009 0.869 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 17 4.564 1.617 0.295 0.280 0.812 0.438 CB 0.860 Z: 8 3.262 1.705 0.288 0.344 0.857 0.714 CB 0.776 Z: 6 5.031 1.362 0.383 0.821 1.000 0.600 N 0.904 Z: 15 14.105 1.767 0.579 0.912 1.000 0.929 CB 0.957 15 residues pruned to eliminate duplicates Z: 15 25.613 1.945 0.657 0.822 1.000 0.714 CB 1.606 14 residues pruned to eliminate duplicates Z: 7 2.900 1.664 1.141 0.665 0.500 0.333 CB 0.571 Z: 10 14.325 1.831 0.656 0.883 1.000 0.667 CB 1.139 19 residues pruned to eliminate duplicates Z: 8 2.429 1.573 0.766 0.322 0.429 0.429 N 0.938 8 residues pruned to eliminate duplicates Z: 15 7.563 1.725 0.519 0.359 0.857 0.571 CB 1.047 Z: 7 3.089 1.721 0.116 0.655 0.667 0.667 N 0.852 7 residues pruned to eliminate duplicates Z: 12 5.525 1.582 0.557 0.409 0.727 0.455 CB 1.023 7 residues pruned to eliminate duplicates Z: 19 11.542 2.031 0.134 0.417 0.889 0.556 CB 1.448 19 residues pruned to eliminate duplicates Z: 10 5.898 1.629 0.456 0.487 0.778 0.444 N 1.079 10 residues pruned to eliminate duplicates Z: 9 9.988 1.851 0.838 0.850 1.000 0.500 CB 0.769 9 residues pruned to eliminate duplicates Z: 6 3.588 1.329 1.037 0.430 0.800 0.400 N 0.796 Z: 13 5.321 1.697 0.464 0.458 0.833 0.833 CB 0.774 13 residues pruned to eliminate duplicates Z: 20 13.896 1.755 0.553 0.824 0.842 0.526 CB 1.049 20 residues pruned to eliminate duplicates Z: 18 15.066 1.902 0.763 0.842 0.706 0.471 CB 1.149 18 residues pruned to eliminate duplicates Z: 10 4.864 1.675 -0.157 0.648 1.000 0.778 CB 1.000 9 residues pruned to eliminate duplicates Z: 9 4.303 1.509 0.047 0.374 0.875 0.500 CB 1.259 Z: 18 13.432 2.048 0.306 0.457 0.824 0.647 CB 1.545 18 residues pruned to eliminate duplicates Z: 8 3.884 1.632 0.542 0.706 0.714 0.571 CB 0.677 Z: 23 9.281 1.909 0.399 0.270 0.727 0.364 CB 1.323 23 residues pruned to eliminate duplicates Z: 6 3.099 1.462 0.482 0.568 0.600 0.400 N 0.999 Z: 6 2.616 1.827 -0.351 0.443 0.800 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 14 8.458 1.935 0.103 0.484 1.000 0.538 CB 1.117 10 residues pruned to eliminate duplicates Z: 11 7.791 1.571 0.611 0.466 0.800 0.500 CB 1.258 Z: 6 2.328 1.440 0.527 0.483 0.600 0.600 N 0.803 Z: 6 3.152 1.652 0.383 0.148 0.800 0.400 C 1.191 6 residues pruned to eliminate duplicates Z: 20 20.833 1.956 0.329 0.849 0.947 0.789 CB 1.438 20 residues pruned to eliminate duplicates Z: 13 14.918 1.862 0.326 0.889 1.000 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 11.043 1.704 0.338 0.816 0.923 0.769 CB 1.106 14 residues pruned to eliminate duplicates Z: 11 4.115 1.390 0.503 0.310 0.800 0.600 O 0.961 Z: 8 9.950 1.671 0.852 0.764 1.000 0.571 CB 0.961 6 residues pruned to eliminate duplicates Z: 17 8.176 1.683 0.614 0.324 0.812 0.562 CB 1.123 19 residues pruned to eliminate duplicates 9 1.652 1.530 0.197 0.269 0.625 0.375 CB 0.664 ? Z: 16 22.277 1.979 0.516 0.904 0.933 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 20 9.350 1.894 0.321 0.257 0.789 0.474 CB 1.433 20 residues pruned to eliminate duplicates Z: 7 4.324 1.197 0.431 0.689 1.000 0.500 CB 0.867 7 residues pruned to eliminate duplicates Z: 15 4.895 1.672 0.465 0.223 0.857 0.357 CB 0.862 15 residues pruned to eliminate duplicates Z: 8 6.534 1.854 0.347 0.834 1.000 0.857 CB 0.741 8 residues pruned to eliminate duplicates Z: 8 5.416 1.576 0.359 0.451 0.857 0.714 CB 1.173 8 residues pruned to eliminate duplicates Z: 8 4.120 2.142 -0.175 0.494 0.714 0.429 CB 1.241 8 residues pruned to eliminate duplicates Z: 13 7.007 1.455 0.296 0.727 0.833 0.417 CB 1.049 8 residues pruned to eliminate duplicates Z: 8 6.733 1.561 0.512 0.718 1.000 0.857 CB 0.886 8 residues pruned to eliminate duplicates Z: 6 2.474 1.897 0.214 0.810 1.000 0.800 CB 0.367 Z: 9 9.423 1.659 0.484 0.704 0.875 0.625 O 1.284 Z: 9 9.852 1.617 0.872 0.779 1.000 0.750 CB 0.900 9 residues pruned to eliminate duplicates Z: 8 7.667 1.695 0.565 0.310 1.000 0.429 CB 1.348 Z: 9 8.970 1.808 0.678 0.829 0.875 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 7 2.820 1.433 0.395 0.248 0.667 0.667 CB 1.155 Z: 6 4.305 1.278 0.673 0.659 1.000 0.600 CB 0.777 Z: 8 4.597 1.737 0.609 0.402 0.571 0.429 N 1.206 8 residues pruned to eliminate duplicates Z: 15 18.795 1.877 0.850 0.752 1.000 0.643 CB 1.155 17 residues pruned to eliminate duplicates Z: 9 4.983 1.791 0.707 0.238 0.625 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 13 16.497 1.869 0.498 0.820 0.917 0.667 CB 1.407 13 residues pruned to eliminate duplicates Z: 8 6.999 1.770 0.814 0.730 1.000 0.714 CB 0.670 7 residues pruned to eliminate duplicates 6 1.088 1.517 -0.381 0.452 0.800 0.600 CB 0.681 ? Z: 19 6.886 1.879 0.436 0.379 0.667 0.444 CB 1.027 18 residues pruned to eliminate duplicates Z: 12 14.392 1.829 0.694 0.855 0.909 0.727 CB 1.137 12 residues pruned to eliminate duplicates Z: 7 4.950 1.547 0.132 0.692 1.000 0.667 CB 0.968 Z: 8 2.568 1.555 0.249 0.207 0.714 0.143 CB 0.989 Z: 6 3.245 1.548 -0.175 0.646 1.000 0.800 O 0.992 Z: 7 3.833 1.848 0.400 0.382 0.667 0.667 O 1.029 Z: 25 14.542 1.835 0.571 0.402 0.917 0.583 CB 1.246 25 residues pruned to eliminate duplicates Z: 7 3.665 1.682 0.166 0.466 0.833 0.333 CB 0.947 7 residues pruned to eliminate duplicates Z: 11 5.142 1.485 0.374 0.365 0.900 0.600 N 1.024 10 residues pruned to eliminate duplicates Z: 21 11.331 1.668 0.250 0.847 0.950 0.800 CB 0.949 20 residues pruned to eliminate duplicates Z: 7 2.591 1.293 0.473 0.264 0.833 0.500 O 0.872 Z: 28 13.460 2.012 0.547 0.309 0.741 0.259 CB 1.390 17 residues pruned to eliminate duplicates Z: 17 17.398 1.897 0.494 0.796 1.000 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 21 12.464 1.678 0.531 0.814 0.900 0.650 CB 0.918 21 residues pruned to eliminate duplicates Z: 11 6.455 1.542 0.749 0.715 0.800 0.600 N 0.778 10 residues pruned to eliminate duplicates Z: 10 5.532 1.454 0.692 0.412 0.667 0.222 CB 1.233 6 1.804 1.590 0.041 0.368 0.600 0.400 CB 0.935 ? 6 1.610 1.196 0.505 0.451 0.600 0.600 N 0.701 ? Z: 7 3.899 1.513 0.227 0.395 0.833 0.500 CA 1.149 Z: 7 9.084 1.855 0.194 0.868 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 10 3.834 1.757 0.182 0.489 0.889 0.556 CB 0.701 10 residues pruned to eliminate duplicates Z: 16 4.828 1.517 0.499 0.319 0.667 0.533 CB 1.004 16 residues pruned to eliminate duplicates Z: 6 2.788 1.526 0.404 0.131 0.800 0.400 N 1.154 Z: 9 9.954 1.651 0.325 0.834 1.000 0.625 CB 1.206 10 residues pruned to eliminate duplicates Z: 6 2.312 1.714 0.631 0.426 0.600 0.200 CB 0.665 Z: 8 6.091 1.792 0.720 0.281 0.857 0.286 CB 1.116 Z: 13 4.777 1.747 0.549 0.420 0.833 0.417 CB 0.665 Z: 12 5.581 1.572 0.115 0.555 0.818 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 21 6.214 1.446 0.527 0.252 0.850 0.350 N 0.984 8 residues pruned to eliminate duplicates Z: 7 3.902 1.719 0.497 0.419 0.833 0.500 N 0.809 7 residues pruned to eliminate duplicates Z: 9 8.453 1.436 0.796 0.767 1.000 0.500 CB 0.915 6 residues pruned to eliminate duplicates Z: 13 5.633 1.500 0.103 0.638 0.917 0.667 CB 0.942 13 residues pruned to eliminate duplicates Z: 6 6.973 1.699 0.853 0.486 0.800 0.600 O 1.255 Z: 10 6.744 1.629 0.550 0.370 0.778 0.444 O 1.315 13 residues pruned to eliminate duplicates Z: 8 2.673 1.467 0.251 0.215 0.857 0.286 O 0.899 Z: 8 17.727 1.929 0.754 0.884 1.000 0.571 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 3.630 1.659 0.322 0.443 0.714 0.429 CB 0.929 4 residues pruned to eliminate duplicates Z: 9 6.825 1.796 0.135 0.332 1.000 0.500 O 1.422 9 residues pruned to eliminate duplicates Z: 8 4.556 1.560 0.256 0.543 0.857 0.429 CB 0.983 Z: 6 3.200 1.519 0.381 0.393 0.800 0.400 CB 0.955 Z: 8 4.061 1.617 0.270 0.304 0.714 0.286 N 1.301 Z: 9 3.847 1.590 0.112 0.380 0.750 0.500 N 1.166 Z: 6 4.252 1.229 0.593 0.811 1.000 0.600 C 0.741 Z: 10 5.901 1.714 0.296 0.542 0.778 0.667 N 1.092 9 residues pruned to eliminate duplicates Z: 8 8.113 1.883 0.260 0.769 0.857 0.429 N 1.188 7 residues pruned to eliminate duplicates Z: 7 3.636 1.760 0.437 0.399 0.500 0.333 CB 1.305 7 residues pruned to eliminate duplicates Z: 16 13.766 2.013 0.101 0.718 0.933 0.733 CB 1.410 25 residues pruned to eliminate duplicates Z: 30 9.788 1.782 0.500 0.391 0.793 0.448 CB 0.963 23 residues pruned to eliminate duplicates Z: 6 5.189 1.317 0.454 0.804 1.000 0.800 CB 0.929 Z: 8 3.709 1.423 0.342 0.540 0.857 0.571 CB 0.823 Z: 9 8.577 1.658 0.561 0.608 0.875 0.625 N 1.209 7 residues pruned to eliminate duplicates Z: 9 6.960 1.829 0.411 0.537 0.750 0.375 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 8.717 1.944 0.424 0.340 0.800 0.500 CB 1.483 11 residues pruned to eliminate duplicates Z: 6 2.886 1.093 0.219 0.578 1.000 0.800 C 0.899 Z: 7 2.457 1.355 0.085 0.449 0.833 0.667 CB 0.862 Z: 7 4.980 1.474 0.345 0.555 1.000 0.833 CB 0.972 Z: 13 7.046 1.805 0.295 0.407 0.833 0.500 N 1.152 13 residues pruned to eliminate duplicates Z: 7 2.592 1.321 0.687 0.249 0.667 0.500 CB 0.951 Z: 8 6.638 1.690 0.738 0.297 1.000 0.714 CB 1.072 Z: 8 5.665 1.832 0.415 0.453 0.714 0.571 CB 1.213 Z: 8 2.119 1.452 0.178 0.456 0.571 0.571 CB 0.858 6 residues pruned to eliminate duplicates Z: 12 13.101 1.859 0.539 0.771 1.000 0.818 CB 1.087 12 residues pruned to eliminate duplicates Z: 6 2.025 1.387 0.161 0.280 0.600 0.400 CB 1.202 Z: 7 2.617 1.476 0.070 0.125 1.000 0.167 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 3.214 1.658 0.736 0.389 0.600 0.400 N 0.937 Using tripeptides from previous cycle as seeds Z: 15 7.389 1.753 0.849 0.362 0.857 0.500 CB 0.825 15 residues pruned to eliminate duplicates Z: 15 5.470 1.806 0.313 0.367 0.857 0.643 CB 0.830 15 residues pruned to eliminate duplicates Z: 12 5.897 1.867 0.279 0.424 0.909 0.545 CB 0.886 12 residues pruned to eliminate duplicates Z: 14 5.418 1.696 0.432 0.286 0.846 0.385 CB 0.930 14 residues pruned to eliminate duplicates Z: 15 6.041 1.741 0.363 0.328 0.857 0.500 CB 0.959 15 residues pruned to eliminate duplicates Z: 10 4.486 1.812 0.426 0.237 0.778 0.333 CB 1.010 10 residues pruned to eliminate duplicates Z: 15 6.710 1.647 0.526 0.321 0.714 0.357 N 1.216 10 residues pruned to eliminate duplicates Z: 6 2.929 1.197 0.655 0.515 0.800 0.400 O 0.814 6 residues pruned to eliminate duplicates Z: 25 10.083 1.651 0.399 0.395 0.833 0.458 N 1.196 38 residues pruned to eliminate duplicates Z: 6 4.094 1.530 0.246 0.504 0.800 0.400 N 1.196 6 residues pruned to eliminate duplicates Z: 10 5.323 1.782 -0.029 0.384 0.889 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 10 7.552 1.781 0.257 0.487 0.889 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 4.929 1.781 0.298 0.353 0.800 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 15 7.526 1.701 0.381 0.304 0.857 0.500 CB 1.243 15 residues pruned to eliminate duplicates Z: 8 2.864 1.568 -0.055 0.411 0.857 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 7 3.875 1.661 -0.014 0.508 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 10 4.792 1.580 0.006 0.431 1.000 0.444 CB 1.078 7 residues pruned to eliminate duplicates Z: 12 13.308 2.034 0.493 0.792 1.000 0.818 CB 1.023 12 residues pruned to eliminate duplicates Z: 11 16.838 2.069 0.661 0.692 1.000 0.500 CB 1.300 10 residues pruned to eliminate duplicates Z: 21 17.740 1.820 0.504 0.890 1.000 0.800 CB 1.043 21 residues pruned to eliminate duplicates Z: 13 11.979 1.954 0.508 0.626 0.833 0.500 N 1.251 13 residues pruned to eliminate duplicates Z: 16 13.971 1.906 0.631 0.549 0.933 0.400 CB 1.184 16 residues pruned to eliminate duplicates Z: 15 11.414 1.899 0.593 0.519 0.857 0.357 CB 1.155 15 residues pruned to eliminate duplicates Z: 16 13.321 2.016 0.689 0.648 0.800 0.467 CB 1.100 16 residues pruned to eliminate duplicates Z: 16 15.674 2.030 0.659 0.779 0.933 0.667 CB 1.007 16 residues pruned to eliminate duplicates Z: 16 12.918 1.945 0.861 0.626 0.800 0.467 CB 1.023 16 residues pruned to eliminate duplicates Z: 14 7.388 1.752 0.811 0.603 0.769 0.308 CB 0.760 14 residues pruned to eliminate duplicates Z: 10 7.823 1.927 0.545 0.832 1.000 0.333 CB 0.658 10 residues pruned to eliminate duplicates Z: 19 14.388 2.002 0.668 0.697 0.778 0.611 CB 1.091 19 residues pruned to eliminate duplicates Z: 20 13.448 1.855 0.580 0.702 0.895 0.526 CB 0.979 20 residues pruned to eliminate duplicates Z: 16 11.033 1.836 0.735 0.702 0.733 0.333 CB 1.015 16 residues pruned to eliminate duplicates Z: 18 10.220 1.761 0.818 0.792 0.765 0.471 CB 0.784 18 residues pruned to eliminate duplicates Z: 7 4.317 1.541 0.526 0.384 0.833 0.333 N 1.017 Z: 7 7.392 1.490 0.849 0.726 1.000 0.667 CB 0.893 6 residues pruned to eliminate duplicates Z: 7 10.488 1.655 0.746 0.782 1.000 0.667 CA 1.155 7 residues pruned to eliminate duplicates Z: 8 6.056 1.594 0.541 0.588 0.857 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 14 6.627 1.717 0.242 0.442 0.846 0.231 CB 1.081 17 residues pruned to eliminate duplicates Z: 6 6.667 1.771 0.579 0.430 1.000 0.200 CB 1.147 10 residues pruned to eliminate duplicates Z: 7 5.104 1.718 0.193 0.258 1.000 0.333 O 1.341 7 residues pruned to eliminate duplicates Z: 14 8.682 1.879 0.338 0.435 0.846 0.385 CB 1.210 14 residues pruned to eliminate duplicates Z: 11 14.394 1.916 0.391 0.816 1.000 0.700 CB 1.298 9 residues pruned to eliminate duplicates Z: 8 14.041 1.945 0.426 0.712 1.000 0.571 CB 1.579 8 residues pruned to eliminate duplicates Z: 9 13.292 1.877 0.287 0.744 1.000 0.500 CB 1.564 9 residues pruned to eliminate duplicates Z: 14 14.118 2.020 0.491 0.582 0.846 0.462 CB 1.420 11 residues pruned to eliminate duplicates Z: 10 11.010 1.795 0.389 0.790 1.000 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 11 8.464 2.021 0.030 0.598 0.900 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 10.420 2.107 0.379 0.586 0.800 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 9 12.351 1.889 0.345 0.790 0.875 0.625 CB 1.523 9 residues pruned to eliminate duplicates Z: 14 11.603 1.954 0.323 0.490 1.000 0.538 CB 1.257 14 residues pruned to eliminate duplicates Z: 13 13.177 2.017 0.297 0.594 1.000 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 12 11.050 2.076 0.156 0.561 1.000 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 8 6.293 2.097 0.219 0.360 0.857 0.143 CB 1.262 8 residues pruned to eliminate duplicates Z: 9 3.652 1.700 0.265 0.280 0.625 0.125 CB 1.230 9 residues pruned to eliminate duplicates Z: 17 8.205 1.636 0.398 0.393 0.812 0.250 N 1.236 16 residues pruned to eliminate duplicates Z: 7 6.207 1.779 0.680 0.648 0.833 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 7 4.824 1.687 0.656 0.563 0.667 0.333 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 7.247 1.816 0.380 0.725 0.875 0.500 CB 0.954 9 residues pruned to eliminate duplicates Z: 10 6.368 1.683 0.411 0.626 0.889 0.444 CB 0.893 10 residues pruned to eliminate duplicates Z: 14 11.750 1.856 0.601 0.584 0.846 0.462 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 10.539 1.679 0.939 0.490 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 12 7.665 1.643 0.482 0.561 0.727 0.364 N 1.230 12 residues pruned to eliminate duplicates Z: 8 7.053 1.945 0.264 0.429 1.000 0.714 CB 1.168 8 residues pruned to eliminate duplicates Z: 11 8.845 1.711 0.796 0.417 0.800 0.400 N 1.241 11 residues pruned to eliminate duplicates Z: 13 13.150 1.839 0.787 0.721 1.000 0.583 CB 0.946 13 residues pruned to eliminate duplicates Z: 16 14.889 1.799 0.813 0.779 0.933 0.667 CB 0.987 16 residues pruned to eliminate duplicates Z: 11 13.299 1.860 0.483 0.872 1.000 0.800 CB 1.111 9 residues pruned to eliminate duplicates Z: 9 13.376 1.904 0.641 0.850 1.000 0.375 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 8.003 1.761 0.101 0.857 1.000 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 7 6.270 1.698 0.018 0.774 1.000 0.500 N 1.162 7 residues pruned to eliminate duplicates Z: 11 7.434 1.587 0.264 0.644 1.000 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 8 8.121 1.762 0.326 0.812 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 15 11.506 1.625 0.189 0.880 1.000 0.786 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 3.221 1.735 -0.012 0.803 1.000 0.800 CB 0.645 6 residues pruned to eliminate duplicates Z: 19 10.146 1.706 0.360 0.738 0.944 0.722 CB 0.881 19 residues pruned to eliminate duplicates Z: 15 9.771 1.742 0.216 0.688 0.929 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 20 12.278 1.727 0.395 0.817 0.947 0.632 CB 0.937 20 residues pruned to eliminate duplicates Z: 22 8.379 1.644 0.224 0.636 0.952 0.667 CB 0.840 22 residues pruned to eliminate duplicates Z: 12 6.668 1.658 0.359 0.572 0.818 0.364 CB 1.017 12 residues pruned to eliminate duplicates Z: 13 8.364 1.715 0.276 0.607 0.833 0.583 CB 1.196 13 residues pruned to eliminate duplicates Z: 8 6.435 1.937 0.250 0.531 0.857 0.714 CB 1.137 8 residues pruned to eliminate duplicates Z: 18 7.366 1.659 0.111 0.562 0.882 0.588 CB 1.034 18 residues pruned to eliminate duplicates Z: 10 9.818 1.778 0.635 0.612 0.889 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 9.487 1.729 0.714 0.520 0.750 0.333 CB 1.208 13 residues pruned to eliminate duplicates Z: 18 8.853 1.689 0.357 0.620 0.706 0.412 CB 1.185 18 residues pruned to eliminate duplicates Z: 22 11.350 1.626 0.639 0.635 0.857 0.429 CB 0.955 22 residues pruned to eliminate duplicates Z: 6 4.817 1.625 0.215 0.468 1.000 0.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 5.976 1.598 0.276 0.649 1.000 0.800 N 1.141 6 residues pruned to eliminate duplicates Z: 6 3.929 1.536 0.713 0.397 0.800 0.400 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 5.291 1.639 0.406 0.313 1.000 0.333 N 1.153 6 residues pruned to eliminate duplicates Z: 7 2.915 1.545 0.644 0.572 0.667 0.167 CB 0.656 7 residues pruned to eliminate duplicates Z: 7 5.976 1.574 0.589 0.604 0.833 0.333 CB 1.061 8 residues pruned to eliminate duplicates Z: 9 6.328 1.508 0.588 0.662 0.875 0.125 CB 0.919 8 residues pruned to eliminate duplicates Z: 9 6.012 1.518 0.724 0.681 0.750 0.375 CB 0.917 9 residues pruned to eliminate duplicates Z: 8 5.801 1.742 0.610 0.459 0.857 0.429 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 7.813 1.907 0.704 0.611 0.833 0.500 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 7.895 1.875 0.364 0.859 1.000 0.833 CB 0.927 7 residues pruned to eliminate duplicates Z: 7 7.024 1.675 0.870 0.522 0.833 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 10 4.842 1.632 0.643 0.489 0.778 0.444 CB 0.783 10 residues pruned to eliminate duplicates Z: 7 4.987 1.739 0.167 0.583 0.833 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 3.530 1.725 0.314 0.690 0.667 0.333 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 5.191 1.732 0.406 0.571 0.667 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 3.284 1.592 0.352 0.554 0.500 0.375 CB 1.025 7 residues pruned to eliminate duplicates Z: 9 8.098 1.685 0.770 0.811 1.000 0.500 CB 0.732 8 residues pruned to eliminate duplicates Z: 6 5.880 1.396 1.214 0.804 1.000 1.000 CB 0.653 11 residues pruned to eliminate duplicates Z: 9 11.479 1.725 0.319 0.823 1.000 0.875 O 1.348 8 residues pruned to eliminate duplicates Z: 9 10.479 1.835 0.309 0.694 0.875 0.875 O 1.476 10 residues pruned to eliminate duplicates Z: 8 10.067 1.820 0.171 0.679 1.000 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 8 6.163 1.791 0.177 0.464 0.857 0.429 O 1.337 8 residues pruned to eliminate duplicates Z: 9 7.684 1.759 0.087 0.491 1.000 0.500 N 1.434 9 residues pruned to eliminate duplicates Z: 11 8.023 1.609 0.436 0.677 0.800 0.600 N 1.166 10 residues pruned to eliminate duplicates Z: 11 8.947 1.600 0.612 0.685 0.800 0.600 N 1.157 11 residues pruned to eliminate duplicates Z: 10 11.755 1.752 0.660 0.749 0.889 0.444 N 1.214 10 residues pruned to eliminate duplicates Z: 12 21.502 2.024 0.538 0.875 1.000 0.636 CB 1.515 13 residues pruned to eliminate duplicates Z: 17 18.202 1.802 0.412 0.825 0.938 0.438 N 1.441 17 residues pruned to eliminate duplicates Z: 7 7.393 1.932 0.518 0.570 0.833 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 12 20.220 2.021 0.436 0.819 1.000 0.818 CB 1.593 12 residues pruned to eliminate duplicates Z: 15 16.218 1.922 0.354 0.800 0.857 0.571 N 1.494 15 residues pruned to eliminate duplicates Z: 11 18.824 2.093 0.478 0.785 1.000 0.700 N 1.498 11 residues pruned to eliminate duplicates Z: 14 13.994 1.873 0.460 0.600 0.923 0.615 N 1.398 14 residues pruned to eliminate duplicates Z: 13 7.829 1.703 0.677 0.500 0.750 0.583 CB 1.055 13 residues pruned to eliminate duplicates Z: 8 6.643 1.899 1.059 0.385 0.714 0.429 N 1.016 8 residues pruned to eliminate duplicates Z: 12 13.112 1.716 0.856 0.636 0.818 0.545 N 1.336 12 residues pruned to eliminate duplicates Z: 17 20.321 1.821 0.387 0.900 1.000 0.750 CB 1.437 17 residues pruned to eliminate duplicates Z: 9 9.734 1.821 0.689 0.695 0.750 0.375 N 1.249 9 residues pruned to eliminate duplicates Z: 13 10.704 1.758 0.714 0.407 0.833 0.500 CB 1.357 13 residues pruned to eliminate duplicates Z: 15 8.489 2.001 0.386 0.323 0.643 0.357 CB 1.546 13 residues pruned to eliminate duplicates Z: 8 5.042 1.888 0.436 0.348 0.857 0.429 CB 0.967 8 residues pruned to eliminate duplicates Z: 25 19.922 2.137 0.532 0.504 0.875 0.500 CB 1.414 30 residues pruned to eliminate duplicates Z: 13 26.312 2.152 0.711 0.693 1.000 0.750 CB 1.730 13 residues pruned to eliminate duplicates Z: 25 16.851 2.044 0.651 0.508 0.875 0.333 CB 1.155 25 residues pruned to eliminate duplicates Z: 26 18.438 2.037 0.590 0.453 0.880 0.360 CB 1.357 26 residues pruned to eliminate duplicates Z: 21 16.011 2.063 0.567 0.383 0.850 0.450 CB 1.475 21 residues pruned to eliminate duplicates Z: 26 18.659 2.078 0.616 0.475 0.840 0.360 CB 1.356 26 residues pruned to eliminate duplicates Z: 24 19.378 2.122 0.567 0.520 0.783 0.435 CB 1.522 24 residues pruned to eliminate duplicates Z: 23 23.305 2.183 0.639 0.526 0.864 0.409 CB 1.566 24 residues pruned to eliminate duplicates Z: 11 24.462 2.099 1.059 0.761 0.900 0.600 CB 1.578 11 residues pruned to eliminate duplicates Z: 11 22.224 2.022 1.047 0.783 1.000 0.800 CB 1.323 11 residues pruned to eliminate duplicates Z: 24 15.580 2.115 0.440 0.440 0.826 0.522 CB 1.373 24 residues pruned to eliminate duplicates Z: 13 13.189 2.092 0.860 0.458 0.750 0.583 N 1.362 13 residues pruned to eliminate duplicates Z: 18 10.856 1.840 0.491 0.491 0.824 0.529 CB 1.176 18 residues pruned to eliminate duplicates Z: 16 14.379 2.009 0.293 0.426 0.933 0.467 CA 1.653 19 residues pruned to eliminate duplicates Z: 7 11.477 1.930 0.237 0.646 1.000 0.500 N 1.712 7 residues pruned to eliminate duplicates Z: 16 15.934 2.012 0.431 0.502 0.867 0.533 CB 1.646 16 residues pruned to eliminate duplicates Z: 13 16.155 1.993 0.204 0.867 1.000 0.667 CB 1.421 13 residues pruned to eliminate duplicates Z: 15 9.813 1.910 0.274 0.525 0.857 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 36 20.863 1.933 0.462 0.572 0.886 0.600 CB 1.314 44 residues pruned to eliminate duplicates Z: 12 18.572 2.004 0.383 0.870 1.000 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 15 15.250 1.799 0.454 0.675 0.929 0.643 CB 1.427 15 residues pruned to eliminate duplicates Z: 12 10.535 1.823 0.446 0.597 0.909 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 24 18.803 1.965 0.464 0.565 0.913 0.739 CB 1.401 24 residues pruned to eliminate duplicates Z: 27 19.207 1.909 0.553 0.553 0.885 0.615 CB 1.364 30 residues pruned to eliminate duplicates Z: 12 21.405 1.984 0.529 0.873 1.000 0.818 CA 1.549 12 residues pruned to eliminate duplicates Z: 25 14.831 1.901 0.465 0.493 0.792 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 46 14.438 1.842 0.349 0.399 0.844 0.489 CB 1.141 46 residues pruned to eliminate duplicates Z: 27 11.836 1.906 0.348 0.417 0.808 0.577 CB 1.219 27 residues pruned to eliminate duplicates Z: 20 13.464 1.968 0.296 0.466 0.842 0.368 CB 1.489 20 residues pruned to eliminate duplicates Z: 15 8.781 1.927 0.539 0.271 0.786 0.357 CB 1.307 15 residues pruned to eliminate duplicates Z: 31 16.435 1.968 0.401 0.493 0.800 0.500 CB 1.370 35 residues pruned to eliminate duplicates Z: 9 6.051 1.743 0.351 0.590 0.875 0.750 CA 0.953 9 residues pruned to eliminate duplicates Z: 28 15.571 1.926 0.652 0.431 0.852 0.556 CB 1.187 28 residues pruned to eliminate duplicates Z: 47 15.186 1.899 0.361 0.399 0.804 0.565 CB 1.198 47 residues pruned to eliminate duplicates Z: 21 15.741 2.003 0.463 0.485 0.950 0.650 CB 1.284 21 residues pruned to eliminate duplicates Z: 21 16.461 2.004 0.486 0.515 0.900 0.700 CB 1.353 21 residues pruned to eliminate duplicates Z: 22 17.916 1.953 0.640 0.463 0.905 0.619 CB 1.401 21 residues pruned to eliminate duplicates Z: 6 2.912 1.331 0.273 0.474 1.000 1.000 CB 0.789 6 residues pruned to eliminate duplicates Z: 25 15.489 1.978 0.390 0.485 0.875 0.500 CB 1.334 25 residues pruned to eliminate duplicates Z: 14 8.390 1.845 0.206 0.469 1.000 0.615 CB 1.080 14 residues pruned to eliminate duplicates Z: 22 17.797 1.992 0.518 0.492 0.952 0.714 CB 1.360 22 residues pruned to eliminate duplicates Z: 33 17.599 1.959 0.334 0.527 0.844 0.438 CB 1.375 33 residues pruned to eliminate duplicates Z: 6 2.314 1.448 0.442 0.152 0.800 0.200 O 0.950 6 residues pruned to eliminate duplicates Z: 22 13.116 1.903 0.515 0.465 0.952 0.667 CB 1.080 22 residues pruned to eliminate duplicates Z: 15 5.652 1.775 0.401 0.416 0.857 0.571 CB 0.773 15 residues pruned to eliminate duplicates Z: 8 5.991 1.793 0.693 0.463 1.000 0.714 CB 0.774 8 residues pruned to eliminate duplicates Z: 10 8.962 2.026 0.132 0.686 1.000 0.333 CB 1.099 11 residues pruned to eliminate duplicates Z: 7 8.286 1.856 0.390 0.597 1.000 0.167 CB 1.196 7 residues pruned to eliminate duplicates Z: 14 11.166 1.977 0.305 0.561 0.923 0.385 CB 1.226 14 residues pruned to eliminate duplicates Z: 13 9.810 2.012 0.370 0.534 0.833 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 14 8.212 1.998 0.142 0.496 1.000 0.462 CB 1.002 14 residues pruned to eliminate duplicates Z: 14 7.569 1.890 0.209 0.314 0.846 0.462 CB 1.334 13 residues pruned to eliminate duplicates Z: 6 2.975 1.870 0.010 0.429 1.000 0.800 CB 0.758 Z: 7 5.265 1.679 0.567 0.522 0.667 0.333 CB 1.199 7 residues pruned to eliminate duplicates Z: 20 20.344 1.994 0.382 0.798 0.947 0.737 CB 1.377 20 residues pruned to eliminate duplicates Z: 15 7.659 1.862 0.312 0.414 0.857 0.357 CB 1.069 15 residues pruned to eliminate duplicates Z: 16 8.288 1.908 0.126 0.433 0.800 0.333 CB 1.333 16 residues pruned to eliminate duplicates Z: 31 20.679 2.089 0.341 0.592 0.833 0.500 CB 1.481 31 residues pruned to eliminate duplicates Z: 19 18.346 2.008 0.138 0.778 0.944 0.556 CB 1.568 19 residues pruned to eliminate duplicates Z: 30 18.381 2.069 0.155 0.601 0.966 0.552 CB 1.343 30 residues pruned to eliminate duplicates Z: 26 21.749 2.150 0.268 0.661 0.920 0.640 CB 1.494 26 residues pruned to eliminate duplicates Z: 26 21.600 2.168 0.235 0.715 0.880 0.680 CB 1.509 26 residues pruned to eliminate duplicates Z: 26 21.425 2.107 0.316 0.661 0.880 0.480 CB 1.512 26 residues pruned to eliminate duplicates Z: 31 21.584 2.102 0.465 0.575 0.900 0.567 CB 1.323 31 residues pruned to eliminate duplicates Z: 25 22.462 2.145 0.335 0.693 0.917 0.458 CB 1.464 25 residues pruned to eliminate duplicates Z: 28 24.858 2.137 0.452 0.635 1.000 0.519 CB 1.358 28 residues pruned to eliminate duplicates Z: 25 27.936 2.191 0.533 0.715 0.958 0.417 CB 1.458 30 residues pruned to eliminate duplicates Z: 18 22.223 1.969 0.534 0.883 1.000 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 44 23.252 2.132 0.392 0.483 0.860 0.419 CB 1.412 44 residues pruned to eliminate duplicates Z: 26 24.203 2.146 0.403 0.673 0.960 0.440 CB 1.428 26 residues pruned to eliminate duplicates Z: 46 24.928 2.195 0.396 0.532 0.844 0.356 CB 1.392 58 residues pruned to eliminate duplicates Z: 20 23.130 2.010 0.641 0.791 0.895 0.579 CB 1.393 20 residues pruned to eliminate duplicates Z: 38 18.178 2.074 0.385 0.547 0.757 0.514 CB 1.313 38 residues pruned to eliminate duplicates Z: 43 16.140 2.062 0.301 0.388 0.762 0.452 CB 1.373 43 residues pruned to eliminate duplicates Z: 43 20.035 2.103 0.403 0.390 0.857 0.286 CB 1.373 43 residues pruned to eliminate duplicates Z: 26 16.407 2.032 0.246 0.577 0.920 0.480 CB 1.308 26 residues pruned to eliminate duplicates Z: 41 16.913 2.140 0.238 0.445 0.800 0.425 CB 1.336 41 residues pruned to eliminate duplicates Z: 41 18.250 2.111 0.366 0.432 0.825 0.375 CB 1.302 35 residues pruned to eliminate duplicates Z: 8 5.640 1.891 0.138 0.403 0.857 0.286 CB 1.279 8 residues pruned to eliminate duplicates Z: 37 23.912 2.218 0.446 0.532 0.833 0.444 CB 1.445 37 residues pruned to eliminate duplicates Z: 41 21.997 2.167 0.569 0.478 0.800 0.525 CB 1.308 41 residues pruned to eliminate duplicates Z: 22 8.401 2.104 0.373 0.208 0.714 0.286 CB 1.255 22 residues pruned to eliminate duplicates Z: 47 16.766 2.056 0.371 0.408 0.739 0.370 CB 1.307 47 residues pruned to eliminate duplicates Z: 53 30.719 2.180 0.422 0.572 0.885 0.462 CB 1.449 51 residues pruned to eliminate duplicates Z: 15 15.884 2.234 0.205 0.687 0.857 0.786 CB 1.550 15 residues pruned to eliminate duplicates Z: 45 22.549 2.098 0.383 0.536 0.795 0.364 CB 1.422 45 residues pruned to eliminate duplicates Z: 6 2.895 1.865 0.458 0.294 0.600 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 27 18.574 2.202 0.592 0.432 0.808 0.538 CB 1.381 26 residues pruned to eliminate duplicates Z: 12 23.823 2.142 0.737 0.810 1.000 0.909 N 1.474 13 residues pruned to eliminate duplicates Z: 14 16.521 1.991 0.542 0.790 1.000 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 44 24.545 2.108 0.380 0.522 0.884 0.465 CB 1.425 44 residues pruned to eliminate duplicates Z: 9 20.357 2.060 1.218 0.560 1.000 0.625 CB 1.486 9 residues pruned to eliminate duplicates Z: 14 27.761 2.089 0.719 0.751 1.000 0.846 CB 1.714 14 residues pruned to eliminate duplicates Z: 11 12.200 1.927 0.693 0.494 0.800 0.700 N 1.488 11 residues pruned to eliminate duplicates Z: 9 20.279 2.206 0.733 0.590 1.000 0.625 N 1.720 9 residues pruned to eliminate duplicates Z: 14 20.388 2.144 0.408 0.757 0.923 0.846 CB 1.614 14 residues pruned to eliminate duplicates Z: 10 13.245 1.995 0.736 0.552 0.889 0.667 N 1.364 10 residues pruned to eliminate duplicates Z: 9 6.573 1.682 0.335 0.527 1.000 0.250 CB 1.008 9 residues pruned to eliminate duplicates Z: 9 7.498 1.838 0.252 0.562 0.875 0.500 CB 1.240 10 residues pruned to eliminate duplicates Z: 9 7.306 1.845 0.168 0.545 1.000 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 6.761 1.980 0.532 0.520 0.833 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 10 7.729 1.628 0.741 0.740 0.778 0.333 CB 0.942 9 residues pruned to eliminate duplicates Z: 11 8.518 1.695 0.392 0.714 0.800 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 12 8.626 1.683 0.327 0.714 0.909 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 8 13.342 1.777 0.603 0.842 1.000 0.286 N 1.319 9 residues pruned to eliminate duplicates Z: 12 8.826 1.687 0.326 0.745 0.909 0.182 CB 1.051 14 residues pruned to eliminate duplicates Z: 10 8.155 1.641 0.613 0.703 0.778 0.556 N 1.098 10 residues pruned to eliminate duplicates Z: 15 9.351 1.649 0.405 0.685 0.786 0.357 N 1.159 11 residues pruned to eliminate duplicates Z: 9 10.890 1.774 0.355 0.794 1.000 0.625 N 1.238 9 residues pruned to eliminate duplicates Z: 10 10.410 1.756 0.319 0.800 1.000 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 17 9.630 1.664 0.235 0.686 0.875 0.312 CB 1.129 22 residues pruned to eliminate duplicates Z: 15 9.461 1.617 0.357 0.675 0.929 0.286 CB 1.056 15 residues pruned to eliminate duplicates Z: 17 10.378 1.608 0.272 0.706 0.938 0.375 N 1.122 17 residues pruned to eliminate duplicates Z: 18 8.067 1.663 0.284 0.612 0.824 0.353 CB 1.001 18 residues pruned to eliminate duplicates Z: 19 10.816 1.652 0.431 0.664 0.833 0.333 CB 1.111 18 residues pruned to eliminate duplicates Z: 6 7.425 1.648 0.694 0.440 1.000 0.800 CA 1.265 6 residues pruned to eliminate duplicates Z: 18 15.470 2.070 0.333 0.477 0.882 0.588 N 1.577 18 residues pruned to eliminate duplicates Z: 14 10.397 1.877 0.528 0.297 0.846 0.308 CB 1.492 14 residues pruned to eliminate duplicates Z: 8 9.547 1.884 0.531 0.415 0.857 0.286 CA 1.595 8 residues pruned to eliminate duplicates Z: 16 15.355 2.128 0.333 0.407 1.000 0.467 CB 1.541 16 residues pruned to eliminate duplicates Z: 16 14.413 2.124 0.315 0.449 0.867 0.533 CB 1.620 16 residues pruned to eliminate duplicates Z: 21 14.695 1.964 0.437 0.387 0.900 0.400 CB 1.459 21 residues pruned to eliminate duplicates Z: 21 14.950 2.004 0.345 0.358 0.950 0.500 N 1.522 21 residues pruned to eliminate duplicates Z: 17 17.546 2.087 0.645 0.407 0.875 0.438 N 1.611 17 residues pruned to eliminate duplicates Z: 21 16.001 2.014 0.350 0.446 0.900 0.450 N 1.545 21 residues pruned to eliminate duplicates Z: 18 16.335 2.072 0.460 0.381 0.941 0.529 N 1.580 18 residues pruned to eliminate duplicates Z: 21 16.426 2.015 0.452 0.407 0.900 0.500 CB 1.537 21 residues pruned to eliminate duplicates Z: 19 16.333 2.051 0.438 0.402 0.944 0.500 N 1.532 19 residues pruned to eliminate duplicates Z: 8 3.023 1.519 0.338 0.230 0.857 0.143 N 0.899 8 residues pruned to eliminate duplicates Z: 6 2.901 1.711 0.455 0.275 0.600 0.000 N 1.120 6 residues pruned to eliminate duplicates Z: 18 8.007 1.840 0.435 0.503 0.824 0.471 CB 0.890 16 residues pruned to eliminate duplicates Z: 11 8.713 1.894 0.135 0.742 1.000 0.800 CB 1.032 16 residues pruned to eliminate duplicates Z: 8 6.278 1.916 0.191 0.656 1.000 0.714 CB 0.900 8 residues pruned to eliminate duplicates Z: 16 7.513 1.882 0.231 0.483 0.800 0.400 CB 1.065 14 residues pruned to eliminate duplicates Z: 6 8.319 2.057 0.605 0.767 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 23 8.379 1.704 0.671 0.352 0.818 0.318 CB 0.900 16 residues pruned to eliminate duplicates Z: 9 9.542 2.091 0.478 0.867 1.000 0.875 CB 0.798 9 residues pruned to eliminate duplicates Z: 10 7.631 1.942 0.426 0.592 0.889 0.667 CB 0.946 10 residues pruned to eliminate duplicates Z: 16 9.873 1.838 0.452 0.483 0.933 0.533 CB 1.041 17 residues pruned to eliminate duplicates Z: 21 26.002 2.015 0.474 0.841 1.000 0.600 CB 1.459 21 residues pruned to eliminate duplicates Z: 7 7.022 1.721 0.177 0.767 1.000 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 11 11.770 1.865 0.455 0.602 0.900 0.600 N 1.383 11 residues pruned to eliminate duplicates Z: 16 17.273 1.971 0.552 0.619 0.867 0.467 CB 1.503 16 residues pruned to eliminate duplicates Z: 12 9.660 1.844 0.517 0.552 0.818 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 21 24.141 1.937 0.521 0.821 1.000 0.650 CB 1.387 20 residues pruned to eliminate duplicates Z: 19 25.826 2.016 0.446 0.850 1.000 0.611 CB 1.547 19 residues pruned to eliminate duplicates Z: 13 11.142 1.920 0.691 0.433 0.750 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 12 12.707 1.796 0.530 0.674 0.818 0.545 CB 1.451 12 residues pruned to eliminate duplicates Z: 18 27.100 1.998 0.737 0.842 0.941 0.765 CB 1.500 18 residues pruned to eliminate duplicates Z: 14 24.648 2.129 0.627 0.785 0.923 0.692 CB 1.664 14 residues pruned to eliminate duplicates Z: 13 18.578 2.015 0.656 0.598 0.917 0.750 CB 1.597 13 residues pruned to eliminate duplicates Z: 9 7.345 1.801 0.252 0.655 0.750 0.500 CB 1.329 9 residues pruned to eliminate duplicates Z: 18 18.980 2.027 0.377 0.725 0.882 0.647 CB 1.526 18 residues pruned to eliminate duplicates Z: 14 23.029 2.094 0.770 0.792 0.923 0.615 CB 1.444 14 residues pruned to eliminate duplicates Z: 15 25.430 2.067 0.795 0.780 0.929 0.643 CB 1.542 15 residues pruned to eliminate duplicates Z: 13 20.858 2.016 0.823 0.779 0.917 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 14 20.937 2.031 0.665 0.744 0.923 0.538 CB 1.496 14 residues pruned to eliminate duplicates Z: 14 11.543 1.900 0.789 0.520 0.769 0.308 CB 1.200 14 residues pruned to eliminate duplicates 406 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 9 D: 10 E: 23 F: 13 G: 14 H: 18 I: 25 J: 9 K: 8 L: 11 M: 11 N: 16 O: 25 P: 41 Q: 9 R: 20 S: 54 T: 9 U: 18 V: 23 W: 22 CC for partial structure against native data = 20.88 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.536, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3283 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 671 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.705 2.123 0.669 0.515 0.889 0.444 CB 1.428 B: 9 10.438 2.173 0.447 0.784 0.625 0.375 N 1.464 6 residues pruned to eliminate duplicates C: 30 18.575 1.956 0.546 0.481 0.931 0.655 CB 1.248 D: 17 18.653 1.989 0.446 0.814 0.875 0.688 CB 1.410 E: 11 5.265 1.889 -0.069 0.380 0.900 0.400 CB 1.196 F: 11 18.218 2.038 0.703 0.774 0.900 0.700 CB 1.448 9 residues pruned to eliminate duplicates G: 9 21.150 2.283 0.427 0.876 1.000 0.875 CB 1.668 10 residues pruned to eliminate duplicates H: 10 13.734 2.100 0.460 0.446 1.000 0.667 CB 1.579 I: 12 15.132 1.999 0.339 0.881 0.909 0.727 CB 1.358 J: 9 17.193 1.839 0.776 0.699 1.000 0.625 O 1.553 K: 7 6.814 1.917 0.180 0.410 0.833 0.500 N 1.622 L: 12 17.275 1.847 0.775 0.780 0.818 0.727 CB 1.517 9 residues pruned to eliminate duplicates M: 13 19.117 2.038 0.390 0.866 1.000 0.750 CB 1.425 N: 14 27.289 2.091 0.663 0.806 1.000 0.923 CB 1.667 O: 19 20.006 1.940 0.458 0.905 1.000 0.889 CB 1.186 12 residues pruned to eliminate duplicates P: 6 8.486 1.865 0.403 0.726 1.000 0.800 N 1.184 6 residues pruned to eliminate duplicates Q: 13 21.373 2.177 0.372 0.761 1.000 0.833 CB 1.639 13 residues pruned to eliminate duplicates R: 16 21.992 2.121 0.460 0.871 0.933 0.600 CB 1.433 15 residues pruned to eliminate duplicates S: 16 16.322 1.935 0.500 0.857 0.933 0.867 CB 1.146 T: 16 10.355 2.026 0.396 0.333 0.867 0.467 CB 1.310 6 residues pruned to eliminate duplicates U: 9 6.648 1.940 -0.047 0.382 1.000 0.625 N 1.441 V: 14 21.530 1.992 0.689 0.769 0.923 0.692 CB 1.515 11 residues pruned to eliminate duplicates W: 12 16.872 2.157 0.631 0.419 0.909 0.727 N 1.732 17 residues pruned to eliminate duplicates X: 6 6.450 1.987 -0.186 0.739 1.000 0.800 CB 1.439 Y: 14 12.454 1.880 0.269 0.845 1.000 0.769 CB 1.076 14 residues pruned to eliminate duplicates Z: 12 7.110 1.896 0.279 0.707 0.727 0.545 CB 1.007 12 residues pruned to eliminate duplicates Z: 15 21.675 1.843 0.692 0.839 1.000 0.643 CB 1.387 8 residues pruned to eliminate duplicates Z: 7 5.771 1.829 0.001 0.871 1.000 1.000 CB 0.938 Z: 11 5.427 1.935 0.281 0.269 0.700 0.500 CB 1.286 11 residues pruned to eliminate duplicates 6 1.534 1.883 -0.084 0.845 1.000 0.800 CB 0.296 ? Z: 9 14.300 2.131 0.417 0.801 1.000 0.875 CB 1.287 9 residues pruned to eliminate duplicates Z: 12 12.819 1.779 0.813 0.663 0.818 0.455 N 1.260 12 residues pruned to eliminate duplicates Z: 10 20.266 2.045 0.666 0.853 0.889 0.778 CB 1.650 10 residues pruned to eliminate duplicates Z: 14 9.234 1.956 0.286 0.332 0.846 0.462 N 1.447 14 residues pruned to eliminate duplicates Z: 16 20.335 1.937 0.384 0.871 0.933 0.800 CB 1.531 12 residues pruned to eliminate duplicates Z: 14 19.883 1.958 0.476 0.806 0.923 0.769 CB 1.582 14 residues pruned to eliminate duplicates Z: 13 12.653 1.867 0.200 0.792 0.917 0.833 CA 1.375 13 residues pruned to eliminate duplicates Z: 6 9.707 1.743 0.518 0.766 1.000 0.800 N 1.296 6 residues pruned to eliminate duplicates Z: 6 11.553 1.813 1.007 0.758 1.000 0.800 N 1.129 6 residues pruned to eliminate duplicates Z: 10 6.701 1.752 0.164 0.820 0.778 0.556 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 14.084 2.162 0.047 0.894 1.000 1.000 CB 1.822 7 residues pruned to eliminate duplicates Z: 14 21.434 1.975 0.627 0.808 1.000 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 17 20.361 2.158 0.359 0.820 1.000 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 12 6.333 1.736 -0.034 0.490 1.000 0.545 CB 1.150 Z: 7 4.872 1.621 0.554 0.640 0.833 0.667 CB 0.831 Z: 8 4.712 1.956 0.068 0.489 0.857 0.714 CB 1.006 Z: 17 17.761 1.856 0.776 0.847 0.875 0.750 CB 1.143 16 residues pruned to eliminate duplicates Z: 17 18.026 1.839 0.679 0.800 0.938 0.750 CB 1.197 16 residues pruned to eliminate duplicates Z: 13 16.718 1.917 0.262 0.812 1.000 0.417 N 1.520 13 residues pruned to eliminate duplicates Z: 39 22.107 2.127 0.493 0.511 0.816 0.500 CB 1.370 18 residues pruned to eliminate duplicates Z: 11 9.014 1.981 0.455 0.369 0.800 0.400 CB 1.423 10 residues pruned to eliminate duplicates Z: 31 22.933 2.125 0.464 0.615 0.833 0.567 CB 1.448 31 residues pruned to eliminate duplicates Z: 24 18.989 1.853 0.625 0.649 0.913 0.652 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 4.693 1.823 0.461 0.853 1.000 0.875 CB 0.461 Z: 11 19.836 2.051 0.857 0.809 0.900 0.700 CB 1.397 18 residues pruned to eliminate duplicates Z: 11 5.235 1.574 0.442 0.536 0.700 0.500 CB 1.005 9 residues pruned to eliminate duplicates Z: 15 21.218 1.963 0.620 0.781 0.929 0.571 CB 1.499 15 residues pruned to eliminate duplicates Z: 8 6.064 1.951 0.010 0.407 1.000 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 6.222 1.942 -0.113 0.776 1.000 1.000 N 1.267 Z: 13 20.986 2.026 0.870 0.740 0.917 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 37 11.724 2.048 0.298 0.338 0.722 0.333 CB 1.215 37 residues pruned to eliminate duplicates Z: 17 18.919 1.941 0.430 0.803 0.938 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 18 18.164 1.819 0.882 0.830 0.824 0.529 CB 1.174 17 residues pruned to eliminate duplicates Z: 13 20.786 2.000 0.700 0.814 1.000 0.917 CB 1.344 12 residues pruned to eliminate duplicates Z: 7 7.109 1.442 0.970 0.792 0.833 0.667 CB 0.949 Z: 11 9.796 1.719 0.626 0.883 0.800 0.700 CB 1.002 Z: 6 3.317 1.641 -0.216 0.811 1.000 0.600 CB 0.880 5 residues pruned to eliminate duplicates Z: 8 7.982 1.583 0.395 0.823 0.857 0.571 CB 1.205 Z: 12 28.755 2.063 0.881 0.869 1.000 0.818 CB 1.632 12 residues pruned to eliminate duplicates Z: 6 5.877 1.807 0.875 0.775 0.800 0.400 CB 0.761 6 residues pruned to eliminate duplicates Z: 8 2.349 1.402 0.149 0.290 0.857 0.286 O 0.814 Z: 17 8.926 1.666 0.379 0.774 0.938 0.688 CB 0.813 10 residues pruned to eliminate duplicates Z: 21 22.697 1.863 0.833 0.870 0.950 0.650 CB 1.142 21 residues pruned to eliminate duplicates 7 1.009 1.341 0.792 0.300 0.667 0.500 CB 0.321 ? Z: 22 13.957 1.949 0.396 0.410 0.857 0.333 CB 1.435 14 residues pruned to eliminate duplicates 7 1.649 1.707 0.248 0.807 0.500 0.500 CB 0.484 ? Z: 6 8.017 1.499 0.755 0.678 1.000 0.600 O 1.157 Z: 20 6.775 1.799 0.211 0.298 0.789 0.263 CB 1.132 20 residues pruned to eliminate duplicates Z: 10 11.313 1.687 0.483 0.803 0.889 0.778 N 1.302 10 residues pruned to eliminate duplicates Z: 38 26.617 1.981 0.574 0.604 0.973 0.730 CB 1.307 43 residues pruned to eliminate duplicates Z: 17 14.188 1.863 0.121 0.865 0.875 0.688 CB 1.421 17 residues pruned to eliminate duplicates Z: 10 3.275 1.566 -0.014 0.273 0.778 0.444 CB 1.177 10 residues pruned to eliminate duplicates Z: 15 11.413 1.970 0.368 0.490 0.857 0.429 CB 1.334 14 residues pruned to eliminate duplicates Z: 6 6.688 1.390 0.515 0.677 1.000 0.600 N 1.207 Z: 7 4.416 1.540 0.459 0.236 0.833 0.333 CB 1.308 Z: 19 8.025 2.126 0.144 0.393 0.722 0.389 CB 1.205 16 residues pruned to eliminate duplicates Z: 9 6.636 1.907 0.016 0.407 0.875 0.375 CB 1.526 6 residues pruned to eliminate duplicates Z: 11 10.933 1.912 0.587 0.729 0.800 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 10 13.212 2.197 0.068 0.849 1.000 0.889 CB 1.391 10 residues pruned to eliminate duplicates Z: 15 7.542 1.853 0.375 0.345 0.786 0.429 CB 1.192 Z: 9 15.239 2.170 0.572 0.798 0.875 0.875 CB 1.391 9 residues pruned to eliminate duplicates Z: 16 17.795 1.902 0.744 0.830 0.933 0.867 CB 1.115 17 residues pruned to eliminate duplicates Z: 8 11.291 1.628 0.808 0.798 1.000 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 5.388 1.440 0.077 0.818 1.000 0.500 O 1.076 7 residues pruned to eliminate duplicates Z: 16 26.127 2.102 0.458 0.903 1.000 0.867 CB 1.569 16 residues pruned to eliminate duplicates Z: 11 7.309 1.852 0.169 0.407 0.900 0.800 CB 1.308 Z: 8 9.917 1.750 0.404 0.882 1.000 1.000 CB 1.104 Z: 7 3.891 1.610 0.475 0.471 0.833 0.667 CB 0.827 Z: 17 15.697 1.749 0.510 0.817 1.000 0.750 CB 1.128 17 residues pruned to eliminate duplicates Z: 10 8.986 1.947 0.366 0.468 0.778 0.667 CB 1.496 9 residues pruned to eliminate duplicates Z: 6 11.079 1.976 0.394 0.783 1.000 0.600 CB 1.401 Z: 9 3.466 1.694 0.194 0.713 0.750 0.625 CB 0.666 9 residues pruned to eliminate duplicates Z: 13 22.859 2.094 0.586 0.772 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 20 10.951 1.998 0.328 0.350 0.842 0.368 CB 1.322 20 residues pruned to eliminate duplicates Z: 7 12.403 1.869 1.101 0.858 0.833 0.833 N 1.140 7 residues pruned to eliminate duplicates Z: 16 15.787 1.900 0.662 0.830 0.933 0.733 CB 1.040 15 residues pruned to eliminate duplicates Z: 22 6.922 1.666 0.267 0.327 0.762 0.286 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 6.820 1.775 0.555 0.750 0.800 0.600 CB 1.105 Z: 14 23.474 2.152 0.774 0.864 1.000 0.692 CB 1.250 14 residues pruned to eliminate duplicates Z: 10 5.954 1.908 0.069 0.406 1.000 0.333 CB 1.074 10 residues pruned to eliminate duplicates Z: 10 11.963 1.711 0.311 0.850 1.000 0.889 CB 1.317 6 residues pruned to eliminate duplicates Z: 21 8.894 1.940 0.421 0.391 0.800 0.450 CB 1.012 21 residues pruned to eliminate duplicates Z: 10 11.059 1.702 0.670 0.845 1.000 0.778 CB 0.964 8 residues pruned to eliminate duplicates Z: 6 3.927 1.789 0.498 0.766 0.800 0.600 CB 0.647 6 residues pruned to eliminate duplicates Z: 7 3.500 1.673 0.353 0.233 0.667 0.500 CB 1.292 Z: 10 12.311 1.967 0.450 0.753 0.889 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 8 5.647 1.758 0.486 0.328 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 13 12.841 1.704 0.813 0.849 0.917 0.583 CB 0.970 11 residues pruned to eliminate duplicates Z: 14 17.861 1.946 0.468 0.832 0.923 0.692 CB 1.411 15 residues pruned to eliminate duplicates Z: 7 4.888 1.868 0.002 0.800 1.000 0.833 CB 0.820 7 residues pruned to eliminate duplicates Z: 10 12.589 2.024 0.744 0.786 0.889 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 12 7.416 1.704 0.320 0.458 0.909 0.636 CB 1.142 7 residues pruned to eliminate duplicates Z: 18 10.776 1.969 0.283 0.379 0.824 0.412 N 1.430 18 residues pruned to eliminate duplicates Z: 6 4.942 1.818 -0.122 0.749 1.000 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 10 4.780 1.567 0.270 0.398 0.778 0.667 N 1.147 Z: 24 10.996 1.812 0.551 0.456 0.783 0.652 CB 1.090 24 residues pruned to eliminate duplicates Z: 11 3.540 1.953 0.326 0.387 0.700 0.500 CB 0.696 11 residues pruned to eliminate duplicates Z: 8 5.419 1.892 0.427 0.834 1.000 0.714 CB 0.569 Z: 8 6.392 1.629 0.258 0.775 1.000 0.714 N 0.925 Z: 6 6.057 1.645 0.429 0.758 0.800 0.600 N 1.144 Z: 30 18.778 2.071 0.415 0.572 0.828 0.448 CB 1.342 30 residues pruned to eliminate duplicates Z: 6 2.379 1.577 0.147 0.246 0.600 0.600 N 1.314 Z: 12 4.521 1.724 0.051 0.462 0.727 0.545 CB 1.075 Z: 8 5.405 1.613 0.046 0.782 0.857 0.429 CB 1.103 Z: 13 8.258 1.653 0.431 0.690 0.917 0.333 CB 0.923 Z: 6 4.212 1.557 0.343 0.738 1.000 0.800 CB 0.728 6 residues pruned to eliminate duplicates Z: 11 10.641 1.953 0.503 0.839 0.900 0.900 CB 0.951 11 residues pruned to eliminate duplicates Z: 7 8.345 1.675 0.411 0.672 1.000 0.500 N 1.229 6 residues pruned to eliminate duplicates Z: 6 2.588 1.030 1.026 0.637 1.000 0.600 CA 0.488 Z: 19 19.840 1.934 0.536 0.815 0.944 0.556 CB 1.268 14 residues pruned to eliminate duplicates Z: 10 5.869 1.855 0.468 0.383 0.667 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 7.473 1.628 0.983 0.408 0.833 0.667 N 1.249 Z: 8 10.641 1.874 0.241 0.877 0.857 0.714 CB 1.465 8 residues pruned to eliminate duplicates Z: 7 3.403 1.677 0.463 0.388 0.833 0.833 CB 0.766 7 residues pruned to eliminate duplicates Z: 17 22.600 2.097 0.589 0.798 0.938 0.812 CB 1.393 17 residues pruned to eliminate duplicates Z: 7 3.487 1.677 0.282 0.400 0.667 0.167 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 2.831 1.546 0.408 0.811 0.667 0.667 CB 0.608 Z: 7 5.526 1.801 0.506 0.329 0.833 0.667 CB 1.203 Z: 8 9.606 2.190 0.457 0.305 0.857 0.571 CB 1.648 8 residues pruned to eliminate duplicates Z: 6 7.719 1.812 0.308 0.710 1.000 0.600 CB 1.203 Z: 14 3.550 1.685 0.210 0.341 0.846 0.385 CB 0.679 14 residues pruned to eliminate duplicates Z: 17 8.444 1.700 0.329 0.511 0.938 0.750 CB 0.986 15 residues pruned to eliminate duplicates Z: 11 4.791 1.470 0.559 0.255 0.900 0.500 CB 0.973 Z: 21 18.363 2.008 0.706 0.492 1.000 0.550 CB 1.208 21 residues pruned to eliminate duplicates Z: 7 8.246 1.596 0.655 0.683 0.833 0.667 CA 1.293 7 residues pruned to eliminate duplicates Z: 8 5.429 1.690 0.058 0.747 0.857 0.571 CB 1.074 7 residues pruned to eliminate duplicates Z: 11 18.200 2.026 0.477 0.908 1.000 0.800 CB 1.367 12 residues pruned to eliminate duplicates Z: 14 10.518 1.795 0.596 0.449 0.769 0.385 CA 1.395 13 residues pruned to eliminate duplicates Z: 16 14.454 1.940 0.504 0.595 0.933 0.533 CB 1.252 16 residues pruned to eliminate duplicates Z: 11 5.243 1.637 0.374 0.336 0.800 0.400 N 1.102 Z: 7 3.274 1.405 -0.108 0.792 1.000 0.500 CB 0.825 6 residues pruned to eliminate duplicates Z: 16 8.041 1.578 0.978 0.360 0.733 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 6.190 1.997 0.137 0.687 0.750 0.625 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 6.207 1.506 0.491 0.601 1.000 0.600 CB 1.124 Z: 18 11.941 2.057 0.276 0.379 0.824 0.588 CB 1.525 18 residues pruned to eliminate duplicates Z: 8 5.536 1.508 0.479 0.441 0.857 0.571 CA 1.163 Z: 9 7.299 1.860 0.321 0.482 0.875 0.750 CB 1.222 12 residues pruned to eliminate duplicates Z: 10 8.043 1.860 0.755 0.440 0.889 0.667 CB 0.983 10 residues pruned to eliminate duplicates Z: 7 2.464 1.332 -0.100 0.463 1.000 0.667 CB 0.871 Z: 17 23.754 2.141 0.402 0.858 0.938 0.812 CB 1.554 17 residues pruned to eliminate duplicates Z: 28 15.877 1.947 0.545 0.494 0.926 0.667 CB 1.103 28 residues pruned to eliminate duplicates Z: 33 22.520 2.192 0.439 0.553 0.906 0.344 CB 1.323 35 residues pruned to eliminate duplicates Z: 7 5.809 1.570 0.459 0.753 1.000 0.667 CB 0.826 Z: 8 7.064 1.587 0.497 0.565 0.857 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 11.251 1.540 0.464 0.881 1.000 0.800 N 1.143 Z: 7 5.661 1.538 0.319 0.663 0.833 0.500 CB 1.176 Z: 11 7.099 1.872 0.250 0.458 0.800 0.500 CB 1.251 11 residues pruned to eliminate duplicates 7 1.967 1.411 0.382 0.249 0.833 0.500 CB 0.660 ? Z: 7 3.685 1.277 0.642 0.770 1.000 0.667 CB 0.565 7 residues pruned to eliminate duplicates Z: 12 3.957 1.372 0.631 0.308 0.727 0.455 N 0.907 10 residues pruned to eliminate duplicates Z: 7 5.729 1.669 0.307 0.562 0.833 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 5.618 1.792 0.601 0.469 0.571 0.429 CB 1.337 Z: 6 4.327 1.688 0.135 0.601 0.800 0.400 CB 1.147 Z: 8 2.142 1.295 0.618 0.314 0.571 0.429 N 0.831 Z: 19 7.472 1.631 0.439 0.377 0.722 0.278 CB 1.184 32 residues pruned to eliminate duplicates Z: 12 11.256 1.747 0.344 0.748 0.818 0.636 N 1.416 12 residues pruned to eliminate duplicates Z: 13 17.324 1.765 0.599 0.823 0.917 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 6 3.768 1.457 0.905 0.755 0.600 0.400 CA 0.806 Z: 8 3.558 1.407 0.806 0.295 0.714 0.429 N 0.933 Z: 6 5.968 1.446 0.382 0.738 1.000 0.600 C 1.079 Z: 6 5.391 1.804 -0.077 0.661 0.800 0.400 O 1.560 6 residues pruned to eliminate duplicates Z: 10 4.557 1.782 0.065 0.375 0.778 0.556 N 1.176 7 residues pruned to eliminate duplicates Z: 11 8.466 1.674 0.334 0.754 0.900 0.600 N 1.062 11 residues pruned to eliminate duplicates Z: 7 9.044 1.933 0.129 0.840 1.000 1.000 CB 1.262 7 residues pruned to eliminate duplicates 6 1.448 1.205 0.666 0.442 0.600 0.600 CB 0.571 ? Z: 6 3.139 1.325 0.477 0.392 1.000 0.400 O 0.805 Z: 10 4.205 1.458 0.211 0.251 0.889 0.333 N 1.188 Z: 8 5.838 1.638 0.167 0.655 0.857 0.571 N 1.166 8 residues pruned to eliminate duplicates Z: 11 6.412 1.713 0.508 0.756 0.700 0.500 CB 0.893 11 residues pruned to eliminate duplicates Z: 7 3.104 1.441 0.505 0.277 0.667 0.500 N 1.128 7 residues pruned to eliminate duplicates Z: 9 5.438 1.606 0.507 0.427 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 11 4.042 1.441 0.567 0.170 0.800 0.500 CB 1.056 Z: 8 5.229 1.528 0.552 0.333 0.857 0.429 N 1.168 Z: 8 5.799 1.774 0.341 0.381 0.857 0.714 CB 1.219 Z: 6 3.051 1.451 0.131 0.611 0.800 0.600 O 0.936 Z: 9 3.573 1.468 0.418 0.281 0.875 0.250 CB 0.888 Z: 7 2.473 1.459 0.490 0.258 0.833 0.667 CB 0.735 Z: 7 9.080 1.685 0.778 0.790 1.000 0.833 CB 0.959 7 residues pruned to eliminate duplicates Z: 8 6.648 1.714 0.126 0.682 1.000 0.714 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 2.435 1.524 0.395 0.765 0.600 0.600 N 0.675 6 residues pruned to eliminate duplicates Z: 11 3.277 1.477 0.181 0.265 0.700 0.400 N 1.109 Z: 7 9.196 1.825 0.292 0.817 1.000 0.667 CB 1.209 6 residues pruned to eliminate duplicates Z: 7 4.959 1.447 0.724 0.555 0.833 0.500 N 0.924 Z: 7 6.218 1.592 0.558 0.651 0.833 0.833 CB 1.067 Z: 7 3.013 1.253 0.290 0.451 0.833 0.500 CB 0.960 Z: 9 6.970 1.560 0.398 0.612 0.875 0.500 N 1.162 8 residues pruned to eliminate duplicates Z: 15 17.774 1.968 0.313 0.908 1.000 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 9 7.709 1.921 0.626 0.560 0.875 0.250 CB 0.941 9 residues pruned to eliminate duplicates Z: 20 10.310 2.014 0.068 0.429 0.947 0.526 CB 1.250 20 residues pruned to eliminate duplicates Z: 13 5.570 1.574 0.219 0.394 0.750 0.583 CB 1.250 19 residues pruned to eliminate duplicates Z: 13 12.696 1.852 0.793 0.497 0.750 0.417 N 1.475 13 residues pruned to eliminate duplicates Z: 7 5.038 1.667 0.800 0.481 0.833 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 9 4.785 1.894 0.084 0.454 0.875 0.375 CB 0.987 9 residues pruned to eliminate duplicates Z: 6 8.885 1.799 0.226 0.845 1.000 1.000 O 1.339 6 residues pruned to eliminate duplicates Z: 14 10.227 1.860 0.228 0.572 0.846 0.692 N 1.369 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.481 1.597 0.320 0.660 0.818 0.364 N 1.278 10 residues pruned to eliminate duplicates Z: 6 4.828 1.584 0.536 0.360 0.800 0.600 N 1.289 6 residues pruned to eliminate duplicates Z: 6 4.742 1.470 0.267 0.455 1.000 0.600 N 1.192 Z: 8 7.815 1.884 0.232 0.746 0.857 0.571 O 1.192 8 residues pruned to eliminate duplicates Z: 12 7.098 1.877 0.432 0.352 0.727 0.455 N 1.285 14 residues pruned to eliminate duplicates Z: 7 11.112 1.992 0.249 0.777 1.000 0.833 N 1.427 7 residues pruned to eliminate duplicates Z: 9 5.128 1.819 0.429 0.411 0.750 0.500 N 1.021 9 residues pruned to eliminate duplicates Z: 10 6.332 1.955 0.184 0.411 0.667 0.444 CB 1.500 10 residues pruned to eliminate duplicates Z: 7 8.722 1.910 0.535 0.549 0.833 0.500 O 1.388 7 residues pruned to eliminate duplicates Z: 8 5.943 1.754 0.199 0.724 0.857 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 9 6.056 1.760 0.013 0.490 1.000 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 8 6.718 1.825 0.110 0.465 1.000 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 6.732 1.832 -0.032 0.508 1.000 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 9 6.485 1.835 -0.053 0.551 1.000 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 6.846 1.877 0.055 0.474 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 11 6.606 1.806 0.106 0.457 1.000 0.500 CB 1.093 11 residues pruned to eliminate duplicates Z: 17 7.536 1.720 0.289 0.420 0.812 0.500 CB 1.137 18 residues pruned to eliminate duplicates Z: 11 16.562 2.037 0.793 0.777 1.000 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 18 14.149 1.853 0.319 0.592 0.941 0.647 N 1.366 17 residues pruned to eliminate duplicates Z: 10 13.801 1.939 0.720 0.787 1.000 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 13.221 2.141 0.302 0.619 1.000 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 12 15.894 1.977 0.508 0.634 1.000 0.455 N 1.418 12 residues pruned to eliminate duplicates Z: 10 13.059 2.113 0.619 0.571 1.000 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 13 16.975 2.116 0.756 0.748 1.000 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 21 19.223 2.001 0.563 0.742 0.950 0.550 CB 1.165 21 residues pruned to eliminate duplicates Z: 17 18.786 2.032 0.538 0.715 0.938 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 18 15.754 1.966 0.533 0.624 0.824 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 14 12.746 1.833 0.925 0.677 0.692 0.385 CB 1.229 14 residues pruned to eliminate duplicates Z: 23 23.288 1.987 0.686 0.797 1.000 0.455 CB 1.142 25 residues pruned to eliminate duplicates Z: 14 14.230 2.000 0.875 0.760 0.923 0.308 CB 0.905 14 residues pruned to eliminate duplicates Z: 22 18.769 1.971 0.568 0.779 0.905 0.619 CB 1.146 22 residues pruned to eliminate duplicates Z: 13 15.661 1.974 0.893 0.814 0.917 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 20 27.342 1.979 0.950 0.864 0.947 0.632 CB 1.259 18 residues pruned to eliminate duplicates Z: 16 15.465 1.831 0.828 0.868 1.000 0.733 CB 0.872 15 residues pruned to eliminate duplicates Z: 21 20.999 1.917 0.857 0.830 0.900 0.600 CB 1.102 21 residues pruned to eliminate duplicates Z: 16 16.711 1.898 0.772 0.611 0.867 0.333 CB 1.333 16 residues pruned to eliminate duplicates Z: 8 3.276 1.783 0.059 0.720 0.857 0.429 CB 0.627 8 residues pruned to eliminate duplicates Z: 16 8.903 1.788 0.282 0.500 0.867 0.267 CB 1.157 15 residues pruned to eliminate duplicates Z: 11 10.264 1.781 0.301 0.751 0.800 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 10 12.389 1.843 0.412 0.644 0.889 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 9 16.582 1.954 0.466 0.813 1.000 0.625 CB 1.559 10 residues pruned to eliminate duplicates Z: 10 11.673 1.768 0.335 0.782 1.000 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 14 13.666 2.011 0.427 0.594 0.923 0.462 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 16.736 2.007 0.498 0.807 1.000 0.857 CB 1.610 8 residues pruned to eliminate duplicates Z: 15 10.103 1.906 0.259 0.543 0.857 0.429 CB 1.258 15 residues pruned to eliminate duplicates Z: 14 13.148 1.971 0.403 0.575 0.923 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 9 11.718 2.021 0.289 0.796 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 6.301 1.952 0.433 0.417 0.800 0.200 CB 0.971 11 residues pruned to eliminate duplicates Z: 13 5.227 1.780 0.430 0.308 0.750 0.167 CB 0.978 13 residues pruned to eliminate duplicates Z: 10 4.380 1.795 0.213 0.309 0.889 0.333 CB 0.933 10 residues pruned to eliminate duplicates Z: 9 6.726 1.836 0.741 0.388 0.625 0.125 N 1.340 9 residues pruned to eliminate duplicates Z: 10 4.982 1.780 0.556 0.358 0.556 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 6.073 1.744 0.901 0.561 0.833 0.500 CB 0.846 7 residues pruned to eliminate duplicates Z: 9 9.149 2.009 0.946 0.577 0.750 0.375 CB 1.024 9 residues pruned to eliminate duplicates Z: 14 9.750 1.912 0.533 0.602 0.846 0.769 CB 0.989 14 residues pruned to eliminate duplicates Z: 14 11.775 1.972 0.638 0.630 0.692 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 14 13.838 1.933 0.438 0.669 0.846 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 14 19.628 1.747 0.870 0.835 0.923 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 12 11.416 1.950 0.472 0.695 0.818 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 9.588 1.758 0.890 0.623 0.889 0.111 N 0.963 10 residues pruned to eliminate duplicates Z: 9 8.381 1.879 0.500 0.531 0.750 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 17 17.252 1.960 0.452 0.786 0.938 0.750 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 16.632 1.946 0.441 0.787 0.933 0.800 CB 1.274 16 residues pruned to eliminate duplicates Z: 16 18.612 1.982 0.517 0.814 0.933 0.733 CB 1.304 16 residues pruned to eliminate duplicates Z: 17 18.078 1.918 0.669 0.763 0.938 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 14 7.603 1.765 0.434 0.688 0.615 0.462 CB 1.140 11 residues pruned to eliminate duplicates Z: 10 7.484 1.728 0.171 0.774 1.000 0.778 CB 0.968 6 residues pruned to eliminate duplicates Z: 10 5.264 1.591 -0.060 0.664 1.000 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 8 5.936 1.734 0.156 0.767 1.000 0.714 CB 0.883 8 residues pruned to eliminate duplicates Z: 9 5.199 1.610 0.150 0.735 1.000 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 16 7.022 1.594 0.380 0.438 0.800 0.533 N 1.098 16 residues pruned to eliminate duplicates Z: 8 3.361 1.606 -0.033 0.228 0.857 0.429 CB 1.311 8 residues pruned to eliminate duplicates Z: 20 11.654 1.714 0.401 0.672 0.842 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 13 9.160 1.668 0.286 0.724 0.917 0.667 CB 1.099 13 residues pruned to eliminate duplicates Z: 17 9.811 1.771 0.353 0.675 0.875 0.562 CB 0.996 17 residues pruned to eliminate duplicates Z: 10 4.722 1.687 0.353 0.494 0.667 0.444 CB 1.040 10 residues pruned to eliminate duplicates Z: 17 7.178 1.652 0.189 0.649 0.875 0.688 CB 0.909 17 residues pruned to eliminate duplicates Z: 12 7.060 1.687 0.606 0.353 0.818 0.455 CB 1.126 12 residues pruned to eliminate duplicates Z: 15 5.404 1.725 0.587 0.318 0.714 0.357 CB 0.903 15 residues pruned to eliminate duplicates Z: 11 5.909 1.803 0.466 0.441 0.700 0.200 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 4.592 1.769 0.412 0.379 0.800 0.400 CB 0.827 11 residues pruned to eliminate duplicates Z: 10 8.694 1.736 0.583 0.711 0.667 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 10 7.339 1.812 0.467 0.612 0.667 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 19 9.868 1.733 0.373 0.621 0.833 0.611 CB 1.047 19 residues pruned to eliminate duplicates Z: 9 11.799 1.806 0.514 0.641 1.000 0.375 CB 1.337 9 residues pruned to eliminate duplicates Z: 10 9.168 1.803 0.392 0.646 1.000 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 6 5.167 1.746 0.488 0.398 0.800 0.200 N 1.239 Z: 6 6.222 1.639 0.513 0.426 1.000 0.600 N 1.211 12 residues pruned to eliminate duplicates Z: 14 6.203 1.599 0.659 0.342 0.769 0.538 CB 1.002 14 residues pruned to eliminate duplicates Z: 6 5.506 1.660 0.566 0.475 1.000 0.400 CB 0.971 5 residues pruned to eliminate duplicates Z: 7 4.624 1.619 0.499 0.620 1.000 0.167 CB 0.694 6 residues pruned to eliminate duplicates Z: 7 3.857 1.583 0.666 0.645 0.667 0.333 CB 0.782 7 residues pruned to eliminate duplicates Z: 9 6.569 1.448 0.514 0.664 0.875 0.625 N 1.040 10 residues pruned to eliminate duplicates Z: 7 10.927 1.556 1.055 0.763 1.000 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 10 7.897 1.539 0.582 0.673 1.000 0.333 CB 0.921 9 residues pruned to eliminate duplicates Z: 7 7.225 1.701 0.599 0.726 0.833 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 6.699 1.862 0.423 0.743 1.000 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 9 6.491 1.706 0.365 0.589 1.000 0.750 CB 0.905 9 residues pruned to eliminate duplicates Z: 6 5.613 1.677 0.487 0.540 0.800 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 6 10.119 1.684 0.906 0.735 1.000 0.600 CB 1.141 5 residues pruned to eliminate duplicates Z: 8 11.441 1.816 0.681 0.740 1.000 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 7.416 1.712 0.274 0.608 0.857 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 5.312 1.834 0.514 0.678 0.667 0.333 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 5.991 1.595 0.631 0.514 0.750 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 8.153 1.816 0.539 0.571 0.857 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 9 8.283 1.770 0.514 0.771 1.000 0.625 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 11.621 1.664 0.429 0.776 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 8.757 1.740 0.513 0.860 0.875 0.625 CB 0.989 9 residues pruned to eliminate duplicates Z: 10 10.523 1.742 0.495 0.817 1.000 0.556 CB 1.023 10 residues pruned to eliminate duplicates Z: 6 4.856 1.519 1.322 0.743 0.800 0.800 CB 0.619 5 residues pruned to eliminate duplicates Z: 10 6.704 1.585 0.414 0.580 0.889 0.556 N 1.039 9 residues pruned to eliminate duplicates Z: 6 5.598 1.683 0.132 0.637 0.800 0.400 CB 1.445 6 residues pruned to eliminate duplicates Z: 9 6.441 1.472 0.317 0.685 0.875 0.625 N 1.132 9 residues pruned to eliminate duplicates Z: 16 10.905 1.574 0.338 0.613 1.000 0.600 CB 1.201 19 residues pruned to eliminate duplicates Z: 10 8.464 1.786 0.102 0.711 0.889 0.778 N 1.331 10 residues pruned to eliminate duplicates Z: 8 6.332 1.456 0.576 0.569 0.857 0.571 N 1.138 8 residues pruned to eliminate duplicates Z: 15 9.385 1.555 0.467 0.582 0.857 0.500 N 1.186 15 residues pruned to eliminate duplicates Z: 6 6.777 1.647 0.387 0.640 1.000 0.400 CB 1.164 8 residues pruned to eliminate duplicates Z: 9 7.825 1.713 0.201 0.839 0.875 0.375 N 1.148 9 residues pruned to eliminate duplicates Z: 12 14.384 2.020 0.324 0.729 0.818 0.727 CB 1.612 12 residues pruned to eliminate duplicates Z: 12 18.615 2.100 0.277 0.786 1.000 0.636 CB 1.627 12 residues pruned to eliminate duplicates Z: 19 12.088 1.840 0.321 0.680 0.778 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 12 19.637 2.140 0.232 0.890 1.000 0.727 CB 1.616 12 residues pruned to eliminate duplicates Z: 16 10.906 1.903 0.222 0.656 0.733 0.600 N 1.429 16 residues pruned to eliminate duplicates Z: 16 11.196 1.891 0.275 0.532 0.867 0.733 CB 1.341 16 residues pruned to eliminate duplicates Z: 17 13.394 1.854 0.272 0.618 0.875 0.500 CB 1.451 17 residues pruned to eliminate duplicates Z: 16 9.246 1.898 0.350 0.506 0.733 0.533 CB 1.263 16 residues pruned to eliminate duplicates Z: 18 12.306 1.892 0.469 0.510 0.824 0.588 CB 1.290 18 residues pruned to eliminate duplicates Z: 10 6.752 1.857 0.786 0.346 0.667 0.667 CB 1.204 8 residues pruned to eliminate duplicates Z: 17 18.801 1.832 0.517 0.861 0.938 0.625 CB 1.325 18 residues pruned to eliminate duplicates Z: 16 22.853 1.955 0.448 0.891 0.933 0.733 CB 1.604 16 residues pruned to eliminate duplicates Z: 17 19.863 1.854 0.397 0.895 0.938 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 15 16.814 1.905 0.599 0.836 0.929 0.643 CB 1.189 15 residues pruned to eliminate duplicates Z: 17 6.730 1.881 0.548 0.243 0.688 0.312 CB 1.131 22 residues pruned to eliminate duplicates Z: 6 3.978 1.541 0.477 0.400 1.000 0.200 CA 0.869 6 residues pruned to eliminate duplicates Z: 14 6.373 1.957 0.154 0.277 0.923 0.231 CB 1.092 14 residues pruned to eliminate duplicates Z: 14 8.011 1.814 0.391 0.306 0.923 0.308 CB 1.183 14 residues pruned to eliminate duplicates Z: 13 5.400 2.002 0.116 0.264 0.833 0.417 CB 1.097 13 residues pruned to eliminate duplicates Z: 17 8.474 2.023 0.351 0.232 0.750 0.438 N 1.411 17 residues pruned to eliminate duplicates Z: 13 4.118 1.712 0.076 0.174 0.917 0.500 CB 1.045 12 residues pruned to eliminate duplicates Z: 14 25.847 2.078 0.787 0.671 1.000 0.615 N 1.648 27 residues pruned to eliminate duplicates Z: 12 19.759 2.172 0.482 0.740 1.000 0.727 CB 1.493 12 residues pruned to eliminate duplicates Z: 25 20.394 2.142 0.427 0.522 0.917 0.417 CB 1.454 13 residues pruned to eliminate duplicates Z: 10 20.051 2.211 0.652 0.796 0.889 0.556 CB 1.589 12 residues pruned to eliminate duplicates Z: 11 22.014 2.026 0.761 0.834 1.000 0.800 CB 1.462 10 residues pruned to eliminate duplicates Z: 10 21.388 2.223 0.759 0.840 0.889 0.667 CB 1.531 10 residues pruned to eliminate duplicates Z: 23 23.112 2.150 0.561 0.517 0.955 0.500 CB 1.512 23 residues pruned to eliminate duplicates Z: 24 24.887 2.151 0.707 0.581 0.870 0.435 CB 1.503 26 residues pruned to eliminate duplicates Z: 12 21.641 1.993 0.991 0.664 0.909 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 24 22.743 2.142 0.655 0.538 0.870 0.609 CB 1.482 24 residues pruned to eliminate duplicates Z: 12 6.561 1.597 0.648 0.379 0.727 0.455 CB 1.175 12 residues pruned to eliminate duplicates Z: 10 5.231 1.625 0.611 0.541 0.889 0.444 CB 0.720 10 residues pruned to eliminate duplicates Z: 14 7.642 1.751 0.410 0.573 0.769 0.538 CB 1.041 14 residues pruned to eliminate duplicates Z: 12 8.641 1.603 0.610 0.513 0.909 0.545 N 1.096 12 residues pruned to eliminate duplicates Z: 8 6.043 1.971 0.355 0.280 0.857 0.429 CA 1.279 8 residues pruned to eliminate duplicates Z: 10 6.723 1.702 0.469 0.369 0.889 0.333 CA 1.161 10 residues pruned to eliminate duplicates Z: 42 22.762 1.931 0.630 0.521 0.902 0.561 CB 1.225 42 residues pruned to eliminate duplicates Z: 26 16.457 1.953 0.460 0.535 0.840 0.600 CB 1.327 26 residues pruned to eliminate duplicates Z: 35 20.358 2.012 0.411 0.557 0.882 0.647 CB 1.319 35 residues pruned to eliminate duplicates Z: 28 19.034 2.001 0.297 0.585 0.926 0.667 CB 1.405 28 residues pruned to eliminate duplicates Z: 30 20.562 2.011 0.421 0.513 0.931 0.552 CB 1.416 30 residues pruned to eliminate duplicates Z: 36 24.318 2.006 0.499 0.570 0.914 0.543 CB 1.397 36 residues pruned to eliminate duplicates Z: 29 17.176 1.991 0.487 0.548 0.929 0.571 CB 1.127 29 residues pruned to eliminate duplicates Z: 42 22.191 1.956 0.395 0.560 0.951 0.634 CB 1.260 42 residues pruned to eliminate duplicates Z: 19 11.647 1.856 0.754 0.404 0.778 0.444 CB 1.199 19 residues pruned to eliminate duplicates Z: 41 24.404 1.980 0.446 0.589 0.950 0.650 CB 1.302 41 residues pruned to eliminate duplicates Z: 39 22.835 1.954 0.531 0.567 0.921 0.684 CB 1.260 39 residues pruned to eliminate duplicates Z: 26 18.007 1.979 0.510 0.525 0.880 0.640 CB 1.337 26 residues pruned to eliminate duplicates Z: 23 15.290 2.002 0.440 0.506 0.955 0.636 CB 1.178 23 residues pruned to eliminate duplicates Z: 25 13.896 1.974 0.346 0.440 0.875 0.542 CB 1.298 25 residues pruned to eliminate duplicates Z: 35 16.746 1.952 0.507 0.413 0.941 0.559 CB 1.136 35 residues pruned to eliminate duplicates Z: 22 15.880 2.028 0.346 0.512 1.000 0.714 CB 1.254 22 residues pruned to eliminate duplicates Z: 25 13.606 1.984 0.373 0.454 0.917 0.583 CB 1.166 25 residues pruned to eliminate duplicates Z: 22 15.529 1.956 0.480 0.550 0.905 0.667 CB 1.232 22 residues pruned to eliminate duplicates Z: 25 15.313 1.978 0.571 0.419 0.917 0.625 CB 1.194 25 residues pruned to eliminate duplicates Z: 41 16.903 1.896 0.386 0.447 0.850 0.475 CB 1.263 41 residues pruned to eliminate duplicates Z: 43 24.600 1.956 0.554 0.556 0.929 0.667 CB 1.273 43 residues pruned to eliminate duplicates Z: 22 15.592 1.981 0.699 0.478 0.952 0.524 CB 1.086 22 residues pruned to eliminate duplicates Z: 16 7.456 1.848 0.485 0.436 0.867 0.467 CB 0.865 16 residues pruned to eliminate duplicates Z: 14 8.369 1.923 0.422 0.502 1.000 0.462 CB 0.847 14 residues pruned to eliminate duplicates Z: 15 12.531 1.904 0.569 0.541 1.000 0.643 CB 1.077 26 residues pruned to eliminate duplicates Z: 6 3.504 1.625 0.356 0.442 1.000 0.800 CB 0.755 6 residues pruned to eliminate duplicates Z: 9 10.885 1.932 0.619 0.571 1.000 0.625 CB 1.149 9 residues pruned to eliminate duplicates Z: 7 4.294 1.377 0.379 0.516 0.833 0.500 N 1.090 12 residues pruned to eliminate duplicates Z: 7 6.473 1.471 0.514 0.488 1.000 0.500 CB 1.201 Z: 9 4.697 1.645 0.519 0.385 0.625 0.500 CB 1.202 6 residues pruned to eliminate duplicates Z: 6 5.150 1.612 0.110 0.664 1.000 0.800 N 1.106 6 residues pruned to eliminate duplicates Z: 11 7.619 1.787 0.429 0.406 0.800 0.600 N 1.302 11 residues pruned to eliminate duplicates Z: 6 5.918 1.592 0.531 0.587 0.800 0.400 N 1.249 6 residues pruned to eliminate duplicates Z: 15 7.033 1.707 0.373 0.236 0.929 0.357 CB 1.174 17 residues pruned to eliminate duplicates Z: 6 4.472 1.595 0.462 0.475 0.800 0.400 N 1.100 5 residues pruned to eliminate duplicates Z: 6 5.111 1.613 0.198 0.433 1.000 0.800 CB 1.268 12 residues pruned to eliminate duplicates Z: 7 3.787 1.634 0.305 0.432 0.667 0.333 N 1.167 7 residues pruned to eliminate duplicates Z: 31 19.415 2.113 0.356 0.534 0.833 0.400 CB 1.436 31 residues pruned to eliminate duplicates Z: 16 11.789 2.005 0.221 0.517 0.867 0.333 CB 1.410 16 residues pruned to eliminate duplicates Z: 21 26.812 2.100 0.526 0.749 0.950 0.650 CB 1.576 21 residues pruned to eliminate duplicates Z: 14 9.778 1.924 0.411 0.488 0.846 0.462 CB 1.195 14 residues pruned to eliminate duplicates Z: 28 26.970 2.143 0.514 0.659 0.926 0.593 CB 1.490 31 residues pruned to eliminate duplicates Z: 18 24.610 2.110 0.357 0.877 1.000 0.824 CB 1.514 18 residues pruned to eliminate duplicates Z: 43 24.263 2.167 0.485 0.488 0.833 0.476 CB 1.414 52 residues pruned to eliminate duplicates Z: 17 24.359 2.031 0.609 0.840 0.938 0.688 CB 1.483 17 residues pruned to eliminate duplicates Z: 48 19.448 2.046 0.411 0.446 0.787 0.340 CB 1.320 48 residues pruned to eliminate duplicates Z: 32 24.105 2.125 0.470 0.557 0.903 0.387 CB 1.451 32 residues pruned to eliminate duplicates Z: 34 23.861 2.124 0.528 0.525 0.879 0.333 CB 1.421 34 residues pruned to eliminate duplicates Z: 51 30.751 2.184 0.510 0.564 0.860 0.460 CB 1.441 51 residues pruned to eliminate duplicates Z: 38 21.386 2.179 0.432 0.523 0.838 0.459 CB 1.314 38 residues pruned to eliminate duplicates Z: 31 23.296 2.139 0.406 0.614 0.900 0.400 CB 1.410 31 residues pruned to eliminate duplicates Z: 37 25.912 2.202 0.471 0.555 0.889 0.417 CB 1.422 37 residues pruned to eliminate duplicates Z: 34 22.113 2.087 0.421 0.592 0.848 0.394 CB 1.401 34 residues pruned to eliminate duplicates Z: 30 24.046 2.142 0.413 0.611 0.897 0.621 CB 1.481 30 residues pruned to eliminate duplicates Z: 39 22.208 2.203 0.378 0.523 0.816 0.421 CB 1.422 39 residues pruned to eliminate duplicates Z: 31 24.181 2.139 0.323 0.639 0.900 0.600 CB 1.523 31 residues pruned to eliminate duplicates Z: 12 10.226 2.130 0.261 0.525 0.909 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 9 10.802 2.258 0.250 0.530 0.875 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 31 25.957 2.154 0.451 0.634 0.900 0.500 CB 1.486 31 residues pruned to eliminate duplicates Z: 16 10.877 2.072 0.418 0.526 0.800 0.400 CB 1.165 16 residues pruned to eliminate duplicates Z: 29 17.378 2.052 0.445 0.473 0.857 0.464 CB 1.328 29 residues pruned to eliminate duplicates Z: 30 14.469 2.153 0.296 0.429 0.793 0.414 CB 1.306 30 residues pruned to eliminate duplicates Z: 42 22.744 2.132 0.484 0.490 0.829 0.341 CB 1.368 42 residues pruned to eliminate duplicates Z: 42 20.485 2.156 0.591 0.454 0.707 0.293 CB 1.381 42 residues pruned to eliminate duplicates Z: 46 23.129 2.131 0.390 0.497 0.844 0.467 CB 1.382 46 residues pruned to eliminate duplicates Z: 21 12.518 2.284 0.388 0.319 0.750 0.300 CB 1.437 21 residues pruned to eliminate duplicates Z: 20 9.376 2.210 0.356 0.321 0.737 0.474 CB 1.187 20 residues pruned to eliminate duplicates Z: 43 20.470 2.086 0.419 0.434 0.810 0.357 CB 1.412 43 residues pruned to eliminate duplicates Z: 40 15.421 2.114 0.255 0.381 0.795 0.385 CB 1.329 40 residues pruned to eliminate duplicates Z: 50 24.026 2.090 0.443 0.447 0.857 0.408 CB 1.403 50 residues pruned to eliminate duplicates Z: 35 18.482 2.146 0.485 0.447 0.824 0.382 CB 1.275 35 residues pruned to eliminate duplicates Z: 25 11.286 2.102 0.476 0.284 0.708 0.292 CB 1.337 25 residues pruned to eliminate duplicates Z: 29 17.002 2.272 0.374 0.405 0.786 0.429 CB 1.447 29 residues pruned to eliminate duplicates Z: 43 24.535 2.171 0.483 0.491 0.857 0.310 CB 1.384 40 residues pruned to eliminate duplicates Z: 14 26.137 2.166 0.532 0.795 1.000 0.846 CB 1.687 14 residues pruned to eliminate duplicates Z: 14 23.138 2.257 0.677 0.708 0.923 0.692 CB 1.521 14 residues pruned to eliminate duplicates Z: 33 18.207 2.169 0.547 0.468 0.750 0.469 CB 1.322 33 residues pruned to eliminate duplicates Z: 14 14.310 1.854 1.053 0.552 0.846 0.615 CB 1.171 14 residues pruned to eliminate duplicates Z: 10 17.851 2.005 1.055 0.755 0.778 0.667 N 1.479 10 residues pruned to eliminate duplicates Z: 10 12.963 1.939 1.083 0.437 0.778 0.444 N 1.468 10 residues pruned to eliminate duplicates Z: 9 14.979 2.176 0.479 0.596 0.875 0.500 CB 1.716 9 residues pruned to eliminate duplicates Z: 23 16.816 2.188 0.605 0.452 0.818 0.500 CB 1.311 23 residues pruned to eliminate duplicates Z: 31 18.763 2.260 0.430 0.443 0.800 0.500 CB 1.405 31 residues pruned to eliminate duplicates Z: 10 14.159 2.049 0.502 0.568 0.889 0.667 N 1.615 10 residues pruned to eliminate duplicates Z: 11 15.193 2.145 0.575 0.481 0.900 0.500 N 1.611 11 residues pruned to eliminate duplicates Z: 10 7.858 1.867 0.492 0.477 0.889 0.444 CB 1.082 11 residues pruned to eliminate duplicates Z: 6 5.252 1.918 0.618 0.563 1.000 0.600 CB 0.712 6 residues pruned to eliminate duplicates Z: 9 3.471 1.817 0.365 0.366 0.750 0.250 CB 0.762 9 residues pruned to eliminate duplicates Z: 7 8.880 2.074 0.636 0.532 0.833 0.667 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 12.616 1.794 0.486 0.880 1.000 0.714 N 1.296 6 residues pruned to eliminate duplicates Z: 10 12.441 1.727 0.453 0.851 1.000 0.444 N 1.224 10 residues pruned to eliminate duplicates Z: 10 10.676 1.708 0.217 0.847 1.000 0.444 N 1.270 10 residues pruned to eliminate duplicates Z: 9 10.731 1.783 0.215 0.777 1.000 0.375 N 1.371 9 residues pruned to eliminate duplicates Z: 17 12.274 1.635 0.447 0.675 0.875 0.250 CB 1.262 17 residues pruned to eliminate duplicates Z: 18 12.642 1.765 0.283 0.648 0.941 0.353 CB 1.253 18 residues pruned to eliminate duplicates Z: 18 14.358 1.787 0.332 0.710 0.941 0.353 N 1.284 21 residues pruned to eliminate duplicates Z: 19 12.999 1.743 0.397 0.635 0.889 0.389 N 1.248 18 residues pruned to eliminate duplicates Z: 13 12.098 1.703 0.529 0.755 1.000 0.333 N 1.069 12 residues pruned to eliminate duplicates Z: 12 10.458 1.709 0.489 0.711 0.909 0.636 N 1.126 12 residues pruned to eliminate duplicates Z: 15 8.807 1.680 0.319 0.498 0.929 0.357 N 1.146 15 residues pruned to eliminate duplicates Z: 18 11.357 1.719 0.318 0.631 0.941 0.471 CB 1.142 18 residues pruned to eliminate duplicates Z: 16 9.367 1.790 0.149 0.646 0.867 0.333 CB 1.184 16 residues pruned to eliminate duplicates Z: 22 12.261 1.676 0.389 0.577 0.857 0.238 CB 1.245 19 residues pruned to eliminate duplicates Z: 7 6.740 1.684 0.209 0.554 1.000 0.833 CB 1.282 7 residues pruned to eliminate duplicates Z: 16 12.017 1.974 0.294 0.492 0.800 0.400 N 1.530 16 residues pruned to eliminate duplicates Z: 18 12.786 2.054 0.433 0.320 0.882 0.412 CB 1.456 16 residues pruned to eliminate duplicates Z: 7 6.898 1.820 0.865 0.304 0.667 0.167 CA 1.548 Z: 18 13.913 2.084 0.272 0.439 0.941 0.353 CB 1.440 25 residues pruned to eliminate duplicates Z: 19 12.676 2.025 0.431 0.340 0.833 0.444 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 10.419 1.964 0.305 0.330 0.833 0.333 CB 1.385 22 residues pruned to eliminate duplicates Z: 8 8.195 1.779 0.711 0.435 0.714 0.429 CB 1.524 8 residues pruned to eliminate duplicates Z: 22 16.512 1.940 0.478 0.378 1.000 0.286 N 1.431 26 residues pruned to eliminate duplicates Z: 7 3.356 1.839 -0.263 0.592 0.833 0.333 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 5.219 1.878 -0.058 0.732 1.000 0.400 N 1.071 6 residues pruned to eliminate duplicates Z: 6 2.539 1.844 -0.100 0.599 0.800 0.400 CB 0.779 6 residues pruned to eliminate duplicates Z: 18 13.392 1.805 0.642 0.609 0.882 0.471 CB 1.120 18 residues pruned to eliminate duplicates Z: 22 25.205 1.930 0.521 0.856 1.000 0.810 CB 1.381 22 residues pruned to eliminate duplicates Z: 18 21.934 1.920 0.525 0.885 0.882 0.706 CB 1.487 18 residues pruned to eliminate duplicates Z: 18 21.052 1.993 0.601 0.762 0.941 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 16 15.194 1.950 0.588 0.654 0.800 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 11 16.651 2.157 0.573 0.688 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 28.423 2.146 0.751 0.814 1.000 0.636 CB 1.736 12 residues pruned to eliminate duplicates Z: 12 17.078 2.036 0.883 0.604 0.818 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 17.240 2.039 0.540 0.669 1.000 0.375 N 1.660 9 residues pruned to eliminate duplicates Z: 15 18.545 1.995 0.571 0.729 0.857 0.643 N 1.502 15 residues pruned to eliminate duplicates Z: 13 18.713 2.064 0.575 0.699 0.833 0.500 CB 1.663 13 residues pruned to eliminate duplicates Z: 14 18.247 2.066 0.632 0.673 0.846 0.538 N 1.512 14 residues pruned to eliminate duplicates Z: 11 15.503 2.025 0.458 0.666 0.900 0.300 CB 1.583 11 residues pruned to eliminate duplicates Z: 14 26.373 2.082 0.583 0.827 1.000 0.615 CB 1.674 14 residues pruned to eliminate duplicates Z: 14 25.107 1.940 0.767 0.803 1.000 0.538 CB 1.559 14 residues pruned to eliminate duplicates Z: 10 5.399 1.823 0.813 0.369 0.556 0.000 N 1.128 9 residues pruned to eliminate duplicates 419 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 11 D: 26 E: 16 F: 14 G: 21 H: 24 I: 9 J: 8 K: 11 L: 12 M: 16 N: 24 O: 43 P: 9 Q: 27 R: 54 S: 8 T: 23 U: 22 V: 23 CC for partial structure against native data = 21.15 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.567, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.693, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3276 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 689 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 40 16.286 1.863 0.442 0.483 0.846 0.590 CB 1.167 B: 16 15.255 1.940 0.178 0.868 1.000 0.733 CB 1.260 C: 11 14.847 2.120 0.415 0.795 0.900 0.700 CB 1.342 D: 10 24.942 2.138 0.909 0.757 1.000 0.556 CA 1.621 11 residues pruned to eliminate duplicates E: 15 14.490 1.863 0.281 0.835 0.929 0.786 CB 1.309 F: 10 7.150 2.046 0.374 0.244 0.778 0.444 CB 1.466 G: 16 22.883 2.095 0.319 0.894 1.000 1.000 CB 1.535 H: 11 24.228 2.091 0.967 0.791 0.900 0.700 N 1.603 9 residues pruned to eliminate duplicates I: 8 7.555 1.774 0.444 0.775 0.857 0.571 CB 1.020 J: 12 21.497 2.151 0.957 0.741 0.909 0.727 CB 1.365 K: 6 4.373 1.563 0.904 0.774 0.800 0.800 CB 0.645 L: 7 5.261 1.917 0.118 0.466 1.000 0.667 CB 1.038 M: 12 20.415 1.991 0.703 0.771 1.000 0.636 CB 1.428 11 residues pruned to eliminate duplicates N: 18 20.162 1.924 0.299 0.915 1.000 0.882 CB 1.382 15 residues pruned to eliminate duplicates O: 13 11.774 1.813 0.534 0.494 0.917 0.583 CB 1.341 P: 14 4.876 1.508 0.350 0.274 0.769 0.462 N 1.115 Q: 15 12.407 2.061 0.637 0.824 0.857 0.643 CB 0.866 15 residues pruned to eliminate duplicates R: 8 11.755 1.889 0.768 0.655 1.000 0.714 CB 1.152 8 residues pruned to eliminate duplicates S: 10 4.189 1.941 -0.215 0.456 0.778 0.556 CB 1.232 T: 10 10.393 1.848 0.785 0.646 0.778 0.333 N 1.178 U: 11 6.073 2.012 0.123 0.318 0.800 0.200 CB 1.298 8 1.790 1.480 0.133 0.565 0.714 0.571 CB 0.530 ? V: 9 10.372 1.937 0.094 0.788 1.000 0.875 CB 1.344 W: 16 19.221 2.030 0.274 0.856 1.000 0.800 CB 1.416 16 residues pruned to eliminate duplicates X: 13 18.843 2.129 0.460 0.777 1.000 0.833 CB 1.371 13 residues pruned to eliminate duplicates Y: 14 15.704 2.109 0.395 0.608 0.846 0.769 CB 1.580 14 residues pruned to eliminate duplicates Z: 15 12.741 2.012 0.497 0.388 0.786 0.429 N 1.619 18 residues pruned to eliminate duplicates Z: 36 27.760 2.190 0.580 0.547 0.886 0.571 CB 1.462 30 residues pruned to eliminate duplicates Z: 7 5.992 1.846 0.926 0.716 0.833 0.500 CB 0.679 Z: 19 13.990 2.039 0.422 0.393 0.778 0.333 CB 1.637 21 residues pruned to eliminate duplicates Z: 7 3.220 1.736 0.585 0.650 0.833 0.500 CB 0.499 Z: 16 11.344 2.009 0.343 0.373 0.933 0.267 CB 1.333 10 residues pruned to eliminate duplicates Z: 17 19.346 2.044 0.318 0.860 0.938 0.875 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 19.746 2.013 0.679 0.685 1.000 0.545 N 1.486 10 residues pruned to eliminate duplicates Z: 8 14.429 1.996 0.324 0.904 1.000 1.000 CB 1.470 9 residues pruned to eliminate duplicates Z: 14 23.772 2.092 0.605 0.759 1.000 0.769 CB 1.558 12 residues pruned to eliminate duplicates Z: 16 21.057 1.829 0.702 0.779 0.933 0.667 N 1.463 19 residues pruned to eliminate duplicates Z: 18 12.551 2.002 0.269 0.389 0.882 0.529 CB 1.528 20 residues pruned to eliminate duplicates Z: 14 6.724 1.695 0.533 0.752 0.846 0.692 CB 0.678 9 residues pruned to eliminate duplicates Z: 9 2.995 1.487 0.494 0.411 0.750 0.500 CB 0.698 Z: 18 11.980 1.791 0.233 0.744 0.941 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 17 7.642 2.046 0.255 0.251 0.812 0.312 CB 1.220 17 residues pruned to eliminate duplicates Z: 15 22.768 1.958 0.951 0.754 0.929 0.571 CB 1.368 13 residues pruned to eliminate duplicates Z: 11 11.384 2.039 0.459 0.480 0.900 0.700 CB 1.371 10 residues pruned to eliminate duplicates Z: 6 3.454 1.943 0.108 0.437 0.600 0.400 CB 1.276 Z: 7 14.131 1.943 0.526 0.848 1.000 0.833 CB 1.442 7 residues pruned to eliminate duplicates Z: 17 6.528 1.661 0.166 0.360 0.812 0.500 CB 1.206 Z: 12 13.034 2.127 0.382 0.341 0.909 0.364 CB 1.749 12 residues pruned to eliminate duplicates Z: 6 5.863 1.949 0.260 0.348 0.800 0.400 CB 1.573 Z: 6 4.639 1.688 0.290 0.425 0.800 0.600 CB 1.288 Z: 18 21.385 1.958 0.677 0.799 0.941 0.588 CB 1.292 16 residues pruned to eliminate duplicates Z: 14 24.517 2.127 0.433 0.783 1.000 0.846 CB 1.740 15 residues pruned to eliminate duplicates Z: 8 5.412 1.617 0.296 0.753 0.857 0.571 CB 0.909 Z: 6 2.642 1.359 0.757 0.498 0.600 0.600 N 0.826 Z: 13 17.280 2.022 0.467 0.778 0.917 0.833 CB 1.436 13 residues pruned to eliminate duplicates Z: 11 14.721 1.867 0.591 0.774 0.900 0.800 CB 1.367 11 residues pruned to eliminate duplicates Z: 17 6.319 1.846 0.553 0.405 0.625 0.375 CB 0.974 17 residues pruned to eliminate duplicates Z: 20 19.503 1.971 0.679 0.819 0.947 0.579 CB 1.082 20 residues pruned to eliminate duplicates Z: 7 12.947 2.050 0.964 0.754 1.000 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 19 9.808 1.664 0.253 0.865 1.000 0.889 CB 0.813 Z: 12 18.655 2.015 0.719 0.796 0.909 0.818 N 1.378 12 residues pruned to eliminate duplicates Z: 16 16.558 1.830 0.498 0.803 0.933 0.533 CB 1.282 15 residues pruned to eliminate duplicates Z: 6 10.489 1.960 0.458 0.723 1.000 0.600 CB 1.342 6 residues pruned to eliminate duplicates Z: 18 14.263 1.904 0.437 0.548 0.824 0.412 CB 1.465 14 residues pruned to eliminate duplicates Z: 7 2.986 1.909 0.649 0.873 1.000 0.833 CB 0.282 Z: 13 26.330 2.088 0.700 0.829 1.000 0.917 CB 1.612 14 residues pruned to eliminate duplicates Z: 6 4.972 1.746 0.892 0.557 0.800 0.400 CB 0.796 7 residues pruned to eliminate duplicates Z: 12 5.690 1.603 0.664 0.624 0.727 0.455 CB 0.787 11 residues pruned to eliminate duplicates Z: 8 5.404 1.883 0.048 0.431 0.857 0.714 CB 1.297 6 residues pruned to eliminate duplicates Z: 8 6.395 1.644 0.389 0.603 0.857 0.714 CB 1.120 Z: 7 12.828 1.944 0.457 0.838 1.000 0.833 O 1.381 Z: 42 22.686 2.098 0.505 0.491 0.829 0.512 CB 1.365 41 residues pruned to eliminate duplicates Z: 12 11.972 1.699 0.451 0.880 0.909 0.909 CB 1.167 5 residues pruned to eliminate duplicates Z: 9 3.155 1.463 0.124 0.639 0.750 0.375 CB 0.794 Z: 15 8.087 1.570 0.968 0.371 0.786 0.214 N 1.023 Z: 15 11.142 1.820 0.175 0.774 0.857 0.714 CB 1.276 15 residues pruned to eliminate duplicates Z: 13 7.455 1.830 0.627 0.359 0.750 0.417 CB 1.122 6 residues pruned to eliminate duplicates Z: 9 2.669 1.629 0.450 0.187 0.500 0.500 N 1.163 Z: 9 7.525 1.960 -0.001 0.567 0.875 0.500 CB 1.455 Z: 9 6.237 1.936 0.685 0.820 1.000 0.750 CB 0.512 9 residues pruned to eliminate duplicates Z: 9 7.167 1.666 0.492 0.733 1.000 0.625 CB 0.827 Z: 10 17.852 1.916 0.819 0.832 1.000 0.667 CA 1.281 10 residues pruned to eliminate duplicates Z: 6 4.517 1.713 0.391 0.473 0.800 0.800 CB 1.090 Z: 21 13.885 1.942 0.527 0.401 0.800 0.350 N 1.452 19 residues pruned to eliminate duplicates Z: 7 3.981 1.716 0.108 0.338 0.833 0.333 CB 1.224 7 residues pruned to eliminate duplicates Z: 15 10.826 1.940 0.196 0.564 0.929 0.429 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 3.092 1.687 0.571 0.318 0.833 0.500 CB 0.699 Z: 35 19.171 1.900 0.573 0.522 0.912 0.618 CB 1.180 38 residues pruned to eliminate duplicates Z: 7 5.651 1.420 0.567 0.672 0.833 0.500 C 1.062 Z: 9 3.703 1.762 0.388 0.305 0.625 0.500 CB 1.063 Z: 7 8.893 1.770 0.492 0.813 1.000 1.000 CB 1.047 7 residues pruned to eliminate duplicates Z: 19 7.537 1.762 0.398 0.309 0.722 0.333 CB 1.235 9 residues pruned to eliminate duplicates Z: 13 5.677 1.703 0.131 0.365 0.833 0.417 CB 1.180 13 residues pruned to eliminate duplicates Z: 6 6.274 1.591 0.606 0.842 0.800 0.600 CB 1.023 Z: 7 4.795 1.389 0.770 0.687 0.833 0.667 CB 0.805 Z: 6 5.894 1.687 0.490 0.746 0.800 0.800 N 1.052 Z: 10 8.347 1.544 0.473 0.785 1.000 0.889 CB 0.952 9 residues pruned to eliminate duplicates Z: 10 11.707 1.840 0.488 0.802 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 7 4.662 1.687 0.525 0.249 0.833 0.333 CB 1.185 6 1.527 1.680 0.101 0.670 1.000 0.400 CB 0.316 ? Z: 9 5.694 1.669 0.548 0.239 0.875 0.625 CB 1.204 Z: 16 16.303 1.803 0.474 0.890 1.000 0.667 CB 1.139 13 residues pruned to eliminate duplicates Z: 19 12.710 1.970 0.298 0.445 0.889 0.556 N 1.395 19 residues pruned to eliminate duplicates Z: 10 7.686 1.703 0.060 0.740 0.889 0.333 CB 1.288 Z: 11 16.718 2.142 0.524 0.773 0.900 0.900 CB 1.414 11 residues pruned to eliminate duplicates Z: 8 10.830 1.707 0.584 0.822 0.857 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 7.031 1.817 0.026 0.838 1.000 0.833 CB 1.152 Z: 18 14.018 1.817 0.638 0.763 0.882 0.706 CB 1.025 17 residues pruned to eliminate duplicates Z: 7 2.451 1.331 1.088 0.249 0.500 0.500 N 0.961 Z: 15 15.156 1.916 0.666 0.727 0.857 0.500 CB 1.206 15 residues pruned to eliminate duplicates Z: 12 4.322 1.794 0.382 0.228 0.727 0.273 CB 0.993 Z: 10 6.188 1.637 0.210 0.601 0.778 0.667 CB 1.216 9 residues pruned to eliminate duplicates Z: 13 17.201 1.794 0.667 0.765 1.000 0.417 N 1.313 Z: 8 9.683 1.700 0.650 0.804 0.857 0.857 CB 1.168 8 residues pruned to eliminate duplicates Z: 15 23.217 2.014 0.566 0.861 0.929 0.857 CB 1.557 25 residues pruned to eliminate duplicates Z: 8 4.303 1.889 -0.131 0.742 1.000 0.857 CB 0.797 9 residues pruned to eliminate duplicates Z: 13 15.946 1.937 0.505 0.639 0.917 0.750 CB 1.513 13 residues pruned to eliminate duplicates Z: 11 3.381 1.602 0.446 0.320 0.800 0.300 CB 0.703 Z: 6 3.778 1.900 0.263 0.831 0.800 0.600 CB 0.661 Z: 7 3.441 2.057 -0.358 0.334 0.833 0.333 CB 1.530 5 residues pruned to eliminate duplicates Z: 16 18.935 1.948 0.626 0.857 0.933 0.667 CB 1.219 20 residues pruned to eliminate duplicates Z: 8 5.585 1.709 -0.086 0.632 0.857 0.714 CB 1.393 8 residues pruned to eliminate duplicates Z: 7 5.107 1.790 0.777 0.689 1.000 0.667 CB 0.552 Z: 9 3.883 1.827 0.350 0.660 0.875 0.500 CB 0.548 Z: 9 11.277 1.777 0.672 0.652 0.750 0.625 CB 1.553 9 residues pruned to eliminate duplicates Z: 16 26.056 2.207 0.454 0.873 1.000 0.800 CB 1.527 16 residues pruned to eliminate duplicates Z: 15 14.869 1.879 0.713 0.850 0.786 0.643 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 8.382 1.669 0.365 0.866 1.000 0.667 CB 1.100 6 residues pruned to eliminate duplicates Z: 6 2.990 1.435 0.312 0.670 0.800 0.400 CB 0.759 Z: 12 11.114 1.978 0.367 0.649 0.818 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 3.274 1.655 0.177 0.514 1.000 0.667 CB 0.677 7 residues pruned to eliminate duplicates Z: 13 5.899 2.047 0.568 0.161 0.583 0.417 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 4.856 1.468 0.595 0.733 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 13 9.983 1.741 0.271 0.835 1.000 0.833 CB 0.975 13 residues pruned to eliminate duplicates Z: 8 2.893 1.638 0.263 0.409 0.857 0.429 CB 0.679 Z: 6 3.329 1.283 0.027 0.633 1.000 0.800 N 0.997 Z: 13 9.981 1.647 0.628 0.706 0.833 0.667 N 1.070 13 residues pruned to eliminate duplicates Z: 16 13.723 1.830 0.650 0.850 1.000 0.867 CB 0.869 16 residues pruned to eliminate duplicates Z: 18 14.849 2.028 0.288 0.413 1.000 0.529 N 1.510 20 residues pruned to eliminate duplicates Z: 15 6.302 1.973 0.377 0.294 0.857 0.357 CB 0.911 27 residues pruned to eliminate duplicates Z: 12 10.997 1.866 0.573 0.403 0.909 0.636 N 1.376 12 residues pruned to eliminate duplicates Z: 18 11.036 1.657 0.735 0.818 0.882 0.588 CB 0.800 15 residues pruned to eliminate duplicates Z: 7 3.874 1.559 0.764 0.136 0.833 0.333 N 1.085 Z: 7 6.465 1.545 0.742 0.665 0.833 0.500 CB 1.010 Z: 7 2.896 1.319 0.233 0.412 0.833 0.333 CB 0.957 Z: 6 2.559 1.415 0.483 0.536 0.600 0.400 N 0.877 Z: 33 25.389 2.212 0.397 0.600 0.906 0.625 CB 1.457 33 residues pruned to eliminate duplicates Z: 11 8.579 1.732 0.254 0.569 1.000 0.400 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 5.518 1.633 0.613 0.369 0.700 0.500 N 1.090 Z: 6 5.971 1.942 0.425 0.350 0.800 0.400 CB 1.420 6 residues pruned to eliminate duplicates Z: 6 5.366 1.984 -0.055 0.813 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates Z: 12 7.738 1.930 0.347 0.435 0.727 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 20 5.984 1.530 0.417 0.295 0.842 0.632 CB 0.946 Z: 6 3.561 1.330 0.325 0.489 0.800 0.600 O 1.142 Z: 8 4.941 1.630 0.342 0.872 1.000 0.714 CB 0.622 Z: 11 4.337 1.459 0.246 0.632 0.700 0.600 N 0.952 Z: 12 11.956 1.937 0.542 0.889 0.909 0.818 CB 0.956 12 residues pruned to eliminate duplicates Z: 6 5.992 1.665 0.481 0.800 0.800 0.800 CB 1.045 Z: 8 4.292 1.311 0.775 0.367 0.714 0.571 CB 1.125 Z: 7 3.566 1.518 0.195 0.575 0.833 0.500 CB 0.896 Z: 28 22.646 2.047 0.526 0.594 0.889 0.593 CB 1.435 34 residues pruned to eliminate duplicates Z: 6 2.850 1.597 0.816 0.578 0.400 0.400 CB 1.019 6 residues pruned to eliminate duplicates 8 1.328 1.414 0.202 0.197 0.571 0.429 CB 0.741 ? Z: 9 5.397 1.763 0.596 0.396 0.625 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 10 4.776 1.466 0.713 0.370 0.778 0.333 N 0.937 9 residues pruned to eliminate duplicates Z: 9 5.744 1.875 0.162 0.400 0.875 0.500 N 1.183 9 residues pruned to eliminate duplicates Z: 7 6.136 1.749 0.017 0.629 0.833 0.667 CA 1.497 7 residues pruned to eliminate duplicates Z: 12 3.983 1.647 -0.075 0.404 1.000 0.636 CB 0.871 12 residues pruned to eliminate duplicates Z: 23 17.233 2.045 0.497 0.552 0.864 0.455 CB 1.321 32 residues pruned to eliminate duplicates Z: 9 5.892 1.630 0.276 0.568 0.875 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 8 2.572 1.886 0.432 0.071 0.714 0.429 CB 0.882 Z: 8 10.343 1.955 0.222 0.850 0.857 0.714 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 4.596 1.962 -0.047 0.817 1.000 0.833 CB 0.762 7 residues pruned to eliminate duplicates Z: 7 5.539 1.441 0.844 0.477 0.667 0.500 N 1.306 7 residues pruned to eliminate duplicates Z: 6 4.273 1.631 0.416 0.525 0.800 0.600 N 1.009 6 residues pruned to eliminate duplicates Z: 8 8.925 2.129 0.620 0.290 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 8 7.571 1.599 0.772 0.840 1.000 0.714 CB 0.754 8 residues pruned to eliminate duplicates Z: 8 9.898 1.836 0.374 0.817 0.857 0.571 CB 1.314 16 residues pruned to eliminate duplicates Z: 13 9.887 2.023 0.504 0.283 0.833 0.500 CB 1.437 13 residues pruned to eliminate duplicates Z: 9 5.247 1.638 0.202 0.824 0.875 0.625 CB 0.813 Z: 21 11.546 1.984 0.467 0.415 0.800 0.350 CB 1.213 21 residues pruned to eliminate duplicates Z: 9 5.691 1.608 0.188 0.526 1.000 0.375 CB 1.027 Z: 11 5.809 1.638 0.401 0.268 0.800 0.300 O 1.303 Z: 6 2.653 1.306 0.550 0.346 0.800 0.600 N 0.867 Z: 7 2.207 1.512 0.148 0.296 0.833 0.500 CB 0.782 7 residues pruned to eliminate duplicates Z: 12 6.943 1.688 0.555 0.310 0.818 0.364 CB 1.204 12 residues pruned to eliminate duplicates Z: 14 19.879 1.907 0.623 0.886 1.000 0.692 N 1.285 14 residues pruned to eliminate duplicates Z: 8 3.495 1.600 0.062 0.506 0.857 0.571 CB 0.902 Z: 6 3.518 1.473 0.166 0.565 0.800 0.600 CB 1.076 Z: 6 5.398 1.561 0.399 0.498 1.000 0.400 CB 1.108 Z: 6 2.147 1.062 0.660 0.348 1.000 0.400 CB 0.642 Z: 8 4.664 1.664 0.427 0.746 0.714 0.571 CB 0.834 6 residues pruned to eliminate duplicates Z: 13 16.270 1.963 0.578 0.792 0.917 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 20 12.382 1.916 0.437 0.396 0.789 0.368 N 1.458 20 residues pruned to eliminate duplicates Z: 6 2.063 1.458 0.222 0.293 0.800 0.400 CB 0.816 Z: 10 4.551 1.656 0.007 0.428 1.000 0.444 N 0.981 Z: 8 2.562 1.478 0.171 0.328 0.714 0.714 N 0.946 Z: 6 3.702 1.424 0.204 0.463 1.000 0.600 CB 1.003 Z: 12 4.804 1.804 0.305 0.241 0.818 0.273 CB 1.014 Z: 8 8.542 1.848 0.883 0.631 0.857 0.857 CB 0.957 8 residues pruned to eliminate duplicates Z: 14 14.409 1.826 0.442 0.727 0.846 0.615 CB 1.462 14 residues pruned to eliminate duplicates Z: 13 2.231 1.680 -0.040 0.224 0.833 0.083 CB 0.662 13 residues pruned to eliminate duplicates Z: 11 8.069 1.681 0.394 0.743 0.900 0.800 N 0.973 11 residues pruned to eliminate duplicates Z: 8 3.324 1.566 -0.070 0.699 0.857 0.857 CB 0.839 8 residues pruned to eliminate duplicates Z: 10 3.792 1.543 0.272 0.354 0.778 0.444 C 0.970 Z: 11 2.774 1.520 0.072 0.200 0.700 0.200 CB 1.098 Z: 9 3.698 1.579 0.272 0.326 0.625 0.375 O 1.262 Z: 12 11.787 1.679 0.286 0.760 1.000 0.818 N 1.307 11 residues pruned to eliminate duplicates Z: 7 4.038 1.810 0.422 0.221 0.833 0.167 C 1.065 Z: 8 6.156 1.535 0.536 0.440 0.857 0.429 CB 1.226 Z: 8 2.064 1.696 0.004 0.076 0.857 0.429 CB 0.929 9 residues pruned to eliminate duplicates Z: 6 6.530 1.490 0.590 0.714 0.800 0.400 CA 1.269 Z: 6 5.812 1.677 0.073 0.835 1.000 0.800 O 1.081 6 residues pruned to eliminate duplicates Z: 14 19.809 2.065 0.729 0.746 0.923 0.769 CB 1.338 14 residues pruned to eliminate duplicates Z: 7 4.845 1.473 0.640 0.414 1.000 0.500 N 0.896 Z: 6 2.178 1.281 0.246 0.299 0.800 0.800 CB 0.954 Z: 8 2.708 1.314 0.097 0.443 0.857 0.571 N 0.879 8 residues pruned to eliminate duplicates Z: 8 3.190 1.457 0.229 0.342 0.857 0.571 CB 0.933 Z: 15 6.761 1.952 0.080 0.504 0.643 0.500 CB 1.329 15 residues pruned to eliminate duplicates Z: 7 2.602 1.095 1.124 0.349 0.833 0.333 N 0.646 Z: 7 2.921 1.396 0.876 0.242 0.667 0.667 CB 0.920 Z: 10 5.205 1.528 0.331 0.575 0.778 0.556 N 1.021 10 residues pruned to eliminate duplicates Z: 10 2.589 1.317 0.552 0.297 0.556 0.333 CB 0.954 Using tripeptides from previous cycle as seeds Z: 14 5.597 1.628 0.506 0.204 0.846 0.385 CB 1.062 9 residues pruned to eliminate duplicates Z: 10 5.629 1.595 0.459 0.226 0.889 0.444 N 1.250 10 residues pruned to eliminate duplicates Z: 10 4.857 1.675 0.432 0.215 0.778 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 2.512 1.579 0.380 0.108 0.625 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 9 3.929 1.537 0.232 0.321 0.875 0.750 O 1.020 9 residues pruned to eliminate duplicates Z: 13 5.323 1.678 0.110 0.310 0.833 0.667 CB 1.223 17 residues pruned to eliminate duplicates Z: 7 4.995 1.895 0.317 0.640 0.667 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 7 7.547 1.983 0.353 0.649 0.667 0.667 N 1.498 7 residues pruned to eliminate duplicates Z: 10 8.628 1.759 0.328 0.734 0.889 0.667 CB 1.122 8 residues pruned to eliminate duplicates Z: 10 9.602 1.850 0.402 0.644 0.889 0.778 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 7.962 1.865 0.504 0.755 0.875 0.750 CB 0.914 10 residues pruned to eliminate duplicates Z: 10 4.633 1.712 0.090 0.692 0.889 0.556 CB 0.781 10 residues pruned to eliminate duplicates Z: 8 10.609 1.719 0.525 0.757 1.000 0.714 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 11.191 1.856 0.519 0.765 0.857 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 17 16.078 2.015 0.499 0.789 0.938 0.688 CB 1.102 17 residues pruned to eliminate duplicates Z: 12 12.958 2.069 0.351 0.667 0.909 0.364 CB 1.317 12 residues pruned to eliminate duplicates Z: 13 15.711 1.880 0.593 0.709 1.000 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 16 14.244 1.941 0.454 0.598 0.933 0.467 CB 1.272 27 residues pruned to eliminate duplicates Z: 20 17.609 2.014 0.236 0.851 1.000 0.737 CB 1.202 20 residues pruned to eliminate duplicates Z: 14 20.843 2.240 0.517 0.771 1.000 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 23 22.460 2.061 0.513 0.780 1.000 0.591 CB 1.200 23 residues pruned to eliminate duplicates Z: 22 20.501 2.055 0.460 0.780 0.952 0.667 CB 1.223 22 residues pruned to eliminate duplicates Z: 17 15.094 1.886 0.838 0.602 0.875 0.375 CB 1.129 17 residues pruned to eliminate duplicates Z: 16 12.426 1.965 0.733 0.688 0.733 0.333 CB 1.081 16 residues pruned to eliminate duplicates Z: 15 19.031 2.090 0.843 0.840 0.929 0.643 CB 1.061 15 residues pruned to eliminate duplicates Z: 16 15.969 2.052 0.709 0.767 0.867 0.533 CB 1.071 16 residues pruned to eliminate duplicates Z: 14 17.393 2.147 0.736 0.801 0.846 0.462 CB 1.175 14 residues pruned to eliminate duplicates Z: 17 20.773 2.040 0.829 0.835 0.938 0.688 CB 1.112 17 residues pruned to eliminate duplicates Z: 21 23.956 2.101 0.759 0.832 0.900 0.550 CB 1.209 21 residues pruned to eliminate duplicates Z: 15 18.612 2.102 0.697 0.894 0.929 0.786 CB 1.078 15 residues pruned to eliminate duplicates Z: 6 5.564 2.026 -0.027 0.845 0.800 0.600 CB 1.172 6 residues pruned to eliminate duplicates Z: 22 19.751 1.955 0.696 0.704 0.905 0.524 CB 1.194 22 residues pruned to eliminate duplicates Z: 23 17.338 1.952 0.573 0.675 0.864 0.455 CB 1.186 23 residues pruned to eliminate duplicates Z: 8 3.794 1.721 0.148 0.309 0.857 0.286 N 1.047 8 residues pruned to eliminate duplicates Z: 9 6.538 1.712 0.566 0.218 1.000 0.125 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 16.331 1.904 0.664 0.676 0.900 0.500 CB 1.539 8 residues pruned to eliminate duplicates Z: 9 19.403 1.995 0.757 0.729 1.000 0.625 N 1.593 10 residues pruned to eliminate duplicates Z: 8 14.821 2.008 0.263 0.857 1.000 1.000 CB 1.627 8 residues pruned to eliminate duplicates Z: 14 14.554 1.939 0.475 0.568 1.000 0.615 CB 1.321 14 residues pruned to eliminate duplicates Z: 15 13.780 1.886 0.432 0.508 1.000 0.571 CB 1.353 11 residues pruned to eliminate duplicates Z: 9 11.545 1.889 0.344 0.815 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 12 12.133 2.026 0.290 0.596 1.000 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 14 15.017 1.920 0.556 0.514 0.923 0.385 CB 1.490 14 residues pruned to eliminate duplicates Z: 10 6.612 1.913 0.388 0.462 0.889 0.222 CB 0.970 10 residues pruned to eliminate duplicates Z: 14 13.916 1.919 0.363 0.559 1.000 0.538 CB 1.394 14 residues pruned to eliminate duplicates Z: 13 12.676 1.950 0.342 0.649 0.917 0.500 CB 1.327 12 residues pruned to eliminate duplicates Z: 11 10.235 1.860 0.387 0.738 0.900 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 12 12.799 1.913 0.495 0.755 0.909 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 9 9.692 1.968 0.494 0.736 1.000 0.625 CB 0.943 9 residues pruned to eliminate duplicates Z: 14 12.986 1.858 0.548 0.650 0.846 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 17 17.084 1.902 0.667 0.791 0.938 0.688 CB 1.113 18 residues pruned to eliminate duplicates Z: 16 14.617 1.863 0.689 0.808 0.933 0.867 CB 0.983 16 residues pruned to eliminate duplicates Z: 14 12.176 1.917 0.625 0.616 0.769 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 12 12.185 1.963 0.484 0.745 0.818 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 16.552 1.955 0.586 0.758 0.909 0.727 CB 1.406 12 residues pruned to eliminate duplicates Z: 16 15.758 1.837 0.752 0.770 0.933 0.667 CB 1.066 17 residues pruned to eliminate duplicates Z: 17 14.203 1.843 0.614 0.774 0.938 0.750 CB 0.999 17 residues pruned to eliminate duplicates Z: 24 13.932 1.766 0.439 0.640 0.913 0.652 CB 1.098 24 residues pruned to eliminate duplicates Z: 13 14.053 1.755 0.581 0.756 1.000 0.583 CB 1.164 10 residues pruned to eliminate duplicates Z: 10 13.011 1.870 0.742 0.836 1.000 0.444 CB 0.997 10 residues pruned to eliminate duplicates Z: 10 6.516 1.835 0.630 0.816 0.778 0.333 CB 0.709 10 residues pruned to eliminate duplicates Z: 6 2.676 1.487 0.116 0.367 0.800 0.600 CB 1.040 4 residues pruned to eliminate duplicates Z: 19 9.651 1.751 0.633 0.690 0.722 0.222 CB 0.926 19 residues pruned to eliminate duplicates Z: 12 7.420 1.754 0.443 0.521 0.636 0.364 CB 1.361 12 residues pruned to eliminate duplicates Z: 22 11.836 1.771 0.463 0.627 0.762 0.429 CB 1.162 22 residues pruned to eliminate duplicates Z: 8 4.534 1.446 0.198 0.501 1.000 0.429 CB 0.988 8 residues pruned to eliminate duplicates Z: 7 3.339 1.550 0.112 0.803 1.000 0.833 CB 0.607 7 residues pruned to eliminate duplicates Z: 18 8.059 1.679 0.308 0.458 0.824 0.353 CB 1.128 18 residues pruned to eliminate duplicates Z: 13 7.366 1.667 0.174 0.591 0.917 0.500 CB 1.086 13 residues pruned to eliminate duplicates Z: 20 11.214 1.593 0.405 0.798 0.947 0.737 CB 0.935 20 residues pruned to eliminate duplicates Z: 18 8.889 1.580 0.395 0.799 0.941 0.706 CB 0.800 18 residues pruned to eliminate duplicates Z: 13 4.703 1.677 0.196 0.522 0.833 0.417 CB 0.796 13 residues pruned to eliminate duplicates Z: 10 6.888 1.653 0.627 0.478 0.778 0.556 N 1.123 10 residues pruned to eliminate duplicates Z: 10 6.474 1.686 0.477 0.641 0.778 0.556 CB 0.977 10 residues pruned to eliminate duplicates Z: 13 5.014 1.724 0.405 0.651 0.667 0.417 CB 0.779 13 residues pruned to eliminate duplicates Z: 19 6.543 1.573 0.378 0.369 0.722 0.333 N 1.134 19 residues pruned to eliminate duplicates Z: 14 6.982 1.722 0.446 0.483 0.769 0.615 CB 1.028 14 residues pruned to eliminate duplicates Z: 11 3.974 1.748 0.437 0.353 0.600 0.200 CB 0.978 11 residues pruned to eliminate duplicates Z: 15 6.352 1.748 0.517 0.385 0.714 0.429 CB 1.013 15 residues pruned to eliminate duplicates Z: 13 6.142 1.700 0.333 0.433 0.833 0.333 CB 1.006 13 residues pruned to eliminate duplicates Z: 12 5.828 1.651 0.314 0.492 0.909 0.545 CB 0.898 12 residues pruned to eliminate duplicates Z: 17 7.963 1.678 0.720 0.564 0.750 0.688 CB 0.864 16 residues pruned to eliminate duplicates Z: 10 8.193 1.597 0.908 0.728 0.889 0.667 CB 0.821 10 residues pruned to eliminate duplicates Z: 18 8.862 1.689 0.574 0.576 0.824 0.647 CB 0.913 18 residues pruned to eliminate duplicates 6 1.877 1.335 0.983 0.340 0.400 0.400 N 0.944 ? Z: 12 4.368 1.604 0.512 0.199 0.727 0.273 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 2.780 1.332 0.586 0.713 0.857 0.429 CB 0.479 Z: 8 7.167 1.354 0.764 0.700 1.000 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 7.069 1.368 0.824 0.795 1.000 0.667 N 0.893 7 residues pruned to eliminate duplicates Z: 10 6.090 1.693 0.681 0.625 1.000 0.222 CB 0.634 7 residues pruned to eliminate duplicates Z: 9 12.667 1.627 0.881 0.876 1.000 0.625 CB 1.063 10 residues pruned to eliminate duplicates Z: 7 11.043 1.862 0.510 0.820 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 6.685 1.741 0.469 0.659 1.000 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 9 5.876 1.633 0.653 0.635 0.875 0.250 CB 0.774 9 residues pruned to eliminate duplicates Z: 11 5.990 1.624 0.747 0.557 0.800 0.500 CB 0.790 11 residues pruned to eliminate duplicates Z: 8 5.684 1.701 0.499 0.834 0.714 0.571 CB 0.884 Z: 9 7.113 1.653 0.598 0.658 0.750 0.125 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 4.575 1.750 0.626 0.695 0.571 0.429 CB 0.890 8 residues pruned to eliminate duplicates Z: 8 5.295 1.557 0.485 0.557 0.857 0.286 CB 0.955 17 residues pruned to eliminate duplicates Z: 9 7.373 1.652 0.665 0.849 0.875 0.625 CB 0.803 11 residues pruned to eliminate duplicates Z: 9 8.180 1.626 0.694 0.870 0.875 0.625 CB 0.876 9 residues pruned to eliminate duplicates Z: 6 6.921 1.533 1.079 0.784 0.800 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 6.407 1.710 0.334 0.587 0.833 0.333 N 1.265 Z: 10 10.110 1.708 0.222 0.663 1.000 0.667 CB 1.388 21 residues pruned to eliminate duplicates Z: 9 11.176 1.774 0.458 0.662 1.000 0.625 N 1.314 9 residues pruned to eliminate duplicates Z: 10 8.266 1.781 0.032 0.600 1.000 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 9 7.986 1.797 0.069 0.617 1.000 0.750 N 1.316 9 residues pruned to eliminate duplicates Z: 14 10.390 1.665 0.223 0.678 1.000 0.769 CB 1.202 14 residues pruned to eliminate duplicates Z: 11 7.201 1.757 0.242 0.480 0.900 0.600 N 1.183 11 residues pruned to eliminate duplicates Z: 9 3.976 1.562 0.492 0.382 0.750 0.250 N 0.913 9 residues pruned to eliminate duplicates Z: 8 4.184 1.541 0.338 0.677 0.857 0.429 CB 0.761 8 residues pruned to eliminate duplicates Z: 9 6.404 1.812 0.102 0.630 0.875 0.250 N 1.146 9 residues pruned to eliminate duplicates Z: 17 13.432 1.788 0.419 0.496 0.875 0.375 CB 1.519 17 residues pruned to eliminate duplicates Z: 13 13.120 2.047 0.125 0.752 0.917 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 13 12.940 1.940 0.235 0.649 0.917 0.500 N 1.481 13 residues pruned to eliminate duplicates Z: 12 18.065 2.085 0.327 0.806 1.000 0.364 CB 1.507 12 residues pruned to eliminate duplicates Z: 12 12.135 2.045 0.201 0.670 0.818 0.636 N 1.556 12 residues pruned to eliminate duplicates Z: 11 11.370 2.023 0.430 0.591 0.800 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 12 8.808 1.919 0.210 0.677 0.727 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 9 14.360 2.137 0.557 0.634 0.875 0.750 N 1.538 9 residues pruned to eliminate duplicates Z: 11 15.449 2.071 0.305 0.790 1.000 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 8.255 1.697 0.324 0.577 0.900 0.600 N 1.199 9 residues pruned to eliminate duplicates Z: 14 24.956 1.975 0.555 0.884 1.000 0.769 CB 1.628 16 residues pruned to eliminate duplicates Z: 17 18.073 1.850 0.374 0.783 0.875 0.625 N 1.584 25 residues pruned to eliminate duplicates Z: 24 11.583 2.126 0.216 0.410 0.739 0.478 CB 1.389 24 residues pruned to eliminate duplicates Z: 23 16.959 2.087 0.438 0.563 0.864 0.500 CB 1.312 23 residues pruned to eliminate duplicates Z: 22 18.190 2.202 0.492 0.561 0.857 0.429 CB 1.329 22 residues pruned to eliminate duplicates Z: 12 6.180 2.056 0.162 0.260 0.909 0.273 CB 1.128 12 residues pruned to eliminate duplicates Z: 21 15.649 2.087 0.393 0.410 0.900 0.350 CB 1.470 22 residues pruned to eliminate duplicates Z: 6 5.748 1.838 0.452 0.481 0.800 0.000 N 1.228 6 residues pruned to eliminate duplicates Z: 15 8.808 2.065 0.162 0.363 0.857 0.071 N 1.327 15 residues pruned to eliminate duplicates Z: 22 26.609 2.255 0.592 0.584 0.905 0.619 N 1.649 24 residues pruned to eliminate duplicates Z: 8 7.553 1.823 0.972 0.352 0.714 0.429 N 1.305 8 residues pruned to eliminate duplicates Z: 16 19.865 2.203 0.632 0.591 0.867 0.600 CB 1.508 16 residues pruned to eliminate duplicates Z: 23 23.768 2.226 0.517 0.525 0.955 0.455 CB 1.534 23 residues pruned to eliminate duplicates Z: 12 20.678 2.036 0.705 0.731 1.000 0.636 CB 1.459 12 residues pruned to eliminate duplicates Z: 23 23.797 2.221 0.544 0.557 0.909 0.455 CB 1.539 23 residues pruned to eliminate duplicates Z: 25 17.400 2.015 0.582 0.456 0.833 0.458 CB 1.399 25 residues pruned to eliminate duplicates Z: 23 26.694 2.194 0.707 0.517 0.955 0.409 CB 1.566 23 residues pruned to eliminate duplicates Z: 11 23.023 2.101 0.894 0.812 0.900 0.600 CB 1.549 11 residues pruned to eliminate duplicates Z: 22 21.623 2.148 0.716 0.542 0.810 0.524 CB 1.518 22 residues pruned to eliminate duplicates Z: 10 28.000 2.280 0.869 0.811 1.000 0.778 CB 1.671 10 residues pruned to eliminate duplicates Z: 20 31.685 2.194 0.882 0.629 0.947 0.684 CB 1.647 20 residues pruned to eliminate duplicates Z: 13 7.765 1.712 0.627 0.398 0.833 0.250 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 4.515 1.368 0.856 0.405 0.800 0.400 CA 1.098 6 residues pruned to eliminate duplicates Z: 12 5.848 1.506 0.486 0.389 0.818 0.364 O 1.083 12 residues pruned to eliminate duplicates Z: 12 5.294 1.660 0.518 0.323 0.818 0.273 CB 0.940 12 residues pruned to eliminate duplicates Z: 10 8.043 1.735 0.819 0.529 0.889 0.444 N 0.929 7 residues pruned to eliminate duplicates Z: 15 16.114 1.773 0.722 0.791 0.929 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 9 8.246 1.924 0.418 0.456 0.875 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 10 7.378 1.804 0.568 0.366 0.889 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 7 7.312 1.818 0.291 0.483 1.000 0.500 CA 1.294 7 residues pruned to eliminate duplicates Z: 27 20.020 1.937 0.499 0.564 0.923 0.538 CB 1.377 27 residues pruned to eliminate duplicates Z: 14 13.748 1.827 0.453 0.680 1.000 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 20 19.202 2.044 0.480 0.584 0.895 0.579 CB 1.501 20 residues pruned to eliminate duplicates Z: 16 14.837 1.800 0.634 0.747 0.867 0.733 CB 1.205 16 residues pruned to eliminate duplicates Z: 16 11.272 2.029 0.421 0.438 0.800 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 14 7.473 1.845 0.525 0.417 0.769 0.385 CB 1.044 14 residues pruned to eliminate duplicates Z: 26 16.961 1.998 0.536 0.450 0.880 0.680 CB 1.323 26 residues pruned to eliminate duplicates Z: 15 11.186 2.113 0.259 0.400 0.786 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 23 9.396 1.924 0.423 0.363 0.773 0.318 CB 1.097 23 residues pruned to eliminate duplicates Z: 24 11.256 1.954 0.283 0.437 0.826 0.522 CB 1.210 24 residues pruned to eliminate duplicates Z: 28 16.209 1.990 0.386 0.483 0.926 0.704 CB 1.242 28 residues pruned to eliminate duplicates Z: 32 14.698 1.970 0.360 0.481 0.871 0.516 CB 1.153 32 residues pruned to eliminate duplicates Z: 35 13.921 1.945 0.353 0.449 0.824 0.500 CB 1.161 35 residues pruned to eliminate duplicates Z: 10 7.563 2.133 0.079 0.269 0.889 0.556 CB 1.603 10 residues pruned to eliminate duplicates Z: 24 16.526 2.039 0.403 0.514 0.913 0.696 CB 1.301 24 residues pruned to eliminate duplicates Z: 21 15.135 1.983 0.582 0.497 0.900 0.650 CB 1.202 21 residues pruned to eliminate duplicates Z: 20 15.294 1.956 0.417 0.556 0.947 0.737 CB 1.266 17 residues pruned to eliminate duplicates Z: 12 9.449 1.605 0.671 0.388 0.909 0.545 CA 1.315 12 residues pruned to eliminate duplicates Z: 38 17.845 1.913 0.542 0.471 0.892 0.595 CB 1.148 38 residues pruned to eliminate duplicates Z: 28 15.872 1.916 0.388 0.499 0.926 0.667 CB 1.242 28 residues pruned to eliminate duplicates Z: 37 12.721 1.859 0.448 0.418 0.806 0.472 CB 1.065 37 residues pruned to eliminate duplicates Z: 24 17.157 2.015 0.706 0.481 0.826 0.652 CB 1.285 24 residues pruned to eliminate duplicates Z: 26 15.549 1.980 0.558 0.460 0.840 0.560 CB 1.249 26 residues pruned to eliminate duplicates Z: 28 12.631 1.948 0.470 0.448 0.889 0.630 CB 1.008 28 residues pruned to eliminate duplicates Z: 31 17.023 1.875 0.569 0.447 0.900 0.600 CB 1.239 28 residues pruned to eliminate duplicates Z: 6 2.177 1.309 0.772 0.189 0.800 0.000 CB 0.761 6 residues pruned to eliminate duplicates Z: 11 4.666 1.783 0.416 0.354 1.000 0.400 CB 0.685 11 residues pruned to eliminate duplicates Z: 8 2.646 1.691 0.647 0.114 0.714 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 29 15.020 1.910 0.707 0.377 0.821 0.571 CB 1.209 29 residues pruned to eliminate duplicates Z: 37 11.306 1.892 0.446 0.352 0.750 0.417 CB 1.078 37 residues pruned to eliminate duplicates Z: 9 6.676 1.853 0.253 0.468 0.875 0.625 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 7.645 1.811 0.938 0.453 1.000 0.600 CB 1.022 7 residues pruned to eliminate duplicates Z: 14 6.166 1.650 0.564 0.392 0.769 0.308 CB 0.966 14 residues pruned to eliminate duplicates Z: 10 7.555 1.875 0.273 0.593 0.889 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 8 5.558 1.859 0.080 0.557 0.714 0.429 CB 1.386 8 residues pruned to eliminate duplicates Z: 10 3.848 1.687 0.269 0.252 0.667 0.333 N 1.195 10 residues pruned to eliminate duplicates Z: 10 5.589 1.695 0.090 0.436 0.889 0.667 N 1.212 10 residues pruned to eliminate duplicates Z: 6 3.363 1.587 0.686 0.194 0.600 0.200 CA 1.349 Z: 7 2.203 1.646 -0.124 0.260 1.000 0.333 CB 0.820 7 residues pruned to eliminate duplicates Z: 6 4.136 1.591 0.372 0.502 0.800 0.400 O 1.058 Z: 6 2.910 1.435 1.156 0.435 0.600 0.400 N 0.750 Z: 6 3.871 1.401 0.608 0.474 0.800 0.400 N 0.986 6 residues pruned to eliminate duplicates Z: 6 5.457 1.427 0.921 0.531 0.800 0.400 N 1.079 6 residues pruned to eliminate duplicates Z: 6 2.156 1.543 0.121 0.357 0.600 0.200 N 1.083 6 residues pruned to eliminate duplicates Z: 17 9.200 1.961 0.276 0.429 0.750 0.125 CB 1.320 17 residues pruned to eliminate duplicates Z: 39 23.065 2.126 0.463 0.447 0.895 0.368 CB 1.419 39 residues pruned to eliminate duplicates Z: 14 9.899 1.888 0.376 0.497 0.846 0.308 CB 1.252 14 residues pruned to eliminate duplicates Z: 41 22.517 2.126 0.423 0.465 0.875 0.500 CB 1.394 41 residues pruned to eliminate duplicates Z: 9 10.991 2.064 0.293 0.525 1.000 0.375 CB 1.419 9 residues pruned to eliminate duplicates Z: 13 12.597 1.961 0.375 0.552 0.917 0.250 CB 1.398 13 residues pruned to eliminate duplicates Z: 14 9.268 1.993 0.127 0.497 0.923 0.231 CB 1.244 14 residues pruned to eliminate duplicates Z: 29 23.902 2.137 0.499 0.634 0.857 0.464 CB 1.451 29 residues pruned to eliminate duplicates Z: 40 24.735 2.168 0.377 0.494 0.897 0.462 CB 1.487 40 residues pruned to eliminate duplicates Z: 54 24.636 2.096 0.454 0.484 0.849 0.415 CB 1.329 69 residues pruned to eliminate duplicates Z: 16 24.924 2.192 0.679 0.823 1.000 0.467 CB 1.322 16 residues pruned to eliminate duplicates Z: 47 26.072 2.121 0.588 0.477 0.891 0.457 CB 1.311 47 residues pruned to eliminate duplicates Z: 29 25.293 2.141 0.504 0.636 0.857 0.536 CB 1.525 29 residues pruned to eliminate duplicates Z: 40 21.991 2.171 0.424 0.510 0.795 0.462 CB 1.419 40 residues pruned to eliminate duplicates Z: 26 27.308 2.216 0.405 0.687 0.960 0.560 CB 1.539 26 residues pruned to eliminate duplicates Z: 28 27.248 2.175 0.520 0.650 0.926 0.630 CB 1.490 32 residues pruned to eliminate duplicates Z: 17 23.005 2.016 0.623 0.896 0.938 0.750 CB 1.344 17 residues pruned to eliminate duplicates Z: 29 24.291 2.160 0.454 0.626 0.857 0.607 CB 1.515 29 residues pruned to eliminate duplicates Z: 26 13.082 2.097 0.289 0.431 0.760 0.600 CB 1.368 26 residues pruned to eliminate duplicates Z: 43 24.871 2.136 0.561 0.478 0.833 0.500 CB 1.411 43 residues pruned to eliminate duplicates Z: 46 21.747 2.080 0.522 0.410 0.822 0.311 CB 1.368 46 residues pruned to eliminate duplicates Z: 34 26.817 2.197 0.418 0.588 0.909 0.424 CB 1.514 33 residues pruned to eliminate duplicates Z: 7 3.581 1.460 0.725 0.307 0.667 0.500 N 1.079 7 residues pruned to eliminate duplicates Z: 35 13.521 2.108 0.337 0.334 0.735 0.353 CB 1.342 35 residues pruned to eliminate duplicates Z: 37 26.584 2.175 0.520 0.528 0.917 0.472 CB 1.421 37 residues pruned to eliminate duplicates Z: 46 24.854 2.098 0.590 0.461 0.822 0.333 CB 1.405 46 residues pruned to eliminate duplicates Z: 49 24.975 2.072 0.688 0.472 0.812 0.417 CB 1.306 49 residues pruned to eliminate duplicates Z: 19 12.493 2.180 0.544 0.255 0.833 0.167 CB 1.391 19 residues pruned to eliminate duplicates Z: 27 13.228 2.149 0.708 0.302 0.731 0.269 CB 1.206 27 residues pruned to eliminate duplicates Z: 29 14.412 2.160 0.216 0.425 0.821 0.393 CB 1.365 29 residues pruned to eliminate duplicates Z: 50 33.693 2.194 0.596 0.579 0.898 0.592 CB 1.420 49 residues pruned to eliminate duplicates 6 1.885 1.620 0.967 0.131 0.600 0.200 N 0.698 ? Z: 14 20.192 2.148 0.404 0.778 0.923 0.846 CB 1.574 14 residues pruned to eliminate duplicates Z: 48 27.684 2.162 0.471 0.539 0.872 0.532 CB 1.401 48 residues pruned to eliminate duplicates Z: 39 26.501 2.204 0.409 0.513 0.895 0.553 CB 1.528 39 residues pruned to eliminate duplicates Z: 27 19.817 2.212 0.480 0.461 0.846 0.423 CB 1.460 27 residues pruned to eliminate duplicates Z: 47 26.972 2.128 0.747 0.562 0.783 0.370 CB 1.287 47 residues pruned to eliminate duplicates Z: 13 16.795 2.076 0.915 0.669 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 14 17.503 2.010 0.981 0.536 0.846 0.538 CB 1.390 14 residues pruned to eliminate duplicates Z: 11 22.362 2.219 0.795 0.724 0.900 0.900 N 1.612 11 residues pruned to eliminate duplicates Z: 11 12.842 1.999 0.849 0.489 0.800 0.400 N 1.388 11 residues pruned to eliminate duplicates Z: 11 9.254 2.010 0.461 0.472 0.800 0.600 CB 1.282 11 residues pruned to eliminate duplicates Z: 14 16.896 1.973 0.963 0.654 0.846 0.538 N 1.239 14 residues pruned to eliminate duplicates Z: 12 11.299 1.993 0.576 0.538 0.818 0.727 N 1.277 12 residues pruned to eliminate duplicates Z: 11 14.001 2.122 0.598 0.518 0.900 0.500 CB 1.424 11 residues pruned to eliminate duplicates Z: 11 22.278 2.043 0.874 0.645 1.000 0.700 N 1.606 11 residues pruned to eliminate duplicates Z: 11 4.886 1.632 0.308 0.469 0.800 0.500 CB 0.934 Z: 6 7.954 1.667 0.934 0.703 1.000 0.400 CB 0.917 6 residues pruned to eliminate duplicates Z: 6 5.599 1.756 0.203 0.660 1.000 0.400 CB 1.022 6 residues pruned to eliminate duplicates Z: 20 8.300 1.732 0.590 0.367 0.842 0.316 CB 0.947 31 residues pruned to eliminate duplicates Z: 9 3.882 1.653 0.458 0.456 0.750 0.625 CB 0.794 6 residues pruned to eliminate duplicates Z: 11 11.311 1.694 0.384 0.741 1.000 0.300 CB 1.229 12 residues pruned to eliminate duplicates Z: 10 11.943 1.705 0.257 0.873 1.000 0.778 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 8.758 1.736 0.213 0.764 0.889 0.333 N 1.233 10 residues pruned to eliminate duplicates Z: 17 9.965 1.665 0.052 0.693 1.000 0.438 CB 1.192 17 residues pruned to eliminate duplicates Z: 13 9.864 1.661 0.227 0.747 0.917 0.583 N 1.223 13 residues pruned to eliminate duplicates Z: 21 9.964 1.653 0.155 0.558 0.900 0.300 N 1.226 25 residues pruned to eliminate duplicates Z: 12 9.578 1.667 0.333 0.761 0.909 0.545 N 1.134 12 residues pruned to eliminate duplicates Z: 13 9.270 1.676 0.222 0.761 0.917 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 23 11.754 1.624 0.298 0.602 0.864 0.318 N 1.249 23 residues pruned to eliminate duplicates Z: 14 10.119 1.675 0.270 0.693 0.923 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 21 10.562 1.672 0.311 0.597 0.850 0.300 N 1.155 21 residues pruned to eliminate duplicates Z: 11 6.000 1.697 0.180 0.358 0.900 0.200 N 1.227 13 residues pruned to eliminate duplicates Z: 19 8.123 1.560 0.409 0.448 0.889 0.389 CB 1.033 19 residues pruned to eliminate duplicates Z: 6 4.830 1.778 0.049 0.382 1.000 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 18 12.949 1.650 0.350 0.674 1.000 0.588 CB 1.201 19 residues pruned to eliminate duplicates Z: 9 3.816 1.590 0.014 0.353 0.875 0.250 N 1.122 9 residues pruned to eliminate duplicates Z: 12 4.829 1.573 0.347 0.284 0.636 0.182 CB 1.377 12 residues pruned to eliminate duplicates 6 0.922 1.720 0.075 0.247 0.200 0.200 O 1.493 ? Z: 6 3.494 1.647 0.385 0.413 0.600 0.400 CB 1.250 5 residues pruned to eliminate duplicates Z: 7 5.112 1.602 0.206 0.529 1.000 0.500 N 1.050 6 residues pruned to eliminate duplicates Z: 6 5.305 1.555 0.263 0.452 1.000 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 21 13.098 1.933 0.380 0.365 0.950 0.350 N 1.335 21 residues pruned to eliminate duplicates Z: 19 16.049 2.047 0.398 0.439 0.889 0.333 N 1.584 18 residues pruned to eliminate duplicates Z: 7 8.109 1.928 0.907 0.319 0.667 0.500 N 1.649 7 residues pruned to eliminate duplicates Z: 15 18.322 2.140 0.521 0.408 1.000 0.500 CB 1.656 17 residues pruned to eliminate duplicates Z: 8 10.543 1.764 0.886 0.513 0.857 0.571 N 1.380 8 residues pruned to eliminate duplicates Z: 20 13.470 2.002 0.467 0.365 0.789 0.421 CB 1.541 20 residues pruned to eliminate duplicates Z: 20 15.342 2.012 0.484 0.349 0.895 0.474 CB 1.551 20 residues pruned to eliminate duplicates Z: 22 10.037 1.945 0.412 0.341 0.619 0.286 N 1.532 22 residues pruned to eliminate duplicates Z: 20 11.599 2.012 0.497 0.326 0.684 0.368 N 1.563 20 residues pruned to eliminate duplicates Z: 18 16.672 2.035 0.499 0.448 0.882 0.294 N 1.584 17 residues pruned to eliminate duplicates Z: 22 16.776 1.715 0.604 0.832 0.905 0.571 CB 1.104 26 residues pruned to eliminate duplicates Z: 15 16.946 1.845 0.507 0.865 0.929 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 6 6.924 1.990 0.250 0.792 1.000 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 6 6.301 1.974 0.077 0.792 1.000 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 11 8.723 1.559 0.641 0.680 0.900 0.300 N 1.015 11 residues pruned to eliminate duplicates Z: 10 10.519 1.818 0.507 0.751 0.889 0.556 N 1.150 10 residues pruned to eliminate duplicates Z: 12 13.903 1.752 0.789 0.681 1.000 0.727 CB 1.132 12 residues pruned to eliminate duplicates Z: 18 19.994 1.913 0.636 0.771 0.941 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 13 13.416 1.976 0.607 0.563 0.833 0.750 CB 1.376 13 residues pruned to eliminate duplicates Z: 13 17.347 2.005 0.448 0.775 0.833 0.750 CB 1.623 13 residues pruned to eliminate duplicates Z: 10 15.360 1.943 0.495 0.802 0.889 0.889 CB 1.522 10 residues pruned to eliminate duplicates Z: 12 21.354 2.103 0.508 0.853 0.909 0.818 CB 1.651 12 residues pruned to eliminate duplicates Z: 16 16.071 1.862 0.385 0.756 0.867 0.600 CB 1.478 16 residues pruned to eliminate duplicates Z: 13 13.602 1.919 0.720 0.536 0.750 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 10 10.964 1.851 0.714 0.689 0.889 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 12 27.395 2.075 0.903 0.829 1.000 0.727 CB 1.574 14 residues pruned to eliminate duplicates Z: 13 22.019 2.059 0.785 0.701 0.833 0.417 N 1.728 11 residues pruned to eliminate duplicates Z: 14 21.592 1.966 0.657 0.786 1.000 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 14 23.774 2.075 0.825 0.783 0.923 0.692 CB 1.471 29 residues pruned to eliminate duplicates Z: 12 19.996 1.995 0.676 0.719 0.909 0.455 CB 1.626 12 residues pruned to eliminate duplicates Z: 11 14.612 1.954 0.503 0.705 1.000 0.500 CB 1.306 11 residues pruned to eliminate duplicates 405 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 12 D: 9 E: 28 F: 16 G: 15 H: 21 I: 24 J: 8 K: 9 L: 11 M: 23 N: 41 O: 8 P: 17 Q: 6 R: 50 S: 8 T: 22 U: 18 V: 14 W: 30 CC for partial structure against native data = 20.90 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.556, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.708, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.694, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3305 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 682 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.292 2.117 0.494 0.303 0.714 0.500 N 1.663 B: 7 6.116 1.844 0.734 0.675 1.000 1.000 CB 0.665 C: 13 12.577 1.861 0.137 0.801 1.000 0.750 CB 1.318 D: 6 5.594 2.005 0.151 0.332 0.800 0.400 CB 1.629 E: 11 22.700 2.135 0.579 0.833 1.000 0.900 CA 1.598 F: 6 11.769 1.924 0.683 0.745 1.000 0.800 CA 1.306 5 residues pruned to eliminate duplicates G: 6 7.288 1.826 0.184 0.708 0.800 0.800 C 1.559 7 residues pruned to eliminate duplicates H: 7 7.002 2.073 0.133 0.482 1.000 0.667 CB 1.239 I: 12 11.796 1.867 0.175 0.784 1.000 0.818 CB 1.263 J: 9 4.074 1.925 0.219 0.281 0.875 0.500 CB 0.898 K: 13 8.501 1.938 0.456 0.316 0.833 0.667 CB 1.279 7 residues pruned to eliminate duplicates L: 11 26.324 2.126 0.942 0.763 1.000 0.600 CB 1.597 10 residues pruned to eliminate duplicates M: 6 6.017 1.547 0.451 0.817 0.800 0.600 N 1.138 N: 10 19.515 2.123 0.808 0.802 0.889 0.667 CB 1.464 10 residues pruned to eliminate duplicates O: 15 18.011 1.946 0.376 0.846 0.929 0.857 CB 1.438 P: 9 21.488 2.215 0.668 0.815 1.000 0.875 CB 1.564 9 residues pruned to eliminate duplicates Q: 12 14.999 1.836 0.775 0.871 0.909 0.818 CB 1.113 7 residues pruned to eliminate duplicates R: 15 17.184 1.962 0.325 0.885 1.000 0.714 CA 1.276 S: 13 22.867 2.131 0.636 0.826 1.000 0.833 CB 1.428 T: 7 7.824 1.830 0.952 0.487 0.667 0.500 N 1.359 U: 11 10.379 2.110 0.371 0.413 0.800 0.700 CB 1.552 11 residues pruned to eliminate duplicates V: 15 18.192 1.972 0.368 0.810 1.000 0.571 CB 1.377 14 residues pruned to eliminate duplicates W: 9 5.744 1.826 0.143 0.315 0.875 0.625 N 1.363 X: 15 14.022 1.977 0.418 0.397 0.929 0.357 N 1.606 7 residues pruned to eliminate duplicates Y: 10 5.568 1.998 0.199 0.469 0.889 0.667 CB 0.900 Z: 11 19.281 2.125 0.539 0.750 1.000 0.600 CB 1.491 12 residues pruned to eliminate duplicates Z: 20 22.203 1.914 0.712 0.764 0.947 0.684 CB 1.297 12 residues pruned to eliminate duplicates Z: 19 21.388 2.028 0.359 0.866 1.000 0.722 CB 1.339 19 residues pruned to eliminate duplicates Z: 18 17.886 2.034 0.177 0.871 1.000 0.824 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 5.921 1.832 0.137 0.358 0.867 0.467 CB 0.987 16 residues pruned to eliminate duplicates Z: 16 6.796 2.114 0.337 0.279 0.733 0.133 CB 1.087 Z: 8 8.514 1.706 0.782 0.631 0.857 0.714 CB 1.092 Z: 6 6.964 1.830 0.217 0.434 1.000 0.600 CB 1.498 Z: 10 5.575 1.515 0.246 0.363 0.889 0.556 CA 1.284 Z: 9 13.514 1.935 0.206 0.815 1.000 0.875 CB 1.558 9 residues pruned to eliminate duplicates Z: 19 15.322 2.030 0.519 0.367 0.778 0.444 N 1.736 14 residues pruned to eliminate duplicates Z: 16 23.088 2.053 0.471 0.876 0.933 0.867 N 1.536 16 residues pruned to eliminate duplicates Z: 22 11.597 1.866 0.411 0.296 0.857 0.524 CB 1.409 22 residues pruned to eliminate duplicates Z: 8 10.333 2.063 0.488 0.893 1.000 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 7 4.577 1.799 0.447 0.355 0.833 0.500 CB 1.007 Z: 33 13.155 1.918 0.436 0.427 0.781 0.312 CB 1.166 28 residues pruned to eliminate duplicates Z: 10 7.423 1.967 0.062 0.440 0.889 0.333 CB 1.418 4 residues pruned to eliminate duplicates Z: 14 17.514 1.866 0.564 0.817 1.000 0.846 CB 1.264 12 residues pruned to eliminate duplicates Z: 10 12.077 1.616 0.559 0.774 1.000 0.667 CB 1.254 6 residues pruned to eliminate duplicates Z: 20 25.710 1.993 0.854 0.807 0.895 0.474 CB 1.365 21 residues pruned to eliminate duplicates Z: 9 6.302 1.657 0.467 0.439 0.750 0.500 C 1.302 Z: 15 20.425 1.978 0.684 0.835 0.929 0.571 CB 1.322 15 residues pruned to eliminate duplicates Z: 15 8.057 1.996 0.336 0.384 0.714 0.429 CB 1.280 13 residues pruned to eliminate duplicates Z: 15 23.995 2.044 0.776 0.710 0.929 0.786 CB 1.572 13 residues pruned to eliminate duplicates Z: 13 4.831 2.111 -0.021 0.367 0.750 0.417 CB 1.037 15 residues pruned to eliminate duplicates Z: 13 12.605 1.992 0.478 0.804 0.917 0.750 CB 1.034 13 residues pruned to eliminate duplicates Z: 7 8.491 1.881 0.009 0.678 1.000 0.500 N 1.551 Z: 16 26.342 2.066 0.564 0.912 1.000 0.933 CB 1.490 16 residues pruned to eliminate duplicates Z: 8 2.734 1.677 0.671 0.239 0.429 0.429 CB 1.164 Z: 18 24.079 2.023 0.575 0.871 1.000 0.882 CB 1.338 18 residues pruned to eliminate duplicates Z: 6 7.155 2.177 0.412 0.570 0.800 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 3.833 1.714 0.141 0.282 0.714 0.286 CB 1.326 Z: 10 8.582 1.661 0.499 0.821 0.889 0.556 CB 0.979 Z: 8 10.737 1.729 0.490 0.857 1.000 0.429 CB 1.160 Z: 20 7.583 1.765 0.385 0.251 0.789 0.526 CB 1.200 20 residues pruned to eliminate duplicates Z: 15 12.845 1.752 0.525 0.803 0.929 0.643 CB 1.062 Z: 10 20.058 2.053 0.747 0.835 1.000 1.000 CB 1.396 10 residues pruned to eliminate duplicates Z: 8 5.018 2.059 -0.072 0.489 0.714 0.286 CB 1.405 8 residues pruned to eliminate duplicates Z: 6 6.788 1.568 0.265 0.735 1.000 0.400 CB 1.240 Z: 8 13.289 2.119 0.465 0.722 0.857 0.714 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 11.763 1.988 0.616 0.790 1.000 0.625 CB 1.003 10 residues pruned to eliminate duplicates Z: 13 21.722 2.126 0.609 0.808 1.000 0.917 CB 1.401 13 residues pruned to eliminate duplicates Z: 6 6.387 1.895 0.430 0.645 0.800 0.800 CB 1.150 Z: 15 5.219 1.646 0.091 0.350 0.786 0.571 CB 1.164 Z: 13 15.242 2.090 0.054 0.788 1.000 0.750 CB 1.550 13 residues pruned to eliminate duplicates Z: 13 10.513 1.786 0.426 0.851 1.000 0.667 CB 0.883 13 residues pruned to eliminate duplicates Z: 15 5.369 1.674 0.045 0.317 0.857 0.500 CB 1.171 16 residues pruned to eliminate duplicates Z: 10 5.580 1.717 0.271 0.813 0.889 0.667 CB 0.731 Z: 6 7.580 1.797 0.545 0.806 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 12 14.228 1.961 0.310 0.771 1.000 0.545 N 1.314 12 residues pruned to eliminate duplicates Z: 13 5.440 1.571 1.001 0.390 0.583 0.333 CB 0.962 Z: 12 7.468 2.050 0.392 0.299 0.636 0.364 CB 1.552 12 residues pruned to eliminate duplicates Z: 11 8.578 1.640 0.538 0.771 1.000 0.600 CB 0.846 Z: 11 10.466 1.885 0.686 0.805 0.800 0.600 CB 0.998 11 residues pruned to eliminate duplicates Z: 23 18.956 2.109 0.510 0.529 0.864 0.682 CB 1.428 15 residues pruned to eliminate duplicates Z: 13 18.383 1.891 0.437 0.813 1.000 0.833 CB 1.487 13 residues pruned to eliminate duplicates Z: 8 3.599 1.734 -0.200 0.412 0.857 0.714 O 1.255 Z: 11 16.301 1.949 0.674 0.841 0.900 0.800 CB 1.309 11 residues pruned to eliminate duplicates Z: 19 21.182 1.998 0.527 0.875 0.944 0.667 CB 1.261 19 residues pruned to eliminate duplicates Z: 17 7.531 1.767 0.253 0.407 0.812 0.500 CB 1.154 14 residues pruned to eliminate duplicates Z: 17 11.901 2.145 0.414 0.359 0.812 0.500 N 1.405 20 residues pruned to eliminate duplicates Z: 22 15.905 2.113 0.404 0.464 0.857 0.714 CB 1.416 22 residues pruned to eliminate duplicates Z: 9 6.808 1.701 0.048 0.877 1.000 0.875 CB 0.980 Z: 13 19.142 2.137 0.591 0.759 0.917 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 11 15.101 1.984 0.577 0.755 0.900 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 14 5.173 1.811 0.178 0.361 0.615 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 14 6.509 1.557 0.487 0.365 0.846 0.538 CB 1.066 Z: 7 3.584 1.941 0.265 0.891 1.000 1.000 CB 0.428 Z: 7 5.083 2.010 -0.053 0.652 0.833 0.833 CB 1.136 7 residues pruned to eliminate duplicates Z: 14 20.499 2.019 0.610 0.799 0.923 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 7 5.944 1.524 0.098 0.601 1.000 0.333 CB 1.317 Z: 11 5.297 1.501 0.333 0.525 0.700 0.600 CB 1.166 Z: 11 17.301 1.899 0.709 0.876 1.000 0.900 CB 1.225 14 residues pruned to eliminate duplicates Z: 10 17.079 1.900 0.613 0.919 1.000 1.000 CB 1.308 10 residues pruned to eliminate duplicates Z: 11 3.943 1.860 0.181 0.275 0.600 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 8 8.586 2.035 0.065 0.554 0.857 0.571 CB 1.656 8 residues pruned to eliminate duplicates Z: 9 5.415 1.700 0.792 0.336 0.625 0.375 O 1.203 Z: 12 23.626 1.966 0.795 0.803 1.000 1.000 N 1.549 12 residues pruned to eliminate duplicates Z: 10 19.930 1.976 0.709 0.829 0.889 0.556 CB 1.665 10 residues pruned to eliminate duplicates Z: 10 9.419 1.889 0.183 0.788 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 16 15.919 1.856 0.678 0.767 0.933 0.667 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 11.560 1.926 0.296 0.783 0.900 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 10 8.529 1.961 0.114 0.612 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 14 21.320 2.014 0.499 0.863 1.000 0.923 CB 1.436 14 residues pruned to eliminate duplicates Z: 8 9.914 1.612 0.443 0.810 1.000 0.571 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 6.340 1.544 0.718 0.625 0.625 0.625 N 1.203 11 residues pruned to eliminate duplicates Z: 6 2.273 1.261 0.609 0.294 0.800 0.400 N 0.789 Z: 6 3.033 1.393 0.372 0.593 0.800 0.600 CB 0.812 Z: 19 3.779 1.606 0.144 0.162 0.667 0.278 CB 1.099 13 residues pruned to eliminate duplicates Z: 8 6.628 1.655 0.081 0.837 1.000 0.571 CB 1.047 Z: 14 6.897 1.692 0.394 0.443 0.692 0.385 N 1.243 9 residues pruned to eliminate duplicates Z: 7 3.795 1.517 0.283 0.247 0.833 0.333 CB 1.278 Z: 8 9.785 1.888 0.622 0.728 1.000 0.857 CB 0.984 8 residues pruned to eliminate duplicates Z: 21 12.190 2.043 0.491 0.531 0.800 0.650 CB 1.084 20 residues pruned to eliminate duplicates Z: 8 8.358 1.908 0.962 0.411 0.714 0.143 CB 1.296 Z: 11 7.555 1.839 0.297 0.555 0.800 0.500 CB 1.187 10 residues pruned to eliminate duplicates Z: 8 2.388 1.624 0.861 0.212 0.429 0.286 CB 0.979 Z: 29 9.399 1.926 0.380 0.354 0.714 0.321 CB 1.096 29 residues pruned to eliminate duplicates Z: 6 5.639 1.803 0.454 0.662 1.000 0.400 CB 0.827 Z: 18 19.570 1.991 0.361 0.875 1.000 0.765 CB 1.274 18 residues pruned to eliminate duplicates Z: 6 4.818 1.514 0.229 0.764 0.800 0.800 N 1.145 5 residues pruned to eliminate duplicates Z: 14 18.785 1.952 0.517 0.876 1.000 0.846 CB 1.279 13 residues pruned to eliminate duplicates Z: 17 27.437 2.003 0.583 0.904 1.000 0.938 CA 1.541 17 residues pruned to eliminate duplicates Z: 6 2.706 1.607 0.430 0.843 1.000 0.800 CB 0.392 Z: 6 6.306 1.603 0.506 0.764 0.800 0.600 CB 1.155 Z: 7 5.142 1.969 0.493 0.252 0.667 0.500 CB 1.424 7 residues pruned to eliminate duplicates 6 1.721 1.563 0.358 0.289 0.800 0.600 CB 0.574 ? Z: 26 19.697 2.010 0.477 0.499 0.960 0.640 CB 1.383 28 residues pruned to eliminate duplicates Z: 21 17.161 1.805 0.285 0.818 0.900 0.800 CB 1.395 40 residues pruned to eliminate duplicates Z: 8 9.320 1.721 0.281 0.822 0.857 0.857 N 1.410 8 residues pruned to eliminate duplicates Z: 9 6.532 1.764 0.014 0.827 0.875 0.875 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 12.306 1.755 0.833 0.721 1.000 0.571 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 3.824 1.685 0.577 0.618 0.857 0.714 CB 0.568 6 1.881 1.349 0.450 0.506 0.800 0.400 CB 0.535 ? Z: 6 8.778 1.981 0.725 0.744 0.800 0.400 N 1.154 Z: 12 4.411 1.607 0.453 0.344 0.727 0.364 CB 0.928 Z: 10 6.460 1.693 0.617 0.693 0.778 0.444 CB 0.847 9 residues pruned to eliminate duplicates Z: 23 18.206 2.085 0.383 0.535 0.909 0.727 CB 1.431 23 residues pruned to eliminate duplicates Z: 17 19.118 2.122 0.677 0.603 0.938 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 6 2.420 1.101 0.241 0.807 0.800 0.400 O 0.758 5 residues pruned to eliminate duplicates Z: 8 6.302 1.925 0.240 0.605 1.000 0.714 CB 0.903 8 residues pruned to eliminate duplicates 6 0.837 1.326 -0.095 0.446 0.800 0.600 CB 0.412 ? Z: 16 15.862 2.093 0.279 0.669 0.933 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 6 3.260 1.479 0.539 0.334 0.800 0.400 CB 0.959 Z: 9 8.328 1.614 0.335 0.807 1.000 0.875 CB 1.046 Z: 10 15.137 1.945 0.529 0.659 1.000 0.556 CB 1.463 9 residues pruned to eliminate duplicates Z: 17 7.509 1.629 0.457 0.458 0.875 0.375 CB 0.943 Z: 8 3.408 1.526 0.137 0.389 0.714 0.571 CA 1.169 7 1.645 1.670 0.389 0.236 0.500 0.333 CB 0.787 ? Z: 22 19.229 2.132 0.426 0.537 0.905 0.714 CB 1.470 22 residues pruned to eliminate duplicates Z: 11 4.673 1.450 0.431 0.371 0.900 0.400 CB 0.909 6 residues pruned to eliminate duplicates Z: 10 4.660 1.627 0.119 0.423 1.000 0.556 CB 0.925 Z: 8 4.762 1.757 0.571 0.556 0.857 0.714 CB 0.720 8 residues pruned to eliminate duplicates Z: 8 3.089 1.799 0.313 0.233 0.857 0.571 CB 0.787 Z: 7 6.783 1.844 0.142 0.781 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 9 4.142 1.822 0.339 0.331 0.625 0.250 O 1.156 Z: 10 7.503 1.553 0.321 0.872 0.889 0.889 N 1.000 9 residues pruned to eliminate duplicates Z: 6 5.198 1.770 0.090 0.608 0.800 0.800 CA 1.360 6 residues pruned to eliminate duplicates Z: 9 5.925 1.508 0.369 0.480 0.875 0.500 CA 1.183 8 residues pruned to eliminate duplicates Z: 7 5.767 1.994 0.332 0.399 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 24 15.026 2.027 0.359 0.521 0.870 0.609 CB 1.280 24 residues pruned to eliminate duplicates Z: 13 6.897 1.898 0.372 0.250 0.750 0.417 N 1.359 20 residues pruned to eliminate duplicates Z: 8 2.216 1.467 0.623 0.234 0.429 0.286 CB 1.118 Z: 8 2.497 1.775 0.089 0.632 1.000 0.714 CB 0.431 8 residues pruned to eliminate duplicates Z: 10 8.972 1.818 0.415 0.664 1.000 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 12 18.845 1.992 0.564 0.909 1.000 0.727 CB 1.294 12 residues pruned to eliminate duplicates Z: 8 5.028 1.546 0.443 0.428 0.714 0.571 N 1.285 Z: 7 5.572 1.853 0.419 0.467 0.667 0.500 CB 1.342 Z: 23 14.576 2.015 0.582 0.483 0.864 0.455 CB 1.148 23 residues pruned to eliminate duplicates Z: 6 4.587 1.313 0.117 0.828 1.000 1.000 O 1.054 Z: 19 14.742 1.993 0.480 0.417 0.889 0.500 CB 1.444 19 residues pruned to eliminate duplicates Z: 7 7.423 1.867 0.349 0.725 1.000 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 15 15.451 1.944 0.465 0.538 0.929 0.643 N 1.504 15 residues pruned to eliminate duplicates Z: 6 3.880 1.745 0.507 0.764 1.000 0.800 CB 0.522 Z: 6 11.246 1.560 0.850 0.825 1.000 0.600 O 1.315 Z: 7 7.822 1.719 0.378 0.873 1.000 1.000 CB 0.982 7 residues pruned to eliminate duplicates Z: 7 5.555 1.934 -0.036 0.813 1.000 0.667 CB 0.926 6 residues pruned to eliminate duplicates Z: 9 4.315 1.466 0.393 0.786 0.875 0.500 CB 0.664 Z: 8 10.185 1.679 0.299 0.877 1.000 0.714 N 1.282 9 residues pruned to eliminate duplicates Z: 9 4.164 1.580 0.485 0.459 0.750 0.625 CB 0.872 7 residues pruned to eliminate duplicates Z: 11 6.170 2.101 0.377 0.197 0.800 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 20 19.453 1.852 0.652 0.801 1.000 0.632 CB 1.121 26 residues pruned to eliminate duplicates Z: 6 5.357 1.262 0.362 0.873 1.000 1.000 N 1.015 6 residues pruned to eliminate duplicates Z: 7 10.581 1.878 0.491 0.626 1.000 0.167 CB 1.370 7 residues pruned to eliminate duplicates Z: 6 3.225 1.765 1.030 0.715 0.600 0.600 CB 0.552 6 residues pruned to eliminate duplicates Z: 6 4.095 1.520 0.132 0.507 0.800 0.600 N 1.320 Z: 9 3.633 1.563 0.529 0.289 0.625 0.625 CB 1.090 Z: 8 12.776 1.860 1.011 0.604 0.857 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 6.610 1.964 0.181 0.481 1.000 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 6 4.709 1.559 0.391 0.553 1.000 0.600 N 0.923 Z: 32 15.215 1.847 0.242 0.541 0.871 0.323 CB 1.314 32 residues pruned to eliminate duplicates Z: 7 4.633 1.484 0.236 0.607 0.833 0.667 CB 1.118 5 residues pruned to eliminate duplicates Z: 13 21.482 2.038 0.505 0.885 1.000 0.667 CB 1.460 15 residues pruned to eliminate duplicates Z: 6 2.273 1.544 0.212 0.849 0.800 0.800 CB 0.503 Z: 9 5.267 1.648 0.142 0.321 1.000 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 5.008 1.808 0.135 0.756 0.714 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 4.376 1.674 0.352 0.571 0.857 0.429 CB 0.796 8 residues pruned to eliminate duplicates Z: 11 12.721 1.804 0.751 0.786 0.800 0.700 N 1.238 11 residues pruned to eliminate duplicates Z: 6 4.207 1.638 0.169 0.781 0.800 0.600 CB 0.959 Z: 6 2.549 1.510 0.378 0.421 0.800 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 7 6.611 1.458 0.425 0.767 1.000 0.833 CB 1.025 Z: 13 6.605 1.645 0.355 0.418 0.750 0.417 CB 1.242 Z: 6 2.468 1.242 0.377 0.492 0.800 0.800 O 0.813 Z: 8 3.330 1.746 0.306 0.333 0.714 0.571 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 4.807 1.306 0.603 0.574 1.000 0.800 C 0.957 Z: 7 2.923 1.511 0.021 0.529 0.833 0.500 O 0.902 Z: 7 3.580 1.442 0.478 0.195 0.833 0.167 C 1.183 Z: 10 5.024 1.372 0.652 0.372 0.889 0.444 CB 0.954 7 residues pruned to eliminate duplicates Z: 14 13.413 1.651 0.454 0.876 1.000 0.923 CB 1.126 Z: 9 9.515 1.823 0.344 0.759 1.000 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 8 8.401 1.716 0.419 0.486 0.857 0.429 C 1.543 8 residues pruned to eliminate duplicates Z: 7 3.060 1.389 0.447 0.459 0.833 0.500 CB 0.778 Z: 6 4.171 1.312 0.858 0.454 0.800 0.400 N 1.002 Z: 8 9.311 1.781 0.402 0.846 0.857 0.714 CB 1.222 8 residues pruned to eliminate duplicates 8 1.794 1.475 0.334 0.214 0.714 0.429 CB 0.675 ? Z: 15 6.951 1.749 0.215 0.414 0.857 0.643 CB 1.115 15 residues pruned to eliminate duplicates Z: 9 4.625 1.527 1.164 0.766 0.750 0.625 CB 0.521 7 residues pruned to eliminate duplicates Z: 7 7.358 1.793 0.146 0.786 1.000 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 7 6.950 1.739 0.366 0.660 0.833 0.667 CB 1.236 6 residues pruned to eliminate duplicates Z: 10 4.553 1.550 0.374 0.328 0.889 0.556 CB 0.968 Z: 8 3.753 1.553 0.463 0.539 0.571 0.286 CB 1.052 Z: 32 18.344 1.904 0.459 0.550 0.839 0.516 CB 1.346 32 residues pruned to eliminate duplicates Z: 12 3.748 1.932 0.028 0.328 0.636 0.273 CB 1.080 12 residues pruned to eliminate duplicates Z: 27 7.795 1.617 0.361 0.378 0.731 0.385 CB 1.083 20 residues pruned to eliminate duplicates Z: 8 8.180 1.716 0.303 0.811 0.857 0.714 O 1.230 Z: 10 3.518 1.597 0.452 0.235 0.667 0.111 CB 1.032 Z: 13 8.004 1.865 0.584 0.508 0.583 0.333 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 5.728 1.789 0.298 0.774 1.000 0.667 CB 0.791 7 residues pruned to eliminate duplicates Z: 14 15.058 2.015 0.414 0.685 0.769 0.692 CB 1.608 14 residues pruned to eliminate duplicates Z: 9 9.767 1.843 0.519 0.476 0.875 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 17 25.092 2.134 0.446 0.848 1.000 0.688 CB 1.508 17 residues pruned to eliminate duplicates Z: 8 10.732 1.914 0.296 0.722 1.000 0.286 CB 1.338 8 residues pruned to eliminate duplicates Z: 14 7.994 1.727 0.666 0.411 0.769 0.462 CB 1.100 14 residues pruned to eliminate duplicates Z: 8 3.600 1.440 0.267 0.325 0.857 0.429 O 1.054 Z: 9 5.558 1.639 0.086 0.645 0.750 0.750 N 1.286 11 residues pruned to eliminate duplicates Z: 10 5.233 1.525 0.473 0.331 1.000 0.444 CB 0.934 9 residues pruned to eliminate duplicates Z: 12 5.877 1.485 0.549 0.451 0.727 0.182 N 1.113 7 residues pruned to eliminate duplicates Z: 6 6.858 1.938 0.716 0.453 0.800 0.600 CB 1.210 12 residues pruned to eliminate duplicates Z: 13 13.348 1.844 0.761 0.596 0.833 0.667 CB 1.300 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.288 1.537 0.110 0.248 0.800 0.200 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 4.551 1.851 -0.038 0.272 0.857 0.286 CB 1.461 8 residues pruned to eliminate duplicates Z: 8 5.112 1.846 0.000 0.289 0.857 0.714 CB 1.548 8 residues pruned to eliminate duplicates Z: 6 2.626 1.632 0.014 0.279 0.800 0.400 N 1.138 5 residues pruned to eliminate duplicates Z: 6 5.361 1.724 0.588 0.336 0.800 0.600 N 1.310 7 residues pruned to eliminate duplicates Z: 7 7.139 1.785 0.277 0.497 0.833 0.833 CB 1.540 7 residues pruned to eliminate duplicates Z: 7 6.683 1.739 0.537 0.372 0.833 0.333 CA 1.406 7 residues pruned to eliminate duplicates Z: 6 2.417 1.748 0.131 0.218 0.600 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 12 7.027 1.742 0.416 0.193 0.909 0.455 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 2.536 1.349 0.237 0.293 0.800 0.600 CB 1.071 Z: 6 4.695 1.604 0.601 0.304 0.800 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 10 11.472 2.009 0.352 0.675 0.889 0.778 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 8.755 1.972 0.433 0.614 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 8.571 1.897 0.527 0.699 0.750 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 33 19.122 1.970 0.650 0.551 0.844 0.406 CB 1.173 33 residues pruned to eliminate duplicates Z: 11 6.667 1.909 0.100 0.497 0.700 0.500 CB 1.439 11 residues pruned to eliminate duplicates Z: 10 7.864 1.909 0.261 0.609 0.889 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 8.285 1.871 0.625 0.606 0.667 0.556 CB 1.232 10 residues pruned to eliminate duplicates Z: 13 12.274 1.941 0.546 0.497 0.833 0.417 CB 1.421 10 residues pruned to eliminate duplicates Z: 13 13.813 2.039 0.536 0.727 0.917 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 14 12.954 1.889 0.353 0.621 0.923 0.462 CB 1.358 14 residues pruned to eliminate duplicates Z: 12 15.299 2.055 0.688 0.638 0.909 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 20 15.741 1.944 0.481 0.566 0.895 0.421 CB 1.315 20 residues pruned to eliminate duplicates Z: 16 14.054 1.907 0.788 0.694 0.933 0.467 CB 0.955 16 residues pruned to eliminate duplicates Z: 15 21.713 2.130 0.709 0.744 0.929 0.714 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 14.225 1.930 0.587 0.649 0.786 0.500 CB 1.375 15 residues pruned to eliminate duplicates Z: 8 3.989 1.844 0.376 0.357 0.571 0.286 CB 1.213 8 residues pruned to eliminate duplicates Z: 12 10.260 2.004 0.709 0.477 0.818 0.455 CB 1.130 12 residues pruned to eliminate duplicates Z: 16 10.658 1.984 0.598 0.623 0.667 0.533 CB 1.160 16 residues pruned to eliminate duplicates Z: 23 20.491 1.901 0.664 0.635 0.864 0.545 CB 1.409 23 residues pruned to eliminate duplicates Z: 20 23.692 1.916 0.565 0.865 0.947 0.579 CB 1.402 20 residues pruned to eliminate duplicates Z: 25 14.509 1.883 0.684 0.453 0.833 0.542 CB 1.176 25 residues pruned to eliminate duplicates Z: 20 9.661 1.805 0.456 0.454 0.789 0.316 CB 1.119 20 residues pruned to eliminate duplicates Z: 14 18.526 2.069 0.764 0.790 0.923 0.462 CB 1.183 14 residues pruned to eliminate duplicates Z: 16 15.063 1.898 0.630 0.667 0.867 0.667 CB 1.243 16 residues pruned to eliminate duplicates Z: 16 9.339 1.715 0.625 0.522 0.733 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 23 30.048 2.029 0.926 0.789 0.955 0.591 CB 1.333 19 residues pruned to eliminate duplicates Z: 8 7.090 1.521 0.839 0.733 0.857 0.286 N 0.907 7 residues pruned to eliminate duplicates Z: 17 21.281 1.863 0.847 0.877 1.000 0.625 CB 1.123 17 residues pruned to eliminate duplicates Z: 20 14.687 1.850 0.695 0.506 0.895 0.526 CB 1.194 20 residues pruned to eliminate duplicates Z: 9 4.139 1.695 0.524 0.158 0.750 0.125 O 1.148 9 residues pruned to eliminate duplicates Z: 15 4.332 1.600 0.510 0.073 0.786 0.214 CB 1.065 15 residues pruned to eliminate duplicates Z: 17 6.267 1.680 0.199 0.266 0.938 0.312 CB 1.083 17 residues pruned to eliminate duplicates Z: 11 3.345 1.601 0.552 0.103 0.700 0.300 N 1.009 11 residues pruned to eliminate duplicates Z: 9 3.190 1.729 0.317 0.132 0.750 0.125 N 1.045 9 residues pruned to eliminate duplicates Z: 9 3.387 1.730 0.330 0.221 0.875 0.250 CB 0.825 9 residues pruned to eliminate duplicates Z: 17 5.274 1.732 0.421 0.315 0.688 0.438 CB 0.957 17 residues pruned to eliminate duplicates Z: 16 6.822 1.773 0.420 0.375 0.800 0.600 CB 1.000 16 residues pruned to eliminate duplicates Z: 15 8.775 1.806 0.412 0.501 0.929 0.500 CB 0.989 15 residues pruned to eliminate duplicates Z: 16 9.522 1.745 0.544 0.501 0.933 0.467 CB 0.976 16 residues pruned to eliminate duplicates Z: 6 3.882 1.447 0.347 0.345 1.000 0.800 O 1.054 6 residues pruned to eliminate duplicates Z: 8 10.061 1.749 0.583 0.685 1.000 0.857 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 9.507 1.722 0.614 0.649 1.000 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 11 13.356 1.865 0.309 0.662 1.000 0.400 CB 1.489 17 residues pruned to eliminate duplicates Z: 9 8.463 1.829 0.208 0.612 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 9.265 1.708 0.156 0.632 0.900 0.500 O 1.457 11 residues pruned to eliminate duplicates Z: 16 12.839 1.879 0.358 0.553 0.933 0.467 CB 1.323 12 residues pruned to eliminate duplicates Z: 8 12.452 2.012 0.173 0.841 1.000 0.714 CB 1.486 8 residues pruned to eliminate duplicates Z: 10 14.604 1.861 0.613 0.609 1.000 0.333 N 1.462 10 residues pruned to eliminate duplicates Z: 15 10.774 1.966 0.430 0.564 0.786 0.429 CB 1.225 15 residues pruned to eliminate duplicates Z: 17 10.519 1.788 0.385 0.559 0.875 0.500 CB 1.146 17 residues pruned to eliminate duplicates Z: 16 11.671 1.859 0.283 0.526 0.933 0.467 CB 1.319 16 residues pruned to eliminate duplicates Z: 13 10.381 1.981 0.191 0.612 0.917 0.167 CB 1.247 13 residues pruned to eliminate duplicates Z: 16 12.056 1.894 0.359 0.551 0.867 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 16 11.840 1.854 0.291 0.604 0.867 0.333 CB 1.334 16 residues pruned to eliminate duplicates Z: 17 12.483 1.817 0.417 0.603 0.938 0.500 CB 1.172 18 residues pruned to eliminate duplicates Z: 17 13.542 1.846 0.386 0.822 0.938 0.750 CB 1.067 25 residues pruned to eliminate duplicates Z: 15 11.432 1.813 0.673 0.666 0.857 0.643 CB 1.007 16 residues pruned to eliminate duplicates Z: 17 14.440 1.871 0.548 0.737 0.938 0.812 CB 1.075 17 residues pruned to eliminate duplicates Z: 14 17.020 1.875 0.619 0.712 0.923 0.615 CB 1.389 14 residues pruned to eliminate duplicates Z: 10 14.720 1.885 0.502 0.885 1.000 0.889 CB 1.251 10 residues pruned to eliminate duplicates Z: 9 10.622 1.891 0.264 0.721 0.875 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 12 9.834 1.802 0.445 0.592 0.727 0.364 CB 1.434 12 residues pruned to eliminate duplicates Z: 12 13.289 1.799 0.534 0.731 1.000 0.636 N 1.180 12 residues pruned to eliminate duplicates Z: 10 7.079 1.728 0.461 0.540 0.667 0.556 N 1.348 10 residues pruned to eliminate duplicates Z: 11 8.180 1.781 0.493 0.545 0.800 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 13 12.193 1.736 0.482 0.788 0.917 0.500 CB 1.158 13 residues pruned to eliminate duplicates Z: 16 12.699 1.695 0.489 0.675 0.933 0.467 CB 1.184 13 residues pruned to eliminate duplicates Z: 17 15.145 1.857 0.509 0.840 0.938 0.750 CB 1.076 17 residues pruned to eliminate duplicates Z: 8 3.537 1.708 0.324 0.497 0.714 0.286 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 4.744 1.678 0.090 0.464 1.000 0.300 CB 0.851 11 residues pruned to eliminate duplicates Z: 15 5.429 1.678 0.426 0.518 0.857 0.429 CB 0.695 15 residues pruned to eliminate duplicates Z: 8 4.754 1.770 0.036 0.555 0.857 0.429 CB 1.085 8 residues pruned to eliminate duplicates 6 0.747 1.251 0.238 0.102 0.400 0.200 C 0.896 ? 6 1.605 1.481 -0.077 0.720 1.000 0.200 CB 0.430 ? Z: 13 3.927 1.556 0.319 0.352 0.667 0.417 O 0.973 13 residues pruned to eliminate duplicates Z: 14 5.408 1.513 0.248 0.484 0.846 0.538 CB 0.955 Z: 11 4.030 1.561 0.141 0.689 0.700 0.300 CB 0.860 10 residues pruned to eliminate duplicates Z: 6 4.517 1.575 0.039 0.727 1.000 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 13 10.174 1.693 0.514 0.729 0.917 0.500 CB 1.017 13 residues pruned to eliminate duplicates Z: 11 8.611 1.757 0.243 0.825 1.000 0.900 CB 0.941 9 residues pruned to eliminate duplicates Z: 11 10.244 1.680 0.346 0.811 1.000 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 14 8.706 1.669 0.657 0.611 0.846 0.615 CB 0.929 23 residues pruned to eliminate duplicates Z: 13 5.868 1.701 0.683 0.786 0.833 0.417 CB 0.552 13 residues pruned to eliminate duplicates Z: 16 5.385 1.594 0.463 0.552 0.733 0.400 CB 0.773 16 residues pruned to eliminate duplicates Z: 14 5.589 1.662 0.385 0.453 0.769 0.462 CB 0.919 14 residues pruned to eliminate duplicates Z: 14 4.634 1.692 0.333 0.452 0.692 0.154 CB 0.865 14 residues pruned to eliminate duplicates Z: 14 9.090 1.623 0.609 0.695 0.846 0.615 CB 0.955 14 residues pruned to eliminate duplicates Z: 16 9.555 1.646 0.649 0.632 0.800 0.400 CB 1.004 12 residues pruned to eliminate duplicates Z: 9 10.852 1.625 0.978 0.802 1.000 0.750 CB 0.917 11 residues pruned to eliminate duplicates Z: 19 12.135 1.689 0.601 0.837 0.944 0.778 CB 0.838 19 residues pruned to eliminate duplicates Z: 9 8.813 1.671 0.712 0.624 1.000 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 2.192 1.514 0.590 0.158 0.556 0.222 CB 0.830 Z: 7 5.616 1.428 0.606 0.634 1.000 0.333 CB 0.882 8 residues pruned to eliminate duplicates Z: 9 8.133 1.443 0.672 0.691 1.000 0.500 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 5.237 1.440 0.544 0.688 1.000 0.333 CB 0.810 7 residues pruned to eliminate duplicates Z: 7 5.104 1.387 0.694 0.706 1.000 0.667 CB 0.736 7 residues pruned to eliminate duplicates Z: 7 11.385 1.882 0.393 0.812 1.000 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 8 12.645 1.852 0.527 0.792 1.000 0.286 CB 1.308 7 residues pruned to eliminate duplicates Z: 9 10.855 1.688 0.350 0.872 1.000 0.875 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 13.320 1.843 0.545 0.868 1.000 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 9 8.721 1.830 0.348 0.741 1.000 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 11.820 1.848 0.554 0.835 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 7.593 1.869 0.339 0.605 1.000 0.429 CB 1.038 8 residues pruned to eliminate duplicates Z: 9 6.227 1.729 0.445 0.593 0.875 0.125 CB 0.921 9 residues pruned to eliminate duplicates Z: 7 2.790 1.705 0.429 0.761 0.667 0.333 CB 0.556 7 residues pruned to eliminate duplicates Z: 9 5.884 1.717 0.357 0.640 0.875 0.375 CB 0.895 9 residues pruned to eliminate duplicates Z: 10 5.950 1.650 0.442 0.679 0.889 0.444 CB 0.796 10 residues pruned to eliminate duplicates Z: 10 9.434 1.696 0.618 0.730 1.000 0.778 CB 0.932 10 residues pruned to eliminate duplicates Z: 11 8.805 1.606 0.636 0.659 1.000 0.600 CB 0.915 11 residues pruned to eliminate duplicates Z: 8 7.129 1.616 0.683 0.834 1.000 0.857 CB 0.743 8 residues pruned to eliminate duplicates Z: 6 7.918 1.805 0.267 0.493 1.000 0.200 O 1.559 6 residues pruned to eliminate duplicates Z: 22 24.587 2.170 0.642 0.571 0.905 0.381 N 1.554 23 residues pruned to eliminate duplicates Z: 6 8.729 1.889 1.309 0.307 1.000 0.400 N 1.109 6 residues pruned to eliminate duplicates Z: 22 24.603 2.212 0.505 0.541 0.952 0.571 N 1.626 22 residues pruned to eliminate duplicates Z: 24 20.245 2.135 0.596 0.516 0.826 0.391 CB 1.476 23 residues pruned to eliminate duplicates Z: 11 19.781 2.148 0.602 0.786 1.000 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 24 21.445 2.132 0.493 0.511 0.913 0.435 CB 1.522 25 residues pruned to eliminate duplicates Z: 12 19.850 2.026 0.755 0.786 0.909 0.727 CB 1.439 10 residues pruned to eliminate duplicates Z: 11 25.950 2.053 1.115 0.798 1.000 0.800 CB 1.455 12 residues pruned to eliminate duplicates Z: 10 25.988 2.265 0.920 0.820 0.889 0.778 CB 1.697 11 residues pruned to eliminate duplicates Z: 9 29.137 2.293 0.908 0.823 1.000 0.875 CB 1.780 9 residues pruned to eliminate duplicates Z: 8 11.358 1.726 0.896 0.737 0.857 0.714 CA 1.238 7 residues pruned to eliminate duplicates Z: 10 29.707 2.307 0.822 0.845 1.000 0.889 CB 1.751 10 residues pruned to eliminate duplicates Z: 10 6.342 1.718 0.540 0.443 0.889 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 8 8.382 1.589 0.664 0.653 0.857 0.571 N 1.212 8 residues pruned to eliminate duplicates Z: 34 18.742 1.928 0.526 0.438 0.909 0.455 CB 1.301 34 residues pruned to eliminate duplicates Z: 10 5.952 1.656 0.584 0.423 0.778 0.444 N 1.054 10 residues pruned to eliminate duplicates Z: 12 10.104 1.780 0.510 0.442 0.909 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 13 20.813 1.961 0.589 0.852 1.000 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 36 23.956 1.962 0.395 0.620 0.971 0.657 CB 1.360 36 residues pruned to eliminate duplicates Z: 11 13.650 1.910 0.205 0.813 1.000 0.400 CB 1.429 11 residues pruned to eliminate duplicates Z: 35 22.762 1.981 0.463 0.588 0.912 0.647 CB 1.358 35 residues pruned to eliminate duplicates Z: 34 24.891 2.017 0.477 0.582 0.939 0.636 CB 1.432 36 residues pruned to eliminate duplicates Z: 13 20.504 1.931 0.553 0.865 1.000 0.917 N 1.446 13 residues pruned to eliminate duplicates Z: 25 14.604 2.048 0.242 0.540 0.917 0.625 CB 1.230 25 residues pruned to eliminate duplicates Z: 27 17.129 2.014 0.341 0.505 0.923 0.615 CB 1.341 27 residues pruned to eliminate duplicates Z: 8 7.499 1.837 0.424 0.812 1.000 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 24 18.409 2.111 0.444 0.607 0.870 0.652 CB 1.308 24 residues pruned to eliminate duplicates Z: 34 17.028 1.950 0.395 0.514 0.879 0.636 CB 1.223 34 residues pruned to eliminate duplicates Z: 15 9.037 2.130 0.385 0.346 0.786 0.500 CB 1.232 15 residues pruned to eliminate duplicates Z: 32 15.828 1.924 0.495 0.490 0.839 0.484 CB 1.190 32 residues pruned to eliminate duplicates Z: 25 15.164 2.030 0.357 0.498 0.875 0.542 CB 1.287 25 residues pruned to eliminate duplicates Z: 23 17.997 2.107 0.381 0.524 0.909 0.591 CB 1.416 23 residues pruned to eliminate duplicates Z: 25 19.867 2.028 0.528 0.559 0.917 0.667 CB 1.348 25 residues pruned to eliminate duplicates Z: 24 17.077 2.103 0.366 0.532 0.870 0.739 CB 1.381 24 residues pruned to eliminate duplicates Z: 19 14.413 2.011 0.459 0.521 1.000 0.722 CB 1.133 19 residues pruned to eliminate duplicates Z: 27 15.162 2.014 0.387 0.483 0.846 0.577 CB 1.280 27 residues pruned to eliminate duplicates Z: 23 22.620 2.137 0.611 0.581 0.909 0.727 CB 1.425 23 residues pruned to eliminate duplicates Z: 36 17.707 1.927 0.608 0.462 0.829 0.514 CB 1.212 36 residues pruned to eliminate duplicates Z: 24 19.845 2.119 0.687 0.534 0.826 0.652 CB 1.354 24 residues pruned to eliminate duplicates Z: 26 18.898 2.025 0.396 0.549 0.920 0.720 CB 1.385 26 residues pruned to eliminate duplicates Z: 25 15.463 1.988 0.412 0.443 0.875 0.750 CB 1.362 25 residues pruned to eliminate duplicates Z: 23 20.703 2.139 0.563 0.577 0.909 0.773 CB 1.348 23 residues pruned to eliminate duplicates Z: 28 16.114 1.947 0.456 0.512 0.889 0.630 CB 1.216 28 residues pruned to eliminate duplicates Z: 26 15.444 2.004 0.350 0.452 0.880 0.480 CB 1.363 26 residues pruned to eliminate duplicates Z: 36 22.627 1.935 0.563 0.501 0.914 0.657 CB 1.381 36 residues pruned to eliminate duplicates Z: 27 15.537 1.986 0.526 0.458 0.923 0.615 CB 1.137 27 residues pruned to eliminate duplicates Z: 27 19.315 1.998 0.513 0.499 0.923 0.731 CB 1.359 27 residues pruned to eliminate duplicates Z: 10 7.791 1.866 0.421 0.587 0.667 0.333 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 3.893 1.535 0.739 0.327 0.714 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 8 7.247 1.993 0.238 0.658 0.857 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 6.984 1.832 0.403 0.617 1.000 0.625 CB 0.860 9 residues pruned to eliminate duplicates Z: 15 6.062 1.685 0.266 0.404 0.857 0.500 CB 0.981 15 residues pruned to eliminate duplicates Z: 17 6.726 1.712 0.308 0.341 0.812 0.375 CB 1.099 17 residues pruned to eliminate duplicates Z: 6 2.287 1.625 -0.138 0.302 1.000 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 16 5.567 1.735 0.101 0.376 0.733 0.533 CB 1.171 16 residues pruned to eliminate duplicates Z: 14 5.922 1.717 0.082 0.436 0.923 0.385 CB 1.023 14 residues pruned to eliminate duplicates Z: 6 10.297 1.687 0.749 0.693 1.000 0.400 O 1.308 Z: 6 3.945 1.515 0.935 0.408 0.600 0.200 CB 1.105 6 residues pruned to eliminate duplicates Z: 16 13.162 2.017 0.534 0.582 0.867 0.400 CB 1.171 16 residues pruned to eliminate duplicates Z: 26 16.577 2.028 0.256 0.566 0.880 0.440 CB 1.387 26 residues pruned to eliminate duplicates Z: 15 13.073 2.051 0.216 0.620 0.929 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 10 8.299 1.907 0.490 0.295 0.889 0.444 CB 1.379 11 residues pruned to eliminate duplicates Z: 15 10.694 1.896 0.164 0.768 0.857 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 29 24.100 2.123 0.469 0.618 0.893 0.571 CB 1.463 29 residues pruned to eliminate duplicates Z: 31 20.271 2.119 0.383 0.588 0.900 0.533 CB 1.290 31 residues pruned to eliminate duplicates Z: 43 18.685 2.027 0.367 0.410 0.833 0.310 CB 1.372 43 residues pruned to eliminate duplicates Z: 17 12.625 1.974 0.449 0.626 0.812 0.438 CB 1.206 17 residues pruned to eliminate duplicates Z: 26 15.017 1.994 0.241 0.508 0.880 0.720 CB 1.368 26 residues pruned to eliminate duplicates Z: 29 21.373 2.102 0.465 0.651 0.893 0.500 CB 1.275 29 residues pruned to eliminate duplicates Z: 41 24.225 2.094 0.549 0.476 0.850 0.450 CB 1.424 41 residues pruned to eliminate duplicates Z: 28 29.949 2.138 0.593 0.680 0.963 0.556 CB 1.489 28 residues pruned to eliminate duplicates Z: 28 24.464 2.121 0.507 0.599 0.963 0.481 CB 1.392 28 residues pruned to eliminate duplicates Z: 49 26.206 2.107 0.511 0.499 0.875 0.542 CB 1.359 52 residues pruned to eliminate duplicates Z: 17 25.571 2.153 0.628 0.847 1.000 0.562 CB 1.354 21 residues pruned to eliminate duplicates Z: 19 26.794 2.040 0.699 0.823 0.944 0.500 CB 1.458 19 residues pruned to eliminate duplicates Z: 40 21.862 2.128 0.453 0.498 0.846 0.513 CB 1.341 40 residues pruned to eliminate duplicates Z: 28 25.722 2.144 0.511 0.661 0.963 0.630 CB 1.366 24 residues pruned to eliminate duplicates Z: 17 21.747 2.082 0.772 0.820 0.812 0.625 CB 1.374 17 residues pruned to eliminate duplicates Z: 47 25.727 2.131 0.552 0.495 0.804 0.413 CB 1.433 47 residues pruned to eliminate duplicates Z: 6 3.246 1.651 0.393 0.423 0.800 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 45 16.528 2.062 0.550 0.359 0.727 0.386 CB 1.248 45 residues pruned to eliminate duplicates Z: 45 18.623 2.069 0.427 0.383 0.818 0.318 CB 1.316 43 residues pruned to eliminate duplicates Z: 7 8.021 2.018 0.791 0.362 1.000 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 20 9.990 2.186 0.536 0.330 0.737 0.368 CB 1.117 20 residues pruned to eliminate duplicates Z: 8 8.190 2.235 0.767 0.282 0.857 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 30 12.204 2.069 0.487 0.324 0.724 0.310 CB 1.235 30 residues pruned to eliminate duplicates Z: 41 24.492 2.111 0.730 0.505 0.850 0.500 CB 1.241 44 residues pruned to eliminate duplicates Z: 15 19.148 2.179 0.731 0.698 0.786 0.643 CB 1.441 15 residues pruned to eliminate duplicates Z: 54 25.013 2.100 0.468 0.564 0.830 0.566 CB 1.261 51 residues pruned to eliminate duplicates Z: 13 20.236 2.044 0.793 0.714 0.917 0.750 CB 1.432 14 residues pruned to eliminate duplicates Z: 15 21.619 2.069 0.594 0.772 0.929 0.714 CB 1.484 14 residues pruned to eliminate duplicates Z: 13 19.095 2.112 0.492 0.773 1.000 0.750 CB 1.374 13 residues pruned to eliminate duplicates Z: 15 21.769 2.100 0.562 0.713 1.000 0.714 CB 1.463 16 residues pruned to eliminate duplicates Z: 13 21.494 2.147 0.551 0.815 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 13 21.011 2.203 0.607 0.702 0.917 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 10 10.854 1.969 0.525 0.545 0.889 0.444 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 11.050 2.025 0.551 0.539 0.889 0.667 CB 1.270 10 residues pruned to eliminate duplicates Z: 14 24.216 2.185 0.718 0.710 1.000 0.692 CB 1.480 14 residues pruned to eliminate duplicates Z: 10 18.635 2.242 0.632 0.593 1.000 0.556 CB 1.554 10 residues pruned to eliminate duplicates Z: 14 15.343 1.984 0.662 0.623 0.846 0.462 CB 1.359 14 residues pruned to eliminate duplicates Z: 9 2.954 1.618 0.112 0.254 0.875 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 6 5.729 1.850 0.302 0.466 1.000 0.400 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 6.485 1.692 0.261 0.564 0.875 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 13 6.462 1.564 0.039 0.817 0.917 0.667 CB 0.951 11 residues pruned to eliminate duplicates Z: 11 5.993 1.590 0.217 0.621 1.000 0.400 CB 0.874 10 residues pruned to eliminate duplicates Z: 11 6.993 1.601 0.265 0.682 0.900 0.700 CB 1.026 11 residues pruned to eliminate duplicates Z: 18 8.936 1.657 0.158 0.600 0.941 0.471 CB 1.091 18 residues pruned to eliminate duplicates Z: 19 9.637 1.703 0.132 0.591 0.944 0.500 CB 1.143 27 residues pruned to eliminate duplicates Z: 13 6.957 1.487 0.385 0.602 0.917 0.583 CB 0.965 14 residues pruned to eliminate duplicates Z: 18 10.265 1.708 0.182 0.638 1.000 0.588 CB 1.083 18 residues pruned to eliminate duplicates Z: 22 8.363 1.595 0.193 0.620 0.905 0.476 CB 0.946 21 residues pruned to eliminate duplicates Z: 17 6.061 1.595 0.249 0.483 0.875 0.250 CB 0.885 17 residues pruned to eliminate duplicates Z: 14 6.342 1.676 0.385 0.404 0.846 0.231 CB 0.990 13 residues pruned to eliminate duplicates Z: 13 6.601 1.644 0.439 0.668 0.917 0.333 CB 0.752 13 residues pruned to eliminate duplicates Z: 10 5.762 1.729 0.299 0.411 0.778 0.222 N 1.207 11 residues pruned to eliminate duplicates Z: 7 3.903 1.364 0.655 0.582 0.833 0.333 CB 0.783 7 residues pruned to eliminate duplicates Z: 8 5.047 1.715 0.309 0.319 0.857 0.429 N 1.211 8 residues pruned to eliminate duplicates Z: 13 5.780 1.631 0.242 0.333 0.833 0.417 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 5.287 1.883 0.202 0.401 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 20 10.277 1.944 0.671 0.317 0.684 0.263 CB 1.299 20 residues pruned to eliminate duplicates Z: 19 14.698 2.057 0.505 0.421 0.778 0.500 CB 1.561 27 residues pruned to eliminate duplicates Z: 7 9.530 2.055 1.122 0.369 0.833 0.333 CB 1.232 7 residues pruned to eliminate duplicates Z: 17 14.676 2.113 0.525 0.375 0.812 0.312 CB 1.602 17 residues pruned to eliminate duplicates Z: 18 16.544 2.110 0.502 0.378 0.941 0.412 CB 1.533 18 residues pruned to eliminate duplicates Z: 6 6.506 2.116 0.255 0.405 0.800 0.200 N 1.514 6 residues pruned to eliminate duplicates Z: 21 15.022 1.915 0.460 0.356 0.900 0.400 CB 1.560 21 residues pruned to eliminate duplicates Z: 20 16.822 2.037 0.612 0.355 0.895 0.316 CB 1.535 19 residues pruned to eliminate duplicates Z: 14 26.152 2.143 0.692 0.822 1.000 0.923 CB 1.514 16 residues pruned to eliminate duplicates Z: 14 20.923 2.147 0.649 0.771 0.846 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 15 17.415 1.998 0.618 0.742 0.786 0.643 CB 1.476 15 residues pruned to eliminate duplicates Z: 11 14.689 1.999 0.702 0.588 0.900 0.600 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 18.363 2.126 0.661 0.649 0.900 0.500 CB 1.591 11 residues pruned to eliminate duplicates Z: 12 20.284 2.054 0.736 0.675 0.909 0.636 CB 1.605 12 residues pruned to eliminate duplicates Z: 12 17.146 2.050 0.475 0.682 1.000 0.545 CB 1.446 12 residues pruned to eliminate duplicates Z: 14 24.256 2.077 0.547 0.828 1.000 0.846 CB 1.577 14 residues pruned to eliminate duplicates Z: 10 17.819 2.094 1.067 0.678 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 11 15.162 2.105 0.962 0.650 0.800 0.400 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 23.009 2.121 0.859 0.740 1.000 0.333 CB 1.569 10 residues pruned to eliminate duplicates Z: 13 23.699 2.129 0.732 0.692 0.917 0.417 CB 1.698 13 residues pruned to eliminate duplicates Z: 13 13.323 2.137 0.304 0.670 0.833 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 13 13.642 2.031 0.416 0.675 0.833 0.583 CB 1.399 13 residues pruned to eliminate duplicates Z: 12 12.545 2.083 0.292 0.729 0.818 0.545 CB 1.397 12 residues pruned to eliminate duplicates Z: 13 16.583 2.073 0.511 0.704 0.833 0.750 CB 1.523 13 residues pruned to eliminate duplicates Z: 15 14.005 1.988 0.395 0.682 0.857 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 15 15.331 1.989 0.392 0.751 0.786 0.714 CB 1.506 15 residues pruned to eliminate duplicates Z: 13 13.223 2.022 0.191 0.767 0.917 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 12 16.260 2.165 0.351 0.703 0.909 0.727 CB 1.533 12 residues pruned to eliminate duplicates Z: 12 15.885 2.131 0.397 0.669 0.909 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 18 17.732 1.961 0.567 0.645 0.824 0.529 CB 1.484 18 residues pruned to eliminate duplicates Z: 18 12.336 1.792 0.668 0.560 0.706 0.471 N 1.338 12 residues pruned to eliminate duplicates Z: 13 6.331 1.704 0.689 0.375 0.667 0.333 N 1.089 13 residues pruned to eliminate duplicates Z: 9 8.378 1.664 0.894 0.645 0.625 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 13 18.916 1.974 0.668 0.635 0.917 0.583 N 1.595 13 residues pruned to eliminate duplicates Z: 10 2.694 1.506 0.479 0.168 0.556 0.000 CB 1.087 Z: 8 5.633 1.721 0.199 0.483 0.857 0.286 N 1.224 6 residues pruned to eliminate duplicates Z: 9 8.541 1.736 0.194 0.644 1.000 0.750 N 1.273 15 residues pruned to eliminate duplicates Z: 11 11.006 1.681 0.419 0.716 1.000 0.700 N 1.200 9 residues pruned to eliminate duplicates Z: 10 8.327 1.654 0.425 0.600 0.778 0.444 N 1.377 10 residues pruned to eliminate duplicates Z: 11 11.206 1.796 0.469 0.460 1.000 0.400 N 1.399 11 residues pruned to eliminate duplicates Z: 12 7.639 1.712 0.389 0.383 0.818 0.364 N 1.342 12 residues pruned to eliminate duplicates Z: 11 9.689 1.789 0.477 0.418 0.900 0.500 N 1.404 11 residues pruned to eliminate duplicates Z: 7 6.087 1.755 0.289 0.556 0.667 0.500 CB 1.560 7 residues pruned to eliminate duplicates Z: 11 9.734 1.706 0.355 0.720 0.900 0.700 N 1.213 11 residues pruned to eliminate duplicates Z: 8 4.769 1.496 0.266 0.468 0.857 0.429 N 1.146 7 residues pruned to eliminate duplicates 392 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 9 D: 28 E: 17 F: 15 G: 20 H: 24 I: 9 J: 9 K: 11 L: 29 M: 36 N: 17 O: 6 P: 50 Q: 9 R: 26 S: 20 T: 14 U: 20 V: 8 CC for partial structure against native data = 20.19 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.575, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.661, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.715, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.708, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3279 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 671 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 12.224 2.033 0.502 0.377 0.737 0.526 CB 1.421 B: 7 10.099 2.002 0.585 0.640 1.000 0.833 CB 1.141 C: 19 17.817 1.947 0.304 0.895 1.000 0.778 CB 1.186 D: 8 4.111 1.855 0.318 0.304 0.571 0.286 CB 1.384 E: 11 19.037 2.041 0.601 0.819 1.000 0.800 CB 1.397 F: 15 17.393 1.990 0.508 0.779 0.929 0.714 CB 1.305 G: 11 11.350 2.150 0.188 0.747 1.000 0.700 CB 1.127 H: 7 4.286 1.689 0.173 0.373 0.833 0.500 CB 1.215 I: 6 6.817 1.938 0.205 0.578 0.800 0.800 CB 1.514 J: 16 13.140 1.729 0.338 0.825 0.933 0.733 CB 1.186 16 residues pruned to eliminate duplicates K: 8 5.386 1.796 0.607 0.357 0.714 0.714 CB 1.151 L: 11 6.539 2.148 0.439 0.360 0.700 0.400 CB 1.111 M: 16 14.614 1.921 0.597 0.757 0.800 0.467 CB 1.223 17 residues pruned to eliminate duplicates N: 6 12.177 1.892 0.686 0.762 1.000 0.800 N 1.353 6 residues pruned to eliminate duplicates O: 9 7.015 2.093 1.143 0.377 0.625 0.250 CB 1.009 10 residues pruned to eliminate duplicates P: 9 17.380 2.232 0.218 0.889 1.000 0.875 CB 1.627 9 residues pruned to eliminate duplicates Q: 11 15.271 1.921 0.903 0.856 1.000 0.700 CB 0.974 13 residues pruned to eliminate duplicates R: 8 8.199 2.149 -0.228 0.872 0.857 0.714 CB 1.589 8 residues pruned to eliminate duplicates S: 23 17.734 1.903 0.305 0.857 0.955 0.773 CB 1.176 23 residues pruned to eliminate duplicates T: 9 5.211 1.924 0.650 0.856 1.000 0.750 CB 0.428 U: 14 13.798 1.852 0.313 0.834 1.000 0.692 CA 1.180 11 residues pruned to eliminate duplicates V: 9 8.661 2.054 -0.150 0.874 1.000 1.000 CB 1.276 9 residues pruned to eliminate duplicates W: 12 15.267 1.943 0.403 0.712 0.909 0.636 CB 1.532 X: 7 4.014 1.569 0.529 0.370 0.667 0.500 N 1.178 Y: 10 30.022 2.199 1.014 0.786 1.000 0.667 CB 1.757 11 residues pruned to eliminate duplicates Z: 9 4.665 1.500 0.346 0.409 0.875 0.625 N 1.027 Z: 19 17.422 2.051 0.388 0.776 0.944 0.611 CB 1.197 11 residues pruned to eliminate duplicates Z: 10 25.385 2.085 1.020 0.808 0.889 0.556 CB 1.727 10 residues pruned to eliminate duplicates Z: 15 11.618 2.021 0.444 0.363 0.786 0.500 CB 1.569 Z: 9 6.566 1.951 0.129 0.504 0.750 0.625 CA 1.400 Z: 13 15.958 2.022 0.578 0.779 1.000 0.833 CB 1.129 Z: 8 6.282 1.777 0.457 0.295 0.857 0.429 N 1.346 Z: 11 5.350 1.787 0.411 0.701 0.900 0.800 CB 0.621 Z: 19 20.415 1.970 0.388 0.828 1.000 0.778 CB 1.326 19 residues pruned to eliminate duplicates Z: 12 12.949 2.107 0.523 0.729 0.909 0.818 CB 1.089 12 residues pruned to eliminate duplicates Z: 7 6.825 1.946 0.212 0.754 0.833 0.833 CB 1.131 Z: 10 16.049 1.969 0.579 0.916 1.000 0.889 CB 1.215 10 residues pruned to eliminate duplicates Z: 15 20.757 1.962 0.448 0.817 0.929 0.786 N 1.597 15 residues pruned to eliminate duplicates Z: 30 13.994 1.977 0.423 0.496 0.862 0.483 CB 1.076 35 residues pruned to eliminate duplicates Z: 11 21.627 2.024 0.735 0.761 0.900 0.700 N 1.716 11 residues pruned to eliminate duplicates Z: 18 10.070 1.828 0.574 0.385 0.765 0.529 CB 1.255 14 residues pruned to eliminate duplicates Z: 6 4.585 1.546 0.486 0.623 0.600 0.400 N 1.324 6 residues pruned to eliminate duplicates Z: 6 9.551 1.716 0.781 0.748 1.000 1.000 CA 1.119 Z: 14 17.562 1.811 0.633 0.737 0.923 0.692 CB 1.442 12 residues pruned to eliminate duplicates Z: 14 8.990 2.017 0.371 0.387 0.769 0.538 CB 1.322 14 residues pruned to eliminate duplicates Z: 10 9.907 2.024 0.159 0.756 0.778 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 8 12.855 1.765 0.885 0.802 1.000 1.000 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 5.794 2.031 -0.048 0.446 0.750 0.625 CB 1.493 Z: 23 16.307 1.810 0.309 0.843 1.000 0.818 CB 1.092 19 residues pruned to eliminate duplicates Z: 16 5.103 1.798 0.128 0.330 0.733 0.600 CB 1.067 Z: 14 5.566 1.801 0.239 0.352 0.615 0.385 CB 1.319 14 residues pruned to eliminate duplicates Z: 9 3.289 1.996 0.251 0.421 1.000 0.875 CB 0.506 9 residues pruned to eliminate duplicates Z: 10 10.981 1.871 0.340 0.892 1.000 0.778 CB 1.049 Z: 13 19.751 2.095 0.674 0.771 1.000 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 7.531 1.894 0.304 0.376 0.750 0.417 CB 1.339 12 residues pruned to eliminate duplicates Z: 7 5.060 1.488 0.287 0.652 0.833 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 21 12.236 1.997 0.365 0.335 0.800 0.450 CB 1.503 21 residues pruned to eliminate duplicates Z: 12 15.360 1.877 0.692 0.827 0.909 0.818 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 5.476 1.751 0.150 0.451 0.909 0.636 CB 0.949 11 residues pruned to eliminate duplicates Z: 8 9.326 1.973 0.435 0.769 0.857 0.571 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 9.505 1.526 0.759 0.768 1.000 0.800 CA 1.249 Z: 22 11.638 1.919 0.489 0.347 0.762 0.381 CB 1.377 22 residues pruned to eliminate duplicates Z: 10 5.867 1.765 0.392 0.424 0.778 0.556 N 1.107 10 residues pruned to eliminate duplicates Z: 7 6.513 1.502 0.854 0.547 1.000 0.667 N 0.911 7 residues pruned to eliminate duplicates Z: 13 8.045 1.581 0.707 0.795 0.833 0.833 CB 0.798 Z: 9 8.467 1.961 0.284 0.529 0.875 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 4.023 1.864 0.562 0.870 1.000 0.750 CB 0.357 Z: 11 8.742 1.629 0.368 0.753 1.000 0.500 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 2.481 1.253 0.236 0.696 0.667 0.667 N 0.820 7 residues pruned to eliminate duplicates Z: 12 10.081 2.065 0.312 0.286 0.909 0.455 N 1.571 12 residues pruned to eliminate duplicates Z: 7 7.284 1.937 0.304 0.645 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 16 18.117 1.833 0.662 0.832 0.867 0.733 CA 1.330 16 residues pruned to eliminate duplicates Z: 14 5.718 1.629 0.332 0.460 0.692 0.538 CB 1.100 Z: 8 8.087 2.021 0.100 0.504 0.857 0.429 N 1.598 8 residues pruned to eliminate duplicates Z: 14 18.534 2.032 0.657 0.807 0.923 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 6 7.351 1.548 0.563 0.752 1.000 0.600 CB 1.085 Z: 7 7.528 1.913 0.177 0.792 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 5.484 1.892 0.325 0.511 0.714 0.714 N 1.145 8 residues pruned to eliminate duplicates Z: 9 4.609 1.547 -0.035 0.767 0.750 0.375 CB 1.149 Z: 6 2.000 1.686 0.149 0.808 1.000 1.000 CB 0.353 6 residues pruned to eliminate duplicates Z: 18 19.618 1.976 0.344 0.869 1.000 0.765 CB 1.308 18 residues pruned to eliminate duplicates Z: 21 25.567 1.911 0.669 0.875 1.000 0.700 CB 1.303 20 residues pruned to eliminate duplicates Z: 12 5.963 1.988 0.411 0.307 0.727 0.364 CB 1.093 8 residues pruned to eliminate duplicates Z: 6 5.889 1.487 0.723 0.766 1.000 0.800 C 0.812 Z: 14 12.262 1.797 0.318 0.717 0.923 0.769 CB 1.278 14 residues pruned to eliminate duplicates Z: 8 7.779 1.797 0.330 0.689 0.857 0.857 CB 1.207 Z: 8 12.556 1.717 1.116 0.838 0.857 0.714 N 1.139 9 residues pruned to eliminate duplicates Z: 9 13.423 2.050 0.643 0.741 0.750 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 6 2.029 1.894 0.293 0.100 0.600 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 11 10.645 1.762 0.321 0.582 0.900 0.500 CB 1.486 7 residues pruned to eliminate duplicates Z: 6 4.540 1.657 0.667 0.412 1.000 0.400 CB 0.806 Z: 8 5.871 1.827 0.405 0.539 0.714 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 6 5.289 1.661 0.072 0.541 1.000 0.600 CA 1.277 Z: 6 6.372 2.002 0.447 0.778 0.800 0.800 N 0.962 6 residues pruned to eliminate duplicates Z: 7 6.612 1.778 0.557 0.728 0.667 0.500 CB 1.191 7 residues pruned to eliminate duplicates Z: 8 4.000 1.594 0.318 0.357 1.000 0.571 CB 0.840 Z: 7 3.092 1.417 0.108 0.407 0.833 0.500 N 1.063 Z: 6 2.427 1.258 0.642 0.351 0.800 0.400 CB 0.772 Z: 11 13.543 1.920 0.889 0.672 0.800 0.500 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 8.488 1.772 0.593 0.666 0.900 0.400 CB 0.906 11 residues pruned to eliminate duplicates Z: 10 11.642 1.851 0.645 0.746 0.889 0.667 N 1.151 10 residues pruned to eliminate duplicates Z: 16 5.643 1.801 0.288 0.323 0.733 0.400 CB 1.041 16 residues pruned to eliminate duplicates Z: 8 10.184 1.718 0.782 0.400 1.000 0.429 CB 1.396 Z: 14 14.200 1.951 0.363 0.796 1.000 0.769 CB 1.143 14 residues pruned to eliminate duplicates Z: 14 17.815 1.875 0.409 0.801 0.923 0.769 CB 1.558 14 residues pruned to eliminate duplicates Z: 6 6.721 1.620 0.079 0.837 1.000 0.800 CB 1.286 Z: 18 11.253 2.105 0.510 0.335 0.706 0.412 CB 1.457 18 residues pruned to eliminate duplicates Z: 7 7.990 1.871 1.208 0.862 0.667 0.667 CB 0.870 Z: 8 5.657 1.546 0.763 0.328 0.714 0.286 O 1.326 8 residues pruned to eliminate duplicates Z: 7 5.257 1.919 0.477 0.534 0.833 0.500 CB 0.879 Z: 21 12.500 1.959 0.572 0.307 0.800 0.550 N 1.406 14 residues pruned to eliminate duplicates Z: 11 17.163 2.039 0.304 0.899 1.000 0.900 CB 1.459 11 residues pruned to eliminate duplicates Z: 15 7.974 1.594 0.529 0.420 0.857 0.571 CB 1.109 7 1.706 1.619 0.230 0.304 0.500 0.333 CB 0.870 ? 6 1.860 1.456 0.314 0.363 0.600 0.400 CB 0.839 ? Z: 9 3.349 1.526 0.284 0.781 0.875 0.750 CB 0.539 6 0.913 1.219 0.302 0.325 0.800 0.200 CB 0.390 ? Z: 6 4.634 1.686 0.335 0.376 1.000 0.600 CB 1.051 4 residues pruned to eliminate duplicates Z: 6 2.579 1.341 -0.033 0.807 0.800 0.800 O 0.851 6 residues pruned to eliminate duplicates Z: 15 6.524 1.703 0.532 0.200 0.857 0.643 CB 1.114 12 residues pruned to eliminate duplicates Z: 8 5.721 1.646 0.172 0.492 0.857 0.571 CB 1.318 Z: 11 4.406 1.912 0.222 0.393 0.600 0.400 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 2.821 1.607 0.113 0.331 0.833 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 8 2.136 1.680 0.614 0.225 0.429 0.286 CB 0.959 Z: 7 8.104 2.146 0.292 0.311 1.000 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 8 7.310 1.956 0.739 0.818 0.857 0.857 CB 0.719 8 residues pruned to eliminate duplicates Z: 7 7.023 1.676 0.367 0.702 0.833 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 9 3.241 1.693 0.663 0.230 0.625 0.250 CB 0.893 Z: 10 5.576 1.669 0.316 0.773 1.000 0.556 CB 0.665 10 residues pruned to eliminate duplicates Z: 9 10.082 1.857 0.674 0.746 0.875 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 19 10.707 1.901 0.451 0.369 0.778 0.389 CB 1.353 9 residues pruned to eliminate duplicates Z: 11 8.435 1.661 0.562 0.817 0.900 0.900 CB 0.867 6 1.338 1.807 0.041 0.103 0.600 0.400 CB 0.879 ? Z: 7 3.921 1.694 0.480 0.269 0.667 0.500 CB 1.245 4 residues pruned to eliminate duplicates Z: 6 4.316 1.563 0.384 0.533 0.800 0.600 CB 1.080 Z: 23 25.095 1.871 0.887 0.868 0.864 0.591 CB 1.283 23 residues pruned to eliminate duplicates Z: 7 8.216 1.509 0.542 0.818 1.000 0.667 CB 1.094 Z: 9 4.127 1.482 0.664 0.271 0.750 0.250 CA 1.023 Z: 10 10.138 1.944 0.326 0.846 1.000 0.667 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 2.024 1.388 0.191 0.285 0.800 0.400 CB 0.872 Z: 9 6.656 2.087 0.293 0.222 1.000 0.500 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 2.690 1.547 0.089 0.503 1.000 0.800 CB 0.711 Z: 6 4.158 1.508 -0.029 0.820 1.000 0.800 CB 0.962 Z: 8 4.129 1.467 0.399 0.293 0.714 0.286 O 1.343 Z: 9 4.206 1.721 0.389 0.364 0.625 0.625 N 1.152 9 residues pruned to eliminate duplicates Z: 7 4.324 1.567 1.240 0.271 0.667 0.333 CB 0.978 Z: 6 2.879 2.062 0.376 0.117 0.800 0.200 CB 0.919 Z: 12 6.365 1.583 0.367 0.314 0.818 0.364 N 1.331 12 residues pruned to eliminate duplicates Z: 18 5.238 1.620 0.363 0.395 0.824 0.412 CB 0.781 18 residues pruned to eliminate duplicates Z: 12 8.224 1.661 0.155 0.592 0.909 0.545 CB 1.303 16 residues pruned to eliminate duplicates Z: 11 7.250 1.627 0.162 0.738 1.000 0.600 CB 0.980 9 residues pruned to eliminate duplicates Z: 8 6.398 1.583 0.216 0.632 0.857 0.714 N 1.295 6 residues pruned to eliminate duplicates Z: 6 3.179 1.402 0.172 0.758 1.000 0.600 CB 0.688 6 residues pruned to eliminate duplicates Z: 29 14.029 1.935 0.428 0.507 0.750 0.571 CB 1.271 30 residues pruned to eliminate duplicates Z: 8 2.284 1.524 0.216 0.324 0.857 0.571 CB 0.660 8 residues pruned to eliminate duplicates Z: 11 13.167 1.859 0.324 0.718 1.000 0.800 CB 1.388 11 residues pruned to eliminate duplicates Z: 18 12.361 1.818 0.651 0.543 0.941 0.647 CB 1.018 18 residues pruned to eliminate duplicates Z: 8 5.728 1.647 0.810 0.269 0.714 0.429 C 1.323 Z: 9 4.639 1.598 0.178 0.461 0.875 0.500 CB 1.036 Z: 6 2.302 1.559 0.373 0.279 0.600 0.400 N 1.030 Z: 8 3.461 1.194 0.396 0.445 1.000 0.429 C 0.830 Z: 6 3.085 1.489 0.332 0.273 0.800 0.400 O 1.125 6 residues pruned to eliminate duplicates Z: 10 13.611 1.846 0.380 0.757 1.000 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 2.612 1.550 0.621 0.233 0.500 0.300 CB 0.897 9 residues pruned to eliminate duplicates Z: 6 6.100 1.756 0.054 0.495 1.000 0.600 O 1.482 Z: 6 8.797 1.925 0.916 0.773 1.000 1.000 CB 0.838 Z: 15 7.266 1.557 0.278 0.351 0.929 0.429 CB 1.236 15 residues pruned to eliminate duplicates Z: 6 4.369 1.616 0.128 0.446 1.000 0.400 CB 1.133 Z: 6 4.093 1.540 0.992 0.333 0.800 0.400 N 0.895 Z: 12 15.411 1.818 0.653 0.848 1.000 0.909 CB 1.147 20 residues pruned to eliminate duplicates Z: 6 4.615 1.878 0.000 0.545 0.800 0.600 CB 1.315 Z: 30 14.746 2.051 0.376 0.474 0.759 0.483 CB 1.313 30 residues pruned to eliminate duplicates Z: 10 3.473 1.566 0.079 0.759 1.000 0.667 CB 0.544 Z: 7 8.725 1.878 0.233 0.800 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 5.157 1.578 0.863 0.698 0.800 0.500 CB 0.579 11 residues pruned to eliminate duplicates Z: 14 7.714 1.545 0.476 0.750 0.846 0.462 CB 0.887 12 residues pruned to eliminate duplicates Z: 10 7.986 1.748 1.047 0.357 0.667 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 4.660 1.721 0.515 0.218 0.750 0.125 N 1.173 Z: 10 7.987 1.530 0.336 0.612 1.000 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 4.413 1.635 0.448 0.568 0.800 0.600 CB 0.976 Z: 12 7.382 1.793 0.316 0.849 0.818 0.636 CB 0.854 12 residues pruned to eliminate duplicates Z: 9 5.972 1.761 0.127 0.836 1.000 0.875 CB 0.797 10 residues pruned to eliminate duplicates Z: 7 6.320 1.809 0.876 0.670 1.000 0.667 CB 0.650 9 residues pruned to eliminate duplicates Z: 6 4.707 1.932 0.675 0.834 1.000 1.000 CB 0.488 5 residues pruned to eliminate duplicates Z: 10 5.232 1.886 0.599 0.773 0.889 0.667 CB 0.511 7 residues pruned to eliminate duplicates Z: 16 4.394 1.550 0.247 0.275 0.667 0.400 CB 1.136 15 residues pruned to eliminate duplicates Z: 6 5.005 1.442 0.055 0.820 1.000 0.800 CB 1.115 Z: 6 9.834 1.603 0.720 0.738 1.000 0.600 CB 1.288 Z: 7 11.881 1.758 0.736 0.834 1.000 1.000 CB 1.191 7 residues pruned to eliminate duplicates Z: 16 9.395 1.737 0.497 0.466 0.867 0.467 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 3.958 1.666 0.438 0.453 0.800 0.600 CB 0.969 Z: 6 5.132 1.407 0.445 0.702 1.000 0.400 N 0.939 Z: 6 2.358 1.686 0.194 0.420 0.600 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 14 9.050 1.955 0.372 0.304 0.923 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 10 4.409 1.693 0.521 0.202 0.556 0.333 CB 1.464 Z: 10 4.493 1.415 0.500 0.261 0.889 0.333 N 1.043 Z: 11 6.592 2.028 0.375 0.340 0.700 0.300 N 1.271 11 residues pruned to eliminate duplicates Z: 8 4.305 1.517 0.445 0.488 0.714 0.571 N 1.052 Z: 10 6.161 1.535 0.645 0.315 0.889 0.444 N 1.123 11 residues pruned to eliminate duplicates Z: 8 7.055 1.961 -0.199 0.732 1.000 0.714 CB 1.378 9 residues pruned to eliminate duplicates Z: 8 3.303 1.330 0.292 0.485 0.714 0.571 N 1.032 Z: 27 17.635 1.927 0.517 0.551 0.923 0.615 CB 1.220 25 residues pruned to eliminate duplicates Z: 6 2.130 1.218 0.229 0.291 1.000 0.600 N 0.804 Z: 19 7.227 1.871 0.212 0.237 0.833 0.444 CB 1.223 19 residues pruned to eliminate duplicates 6 1.444 1.195 0.239 0.281 0.600 0.400 O 0.931 ? Z: 7 2.605 1.514 0.125 0.359 0.667 0.500 CB 1.090 Z: 9 4.086 1.770 0.113 0.376 0.750 0.375 CB 1.115 9 residues pruned to eliminate duplicates 6 1.123 1.355 -0.236 0.569 0.800 0.400 CB 0.567 ? Z: 6 2.195 1.966 0.442 0.534 0.800 0.600 CB 0.419 6 residues pruned to eliminate duplicates Z: 6 2.074 1.349 0.062 0.334 0.800 0.800 CB 0.970 Z: 20 17.338 1.933 0.714 0.657 0.895 0.474 CB 1.160 20 residues pruned to eliminate duplicates Z: 12 4.200 1.553 -0.030 0.580 0.818 0.545 CB 0.952 Z: 20 9.859 1.875 0.206 0.456 0.895 0.684 CB 1.169 20 residues pruned to eliminate duplicates Z: 7 4.744 1.963 0.221 0.847 0.833 0.833 CB 0.720 17 residues pruned to eliminate duplicates Z: 8 5.907 1.642 0.490 0.804 1.000 0.714 CB 0.700 Z: 7 2.519 1.591 -0.013 0.475 0.833 0.333 CB 0.806 Using tripeptides from previous cycle as seeds Z: 6 4.696 1.797 0.456 0.446 0.800 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 8 2.730 1.685 0.214 0.157 0.714 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 11 6.366 1.645 0.502 0.222 0.900 0.600 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 7.789 1.504 0.653 0.489 1.000 0.667 O 1.293 7 residues pruned to eliminate duplicates Z: 13 6.038 1.675 0.443 0.173 0.833 0.333 N 1.285 10 residues pruned to eliminate duplicates Z: 9 11.803 1.986 0.432 0.764 1.000 0.875 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 7.914 1.963 0.139 0.755 1.000 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 16 6.193 1.693 0.375 0.434 0.800 0.467 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 9.358 1.821 0.435 0.760 0.889 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 7 12.479 2.040 0.444 0.810 1.000 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 10 8.004 1.803 0.467 0.728 1.000 0.778 CB 0.822 10 residues pruned to eliminate duplicates Z: 11 8.709 1.781 0.501 0.636 0.900 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 18 11.003 1.832 0.508 0.566 0.765 0.529 N 1.185 18 residues pruned to eliminate duplicates Z: 15 8.393 1.744 0.348 0.450 0.786 0.357 N 1.278 13 residues pruned to eliminate duplicates Z: 19 18.212 2.121 0.387 0.799 0.944 0.833 CB 1.189 19 residues pruned to eliminate duplicates Z: 8 7.973 2.029 0.488 0.493 0.714 0.429 N 1.407 8 residues pruned to eliminate duplicates Z: 11 11.477 1.910 0.808 0.411 0.800 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 19 23.929 2.155 0.601 0.735 1.000 0.722 CB 1.324 19 residues pruned to eliminate duplicates Z: 17 14.238 2.022 0.531 0.587 0.750 0.562 CB 1.410 17 residues pruned to eliminate duplicates Z: 14 16.806 2.178 0.645 0.606 0.923 0.308 CB 1.274 14 residues pruned to eliminate duplicates Z: 14 18.874 2.041 0.642 0.760 1.000 0.846 CB 1.239 14 residues pruned to eliminate duplicates Z: 17 15.249 2.099 0.356 0.620 1.000 0.562 CB 1.196 17 residues pruned to eliminate duplicates Z: 14 12.982 2.038 0.580 0.493 0.923 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 18 15.481 2.081 0.569 0.578 0.941 0.529 CB 1.134 18 residues pruned to eliminate duplicates Z: 20 13.819 1.938 0.716 0.520 0.842 0.263 CB 1.110 20 residues pruned to eliminate duplicates Z: 17 20.156 2.189 0.740 0.670 0.938 0.688 CB 1.206 17 residues pruned to eliminate duplicates Z: 14 22.954 2.109 0.806 0.800 1.000 0.846 CB 1.286 14 residues pruned to eliminate duplicates Z: 18 21.446 2.084 0.954 0.628 0.941 0.412 CB 1.202 18 residues pruned to eliminate duplicates Z: 22 19.116 1.904 0.832 0.621 0.857 0.524 CB 1.245 22 residues pruned to eliminate duplicates Z: 6 3.711 1.965 0.608 0.300 0.600 0.200 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 5.435 1.844 0.331 0.671 0.800 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 12 10.114 1.725 0.747 0.614 0.818 0.364 CB 1.110 10 residues pruned to eliminate duplicates Z: 23 15.603 1.759 0.784 0.718 0.864 0.500 CB 1.008 26 residues pruned to eliminate duplicates Z: 9 8.512 1.575 0.938 0.731 1.000 0.625 N 0.801 9 residues pruned to eliminate duplicates Z: 9 9.898 1.682 0.603 0.762 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 8 5.100 1.751 0.191 0.262 1.000 0.143 CB 1.213 8 residues pruned to eliminate duplicates Z: 8 3.865 1.759 0.144 0.231 0.857 0.143 CB 1.159 8 residues pruned to eliminate duplicates Z: 9 3.561 1.637 0.433 0.325 0.750 0.125 CB 0.867 9 residues pruned to eliminate duplicates Z: 6 2.110 1.303 0.359 0.449 0.800 0.400 O 0.702 6 residues pruned to eliminate duplicates Z: 6 2.407 1.147 0.616 0.378 0.800 0.200 O 0.827 6 residues pruned to eliminate duplicates Z: 10 12.000 1.969 0.149 0.729 1.000 0.667 CB 1.440 8 residues pruned to eliminate duplicates Z: 10 6.939 1.839 0.364 0.467 0.778 0.222 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 10.590 1.981 0.289 0.571 0.875 0.375 CB 1.564 9 residues pruned to eliminate duplicates Z: 7 10.116 2.001 0.427 0.770 1.000 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 8.247 1.788 0.293 0.568 0.889 0.333 N 1.251 10 residues pruned to eliminate duplicates Z: 12 10.358 2.014 0.406 0.566 0.909 0.545 CB 1.138 11 residues pruned to eliminate duplicates Z: 7 10.971 2.000 0.271 0.757 1.000 0.333 CB 1.401 7 residues pruned to eliminate duplicates Z: 10 10.697 1.921 0.284 0.644 0.889 0.444 CB 1.422 10 residues pruned to eliminate duplicates Z: 15 11.623 1.959 0.344 0.525 0.857 0.500 CB 1.342 14 residues pruned to eliminate duplicates Z: 15 8.333 1.798 0.339 0.551 0.857 0.643 CB 1.027 15 residues pruned to eliminate duplicates Z: 13 11.419 2.009 0.216 0.530 1.000 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 15 4.302 1.680 0.368 0.134 0.786 0.357 CB 1.005 12 residues pruned to eliminate duplicates Z: 12 8.681 1.747 0.348 0.586 0.909 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 7 3.544 1.633 0.785 0.595 0.667 0.167 CB 0.680 Z: 12 8.394 1.749 0.363 0.779 0.818 0.818 CB 1.015 7 residues pruned to eliminate duplicates Z: 15 11.464 1.765 0.552 0.832 1.000 0.643 CB 0.840 22 residues pruned to eliminate duplicates Z: 13 12.314 1.732 0.483 0.851 1.000 0.750 CB 1.024 15 residues pruned to eliminate duplicates Z: 9 6.523 1.808 0.154 0.450 0.875 0.375 CB 1.329 9 residues pruned to eliminate duplicates Z: 7 5.908 2.023 -0.107 0.588 0.833 0.667 N 1.472 7 residues pruned to eliminate duplicates Z: 8 6.215 1.908 0.302 0.679 0.714 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 5.884 1.798 0.334 0.619 0.875 0.375 CB 0.886 9 residues pruned to eliminate duplicates Z: 17 10.992 1.720 0.412 0.627 0.875 0.500 CB 1.147 13 residues pruned to eliminate duplicates Z: 10 8.925 1.878 0.320 0.790 0.889 0.556 CB 1.046 12 residues pruned to eliminate duplicates Z: 13 12.857 1.719 0.515 0.817 0.917 0.667 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 8.492 1.812 0.256 0.775 0.900 0.600 CB 1.028 11 residues pruned to eliminate duplicates Z: 15 8.836 1.839 0.449 0.662 0.857 0.500 CB 0.889 15 residues pruned to eliminate duplicates Z: 9 2.857 1.555 0.000 0.387 0.875 0.500 CB 0.837 9 residues pruned to eliminate duplicates Z: 7 3.089 1.720 0.023 0.392 0.667 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 5.377 1.620 0.348 0.574 0.875 0.125 CB 0.927 6 residues pruned to eliminate duplicates 6 1.681 1.241 0.029 0.462 0.800 0.000 CB 0.765 ? Z: 6 3.264 1.436 0.272 0.818 0.800 0.800 CB 0.757 6 1.988 1.538 -0.001 0.708 0.800 0.600 CB 0.599 ? Z: 11 9.693 1.682 0.569 0.809 1.000 0.800 CB 0.887 11 residues pruned to eliminate duplicates Z: 15 12.867 1.526 0.761 0.821 0.929 0.857 CB 1.043 13 residues pruned to eliminate duplicates Z: 16 8.911 1.575 0.429 0.832 0.933 0.733 CB 0.822 16 residues pruned to eliminate duplicates Z: 9 8.064 1.668 0.676 0.793 0.750 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 8 5.568 1.477 0.745 0.678 0.714 0.429 CB 0.971 8 residues pruned to eliminate duplicates Z: 9 9.162 1.694 0.618 0.576 1.000 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 5.790 1.608 0.660 0.395 0.700 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 15 6.713 1.626 0.193 0.575 0.714 0.429 CB 1.204 21 residues pruned to eliminate duplicates Z: 14 6.527 1.517 0.561 0.444 0.923 0.385 CB 0.877 14 residues pruned to eliminate duplicates Z: 13 6.299 1.596 0.488 0.727 0.833 0.750 CB 0.749 13 residues pruned to eliminate duplicates Z: 15 11.477 1.634 0.343 0.824 1.000 0.714 CB 1.056 15 residues pruned to eliminate duplicates Z: 15 10.899 1.659 0.331 0.826 1.000 0.643 CB 0.994 15 residues pruned to eliminate duplicates Z: 15 9.298 1.653 0.602 0.613 1.000 0.643 CB 0.844 15 residues pruned to eliminate duplicates Z: 6 4.454 1.532 0.719 0.394 0.800 0.200 CB 1.058 Z: 6 5.917 1.673 0.670 0.391 0.800 0.200 CB 1.329 6 residues pruned to eliminate duplicates Z: 7 8.297 1.661 0.373 0.842 0.833 0.333 N 1.328 Z: 7 3.967 1.685 0.409 0.643 0.667 0.000 CB 0.895 6 residues pruned to eliminate duplicates Z: 6 6.017 1.628 0.421 0.485 1.000 0.200 CA 1.181 6 residues pruned to eliminate duplicates Z: 8 7.311 1.552 0.408 0.543 1.000 0.143 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 8.006 1.560 0.562 0.627 0.875 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 7 6.795 1.503 0.316 0.608 1.000 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 8 6.071 1.544 0.608 0.593 0.857 0.143 CB 0.987 8 residues pruned to eliminate duplicates Z: 10 7.106 1.718 0.538 0.399 0.889 0.333 CB 1.122 7 residues pruned to eliminate duplicates Z: 9 13.308 1.680 0.627 0.842 1.000 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 14.807 1.717 0.643 0.854 1.000 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 12.406 1.781 0.404 0.846 1.000 0.714 O 1.393 8 residues pruned to eliminate duplicates Z: 9 9.190 1.705 0.480 0.689 1.000 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 6.155 1.798 0.503 0.497 0.750 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 2.862 1.391 0.318 0.477 0.800 0.400 O 0.894 6 residues pruned to eliminate duplicates Z: 6 3.006 1.697 0.407 0.170 0.600 0.200 CB 1.400 Z: 9 6.127 1.493 0.867 0.762 1.000 0.500 CB 0.616 6 residues pruned to eliminate duplicates Z: 6 3.251 1.399 1.012 0.746 1.000 0.800 CB 0.415 3 residues pruned to eliminate duplicates Z: 6 2.732 1.518 0.010 0.427 0.800 0.600 CB 1.076 5 residues pruned to eliminate duplicates Z: 7 7.460 1.536 0.833 0.430 1.000 0.500 N 1.164 7 residues pruned to eliminate duplicates Z: 13 6.293 1.702 0.502 0.320 0.833 0.583 CB 1.040 13 residues pruned to eliminate duplicates 7 1.775 1.585 -0.138 0.333 0.833 0.500 CB 0.764 ? Z: 7 5.499 2.087 0.730 0.313 0.667 0.167 N 1.147 7 residues pruned to eliminate duplicates Z: 18 22.507 2.212 0.605 0.576 0.882 0.529 N 1.619 18 residues pruned to eliminate duplicates Z: 15 15.929 2.165 0.700 0.453 0.857 0.429 N 1.416 15 residues pruned to eliminate duplicates Z: 23 10.733 1.962 0.649 0.321 0.727 0.318 N 1.184 23 residues pruned to eliminate duplicates Z: 21 13.560 2.066 0.664 0.337 0.800 0.400 CB 1.318 21 residues pruned to eliminate duplicates Z: 18 25.499 2.212 0.722 0.581 0.941 0.529 CB 1.597 19 residues pruned to eliminate duplicates Z: 9 29.276 2.203 0.977 0.828 1.000 0.625 CB 1.789 9 residues pruned to eliminate duplicates Z: 10 32.006 2.213 1.014 0.821 1.000 0.556 CB 1.812 10 residues pruned to eliminate duplicates Z: 10 28.083 2.183 1.142 0.777 0.889 0.444 CB 1.763 10 residues pruned to eliminate duplicates Z: 9 29.402 2.226 1.279 0.741 1.000 0.500 CB 1.652 9 residues pruned to eliminate duplicates Z: 11 22.198 2.066 0.797 0.821 0.900 0.700 CB 1.590 10 residues pruned to eliminate duplicates Z: 6 12.652 1.835 1.223 0.563 1.000 0.600 CA 1.305 6 residues pruned to eliminate duplicates Z: 8 9.693 1.812 0.324 0.642 1.000 0.714 CA 1.337 8 residues pruned to eliminate duplicates Z: 13 15.487 1.871 0.369 0.877 1.000 0.833 CB 1.268 13 residues pruned to eliminate duplicates Z: 28 11.391 1.884 0.523 0.370 0.704 0.407 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 10.650 2.009 0.232 0.658 1.000 0.667 CB 1.517 7 residues pruned to eliminate duplicates Z: 8 6.381 1.908 0.253 0.427 0.857 0.571 CA 1.269 8 residues pruned to eliminate duplicates Z: 33 23.467 1.962 0.425 0.599 0.938 0.625 CB 1.440 33 residues pruned to eliminate duplicates Z: 16 17.828 1.935 0.411 0.632 1.000 0.600 CA 1.489 16 residues pruned to eliminate duplicates Z: 15 16.221 1.817 0.637 0.726 0.929 0.786 CA 1.280 15 residues pruned to eliminate duplicates Z: 32 20.553 1.956 0.366 0.629 0.935 0.677 CB 1.308 32 residues pruned to eliminate duplicates Z: 8 5.174 1.895 0.328 0.493 0.857 0.286 CB 0.913 Z: 7 10.989 1.868 0.822 0.866 0.833 0.667 N 1.158 14 residues pruned to eliminate duplicates Z: 9 14.954 1.949 0.428 0.862 1.000 0.750 N 1.395 17 residues pruned to eliminate duplicates Z: 29 16.583 2.006 0.448 0.483 0.821 0.679 CB 1.337 29 residues pruned to eliminate duplicates Z: 26 14.435 1.950 0.337 0.543 0.880 0.520 CB 1.207 26 residues pruned to eliminate duplicates Z: 15 7.470 2.012 0.328 0.367 0.714 0.429 CB 1.206 15 residues pruned to eliminate duplicates Z: 29 14.008 1.973 0.333 0.477 0.786 0.500 CB 1.310 26 residues pruned to eliminate duplicates Z: 6 3.710 1.722 0.127 0.211 0.800 0.200 CA 1.502 Z: 9 11.706 2.063 0.423 0.484 0.875 0.625 N 1.637 9 residues pruned to eliminate duplicates Z: 24 14.175 2.028 0.230 0.535 0.913 0.652 CB 1.254 24 residues pruned to eliminate duplicates Z: 25 15.987 1.983 0.592 0.427 0.833 0.458 CB 1.339 25 residues pruned to eliminate duplicates Z: 28 14.600 1.913 0.553 0.444 0.815 0.519 CB 1.230 28 residues pruned to eliminate duplicates Z: 20 16.283 1.903 0.476 0.496 0.895 0.579 N 1.493 20 residues pruned to eliminate duplicates Z: 19 18.816 1.959 0.490 0.576 0.944 0.667 N 1.496 26 residues pruned to eliminate duplicates Z: 7 6.579 1.614 0.259 0.471 1.000 0.833 N 1.360 7 residues pruned to eliminate duplicates Z: 10 7.476 1.796 0.067 0.583 1.000 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 6 4.313 1.814 0.172 0.408 0.800 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 17 6.720 1.780 0.233 0.339 0.812 0.375 CB 1.123 16 residues pruned to eliminate duplicates Z: 7 2.301 1.563 0.372 0.232 0.667 0.333 CB 0.898 7 residues pruned to eliminate duplicates Z: 6 3.149 1.637 0.169 0.305 0.800 0.600 N 1.143 5 residues pruned to eliminate duplicates Z: 8 2.990 1.194 0.363 0.473 0.857 0.571 N 0.833 8 residues pruned to eliminate duplicates Z: 6 11.914 1.701 0.925 0.752 1.000 0.200 CB 1.300 Z: 6 7.898 1.741 0.665 0.655 0.800 0.600 O 1.318 6 residues pruned to eliminate duplicates Z: 6 10.284 1.793 0.597 0.743 1.000 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 3.604 1.386 0.254 0.796 0.800 0.600 O 0.895 6 residues pruned to eliminate duplicates Z: 13 6.935 1.994 0.240 0.469 0.750 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 21 11.409 1.992 0.347 0.433 0.800 0.350 CB 1.274 21 residues pruned to eliminate duplicates Z: 15 8.999 2.039 -0.096 0.630 0.929 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 12 7.126 1.998 0.229 0.535 0.909 0.364 CB 0.930 12 residues pruned to eliminate duplicates Z: 13 11.496 2.071 0.167 0.516 0.917 0.667 CB 1.473 14 residues pruned to eliminate duplicates Z: 11 9.878 2.097 0.127 0.782 1.000 0.500 CB 1.031 11 residues pruned to eliminate duplicates Z: 33 12.205 1.910 0.318 0.454 0.750 0.500 CB 1.198 33 residues pruned to eliminate duplicates Z: 18 14.669 2.002 0.581 0.591 0.824 0.412 N 1.251 18 residues pruned to eliminate duplicates Z: 18 10.540 1.919 0.383 0.493 0.941 0.471 CB 1.031 18 residues pruned to eliminate duplicates Z: 17 19.736 2.111 0.642 0.689 0.938 0.625 CB 1.277 18 residues pruned to eliminate duplicates Z: 16 23.034 2.088 0.539 0.889 0.933 0.667 CB 1.428 17 residues pruned to eliminate duplicates Z: 17 22.983 2.179 0.612 0.869 1.000 0.750 CB 1.195 17 residues pruned to eliminate duplicates Z: 27 17.573 2.138 0.401 0.646 0.808 0.538 CB 1.244 27 residues pruned to eliminate duplicates Z: 29 22.598 2.031 0.556 0.628 0.929 0.536 CB 1.290 33 residues pruned to eliminate duplicates Z: 17 20.407 2.130 0.576 0.827 0.875 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 18 7.431 1.911 0.668 0.340 0.588 0.176 CB 1.144 18 residues pruned to eliminate duplicates Z: 27 9.207 2.012 0.293 0.283 0.769 0.385 CB 1.152 27 residues pruned to eliminate duplicates Z: 31 18.701 2.056 0.373 0.606 0.900 0.567 CB 1.216 31 residues pruned to eliminate duplicates Z: 44 22.259 2.077 0.576 0.494 0.860 0.512 CB 1.212 51 residues pruned to eliminate duplicates Z: 20 15.518 1.907 0.301 0.633 0.947 0.526 CB 1.337 20 residues pruned to eliminate duplicates Z: 30 20.220 2.056 0.513 0.643 0.897 0.448 CB 1.179 30 residues pruned to eliminate duplicates Z: 25 13.511 2.010 0.597 0.334 0.875 0.458 CB 1.178 27 residues pruned to eliminate duplicates Z: 25 12.460 2.071 0.405 0.485 0.750 0.500 CB 1.182 25 residues pruned to eliminate duplicates Z: 27 12.589 1.990 0.229 0.471 0.846 0.500 CB 1.229 27 residues pruned to eliminate duplicates Z: 27 12.194 2.094 0.245 0.433 0.846 0.423 CB 1.161 27 residues pruned to eliminate duplicates Z: 14 5.949 2.062 0.224 0.206 0.692 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 20 9.684 2.076 0.391 0.240 0.842 0.158 CB 1.235 12 residues pruned to eliminate duplicates Z: 15 9.411 2.092 0.486 0.217 0.786 0.357 CB 1.436 15 residues pruned to eliminate duplicates Z: 12 4.953 2.097 0.236 0.151 0.636 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 26 10.064 2.102 0.448 0.325 0.720 0.400 CB 1.114 15 residues pruned to eliminate duplicates Z: 14 13.680 1.958 0.402 0.701 0.846 0.615 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 13.895 1.974 0.302 0.679 0.818 0.636 CB 1.690 13 residues pruned to eliminate duplicates Z: 11 20.533 1.963 0.676 0.875 0.900 0.900 CB 1.595 10 residues pruned to eliminate duplicates Z: 14 17.688 1.988 0.486 0.782 0.923 0.846 CB 1.403 12 residues pruned to eliminate duplicates Z: 11 18.281 1.971 0.445 0.849 1.000 0.900 CB 1.505 11 residues pruned to eliminate duplicates Z: 14 13.697 2.002 0.481 0.665 0.846 0.692 CB 1.300 14 residues pruned to eliminate duplicates Z: 21 16.673 2.216 0.564 0.470 0.800 0.450 CB 1.386 21 residues pruned to eliminate duplicates Z: 7 11.766 2.031 0.571 0.584 0.833 0.500 CB 1.666 7 residues pruned to eliminate duplicates Z: 12 22.441 2.165 0.957 0.706 0.909 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 11 15.184 1.944 0.424 0.758 1.000 0.900 CB 1.379 11 residues pruned to eliminate duplicates Z: 21 18.330 2.248 0.493 0.525 0.850 0.600 CB 1.402 21 residues pruned to eliminate duplicates Z: 13 16.329 2.136 0.375 0.733 1.000 0.833 CB 1.302 13 residues pruned to eliminate duplicates Z: 23 17.518 2.123 0.607 0.451 0.864 0.409 CB 1.334 23 residues pruned to eliminate duplicates Z: 7 3.924 1.774 0.224 0.483 0.833 0.333 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 5.561 1.738 0.427 0.631 0.833 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 4.133 1.748 0.025 0.435 0.833 0.167 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 7.518 1.929 0.531 0.509 0.833 0.833 CB 1.236 5 residues pruned to eliminate duplicates Z: 14 9.054 1.551 0.234 0.675 1.000 0.462 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 10.186 1.715 0.245 0.823 1.000 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 13 7.201 1.555 0.288 0.609 0.833 0.583 CB 1.124 13 residues pruned to eliminate duplicates Z: 10 8.425 1.727 0.226 0.620 0.889 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 14 8.631 1.634 0.408 0.628 0.923 0.692 CB 0.999 14 residues pruned to eliminate duplicates Z: 9 9.430 1.739 0.097 0.854 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 14 6.022 1.595 0.073 0.651 0.846 0.538 CB 1.002 14 residues pruned to eliminate duplicates Z: 9 11.038 1.774 0.243 0.869 1.000 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 19 11.314 1.675 0.172 0.658 0.944 0.500 CB 1.243 22 residues pruned to eliminate duplicates Z: 10 11.331 1.701 0.222 0.819 1.000 0.667 N 1.378 13 residues pruned to eliminate duplicates Z: 16 7.877 1.540 0.376 0.692 0.867 0.667 CB 0.929 14 residues pruned to eliminate duplicates Z: 6 2.582 1.530 -0.027 0.233 1.000 0.200 N 1.059 6 residues pruned to eliminate duplicates Z: 13 5.640 1.652 0.015 0.354 0.833 0.333 N 1.364 13 residues pruned to eliminate duplicates Z: 16 6.889 1.613 0.346 0.357 0.800 0.333 N 1.195 16 residues pruned to eliminate duplicates Z: 13 6.539 1.628 0.238 0.360 0.833 0.250 CB 1.306 13 residues pruned to eliminate duplicates Z: 11 5.928 1.707 0.188 0.359 0.900 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 21 8.900 1.657 0.284 0.519 0.850 0.350 CB 1.080 21 residues pruned to eliminate duplicates Z: 6 2.267 1.497 0.186 0.456 0.800 0.400 CB 0.746 6 residues pruned to eliminate duplicates Z: 15 6.079 1.632 0.072 0.511 0.929 0.214 CB 0.990 15 residues pruned to eliminate duplicates Z: 19 9.666 2.053 0.356 0.302 0.722 0.444 CB 1.414 19 residues pruned to eliminate duplicates Z: 18 12.963 2.062 0.462 0.358 0.824 0.588 CB 1.476 18 residues pruned to eliminate duplicates Z: 20 12.803 1.994 0.426 0.322 0.789 0.316 CB 1.592 20 residues pruned to eliminate duplicates Z: 23 11.957 1.892 0.574 0.270 0.773 0.364 CB 1.438 21 residues pruned to eliminate duplicates Z: 7 3.605 1.421 0.572 0.323 0.833 0.667 CB 0.962 7 residues pruned to eliminate duplicates Z: 20 15.262 2.073 0.475 0.318 0.895 0.368 CB 1.564 20 residues pruned to eliminate duplicates Z: 7 8.471 1.867 0.740 0.403 0.833 0.167 O 1.415 7 residues pruned to eliminate duplicates Z: 18 13.163 2.032 0.361 0.356 0.882 0.412 CB 1.529 18 residues pruned to eliminate duplicates Z: 19 16.848 2.059 0.620 0.382 0.889 0.333 CB 1.519 22 residues pruned to eliminate duplicates Z: 10 10.615 1.525 0.789 0.635 0.889 0.333 CB 1.285 10 residues pruned to eliminate duplicates Z: 20 12.929 2.001 0.337 0.329 0.842 0.368 CB 1.588 17 residues pruned to eliminate duplicates Z: 15 22.847 1.938 0.629 0.881 0.929 0.786 CB 1.509 15 residues pruned to eliminate duplicates Z: 20 15.894 1.971 0.676 0.552 0.737 0.579 CB 1.424 20 residues pruned to eliminate duplicates Z: 16 12.946 1.911 0.647 0.485 0.800 0.467 CB 1.347 16 residues pruned to eliminate duplicates Z: 12 17.292 2.163 0.702 0.612 0.818 0.636 CB 1.557 12 residues pruned to eliminate duplicates Z: 11 20.409 2.171 0.605 0.707 0.900 0.700 CB 1.705 11 residues pruned to eliminate duplicates Z: 12 15.075 2.103 0.721 0.619 0.727 0.545 CB 1.543 12 residues pruned to eliminate duplicates Z: 9 10.305 2.054 0.575 0.408 0.750 0.250 O 1.654 9 residues pruned to eliminate duplicates Z: 14 12.438 1.946 0.562 0.535 0.846 0.308 CB 1.296 13 residues pruned to eliminate duplicates Z: 15 23.287 1.946 0.871 0.807 1.000 0.643 N 1.309 15 residues pruned to eliminate duplicates Z: 11 19.388 2.002 0.633 0.744 1.000 0.400 CB 1.507 11 residues pruned to eliminate duplicates Z: 11 18.488 2.109 0.666 0.632 0.900 0.400 CB 1.634 11 residues pruned to eliminate duplicates Z: 8 7.933 2.075 0.749 0.290 0.857 0.000 CB 1.220 Z: 9 4.562 1.792 -0.034 0.619 0.750 0.750 CB 1.110 9 residues pruned to eliminate duplicates Z: 10 7.104 1.819 0.365 0.493 0.778 0.444 N 1.235 10 residues pruned to eliminate duplicates Z: 8 7.668 1.932 0.452 0.579 0.857 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 14 13.764 1.844 0.489 0.666 0.846 0.615 CB 1.409 14 residues pruned to eliminate duplicates Z: 13 14.149 1.868 0.526 0.759 0.833 0.750 CB 1.366 13 residues pruned to eliminate duplicates Z: 11 11.446 1.838 0.298 0.684 0.800 0.700 N 1.601 21 residues pruned to eliminate duplicates Z: 12 11.676 1.978 0.292 0.689 0.727 0.545 N 1.594 12 residues pruned to eliminate duplicates Z: 17 14.346 1.822 0.528 0.651 0.875 0.750 CB 1.280 17 residues pruned to eliminate duplicates Z: 12 14.544 1.806 0.632 0.752 0.909 0.818 CB 1.307 12 residues pruned to eliminate duplicates Z: 8 7.995 2.016 0.624 0.537 0.571 0.429 CA 1.557 8 residues pruned to eliminate duplicates Z: 9 8.572 1.832 0.847 0.647 0.625 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 8 7.495 1.855 0.457 0.680 0.571 0.429 CB 1.555 8 residues pruned to eliminate duplicates Z: 9 8.941 1.840 0.727 0.668 0.625 0.500 N 1.362 9 residues pruned to eliminate duplicates Z: 8 2.645 1.430 0.142 0.291 0.714 0.429 N 1.083 6 1.928 1.398 0.246 0.227 0.800 0.400 N 0.851 ? Z: 9 9.841 1.856 0.240 0.733 0.875 0.750 N 1.401 15 residues pruned to eliminate duplicates Z: 9 8.732 1.721 0.319 0.785 0.875 0.625 N 1.210 9 residues pruned to eliminate duplicates Z: 13 12.428 1.744 0.457 0.679 1.000 0.583 N 1.198 9 residues pruned to eliminate duplicates Z: 11 10.670 1.687 0.283 0.645 1.000 0.700 O 1.362 12 residues pruned to eliminate duplicates Z: 10 7.525 1.560 0.207 0.870 0.889 0.667 N 1.094 10 residues pruned to eliminate duplicates Z: 14 6.532 1.761 0.125 0.571 0.769 0.615 CB 1.110 12 residues pruned to eliminate duplicates 398 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 9 E: 9 F: 24 G: 16 H: 18 I: 21 J: 15 K: 8 L: 9 M: 12 N: 30 O: 26 P: 6 Q: 19 R: 6 S: 42 T: 9 U: 9 V: 25 W: 20 X: 14 Y: 29 CC for partial structure against native data = 20.02 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.554, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.705, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.705, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.694, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3255 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 666 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.877 2.151 0.638 0.631 0.833 0.667 CB 1.461 B: 7 3.796 2.257 -0.051 0.246 0.667 0.333 N 1.454 C: 15 7.201 1.962 0.523 0.350 0.714 0.500 CB 1.061 D: 11 18.519 2.187 0.531 0.796 1.000 0.800 CB 1.349 E: 11 16.371 2.088 0.606 0.798 0.900 0.600 CB 1.322 F: 6 4.427 1.795 -0.335 0.852 1.000 1.000 O 1.228 G: 14 21.095 2.010 0.443 0.899 1.000 0.769 CB 1.441 H: 6 4.024 1.910 0.299 0.622 0.800 0.800 CB 0.808 I: 9 11.612 2.074 0.358 0.665 0.875 0.625 N 1.429 9 residues pruned to eliminate duplicates J: 10 21.404 2.124 0.693 0.813 1.000 0.889 CB 1.511 10 residues pruned to eliminate duplicates K: 10 19.336 2.065 0.621 0.761 1.000 0.667 CB 1.527 10 residues pruned to eliminate duplicates L: 7 6.952 1.887 0.506 0.300 0.833 0.500 CA 1.497 9 residues pruned to eliminate duplicates M: 12 17.673 2.088 0.460 0.713 0.909 0.455 N 1.586 12 residues pruned to eliminate duplicates N: 6 5.616 1.645 0.557 0.665 0.800 0.400 CB 1.052 O: 11 13.077 1.971 0.905 0.729 0.800 0.800 CB 1.120 11 residues pruned to eliminate duplicates P: 7 4.058 1.623 0.366 0.330 0.833 0.500 N 1.080 Q: 9 6.065 1.807 0.392 0.754 0.750 0.625 CB 0.907 R: 20 21.836 1.843 0.426 0.907 1.000 0.895 CB 1.354 16 residues pruned to eliminate duplicates S: 7 4.933 1.669 0.330 0.354 0.833 0.500 N 1.274 7 residues pruned to eliminate duplicates T: 12 13.816 1.992 0.178 0.909 0.909 0.909 CB 1.386 6 residues pruned to eliminate duplicates U: 7 9.791 1.712 0.671 0.734 1.000 0.833 CA 1.133 V: 11 3.213 1.758 -0.075 0.307 0.700 0.300 CB 1.106 W: 11 4.463 1.769 0.308 0.216 0.700 0.200 CB 1.217 X: 10 13.375 1.890 0.365 0.737 1.000 0.778 CB 1.397 10 residues pruned to eliminate duplicates Y: 13 19.873 2.021 0.408 0.886 1.000 0.833 CA 1.455 Z: 13 8.616 1.947 0.613 0.422 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 9 3.111 1.881 0.658 0.179 0.750 0.500 CB 0.692 Z: 15 21.055 1.995 0.393 0.867 1.000 0.786 N 1.482 14 residues pruned to eliminate duplicates Z: 25 15.843 1.749 0.400 0.747 0.917 0.708 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 7.388 1.620 0.052 0.791 1.000 0.875 O 1.187 9 residues pruned to eliminate duplicates Z: 9 6.059 1.864 0.060 0.536 0.875 0.625 CB 1.197 Z: 9 10.485 1.863 0.420 0.887 1.000 0.875 CB 1.010 Z: 13 21.537 1.990 0.605 0.777 1.000 0.833 CB 1.523 13 residues pruned to eliminate duplicates Z: 19 8.227 1.969 0.203 0.289 0.833 0.444 N 1.246 Z: 7 4.913 1.689 0.129 0.383 1.000 0.500 CB 1.190 Z: 17 13.067 1.982 0.491 0.460 0.812 0.500 N 1.418 11 residues pruned to eliminate duplicates Z: 15 16.763 1.883 0.333 0.801 0.929 0.714 CB 1.478 15 residues pruned to eliminate duplicates Z: 11 10.700 2.036 0.285 0.794 0.800 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 7.260 1.972 0.653 0.544 0.636 0.545 CB 1.011 13 residues pruned to eliminate duplicates Z: 9 3.818 1.838 0.121 0.204 0.750 0.500 CB 1.241 Z: 12 12.221 1.850 0.403 0.876 1.000 0.909 CB 1.032 9 residues pruned to eliminate duplicates Z: 8 7.501 1.927 0.448 0.277 0.857 0.286 O 1.525 8 residues pruned to eliminate duplicates Z: 9 20.467 2.193 0.391 0.888 1.000 1.000 CB 1.709 10 residues pruned to eliminate duplicates Z: 9 3.804 1.724 0.764 0.196 0.750 0.500 CB 0.848 Z: 18 5.692 1.787 0.235 0.289 0.765 0.412 CB 1.036 9 residues pruned to eliminate duplicates Z: 13 21.007 2.127 0.589 0.837 1.000 0.583 CB 1.342 15 residues pruned to eliminate duplicates Z: 7 5.486 1.675 -0.140 0.887 1.000 1.000 CB 1.121 Z: 9 7.791 1.725 0.370 0.513 0.875 0.500 CB 1.315 Z: 7 11.829 1.859 0.529 0.752 1.000 0.833 O 1.358 9 residues pruned to eliminate duplicates Z: 7 8.745 1.564 0.602 0.746 1.000 0.833 CB 1.144 6 residues pruned to eliminate duplicates Z: 13 6.460 1.710 0.080 0.546 0.917 0.583 CB 1.052 13 residues pruned to eliminate duplicates Z: 7 3.451 1.461 0.281 0.521 0.833 0.667 CB 0.885 Z: 8 4.650 1.780 0.323 0.465 1.000 0.714 CB 0.774 Z: 14 16.417 1.802 0.613 0.793 0.846 0.615 CB 1.431 Z: 6 4.210 1.606 0.901 0.802 1.000 0.600 CB 0.474 Z: 7 6.313 1.432 0.493 0.789 1.000 0.833 N 0.936 Z: 20 7.309 1.763 0.223 0.403 0.789 0.579 CB 1.091 19 residues pruned to eliminate duplicates Z: 7 5.807 1.819 0.671 0.338 0.667 0.500 O 1.396 Z: 10 7.782 1.843 0.727 0.848 0.889 0.667 CB 0.680 Z: 9 4.759 2.096 -0.137 0.512 0.875 0.375 CB 1.051 8 residues pruned to eliminate duplicates Z: 16 15.211 1.746 0.173 0.889 1.000 0.867 CB 1.381 16 residues pruned to eliminate duplicates Z: 7 5.387 1.719 0.287 0.683 0.833 0.667 CB 1.009 Z: 13 22.884 2.139 0.686 0.860 1.000 0.583 CB 1.347 12 residues pruned to eliminate duplicates Z: 11 10.257 1.902 0.192 0.853 1.000 0.800 CB 1.057 11 residues pruned to eliminate duplicates Z: 7 5.653 1.889 0.171 0.490 1.000 0.667 N 1.054 7 residues pruned to eliminate duplicates Z: 17 13.468 1.874 0.752 0.760 0.875 0.562 CB 0.930 17 residues pruned to eliminate duplicates Z: 8 10.330 1.764 0.655 0.811 0.857 0.571 N 1.190 Z: 10 6.794 1.752 0.356 0.830 0.778 0.778 CB 0.922 9 residues pruned to eliminate duplicates Z: 12 7.647 1.604 0.571 0.345 0.818 0.455 CB 1.324 9 residues pruned to eliminate duplicates Z: 17 8.637 1.733 0.573 0.289 0.812 0.438 N 1.235 Z: 7 6.647 1.676 0.569 0.455 1.000 0.500 CB 1.081 Z: 7 3.832 1.943 0.324 0.707 0.833 0.333 CB 0.604 7 residues pruned to eliminate duplicates Z: 23 9.715 1.825 0.635 0.238 0.773 0.318 CB 1.217 17 residues pruned to eliminate duplicates Z: 7 9.341 1.848 1.085 0.816 0.833 0.833 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 7.895 1.927 0.377 0.683 0.700 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 2.504 1.611 0.005 0.509 0.667 0.444 CB 0.766 Z: 9 7.359 1.531 0.147 0.821 1.000 0.625 N 1.121 6 residues pruned to eliminate duplicates Z: 7 8.066 1.571 0.429 0.890 1.000 1.000 CB 1.055 Z: 6 3.762 1.441 0.410 0.487 0.800 0.800 CA 1.049 6 residues pruned to eliminate duplicates Z: 6 2.065 1.471 0.223 0.297 0.800 0.400 CB 0.806 Z: 9 6.229 1.600 0.313 0.685 0.750 0.500 N 1.180 9 residues pruned to eliminate duplicates Z: 8 9.785 1.754 0.506 0.850 1.000 0.857 N 1.037 Z: 12 10.368 2.092 0.332 0.289 0.909 0.455 CB 1.564 12 residues pruned to eliminate duplicates Z: 13 5.193 1.605 0.413 0.264 0.750 0.167 N 1.153 Z: 8 3.206 1.461 0.916 0.345 0.571 0.429 CB 0.896 Z: 15 13.186 1.876 0.485 0.682 1.000 0.357 CB 1.070 15 residues pruned to eliminate duplicates Z: 7 7.041 1.686 0.565 0.630 0.833 0.667 CB 1.157 Z: 7 4.441 1.884 0.362 0.626 0.833 0.667 CB 0.752 7 residues pruned to eliminate duplicates Z: 14 8.864 1.787 0.484 0.344 0.769 0.308 CB 1.428 14 residues pruned to eliminate duplicates Z: 10 7.716 1.626 0.521 0.632 0.778 0.667 N 1.182 10 residues pruned to eliminate duplicates Z: 6 4.512 1.651 0.288 0.565 0.800 0.600 CB 1.113 Z: 9 20.946 2.026 0.711 0.806 1.000 0.625 CB 1.636 9 residues pruned to eliminate duplicates Z: 6 8.551 1.728 0.713 0.547 1.000 0.400 CB 1.234 Z: 8 6.775 1.782 0.308 0.564 0.857 0.429 CB 1.205 Z: 7 3.892 1.642 0.493 0.342 0.833 0.500 CB 0.924 Z: 7 6.817 2.000 0.257 0.875 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 17 20.655 2.016 0.491 0.826 0.938 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 8 6.479 1.744 0.238 0.906 1.000 0.857 CB 0.807 8 residues pruned to eliminate duplicates Z: 7 4.485 1.545 0.745 0.626 0.833 0.333 CB 0.724 7 residues pruned to eliminate duplicates 6 1.827 1.576 0.609 0.100 0.800 0.400 CB 0.671 ? Z: 10 7.429 1.849 0.794 0.158 0.778 0.556 CB 1.459 7 residues pruned to eliminate duplicates Z: 20 8.249 1.936 0.250 0.291 0.789 0.474 CB 1.253 20 residues pruned to eliminate duplicates Z: 7 3.357 1.676 1.091 0.792 1.000 0.667 CB 0.303 Z: 8 4.808 1.918 0.401 0.468 0.714 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 15 17.299 1.992 0.359 0.853 0.929 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 6 2.829 1.497 0.542 0.287 0.800 0.600 N 0.871 Z: 18 8.876 1.820 0.620 0.356 0.706 0.353 CB 1.208 15 residues pruned to eliminate duplicates Z: 12 9.164 1.523 0.531 0.771 0.909 0.818 CB 1.025 Z: 14 7.800 1.816 0.428 0.331 0.846 0.462 N 1.186 14 residues pruned to eliminate duplicates Z: 6 3.610 1.496 0.938 0.312 0.800 0.600 CA 0.858 Z: 9 9.926 1.682 1.164 0.821 0.875 0.750 CB 0.834 15 residues pruned to eliminate duplicates Z: 14 13.851 1.849 0.330 0.806 0.923 0.846 CB 1.296 14 residues pruned to eliminate duplicates 7 1.744 1.493 0.250 0.545 0.667 0.500 CB 0.547 ? Z: 7 8.882 1.992 0.318 0.658 0.833 0.833 N 1.431 7 residues pruned to eliminate duplicates Z: 17 8.615 1.641 0.392 0.404 0.812 0.375 N 1.284 9 residues pruned to eliminate duplicates Z: 9 5.330 2.018 -0.139 0.494 0.750 0.625 CB 1.455 7 residues pruned to eliminate duplicates Z: 15 18.201 1.952 0.589 0.845 0.929 0.714 N 1.256 15 residues pruned to eliminate duplicates Z: 9 4.823 1.623 0.629 0.308 0.875 0.375 CB 0.912 Z: 6 3.021 1.639 0.220 0.633 0.800 0.600 CB 0.745 Z: 6 6.350 1.678 0.750 0.459 0.800 0.400 O 1.260 Z: 6 2.248 1.309 0.204 0.357 0.800 0.600 O 0.931 Z: 8 2.799 1.539 0.504 0.326 0.714 0.571 N 0.775 7 residues pruned to eliminate duplicates Z: 14 8.097 1.695 0.284 0.400 0.923 0.308 O 1.242 14 residues pruned to eliminate duplicates Z: 8 7.733 1.784 0.803 0.452 0.857 0.714 CB 1.114 Z: 9 5.832 1.908 -0.021 0.605 0.875 0.375 CB 1.141 Z: 7 5.423 1.824 0.474 0.766 0.833 0.667 CB 0.781 7 residues pruned to eliminate duplicates Z: 7 3.180 1.481 0.525 0.247 0.667 0.500 O 1.155 Z: 11 9.526 1.668 0.253 0.819 1.000 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 6 10.286 2.035 0.514 0.573 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 2.899 1.304 -0.015 0.473 1.000 0.600 N 1.038 Z: 8 7.189 1.735 0.350 0.825 0.857 0.571 CB 1.022 Z: 8 15.866 1.815 1.119 0.788 1.000 0.571 CB 1.210 16 residues pruned to eliminate duplicates Z: 9 7.844 1.943 0.049 0.875 1.000 0.875 CB 0.989 11 residues pruned to eliminate duplicates Z: 10 5.409 1.704 -0.045 0.528 1.000 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 8 13.666 1.816 0.789 0.840 1.000 1.000 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 4.958 1.709 0.337 0.266 0.778 0.333 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 12.705 1.995 0.607 0.622 0.857 0.714 N 1.558 8 residues pruned to eliminate duplicates Z: 9 19.611 2.041 0.914 0.718 1.000 0.875 CB 1.458 9 residues pruned to eliminate duplicates Z: 9 4.103 1.637 0.457 0.361 0.625 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 6.454 2.111 0.030 0.620 0.778 0.667 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 6.584 1.889 -0.094 0.760 1.000 0.800 CB 1.365 9 residues pruned to eliminate duplicates Z: 10 5.225 1.679 0.709 0.269 0.778 0.444 CB 1.015 Z: 10 13.444 1.811 0.284 0.725 1.000 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 11 8.956 1.641 0.297 0.798 1.000 0.500 N 1.026 11 residues pruned to eliminate duplicates Z: 7 6.730 1.781 0.589 0.628 0.667 0.167 CB 1.291 6 residues pruned to eliminate duplicates Z: 7 4.258 1.695 0.332 0.791 0.667 0.667 CB 0.895 7 residues pruned to eliminate duplicates Z: 7 4.520 1.329 0.315 0.759 0.833 0.667 N 1.006 6 residues pruned to eliminate duplicates Z: 7 4.760 1.450 0.551 0.872 1.000 0.833 CB 0.630 Z: 11 6.700 1.504 0.610 0.511 0.900 0.500 CB 0.962 Z: 7 2.206 1.534 0.490 0.264 0.667 0.500 CB 0.773 Z: 12 15.536 1.873 0.544 0.870 1.000 1.000 CB 1.182 12 residues pruned to eliminate duplicates Z: 10 24.549 2.152 0.778 0.756 1.000 0.667 CB 1.702 10 residues pruned to eliminate duplicates Z: 11 4.977 1.703 0.447 0.245 0.700 0.600 N 1.224 Z: 8 6.531 1.663 0.280 0.662 0.857 0.857 CB 1.164 Z: 7 5.900 1.681 0.393 0.545 0.833 0.500 CA 1.181 Z: 6 8.793 1.805 0.950 0.443 1.000 0.800 CA 1.186 7 residues pruned to eliminate duplicates Z: 19 4.392 1.733 0.110 0.330 0.667 0.389 CB 0.973 19 residues pruned to eliminate duplicates Z: 9 2.024 1.380 -0.150 0.253 0.750 0.375 CB 1.080 Z: 12 6.956 1.549 0.382 0.447 1.000 0.455 CB 1.035 11 residues pruned to eliminate duplicates Z: 6 3.121 1.725 0.960 0.339 0.600 0.400 CB 0.820 Z: 10 5.362 1.557 0.406 0.386 0.778 0.333 N 1.185 10 residues pruned to eliminate duplicates Z: 6 2.936 1.268 0.962 0.530 0.800 0.400 CB 0.641 Z: 7 3.984 1.646 0.408 0.526 0.667 0.667 CB 1.026 Z: 9 4.102 1.832 0.266 0.437 1.000 0.750 CB 0.667 Z: 10 7.318 1.763 0.521 0.432 0.889 0.556 CB 1.098 6 residues pruned to eliminate duplicates Z: 19 7.378 1.736 0.119 0.407 0.778 0.500 CB 1.269 20 residues pruned to eliminate duplicates Z: 11 12.979 2.017 0.531 0.720 0.800 0.400 CB 1.362 11 residues pruned to eliminate duplicates Z: 6 4.128 1.797 0.473 0.481 0.800 0.400 CB 0.889 Z: 8 5.860 1.735 0.133 0.587 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 20 22.872 1.881 0.678 0.788 1.000 0.579 CB 1.291 20 residues pruned to eliminate duplicates Z: 6 5.027 1.918 0.139 0.802 1.000 0.800 CB 0.790 Z: 6 4.192 1.741 0.199 0.834 1.000 0.800 CB 0.673 6 residues pruned to eliminate duplicates Z: 8 3.405 1.662 0.655 0.224 0.714 0.286 N 0.906 Z: 7 5.206 1.520 0.762 0.353 0.667 0.333 O 1.395 Z: 11 10.061 1.670 0.475 0.732 1.000 0.700 CB 1.049 Z: 11 6.188 1.779 0.318 0.333 0.900 0.600 N 1.114 11 residues pruned to eliminate duplicates Z: 7 3.740 1.785 0.476 0.429 1.000 0.833 CB 0.624 7 residues pruned to eliminate duplicates Z: 21 11.562 1.878 0.614 0.384 0.750 0.500 CB 1.286 17 residues pruned to eliminate duplicates Z: 6 4.659 1.163 0.713 0.706 1.000 0.600 O 0.867 Z: 18 7.381 1.975 0.500 0.197 0.706 0.412 CB 1.228 28 residues pruned to eliminate duplicates Z: 10 2.476 1.722 0.519 0.773 1.000 0.667 CB 0.248 10 residues pruned to eliminate duplicates 6 1.528 1.577 0.515 0.393 0.600 0.600 CB 0.534 ? Z: 6 4.970 1.570 0.328 0.588 1.000 0.600 CB 0.980 Z: 14 22.229 2.059 0.660 0.824 1.000 0.846 CB 1.362 11 residues pruned to eliminate duplicates Z: 7 2.381 1.345 0.569 0.600 0.833 0.667 N 0.502 Z: 12 7.245 1.687 0.287 0.328 0.909 0.273 N 1.337 14 residues pruned to eliminate duplicates Z: 8 2.067 1.512 -0.225 0.773 0.857 0.571 CB 0.611 Z: 11 4.735 1.727 0.469 0.461 0.800 0.600 CB 0.768 11 residues pruned to eliminate duplicates Z: 26 12.834 1.899 0.481 0.511 0.840 0.560 CB 1.075 20 residues pruned to eliminate duplicates Z: 9 6.238 1.464 0.687 0.569 0.875 0.375 N 0.954 Z: 7 2.334 1.712 0.082 0.364 0.833 0.333 CB 0.714 Z: 7 2.758 1.572 0.202 0.384 0.833 0.667 CB 0.809 Z: 12 8.159 1.841 0.308 0.801 0.909 0.545 CB 0.863 12 residues pruned to eliminate duplicates Z: 8 3.849 1.508 0.974 0.582 0.857 0.571 CB 0.527 Z: 7 3.046 1.457 0.273 0.393 0.667 0.500 CB 1.126 Z: 6 2.297 1.371 0.570 0.365 0.600 0.600 CB 0.919 Z: 6 2.539 1.488 0.279 0.355 0.800 0.400 N 0.872 Z: 6 5.794 1.255 0.854 0.617 1.000 0.600 N 0.997 Z: 7 4.247 1.930 0.230 0.537 0.833 0.667 CB 0.846 Z: 8 2.919 1.614 0.090 0.318 0.714 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 4.321 1.776 0.720 0.267 0.833 0.500 CB 0.903 Z: 11 5.551 1.571 0.199 0.843 0.900 0.900 CB 0.771 Z: 7 2.383 1.750 0.383 0.139 0.667 0.333 CB 0.943 Z: 7 2.586 1.705 0.237 0.682 0.667 0.667 CB 0.635 Z: 11 7.909 1.663 0.422 0.776 0.900 0.700 CB 0.921 11 residues pruned to eliminate duplicates Z: 6 4.295 1.684 0.296 0.488 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 7 3.817 1.578 0.122 0.352 0.833 0.667 CB 1.239 Z: 9 3.229 1.546 -0.053 0.486 0.875 0.625 CB 0.903 9 residues pruned to eliminate duplicates Z: 20 6.358 1.695 0.405 0.239 0.737 0.263 N 1.124 19 residues pruned to eliminate duplicates Z: 7 7.877 1.844 0.289 0.683 1.000 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 4.801 1.941 0.291 0.364 0.667 0.333 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 2.646 1.903 -0.157 0.387 0.667 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 9 3.171 1.642 0.303 0.189 0.750 0.375 N 1.014 9 residues pruned to eliminate duplicates Z: 28 10.768 1.834 0.498 0.313 0.778 0.370 CB 1.193 26 residues pruned to eliminate duplicates Z: 6 3.717 1.910 1.088 0.328 0.400 0.400 CB 1.258 Z: 6 3.558 1.315 0.362 0.539 0.800 0.600 C 1.069 Z: 16 19.418 1.895 0.759 0.801 0.933 0.600 CB 1.239 20 residues pruned to eliminate duplicates Z: 8 2.688 1.532 0.553 0.243 0.714 0.571 CB 0.804 Z: 8 4.589 1.350 0.709 0.345 0.857 0.571 CB 1.037 Z: 6 4.351 1.680 0.260 0.308 0.800 0.400 CB 1.422 Z: 14 9.390 1.764 0.449 0.316 0.923 0.308 O 1.352 14 residues pruned to eliminate duplicates Z: 8 2.747 1.527 -0.075 0.497 0.714 0.429 C 1.032 6 residues pruned to eliminate duplicates Z: 6 2.907 1.214 0.141 0.628 0.800 0.600 CB 1.040 Z: 8 5.237 1.773 0.417 0.838 1.000 0.857 CB 0.589 8 residues pruned to eliminate duplicates Z: 21 6.685 2.007 0.263 0.260 0.800 0.200 CB 0.970 22 residues pruned to eliminate duplicates Z: 22 11.871 2.020 0.277 0.447 0.762 0.619 CB 1.392 22 residues pruned to eliminate duplicates Z: 6 8.212 1.562 0.858 0.819 1.000 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 7 3.470 1.577 0.432 0.439 0.667 0.500 N 1.002 7 residues pruned to eliminate duplicates Z: 17 13.365 1.903 0.673 0.518 0.875 0.562 CB 1.178 17 residues pruned to eliminate duplicates Z: 11 9.515 1.882 0.390 0.492 0.800 0.200 CB 1.450 11 residues pruned to eliminate duplicates Z: 6 2.757 1.329 0.481 0.337 0.800 0.800 O 0.936 Z: 7 4.715 1.326 0.981 0.678 0.667 0.333 CB 0.933 Z: 19 6.873 1.884 0.292 0.336 0.778 0.444 CB 1.023 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.870 1.803 0.582 0.485 1.000 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 6 3.405 1.645 0.376 0.465 1.000 0.400 CB 0.697 6 residues pruned to eliminate duplicates Z: 9 3.579 1.744 0.252 0.301 1.000 0.500 CB 0.723 9 residues pruned to eliminate duplicates Z: 8 2.948 1.669 0.570 0.255 0.857 0.571 CB 0.657 8 residues pruned to eliminate duplicates Z: 8 5.257 1.763 0.289 0.469 0.857 0.429 CB 1.053 Z: 6 3.819 1.568 0.522 0.307 0.800 0.400 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 2.903 1.676 0.752 0.390 0.400 0.000 CB 1.241 6 residues pruned to eliminate duplicates Z: 12 6.104 1.822 0.293 0.280 0.727 0.182 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 7.092 1.707 0.286 0.730 1.000 0.714 CB 0.992 8 residues pruned to eliminate duplicates Z: 9 9.198 1.889 0.293 0.649 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 11.115 1.792 0.196 0.837 1.000 0.750 CB 1.372 8 residues pruned to eliminate duplicates Z: 9 6.770 1.856 0.258 0.682 0.875 0.625 CB 0.991 9 residues pruned to eliminate duplicates Z: 8 5.258 1.641 0.496 0.683 0.714 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 11 7.681 1.721 0.304 0.571 0.900 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 12 14.528 1.934 0.448 0.799 1.000 0.818 CB 1.205 12 residues pruned to eliminate duplicates Z: 6 8.765 1.925 0.637 0.474 1.000 0.600 CA 1.278 6 residues pruned to eliminate duplicates Z: 13 16.530 2.005 0.557 0.489 1.000 0.417 CB 1.545 13 residues pruned to eliminate duplicates Z: 13 11.548 2.046 0.239 0.702 0.750 0.500 CB 1.459 13 residues pruned to eliminate duplicates Z: 18 14.070 1.884 0.435 0.596 0.941 0.529 CB 1.224 25 residues pruned to eliminate duplicates Z: 14 15.715 1.939 0.769 0.601 0.769 0.462 CB 1.500 14 residues pruned to eliminate duplicates Z: 11 6.613 1.866 0.463 0.546 0.700 0.300 N 1.046 11 residues pruned to eliminate duplicates Z: 13 7.309 1.665 0.792 0.582 0.833 0.500 CB 0.784 13 residues pruned to eliminate duplicates Z: 18 14.100 2.016 0.636 0.590 0.882 0.588 CB 1.078 20 residues pruned to eliminate duplicates Z: 20 23.485 1.898 0.630 0.915 1.000 0.421 CB 1.231 20 residues pruned to eliminate duplicates Z: 11 18.682 2.014 0.833 0.836 1.000 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 15 14.032 1.856 0.751 0.685 0.786 0.357 N 1.240 15 residues pruned to eliminate duplicates Z: 10 6.970 1.948 0.746 0.522 0.667 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 10 7.639 2.045 0.426 0.659 0.778 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 18 12.750 1.985 0.756 0.564 0.824 0.588 CB 1.012 18 residues pruned to eliminate duplicates 6 1.305 1.492 1.045 0.609 0.600 0.400 CB 0.287 ? Z: 13 5.733 1.803 0.354 0.554 0.750 0.500 CB 0.857 13 residues pruned to eliminate duplicates Z: 9 6.596 1.743 0.622 0.649 0.875 0.625 CB 0.821 5 residues pruned to eliminate duplicates Z: 22 25.814 1.891 0.787 0.806 1.000 0.619 CB 1.276 22 residues pruned to eliminate duplicates Z: 7 10.052 1.851 0.917 0.791 1.000 0.500 CB 0.896 9 residues pruned to eliminate duplicates Z: 18 18.533 1.842 0.884 0.794 0.941 0.353 CB 1.064 16 residues pruned to eliminate duplicates Z: 9 7.285 1.634 0.760 0.676 0.875 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 6 4.258 1.373 0.440 0.391 1.000 0.600 O 1.082 6 residues pruned to eliminate duplicates Z: 6 4.752 1.687 0.419 0.282 0.800 0.800 CA 1.419 6 residues pruned to eliminate duplicates Z: 15 10.547 1.763 0.370 0.527 0.929 0.286 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 11.323 1.956 0.059 0.739 1.000 0.778 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 7.416 1.686 0.291 0.600 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 7.617 1.904 0.065 0.713 0.875 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 10 9.363 1.770 0.305 0.616 0.889 0.333 CA 1.362 10 residues pruned to eliminate duplicates Z: 16 9.928 1.856 0.193 0.495 0.933 0.333 CB 1.247 11 residues pruned to eliminate duplicates Z: 7 9.599 1.938 0.223 0.734 1.000 0.500 N 1.341 7 residues pruned to eliminate duplicates Z: 6 6.960 2.069 0.085 0.731 0.800 0.600 CB 1.408 6 residues pruned to eliminate duplicates Z: 19 8.806 1.813 0.424 0.440 0.778 0.333 CB 1.101 15 residues pruned to eliminate duplicates Z: 6 5.484 2.019 0.108 0.616 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 17 5.280 1.790 0.473 0.244 0.750 0.125 CB 0.897 17 residues pruned to eliminate duplicates Z: 13 7.935 1.967 0.195 0.555 1.000 0.500 CB 0.924 13 residues pruned to eliminate duplicates Z: 17 8.972 1.855 0.264 0.493 0.938 0.438 CB 1.028 17 residues pruned to eliminate duplicates 6 1.614 1.635 0.120 0.360 0.600 0.200 CB 0.764 ? Z: 6 2.775 1.562 0.222 0.484 0.800 0.200 CB 0.826 6 residues pruned to eliminate duplicates Z: 8 2.352 1.799 0.550 0.261 0.714 0.143 CB 0.586 8 residues pruned to eliminate duplicates Z: 12 12.605 1.831 0.604 0.749 1.000 0.818 CB 1.035 5 residues pruned to eliminate duplicates Z: 6 6.147 1.566 0.682 0.664 0.800 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 10 7.541 1.619 0.498 0.713 0.778 0.444 N 1.099 10 residues pruned to eliminate duplicates Z: 12 11.008 1.820 0.360 0.819 1.000 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 13 8.113 1.706 0.315 0.679 0.917 0.667 CB 0.965 13 residues pruned to eliminate duplicates Z: 6 5.547 1.983 0.024 0.643 0.800 0.600 N 1.336 6 residues pruned to eliminate duplicates Z: 6 4.449 2.025 -0.038 0.563 0.800 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 9 6.289 1.807 0.192 0.590 0.875 0.500 N 1.083 9 residues pruned to eliminate duplicates Z: 8 6.852 1.875 0.355 0.752 1.000 0.714 CB 0.814 8 residues pruned to eliminate duplicates Z: 14 5.698 1.727 0.353 0.527 0.769 0.538 CB 0.856 14 residues pruned to eliminate duplicates Z: 16 10.046 1.742 0.605 0.608 0.933 0.467 CB 0.897 15 residues pruned to eliminate duplicates Z: 11 11.249 1.892 0.230 0.847 1.000 0.900 CB 1.135 11 residues pruned to eliminate duplicates Z: 11 11.190 1.930 0.281 0.830 1.000 0.700 CB 1.077 13 residues pruned to eliminate duplicates Z: 11 9.683 1.920 0.200 0.837 0.900 0.700 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 2.188 1.610 0.168 0.344 0.800 0.200 CB 0.770 Z: 16 6.404 1.746 0.269 0.556 0.733 0.400 CB 0.964 16 residues pruned to eliminate duplicates Z: 10 3.520 1.606 0.639 0.393 0.556 0.333 CB 0.898 11 residues pruned to eliminate duplicates Z: 15 11.367 1.552 0.578 0.798 0.929 0.714 CB 1.029 11 residues pruned to eliminate duplicates Z: 10 8.169 1.709 0.347 0.684 0.889 0.667 CB 1.124 12 residues pruned to eliminate duplicates Z: 13 10.866 1.694 0.388 0.868 1.000 0.833 CB 0.975 13 residues pruned to eliminate duplicates Z: 11 9.190 1.812 0.275 0.843 1.000 0.900 CB 0.936 11 residues pruned to eliminate duplicates Z: 10 7.438 1.728 0.693 0.442 0.778 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 11 9.173 1.734 0.458 0.785 0.800 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 8.194 1.657 0.258 0.582 1.000 0.600 CB 1.149 11 residues pruned to eliminate duplicates Z: 12 7.994 1.628 0.371 0.727 0.909 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 13 8.555 1.637 0.533 0.731 0.833 0.667 CB 0.959 13 residues pruned to eliminate duplicates Z: 12 8.289 1.750 0.519 0.695 0.909 0.818 CB 0.866 11 residues pruned to eliminate duplicates Z: 9 7.104 1.670 0.650 0.768 0.875 0.750 CB 0.822 9 residues pruned to eliminate duplicates Z: 15 10.115 1.658 0.457 0.819 0.929 0.786 CB 0.914 15 residues pruned to eliminate duplicates Z: 16 11.092 1.619 0.530 0.793 0.867 0.600 CB 1.032 15 residues pruned to eliminate duplicates Z: 7 5.896 1.539 0.631 0.572 1.000 0.000 CB 0.895 6 residues pruned to eliminate duplicates Z: 8 8.576 1.626 0.856 0.564 0.857 0.286 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 2.430 1.643 -0.050 0.400 0.600 0.200 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 3.526 1.468 0.603 0.442 0.857 0.286 CB 0.701 8 residues pruned to eliminate duplicates Z: 9 8.579 1.578 0.529 0.666 1.000 0.875 N 1.079 9 residues pruned to eliminate duplicates Z: 11 7.806 1.541 0.466 0.493 1.000 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 10 5.378 1.526 0.402 0.473 0.778 0.333 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 7.015 1.816 0.332 0.503 1.000 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 8 5.628 1.718 0.506 0.600 1.000 0.429 CB 0.747 9 residues pruned to eliminate duplicates Z: 8 8.909 1.765 0.335 0.789 0.857 0.571 CB 1.294 7 residues pruned to eliminate duplicates Z: 7 11.513 1.850 0.498 0.787 1.000 0.667 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 9.013 1.841 0.392 0.698 1.000 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 7 6.523 1.794 0.388 0.594 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 5.368 1.534 0.215 0.663 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 3.600 1.704 0.368 0.537 0.800 0.600 CB 0.833 7 residues pruned to eliminate duplicates Z: 8 4.370 1.584 0.645 0.746 1.000 0.143 CB 0.509 4 residues pruned to eliminate duplicates Z: 7 5.241 1.745 0.410 0.737 0.833 0.333 CB 0.844 7 residues pruned to eliminate duplicates Z: 9 6.099 1.611 0.484 0.601 0.875 0.500 CB 0.936 8 residues pruned to eliminate duplicates Z: 11 7.432 1.587 0.534 0.799 1.000 1.000 CB 0.743 9 residues pruned to eliminate duplicates Z: 11 8.201 1.553 0.572 0.742 1.000 0.700 CB 0.855 13 residues pruned to eliminate duplicates Z: 11 6.603 1.523 0.496 0.781 0.900 0.600 CB 0.795 11 residues pruned to eliminate duplicates Z: 12 6.198 1.855 0.470 0.217 0.818 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 16 5.943 1.957 0.196 0.228 0.667 0.200 N 1.351 16 residues pruned to eliminate duplicates Z: 18 8.831 1.935 0.321 0.354 0.824 0.353 N 1.191 18 residues pruned to eliminate duplicates Z: 10 3.944 1.899 -0.123 0.276 0.889 0.333 CB 1.145 10 residues pruned to eliminate duplicates Z: 12 4.672 1.737 0.340 0.234 0.727 0.545 N 1.134 12 residues pruned to eliminate duplicates Z: 10 4.025 1.763 0.251 0.230 0.778 0.444 CB 1.071 13 residues pruned to eliminate duplicates Z: 8 4.111 1.498 0.654 0.406 0.857 0.571 CB 0.807 8 residues pruned to eliminate duplicates Z: 21 7.779 1.884 0.262 0.268 0.850 0.300 CB 1.120 19 residues pruned to eliminate duplicates Z: 8 8.978 1.881 1.106 0.361 0.857 0.286 N 1.161 Z: 12 33.460 2.385 0.804 0.749 1.000 0.727 N 1.877 16 residues pruned to eliminate duplicates Z: 13 22.010 2.068 0.804 0.626 0.917 0.667 CA 1.651 13 residues pruned to eliminate duplicates Z: 14 34.164 2.326 0.996 0.711 1.000 0.692 N 1.685 14 residues pruned to eliminate duplicates Z: 11 20.819 2.131 0.860 0.761 0.800 0.400 CB 1.647 11 residues pruned to eliminate duplicates Z: 17 29.079 2.219 0.997 0.606 0.938 0.438 CB 1.582 17 residues pruned to eliminate duplicates Z: 12 28.301 2.054 1.143 0.747 1.000 0.455 CA 1.554 12 residues pruned to eliminate duplicates Z: 14 30.466 2.348 1.142 0.662 0.923 0.615 N 1.566 14 residues pruned to eliminate duplicates Z: 11 18.832 2.148 0.906 0.775 0.900 0.800 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 30.712 2.245 0.997 0.806 1.000 0.625 CB 1.854 9 residues pruned to eliminate duplicates Z: 27 11.917 2.001 0.502 0.241 0.885 0.500 N 1.186 27 residues pruned to eliminate duplicates Z: 8 10.115 1.830 1.036 0.384 0.857 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 7 5.633 1.885 0.290 0.426 1.000 0.000 CB 1.021 7 residues pruned to eliminate duplicates Z: 7 4.224 1.683 0.396 0.417 0.833 0.167 CB 0.960 Z: 9 11.221 1.968 0.390 0.572 1.000 0.750 CA 1.353 7 residues pruned to eliminate duplicates Z: 7 7.716 1.807 0.237 0.658 1.000 0.667 CA 1.217 7 residues pruned to eliminate duplicates Z: 24 9.094 1.805 0.195 0.344 0.783 0.522 CB 1.331 25 residues pruned to eliminate duplicates Z: 7 9.354 1.841 0.329 0.623 1.000 0.667 CA 1.389 7 residues pruned to eliminate duplicates Z: 28 15.499 2.005 0.268 0.531 0.815 0.667 CB 1.397 29 residues pruned to eliminate duplicates Z: 13 11.434 1.856 0.325 0.726 0.917 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 31 14.432 1.817 0.342 0.532 0.867 0.600 CB 1.208 31 residues pruned to eliminate duplicates Z: 24 16.411 1.994 0.471 0.569 0.913 0.696 CB 1.195 24 residues pruned to eliminate duplicates Z: 25 13.654 1.914 0.263 0.536 0.875 0.625 CB 1.272 25 residues pruned to eliminate duplicates Z: 8 9.876 1.994 0.609 0.725 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 7 7.567 2.007 0.499 0.808 1.000 0.667 CB 0.785 7 residues pruned to eliminate duplicates Z: 8 5.284 2.083 0.082 0.475 0.714 0.429 CB 1.273 8 residues pruned to eliminate duplicates Z: 14 7.846 2.003 0.288 0.452 0.769 0.538 CB 1.151 14 residues pruned to eliminate duplicates Z: 7 9.451 1.973 0.678 0.774 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 19 9.142 2.027 0.337 0.354 0.722 0.556 CB 1.289 19 residues pruned to eliminate duplicates Z: 14 10.685 2.083 0.279 0.389 0.923 0.154 CB 1.356 14 residues pruned to eliminate duplicates Z: 24 11.468 1.969 0.258 0.528 0.826 0.522 CB 1.137 24 residues pruned to eliminate duplicates Z: 8 7.458 1.575 0.430 0.523 1.000 0.714 CB 1.223 7 residues pruned to eliminate duplicates Z: 6 5.457 1.741 0.210 0.550 1.000 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 10 5.186 1.783 0.187 0.430 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 7 3.849 1.900 0.321 0.375 0.667 0.500 CB 1.073 9 residues pruned to eliminate duplicates Z: 6 2.150 1.742 0.455 0.100 0.600 0.200 CB 1.054 6 residues pruned to eliminate duplicates Z: 11 3.135 1.795 0.106 0.257 0.500 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 3.925 1.846 0.172 0.223 0.714 0.429 CB 1.327 7 residues pruned to eliminate duplicates Z: 7 9.318 1.689 0.732 0.772 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 13.345 1.900 0.848 0.719 1.000 0.400 CB 1.394 7 residues pruned to eliminate duplicates Z: 6 8.920 1.872 0.601 0.687 0.800 0.400 CB 1.402 6 residues pruned to eliminate duplicates Z: 14 15.970 2.083 0.529 0.736 0.923 0.846 CB 1.219 14 residues pruned to eliminate duplicates Z: 28 16.778 2.126 0.479 0.441 0.852 0.519 CB 1.280 46 residues pruned to eliminate duplicates Z: 12 15.234 2.101 0.571 0.659 0.909 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 29 12.741 1.980 0.526 0.260 0.821 0.393 CB 1.277 33 residues pruned to eliminate duplicates Z: 7 4.892 1.293 0.777 0.668 0.833 0.167 O 0.893 7 residues pruned to eliminate duplicates Z: 27 13.090 2.027 0.163 0.412 0.923 0.346 CB 1.293 27 residues pruned to eliminate duplicates Z: 16 7.385 1.878 0.160 0.372 0.867 0.333 CB 1.158 16 residues pruned to eliminate duplicates Z: 18 13.061 2.057 0.212 0.563 0.882 0.647 CB 1.353 18 residues pruned to eliminate duplicates Z: 41 13.045 2.034 0.331 0.373 0.750 0.400 CB 1.164 35 residues pruned to eliminate duplicates Z: 9 7.637 1.916 0.328 0.773 0.875 0.500 CB 0.953 9 residues pruned to eliminate duplicates Z: 20 9.596 1.900 0.287 0.456 0.947 0.526 CB 0.995 20 residues pruned to eliminate duplicates Z: 22 8.657 1.921 0.226 0.375 0.857 0.476 CB 1.069 29 residues pruned to eliminate duplicates Z: 19 9.627 1.971 0.112 0.421 1.000 0.611 CB 1.124 19 residues pruned to eliminate duplicates Z: 21 17.116 2.142 0.340 0.676 0.950 0.650 CB 1.193 21 residues pruned to eliminate duplicates Z: 24 15.493 1.920 0.387 0.458 0.913 0.565 N 1.387 24 residues pruned to eliminate duplicates Z: 10 14.835 2.171 0.691 0.707 0.778 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 34 18.483 2.106 0.487 0.464 0.788 0.424 CB 1.352 25 residues pruned to eliminate duplicates Z: 18 24.347 1.909 0.830 0.852 0.882 0.412 CB 1.418 14 residues pruned to eliminate duplicates Z: 17 19.897 2.097 0.492 0.836 0.875 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 33 13.408 1.979 0.450 0.337 0.875 0.344 CB 1.128 33 residues pruned to eliminate duplicates Z: 27 13.046 2.001 0.483 0.359 0.885 0.385 CB 1.135 27 residues pruned to eliminate duplicates Z: 21 14.902 2.184 0.331 0.533 0.850 0.500 CB 1.305 21 residues pruned to eliminate duplicates Z: 6 2.806 1.784 0.603 0.297 0.600 0.400 CB 0.917 6 residues pruned to eliminate duplicates Z: 29 12.749 2.007 0.329 0.426 0.857 0.214 CB 1.138 22 residues pruned to eliminate duplicates Z: 7 8.684 1.863 0.570 0.493 1.000 0.667 N 1.220 7 residues pruned to eliminate duplicates Z: 20 9.042 1.885 0.550 0.250 0.789 0.421 CB 1.199 26 residues pruned to eliminate duplicates Z: 21 7.533 2.098 0.297 0.251 0.750 0.200 CB 1.099 27 residues pruned to eliminate duplicates Z: 14 15.781 2.071 0.571 0.628 0.923 0.615 CB 1.291 14 residues pruned to eliminate duplicates Z: 14 24.336 2.121 0.948 0.711 1.000 0.846 CB 1.349 14 residues pruned to eliminate duplicates Z: 18 12.390 1.936 0.568 0.558 0.882 0.529 CB 1.060 18 residues pruned to eliminate duplicates Z: 14 19.437 2.045 0.805 0.719 0.923 0.538 CB 1.298 14 residues pruned to eliminate duplicates Z: 10 11.659 2.134 0.450 0.453 1.000 0.667 CB 1.319 Z: 12 14.499 2.107 0.256 0.769 1.000 0.909 CB 1.302 10 residues pruned to eliminate duplicates Z: 12 18.221 2.155 0.440 0.721 1.000 0.636 CB 1.451 24 residues pruned to eliminate duplicates Z: 8 6.016 1.635 0.271 0.516 1.000 0.571 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 5.390 1.763 0.450 0.666 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 8.180 1.755 0.566 0.651 1.000 0.400 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 7.109 1.829 0.235 0.636 1.000 0.800 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 5.904 1.859 0.295 0.629 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 6.625 1.758 0.310 0.490 0.875 0.625 CB 1.175 5 residues pruned to eliminate duplicates Z: 11 10.313 1.683 0.349 0.831 1.000 0.900 CB 1.079 11 residues pruned to eliminate duplicates Z: 9 8.033 1.711 0.153 0.704 0.875 0.625 N 1.366 9 residues pruned to eliminate duplicates Z: 13 6.874 1.624 0.244 0.583 0.833 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 13 9.026 1.612 0.195 0.664 1.000 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 10 9.217 1.699 0.354 0.592 1.000 0.667 N 1.224 10 residues pruned to eliminate duplicates Z: 13 9.175 1.620 0.380 0.601 0.917 0.667 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 7.219 1.665 0.442 0.542 0.750 0.500 CB 1.110 13 residues pruned to eliminate duplicates Z: 12 4.715 1.621 0.196 0.465 0.636 0.545 N 1.193 Z: 24 8.653 1.678 0.155 0.539 0.870 0.348 CB 1.030 32 residues pruned to eliminate duplicates Z: 23 8.627 1.678 0.131 0.487 0.818 0.409 CB 1.201 23 residues pruned to eliminate duplicates Z: 12 6.695 1.633 0.090 0.521 0.909 0.364 CB 1.223 12 residues pruned to eliminate duplicates Z: 21 12.345 1.742 0.241 0.599 0.950 0.450 CB 1.223 21 residues pruned to eliminate duplicates Z: 14 9.474 1.691 0.356 0.703 1.000 0.538 CB 0.953 14 residues pruned to eliminate duplicates Z: 15 6.816 1.633 0.332 0.393 0.929 0.429 CB 1.010 15 residues pruned to eliminate duplicates Z: 21 10.292 1.706 0.232 0.555 0.900 0.450 CB 1.153 21 residues pruned to eliminate duplicates Z: 14 5.126 1.548 0.247 0.329 0.692 0.308 N 1.284 14 residues pruned to eliminate duplicates Z: 12 6.103 1.650 0.104 0.410 0.818 0.364 O 1.356 11 residues pruned to eliminate duplicates Z: 6 3.945 1.988 0.147 0.219 0.800 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 20 11.921 1.978 0.317 0.374 0.895 0.421 CB 1.343 20 residues pruned to eliminate duplicates Z: 13 14.289 2.068 0.642 0.345 0.917 0.417 CB 1.568 21 residues pruned to eliminate duplicates Z: 7 7.956 1.804 0.870 0.420 0.833 0.333 CA 1.256 7 residues pruned to eliminate duplicates Z: 21 12.328 1.943 0.560 0.384 0.800 0.300 CB 1.285 4 residues pruned to eliminate duplicates Z: 6 9.286 1.992 0.436 0.414 1.000 0.800 CA 1.589 Z: 8 6.175 1.825 0.352 0.443 0.714 0.429 CB 1.404 7 residues pruned to eliminate duplicates Z: 6 5.746 1.778 0.527 0.454 0.800 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 23 14.313 1.926 0.601 0.341 0.864 0.455 CB 1.362 23 residues pruned to eliminate duplicates Z: 20 14.897 2.056 0.534 0.330 0.789 0.474 CB 1.653 20 residues pruned to eliminate duplicates Z: 21 13.106 1.991 0.462 0.376 0.850 0.550 CB 1.351 18 residues pruned to eliminate duplicates Z: 14 23.091 2.076 0.511 0.901 0.923 0.692 CB 1.579 15 residues pruned to eliminate duplicates Z: 13 14.320 2.032 0.460 0.879 1.000 0.750 CB 1.011 13 residues pruned to eliminate duplicates Z: 10 15.812 2.200 0.783 0.533 0.889 0.444 CB 1.463 10 residues pruned to eliminate duplicates Z: 13 21.538 2.175 0.740 0.715 0.917 0.500 CB 1.475 14 residues pruned to eliminate duplicates Z: 12 20.705 2.144 0.581 0.817 1.000 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 15.874 1.979 0.501 0.625 0.917 0.333 CB 1.496 13 residues pruned to eliminate duplicates Z: 11 15.493 2.078 0.489 0.609 0.900 0.300 CB 1.586 11 residues pruned to eliminate duplicates Z: 12 14.119 2.058 0.661 0.573 0.727 0.273 O 1.596 12 residues pruned to eliminate duplicates Z: 11 18.805 2.124 0.834 0.751 0.800 0.300 CB 1.525 11 residues pruned to eliminate duplicates Z: 12 11.257 1.994 0.769 0.569 0.636 0.364 O 1.415 12 residues pruned to eliminate duplicates Z: 11 16.766 2.071 0.679 0.658 0.900 0.600 CB 1.464 11 residues pruned to eliminate duplicates Z: 9 4.328 1.453 0.608 0.352 0.875 0.500 N 0.878 6 residues pruned to eliminate duplicates Z: 10 5.740 1.803 0.153 0.483 0.667 0.444 N 1.404 9 residues pruned to eliminate duplicates Z: 11 14.869 1.832 0.546 0.752 1.000 0.700 N 1.326 12 residues pruned to eliminate duplicates Z: 10 9.975 1.740 0.479 0.754 0.889 0.667 N 1.159 10 residues pruned to eliminate duplicates Z: 12 13.029 1.819 0.717 0.651 0.818 0.727 N 1.335 11 residues pruned to eliminate duplicates Z: 11 9.581 1.607 0.473 0.747 0.800 0.600 O 1.283 11 residues pruned to eliminate duplicates Z: 14 12.541 1.748 0.466 0.665 0.923 0.692 N 1.262 14 residues pruned to eliminate duplicates Z: 8 8.412 1.807 0.460 0.482 0.857 0.571 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 2.395 1.624 0.265 0.489 0.800 0.400 CB 0.659 6 residues pruned to eliminate duplicates Z: 12 9.451 1.689 0.522 0.540 0.818 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 7 2.983 1.514 0.079 0.527 0.667 0.167 O 1.089 7 residues pruned to eliminate duplicates Z: 13 6.750 1.764 0.303 0.466 0.750 0.417 N 1.170 13 residues pruned to eliminate duplicates Z: 14 7.357 1.849 0.342 0.456 0.769 0.308 CB 1.119 14 residues pruned to eliminate duplicates Z: 16 7.412 1.784 0.496 0.393 0.800 0.267 CB 1.004 16 residues pruned to eliminate duplicates Z: 18 6.882 1.622 0.317 0.350 0.882 0.412 CB 1.041 18 residues pruned to eliminate duplicates Z: 11 6.420 1.778 0.350 0.535 0.800 0.500 CB 1.022 11 residues pruned to eliminate duplicates Z: 20 8.919 1.728 0.385 0.425 0.789 0.526 CB 1.171 20 residues pruned to eliminate duplicates Z: 11 10.348 1.682 0.593 0.500 0.900 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 27 13.967 1.752 0.394 0.549 0.885 0.577 CB 1.209 25 residues pruned to eliminate duplicates Z: 7 8.478 1.851 0.366 0.828 0.833 0.833 CB 1.237 Z: 10 6.596 1.682 0.573 0.591 0.556 0.333 CB 1.372 17 residues pruned to eliminate duplicates Z: 24 10.650 1.701 0.576 0.421 0.696 0.435 N 1.293 24 residues pruned to eliminate duplicates Z: 7 8.634 1.829 0.819 0.516 0.833 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 8 11.404 1.715 0.769 0.602 1.000 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 10.027 1.776 0.682 0.713 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 9.835 1.768 0.862 0.673 0.750 0.625 N 1.201 9 residues pruned to eliminate duplicates 400 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 9 F: 9 G: 24 H: 15 I: 19 J: 22 K: 15 L: 8 M: 8 N: 11 O: 11 P: 15 Q: 33 R: 18 S: 6 T: 41 U: 10 V: 24 W: 20 X: 31 Y: 23 CC for partial structure against native data = 19.65 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.518, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.689, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3305 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 685 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.808 1.841 0.589 0.420 0.778 0.556 CB 0.765 B: 16 12.871 1.972 0.421 0.454 0.933 0.733 CB 1.332 C: 7 6.978 1.859 0.307 0.520 1.000 0.500 CB 1.150 8 residues pruned to eliminate duplicates D: 18 13.618 2.001 0.439 0.481 0.882 0.765 CB 1.326 9 residues pruned to eliminate duplicates E: 10 16.753 2.069 0.410 0.830 1.000 0.667 CB 1.440 F: 8 6.505 1.956 0.121 0.432 1.000 0.429 N 1.202 G: 10 11.100 1.929 0.371 0.763 0.778 0.444 CB 1.425 H: 11 18.222 2.117 0.681 0.775 1.000 0.500 CB 1.270 I: 21 12.321 2.005 0.410 0.340 0.800 0.600 CB 1.450 J: 16 10.561 1.967 0.383 0.404 0.800 0.533 CB 1.387 16 residues pruned to eliminate duplicates K: 13 12.570 1.759 0.344 0.817 1.000 0.750 CB 1.166 11 residues pruned to eliminate duplicates L: 10 17.845 2.153 0.681 0.765 1.000 0.889 CB 1.299 10 residues pruned to eliminate duplicates M: 6 8.878 1.979 0.597 0.492 1.000 0.800 CB 1.266 N: 6 5.750 1.706 -0.133 0.851 1.000 0.800 O 1.287 O: 21 9.640 1.891 0.392 0.321 0.750 0.350 CB 1.330 21 residues pruned to eliminate duplicates P: 20 16.109 2.013 0.365 0.532 0.947 0.474 CB 1.376 20 residues pruned to eliminate duplicates Q: 6 13.886 1.809 0.890 0.730 1.000 0.400 N 1.476 6 residues pruned to eliminate duplicates R: 8 5.721 1.980 0.586 0.371 0.714 0.429 CB 1.107 8 residues pruned to eliminate duplicates S: 10 7.590 1.750 0.527 0.241 0.889 0.444 CB 1.437 T: 8 6.272 1.760 0.690 0.661 0.714 0.571 CB 0.961 U: 14 24.506 2.089 0.555 0.879 1.000 0.923 CB 1.517 V: 10 14.294 2.086 0.671 0.720 0.889 0.667 CB 1.261 9 residues pruned to eliminate duplicates W: 6 6.740 1.514 0.719 0.712 1.000 0.800 N 0.956 X: 7 7.764 1.889 0.080 0.826 1.000 1.000 CB 1.171 Y: 22 12.167 1.956 0.574 0.310 0.762 0.238 CB 1.397 18 residues pruned to eliminate duplicates Z: 11 14.394 2.112 0.256 0.718 1.000 0.700 CB 1.408 11 residues pruned to eliminate duplicates Z: 23 12.290 1.952 0.531 0.291 0.773 0.227 CB 1.434 22 residues pruned to eliminate duplicates Z: 6 3.705 1.488 0.365 0.407 0.800 0.600 N 1.124 Z: 13 17.709 2.158 0.304 0.819 1.000 0.833 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 9.567 2.070 0.260 0.251 0.917 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 12 18.737 1.947 0.541 0.833 1.000 0.818 CA 1.412 12 residues pruned to eliminate duplicates Z: 9 3.832 1.933 0.495 0.218 0.625 0.625 CB 1.045 Z: 10 12.335 1.820 0.568 0.842 0.889 0.667 CB 1.207 Z: 14 15.222 1.877 0.342 0.798 1.000 0.769 N 1.291 14 residues pruned to eliminate duplicates Z: 11 12.674 2.037 0.336 0.798 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 9.756 1.816 0.555 0.832 1.000 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 4.848 1.679 0.215 0.468 0.800 0.400 CB 1.373 Z: 11 3.896 1.867 0.215 0.365 0.700 0.500 CB 0.897 Z: 12 8.010 1.908 0.438 0.368 0.818 0.364 CB 1.239 12 residues pruned to eliminate duplicates Z: 16 22.176 1.900 0.659 0.877 1.000 0.800 CB 1.320 12 residues pruned to eliminate duplicates Z: 7 2.114 1.571 0.049 0.327 0.667 0.333 CB 0.950 8 1.865 1.473 0.146 0.205 0.714 0.286 CB 0.829 ? Z: 16 14.150 1.851 0.283 0.817 1.000 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 7 5.966 1.934 0.045 0.811 0.833 0.833 CB 1.103 6 residues pruned to eliminate duplicates Z: 12 3.270 1.815 0.217 0.380 0.818 0.364 CB 0.620 Z: 10 10.884 1.916 0.375 0.880 1.000 1.000 CB 0.998 Z: 7 5.957 1.503 0.556 0.769 1.000 0.667 N 0.819 Z: 8 7.476 1.667 0.325 0.755 1.000 0.714 CB 1.020 8 residues pruned to eliminate duplicates Z: 22 18.617 1.763 0.425 0.873 1.000 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 14 16.242 1.892 0.462 0.790 1.000 0.615 CB 1.262 10 residues pruned to eliminate duplicates Z: 16 8.993 1.791 0.356 0.506 0.867 0.267 CB 1.096 Z: 6 7.247 1.624 0.507 0.832 1.000 0.800 N 0.994 6 1.957 1.654 -0.246 0.299 0.800 0.400 CB 1.097 ? Z: 12 6.116 1.681 0.163 0.313 0.818 0.364 O 1.418 Z: 12 7.541 1.891 0.247 0.395 0.818 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 6 5.514 1.705 0.436 0.691 0.600 0.400 N 1.409 6 residues pruned to eliminate duplicates Z: 12 14.505 1.961 0.249 0.854 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 13 16.334 2.012 0.488 0.892 1.000 0.833 CB 1.131 Z: 12 17.459 1.958 0.701 0.789 0.909 0.727 CB 1.349 11 residues pruned to eliminate duplicates Z: 18 8.006 1.928 0.081 0.423 0.824 0.647 CB 1.225 9 residues pruned to eliminate duplicates Z: 11 7.222 1.840 -0.093 0.558 1.000 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 10 6.423 1.839 0.526 0.314 0.778 0.444 O 1.204 10 residues pruned to eliminate duplicates Z: 21 19.234 2.068 0.605 0.684 0.900 0.500 CB 1.216 25 residues pruned to eliminate duplicates Z: 11 12.840 1.833 0.415 0.769 0.900 0.700 N 1.371 Z: 14 15.968 1.780 0.470 0.872 0.923 0.846 CB 1.336 16 residues pruned to eliminate duplicates Z: 14 14.519 1.840 0.338 0.852 0.923 0.923 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 5.734 1.485 0.941 0.488 1.000 0.400 CB 0.901 6 residues pruned to eliminate duplicates Z: 11 11.010 1.737 0.476 0.808 0.900 0.700 N 1.154 10 residues pruned to eliminate duplicates Z: 7 7.303 2.043 -0.064 0.620 1.000 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 15 13.080 1.730 0.444 0.841 1.000 0.571 CB 1.044 Z: 13 20.022 2.021 0.481 0.880 1.000 0.833 CB 1.399 17 residues pruned to eliminate duplicates Z: 8 9.751 1.798 0.544 0.714 0.857 0.571 CB 1.276 7 residues pruned to eliminate duplicates Z: 9 8.519 1.826 0.117 0.806 1.000 0.750 N 1.130 7 residues pruned to eliminate duplicates Z: 7 8.170 1.816 0.543 0.898 1.000 0.833 CB 0.851 Z: 6 3.617 1.714 0.169 0.680 0.800 0.800 O 0.855 Z: 14 17.861 1.940 0.271 0.899 1.000 0.846 CB 1.437 14 residues pruned to eliminate duplicates Z: 7 4.899 1.678 0.463 0.340 0.667 0.500 O 1.455 6 residues pruned to eliminate duplicates Z: 12 13.064 1.769 0.497 0.766 1.000 0.727 N 1.174 12 residues pruned to eliminate duplicates Z: 14 21.222 1.988 0.667 0.934 1.000 0.846 N 1.238 14 residues pruned to eliminate duplicates Z: 6 4.112 1.498 -0.125 0.611 1.000 0.800 N 1.263 Z: 12 3.575 1.460 0.191 0.299 0.818 0.273 CB 0.948 Z: 11 6.613 1.697 0.857 0.364 0.600 0.300 CB 1.280 Z: 7 7.481 1.567 0.420 0.759 1.000 0.667 CB 1.091 6 1.802 1.692 -0.096 0.769 0.600 0.600 CB 0.692 ? Z: 14 12.566 1.914 0.278 0.870 1.000 0.923 CB 1.040 Z: 7 5.218 1.936 0.596 0.243 0.667 0.500 N 1.392 Z: 25 11.969 1.757 0.298 0.518 0.875 0.500 CB 1.203 Z: 9 13.670 1.751 1.000 0.883 0.875 0.875 N 1.140 Z: 8 9.830 1.875 0.457 0.773 0.714 0.714 CB 1.496 8 residues pruned to eliminate duplicates Z: 16 17.204 1.900 0.330 0.876 1.000 0.733 CB 1.278 23 residues pruned to eliminate duplicates Z: 12 8.678 1.802 0.302 0.580 0.909 0.455 N 1.135 12 residues pruned to eliminate duplicates Z: 6 4.660 1.717 0.285 0.862 0.800 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 8 10.890 1.748 0.552 0.500 1.000 0.429 CA 1.516 7 residues pruned to eliminate duplicates Z: 6 2.199 1.546 0.130 0.610 0.800 0.600 CB 0.634 Z: 7 5.176 1.589 0.445 0.333 0.833 0.333 CB 1.325 Z: 10 7.949 1.879 0.281 0.601 0.778 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 8 11.368 2.023 0.429 0.789 0.857 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 11 6.523 1.722 0.161 0.784 0.900 0.700 CB 0.893 7 residues pruned to eliminate duplicates Z: 20 11.657 1.784 0.478 0.606 0.789 0.474 CB 1.162 20 residues pruned to eliminate duplicates Z: 13 17.795 2.042 0.650 0.896 1.000 0.667 CB 1.093 13 residues pruned to eliminate duplicates Z: 7 12.095 1.917 0.545 0.774 1.000 0.833 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 5.044 1.745 0.712 0.761 0.857 0.714 CB 0.590 Z: 22 15.369 1.977 0.624 0.328 0.857 0.476 CB 1.471 22 residues pruned to eliminate duplicates Z: 6 2.964 1.620 0.033 0.609 0.600 0.400 CB 1.191 Z: 11 8.859 1.841 0.283 0.700 0.900 0.600 CB 1.098 11 residues pruned to eliminate duplicates 6 1.976 1.417 0.093 0.261 1.000 0.400 CB 0.750 ? Z: 10 16.246 2.079 0.637 0.846 0.889 0.667 CB 1.330 10 residues pruned to eliminate duplicates Z: 14 11.526 1.988 0.466 0.507 0.846 0.462 CB 1.287 14 residues pruned to eliminate duplicates Z: 10 8.540 1.631 0.621 0.715 0.889 0.556 CB 0.998 7 residues pruned to eliminate duplicates Z: 25 19.330 1.997 0.451 0.606 0.917 0.708 CB 1.343 43 residues pruned to eliminate duplicates Z: 12 20.132 1.929 0.791 0.843 0.909 0.727 CB 1.438 14 residues pruned to eliminate duplicates Z: 11 7.905 1.781 0.808 0.362 0.700 0.300 CB 1.287 Z: 12 7.913 1.617 0.159 0.752 0.909 0.545 CB 1.119 13 residues pruned to eliminate duplicates Z: 13 20.776 2.035 0.799 0.923 1.000 0.667 N 1.152 13 residues pruned to eliminate duplicates Z: 27 11.792 1.708 0.317 0.532 0.885 0.423 CB 1.126 25 residues pruned to eliminate duplicates Z: 8 10.485 1.962 0.527 0.716 1.000 0.714 CB 1.088 9 residues pruned to eliminate duplicates Z: 16 9.494 1.733 0.398 0.439 0.867 0.467 CB 1.243 16 residues pruned to eliminate duplicates Z: 10 4.240 1.577 0.673 0.231 0.778 0.556 CB 0.942 Z: 6 2.985 1.487 0.321 0.334 1.000 0.400 CB 0.815 Z: 6 3.310 1.582 0.805 0.795 1.000 0.400 CB 0.400 Z: 14 9.110 1.943 0.009 0.638 1.000 0.692 CB 1.132 11 residues pruned to eliminate duplicates Z: 7 5.911 1.791 0.183 0.562 0.833 0.333 CB 1.287 Z: 8 2.322 1.717 0.297 0.643 0.857 0.571 CB 0.402 Z: 11 15.081 1.989 0.330 0.876 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 9.209 2.005 0.115 0.764 0.857 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 3.590 1.504 0.409 0.287 0.714 0.571 N 1.139 Z: 9 3.783 1.653 -0.058 0.312 0.875 0.250 CB 1.209 Z: 8 8.087 1.789 0.345 0.814 1.000 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 11 7.269 1.482 0.519 0.764 0.800 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 13 12.952 1.905 0.125 0.923 1.000 1.000 CB 1.225 13 residues pruned to eliminate duplicates Z: 8 3.557 1.971 -0.013 0.340 0.571 0.286 CB 1.439 Z: 10 7.159 1.632 0.359 0.854 0.889 0.778 CB 0.894 Z: 16 17.587 1.909 0.478 0.740 0.933 0.667 CB 1.391 17 residues pruned to eliminate duplicates Z: 10 8.597 1.857 0.733 0.792 0.889 0.556 CB 0.776 14 residues pruned to eliminate duplicates Z: 24 12.707 1.916 0.690 0.532 0.739 0.565 CB 1.073 24 residues pruned to eliminate duplicates Z: 9 4.657 1.637 -0.002 0.551 0.875 0.750 CB 1.095 7 residues pruned to eliminate duplicates Z: 10 2.760 1.587 0.172 0.170 0.667 0.333 CB 1.107 Z: 6 2.710 1.690 0.420 0.393 0.800 0.400 CB 0.707 6 residues pruned to eliminate duplicates Z: 10 5.326 1.510 0.369 0.524 0.889 0.778 CB 0.943 Z: 7 2.965 1.343 0.311 0.495 0.833 0.500 N 0.829 6 1.900 1.381 0.422 0.299 0.600 0.600 CB 0.903 ? 7 1.892 1.467 0.843 0.631 0.833 0.667 CB 0.303 ? Z: 9 6.531 1.784 0.545 0.776 0.875 0.625 CB 0.750 9 residues pruned to eliminate duplicates Z: 11 8.638 1.839 0.287 0.863 0.900 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 8 7.101 1.782 0.385 0.533 0.857 0.571 CB 1.228 7 residues pruned to eliminate duplicates Z: 13 17.102 2.128 0.226 0.919 1.000 1.000 CB 1.334 13 residues pruned to eliminate duplicates Z: 7 6.687 1.846 0.675 0.820 0.833 0.667 CB 0.803 7 residues pruned to eliminate duplicates Z: 10 7.038 1.662 0.385 0.508 0.778 0.444 O 1.300 7 residues pruned to eliminate duplicates Z: 10 8.211 1.917 0.192 0.838 0.889 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 2.805 1.748 -0.040 0.299 0.800 0.800 CB 1.170 5 residues pruned to eliminate duplicates Z: 6 6.217 1.583 0.347 0.508 1.000 0.400 N 1.293 Z: 7 5.429 1.509 0.553 0.654 0.833 0.167 C 0.983 Z: 6 2.229 1.425 0.720 0.295 0.600 0.400 N 0.853 Z: 6 3.393 1.470 0.449 0.346 0.800 0.400 N 1.052 Z: 14 13.443 1.816 0.631 0.753 0.923 0.769 CB 1.088 14 residues pruned to eliminate duplicates Z: 17 7.532 1.827 0.149 0.419 0.812 0.375 CB 1.202 17 residues pruned to eliminate duplicates Z: 6 4.669 1.575 0.055 0.640 0.800 0.600 CB 1.378 Z: 8 2.212 1.703 0.150 0.400 0.571 0.429 CB 0.830 Z: 8 8.593 1.749 0.468 0.729 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 7 2.535 1.816 -0.039 0.775 1.000 0.667 CB 0.465 Z: 37 13.110 1.984 0.418 0.341 0.778 0.500 CB 1.187 43 residues pruned to eliminate duplicates Z: 13 16.572 1.864 0.508 0.827 0.917 0.583 CB 1.399 13 residues pruned to eliminate duplicates Z: 10 10.655 1.820 0.377 0.781 1.000 0.444 CB 1.106 10 residues pruned to eliminate duplicates Z: 22 16.909 1.837 0.370 0.871 0.952 0.762 CB 1.123 21 residues pruned to eliminate duplicates Z: 13 9.024 1.752 0.353 0.714 0.833 0.583 CB 1.086 14 residues pruned to eliminate duplicates Z: 7 4.844 1.854 -0.001 0.462 1.000 0.500 CB 1.109 Z: 15 12.299 2.118 0.350 0.346 1.000 0.286 CB 1.359 6 residues pruned to eliminate duplicates Z: 7 3.881 1.725 0.228 0.251 0.833 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 7.989 1.866 0.279 0.635 0.833 0.500 CB 1.444 7 residues pruned to eliminate duplicates Z: 7 2.957 1.398 0.259 0.359 1.000 0.500 CB 0.798 Z: 9 2.864 1.401 0.438 0.241 0.625 0.375 CB 1.085 Z: 7 3.226 1.454 0.220 0.714 1.000 0.667 CB 0.611 Z: 10 9.826 1.727 0.441 0.717 0.889 0.444 N 1.216 10 residues pruned to eliminate duplicates Z: 14 4.781 1.743 0.210 0.222 0.846 0.462 CB 1.029 20 residues pruned to eliminate duplicates Z: 17 12.722 1.780 0.254 0.712 0.938 0.500 CB 1.254 17 residues pruned to eliminate duplicates Z: 15 9.361 1.685 0.568 0.670 0.786 0.429 CB 1.030 15 residues pruned to eliminate duplicates Z: 6 7.101 1.973 0.241 0.467 0.800 0.600 N 1.676 Z: 6 4.436 1.555 0.211 0.439 1.000 0.600 CB 1.122 Z: 8 3.681 1.623 0.306 0.708 0.714 0.714 O 0.761 Z: 7 3.623 1.499 0.606 0.416 0.667 0.667 N 1.005 Z: 10 5.286 1.617 0.556 0.416 0.778 0.111 CB 0.982 Z: 10 2.437 1.419 0.514 0.287 0.778 0.556 CB 0.618 Z: 9 4.699 1.805 0.556 0.289 0.500 0.500 N 1.499 Z: 8 5.066 1.443 0.202 0.617 0.857 0.714 O 1.153 6 residues pruned to eliminate duplicates Z: 6 3.344 1.663 0.670 0.667 0.800 0.800 CB 0.577 Z: 10 5.548 1.624 0.340 0.710 0.889 0.444 CB 0.791 Z: 8 6.437 1.765 0.303 0.815 1.000 0.571 CB 0.805 7 residues pruned to eliminate duplicates Z: 10 4.252 1.465 0.722 0.347 0.667 0.222 N 0.995 10 residues pruned to eliminate duplicates Z: 12 10.202 1.796 0.293 0.659 1.000 0.818 CB 1.142 13 residues pruned to eliminate duplicates Z: 6 5.970 1.961 0.071 0.815 1.000 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 20 11.537 1.761 0.287 0.700 0.947 0.526 CB 1.027 20 residues pruned to eliminate duplicates Z: 12 15.134 2.034 0.197 0.908 1.000 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 14 7.666 1.716 0.325 0.367 0.923 0.308 CB 1.169 14 residues pruned to eliminate duplicates Z: 13 8.675 1.626 0.488 0.504 0.833 0.500 CB 1.237 Z: 7 2.440 1.620 0.365 0.330 0.667 0.333 CB 0.814 7 residues pruned to eliminate duplicates Z: 8 8.599 1.769 0.527 0.697 0.857 0.857 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.381 1.438 0.542 0.299 0.600 0.600 O 1.003 Z: 9 4.173 1.530 0.460 0.362 0.750 0.375 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 4.653 1.622 0.416 0.490 0.857 0.429 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 4.770 1.487 0.635 0.351 0.857 0.571 N 1.017 7 1.940 1.617 0.822 0.083 0.333 0.333 CB 1.383 ? Z: 9 7.631 1.896 0.134 0.845 1.000 0.875 CB 0.933 8 residues pruned to eliminate duplicates Z: 23 13.094 1.787 0.334 0.581 0.909 0.500 CB 1.192 23 residues pruned to eliminate duplicates 8 1.652 1.822 0.142 0.146 0.571 0.143 CB 0.812 ? 7 1.914 1.277 0.317 0.240 0.667 0.333 O 0.941 ? Z: 15 6.304 1.690 0.633 0.249 0.643 0.357 N 1.268 Z: 8 4.831 1.517 0.848 0.696 0.571 0.286 CB 0.953 8 residues pruned to eliminate duplicates Z: 14 6.865 1.606 0.335 0.358 0.769 0.538 N 1.346 14 residues pruned to eliminate duplicates 7 1.285 1.731 0.264 0.351 0.667 0.667 CB 0.422 ? Z: 9 5.229 1.726 0.471 0.317 0.875 0.250 CB 1.018 Z: 25 15.077 2.024 0.469 0.489 0.833 0.667 CB 1.255 25 residues pruned to eliminate duplicates Z: 6 9.753 1.734 0.518 0.663 1.000 0.600 CB 1.426 Z: 6 4.557 1.568 0.443 0.559 1.000 0.600 CB 0.850 Z: 9 5.451 1.852 0.016 0.499 0.875 0.500 CB 1.172 9 residues pruned to eliminate duplicates 6 1.091 0.985 0.129 0.332 0.800 0.400 N 0.660 ? Z: 9 6.021 1.933 0.024 0.485 0.750 0.500 CB 1.455 9 residues pruned to eliminate duplicates Z: 8 6.196 1.983 0.498 0.851 1.000 0.857 CB 0.584 Z: 7 2.749 1.225 0.315 0.413 0.833 0.667 N 0.915 Z: 6 4.923 1.495 0.612 0.383 0.800 0.800 CB 1.292 Z: 9 3.661 1.544 0.190 0.350 0.625 0.375 CB 1.326 9 residues pruned to eliminate duplicates Z: 11 3.345 1.527 0.052 0.481 0.800 0.600 CB 0.839 11 residues pruned to eliminate duplicates Z: 6 3.318 1.416 0.586 0.596 0.600 0.600 CB 1.005 Z: 7 4.020 1.570 0.072 0.702 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 6.767 1.771 0.536 0.738 1.000 0.625 CB 0.711 Z: 11 4.558 1.579 0.105 0.211 0.900 0.400 CB 1.292 12 residues pruned to eliminate duplicates Z: 8 5.546 1.553 0.267 0.583 0.857 0.714 N 1.148 8 residues pruned to eliminate duplicates Z: 11 4.744 1.767 0.326 0.231 0.900 0.400 CB 0.973 11 residues pruned to eliminate duplicates Z: 15 4.913 1.702 0.528 0.327 0.643 0.429 CB 0.950 Z: 6 4.105 1.653 0.233 0.833 1.000 1.000 CB 0.676 6 1.739 1.373 0.443 0.378 0.600 0.400 CB 0.745 ? Z: 23 9.950 1.896 0.378 0.330 0.727 0.455 CB 1.345 24 residues pruned to eliminate duplicates Z: 6 2.207 1.414 0.342 0.362 1.000 0.400 CB 0.604 Using tripeptides from previous cycle as seeds Z: 6 6.835 1.824 0.123 0.467 1.000 0.800 N 1.543 9 residues pruned to eliminate duplicates Z: 6 2.794 1.668 0.483 0.245 0.600 0.200 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 5.725 1.893 0.023 0.536 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 5.648 1.573 0.334 0.411 0.857 0.143 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 3.473 1.553 0.650 0.430 0.571 0.000 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 4.316 1.863 0.234 0.179 0.818 0.091 CB 1.018 12 residues pruned to eliminate duplicates Z: 11 5.548 1.843 0.386 0.210 0.800 0.200 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 3.720 1.850 0.236 0.178 0.692 0.308 CB 0.962 9 residues pruned to eliminate duplicates Z: 8 6.467 1.893 0.000 0.807 0.857 0.857 CB 1.152 13 residues pruned to eliminate duplicates Z: 11 4.881 1.554 0.395 0.595 0.700 0.500 CB 0.929 10 residues pruned to eliminate duplicates Z: 8 8.526 1.946 0.305 0.750 0.857 0.857 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 8.634 1.718 0.423 0.873 0.889 0.778 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 8.850 1.798 0.193 0.746 0.875 0.625 CB 1.337 9 residues pruned to eliminate duplicates Z: 11 4.520 1.741 0.440 0.462 0.800 0.500 CB 0.741 11 residues pruned to eliminate duplicates Z: 8 3.718 1.692 0.185 0.689 0.714 0.571 CB 0.825 8 residues pruned to eliminate duplicates Z: 9 16.901 2.041 0.516 0.716 1.000 0.750 CB 1.589 10 residues pruned to eliminate duplicates Z: 13 13.060 1.839 0.513 0.707 0.833 0.583 CB 1.347 13 residues pruned to eliminate duplicates Z: 15 8.431 1.875 0.312 0.454 0.786 0.286 CB 1.222 15 residues pruned to eliminate duplicates Z: 15 16.849 2.056 0.433 0.695 1.000 0.643 CB 1.279 27 residues pruned to eliminate duplicates Z: 10 13.094 2.083 0.612 0.674 0.889 0.667 CB 1.246 19 residues pruned to eliminate duplicates Z: 16 15.158 1.990 0.576 0.701 0.800 0.467 CB 1.299 16 residues pruned to eliminate duplicates Z: 13 16.379 2.040 0.694 0.691 0.833 0.417 CB 1.379 13 residues pruned to eliminate duplicates Z: 15 15.669 2.056 0.430 0.694 0.786 0.357 CB 1.519 15 residues pruned to eliminate duplicates Z: 19 24.179 2.027 0.700 0.780 1.000 0.500 CB 1.293 19 residues pruned to eliminate duplicates Z: 16 20.210 1.954 0.775 0.829 0.933 0.533 CB 1.213 16 residues pruned to eliminate duplicates Z: 19 22.092 1.998 0.632 0.578 0.944 0.333 CB 1.569 19 residues pruned to eliminate duplicates Z: 19 24.085 2.052 0.743 0.785 0.944 0.722 CB 1.308 19 residues pruned to eliminate duplicates Z: 17 13.658 1.988 0.592 0.482 0.812 0.438 CB 1.352 17 residues pruned to eliminate duplicates Z: 20 23.644 2.084 0.674 0.767 0.947 0.789 CB 1.296 20 residues pruned to eliminate duplicates Z: 19 23.658 2.065 0.609 0.801 1.000 0.889 CB 1.290 19 residues pruned to eliminate duplicates Z: 15 16.787 1.915 0.696 0.737 0.929 0.286 CB 1.202 15 residues pruned to eliminate duplicates Z: 29 8.477 1.863 0.529 0.238 0.679 0.250 CB 1.122 29 residues pruned to eliminate duplicates Z: 7 8.460 1.806 0.374 0.863 1.000 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 13 7.298 1.646 0.646 0.557 0.833 0.333 CB 0.883 13 residues pruned to eliminate duplicates Z: 10 6.291 1.734 0.630 0.582 0.778 0.333 CB 0.881 10 residues pruned to eliminate duplicates Z: 8 3.436 1.865 0.148 0.361 0.714 0.000 CB 0.987 8 residues pruned to eliminate duplicates Z: 10 4.735 1.760 0.188 0.395 0.889 0.000 CB 0.948 10 residues pruned to eliminate duplicates Z: 16 7.961 1.804 0.294 0.472 0.800 0.400 CB 1.132 16 residues pruned to eliminate duplicates Z: 9 3.784 1.669 0.218 0.352 0.750 0.000 CB 1.030 9 residues pruned to eliminate duplicates Z: 6 5.377 1.443 0.500 0.474 1.000 0.800 O 1.141 6 residues pruned to eliminate duplicates Z: 14 9.988 1.917 0.290 0.506 0.923 0.385 CB 1.207 14 residues pruned to eliminate duplicates Z: 6 4.111 1.346 0.696 0.455 1.000 0.600 O 0.843 6 residues pruned to eliminate duplicates Z: 17 9.547 1.773 0.258 0.501 0.938 0.438 CB 1.140 21 residues pruned to eliminate duplicates Z: 8 6.789 1.780 0.175 0.588 0.857 0.571 CA 1.315 8 residues pruned to eliminate duplicates Z: 10 11.058 2.014 0.179 0.689 0.889 0.444 CB 1.469 10 residues pruned to eliminate duplicates Z: 7 7.595 2.005 0.234 0.499 0.833 0.500 CA 1.505 7 residues pruned to eliminate duplicates Z: 18 11.173 1.845 0.466 0.439 0.824 0.294 CB 1.296 14 residues pruned to eliminate duplicates Z: 8 7.865 1.823 0.224 0.831 1.000 0.857 CB 1.001 8 residues pruned to eliminate duplicates Z: 14 11.602 2.036 0.332 0.548 0.923 0.462 CB 1.226 14 residues pruned to eliminate duplicates Z: 21 10.524 1.838 0.390 0.437 0.900 0.150 CB 1.091 19 residues pruned to eliminate duplicates Z: 8 11.689 2.061 0.265 0.767 1.000 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 15 10.451 1.999 0.452 0.494 0.786 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 18 12.503 1.966 0.543 0.527 0.882 0.294 CB 1.103 18 residues pruned to eliminate duplicates Z: 14 9.874 1.984 0.405 0.587 0.923 0.615 CB 0.979 14 residues pruned to eliminate duplicates Z: 17 9.817 1.930 0.359 0.521 0.812 0.250 CB 1.128 17 residues pruned to eliminate duplicates Z: 18 12.927 1.990 0.417 0.502 0.882 0.529 CB 1.257 20 residues pruned to eliminate duplicates Z: 10 4.355 1.537 0.694 0.519 0.667 0.444 CB 0.821 9 residues pruned to eliminate duplicates Z: 6 4.098 1.752 0.412 0.549 0.800 0.600 CB 0.883 5 residues pruned to eliminate duplicates Z: 14 10.343 1.856 0.368 0.720 0.923 0.692 CB 1.003 18 residues pruned to eliminate duplicates Z: 15 12.689 1.835 0.449 0.875 1.000 0.857 CB 0.928 15 residues pruned to eliminate duplicates Z: 15 10.664 1.808 0.359 0.842 1.000 0.929 CB 0.864 15 residues pruned to eliminate duplicates Z: 16 12.519 1.871 0.385 0.770 1.000 0.733 CB 0.982 15 residues pruned to eliminate duplicates Z: 13 8.780 1.812 0.351 0.770 1.000 0.500 CB 0.815 13 residues pruned to eliminate duplicates Z: 8 5.976 1.866 0.447 0.761 0.714 0.571 N 0.929 8 residues pruned to eliminate duplicates Z: 10 7.989 1.865 0.437 0.597 0.778 0.556 N 1.165 10 residues pruned to eliminate duplicates Z: 15 5.555 1.676 0.148 0.541 0.714 0.357 CB 1.037 15 residues pruned to eliminate duplicates Z: 7 7.670 1.933 0.298 0.672 1.000 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 12 11.166 1.870 0.496 0.780 0.909 0.545 CB 1.035 12 residues pruned to eliminate duplicates Z: 15 11.985 1.886 0.349 0.781 0.929 0.571 CB 1.059 15 residues pruned to eliminate duplicates Z: 11 10.524 1.903 0.211 0.826 1.000 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 14 10.320 1.923 0.128 0.761 0.923 0.538 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 9.003 1.949 0.402 0.783 0.778 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 3.359 1.781 0.119 0.455 0.625 0.500 CB 0.998 8 residues pruned to eliminate duplicates Z: 11 12.330 1.868 0.278 0.786 1.000 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 15 14.423 1.798 0.454 0.816 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 11 10.033 1.795 0.654 0.562 0.800 0.400 CB 1.258 11 residues pruned to eliminate duplicates Z: 12 8.453 1.720 0.491 0.682 0.909 0.364 CB 0.925 12 residues pruned to eliminate duplicates Z: 11 9.011 1.733 0.423 0.620 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 7.306 1.881 0.381 0.649 0.778 0.667 CB 1.050 10 residues pruned to eliminate duplicates Z: 12 7.606 1.786 0.543 0.317 0.909 0.364 CB 1.120 12 residues pruned to eliminate duplicates Z: 18 15.038 1.716 0.729 0.732 0.882 0.765 CB 1.131 14 residues pruned to eliminate duplicates Z: 10 12.030 1.805 0.511 0.806 1.000 0.444 CB 1.126 11 residues pruned to eliminate duplicates Z: 18 11.157 1.708 0.401 0.793 0.941 0.647 CB 0.930 18 residues pruned to eliminate duplicates Z: 17 12.844 1.754 0.546 0.751 0.875 0.625 CB 1.083 17 residues pruned to eliminate duplicates Z: 12 11.665 1.832 0.605 0.659 0.909 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 13 10.970 1.789 0.947 0.658 0.750 0.333 CB 1.047 13 residues pruned to eliminate duplicates Z: 6 6.061 1.763 0.343 0.562 1.000 0.000 N 1.077 Z: 6 4.358 1.724 0.347 0.499 0.800 0.200 CB 1.050 12 residues pruned to eliminate duplicates Z: 7 7.721 1.644 0.466 0.674 1.000 0.667 CB 1.113 4 residues pruned to eliminate duplicates Z: 8 12.767 1.705 0.750 0.806 1.000 0.857 CB 1.238 9 residues pruned to eliminate duplicates Z: 9 7.053 1.619 0.594 0.695 0.750 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 10 5.337 1.662 0.480 0.439 0.778 0.222 CB 0.990 10 residues pruned to eliminate duplicates Z: 8 3.933 1.631 0.358 0.414 1.000 0.286 CB 0.734 7 residues pruned to eliminate duplicates Z: 7 10.187 1.887 0.396 0.807 1.000 0.667 CB 1.208 9 residues pruned to eliminate duplicates Z: 7 9.399 1.882 0.244 0.812 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 7.193 1.727 0.323 0.608 1.000 0.333 CB 0.947 9 residues pruned to eliminate duplicates Z: 9 8.013 1.690 0.439 0.688 1.000 0.375 CB 0.980 9 residues pruned to eliminate duplicates Z: 8 7.021 1.770 0.387 0.689 0.857 0.571 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 8.975 1.822 0.401 0.706 1.000 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 8 7.505 1.761 0.270 0.686 0.857 0.571 N 1.247 8 residues pruned to eliminate duplicates Z: 9 5.308 1.698 0.218 0.542 0.750 0.375 N 1.161 9 residues pruned to eliminate duplicates Z: 10 8.132 1.664 0.526 0.663 0.889 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 7.381 1.641 0.276 0.639 1.000 0.556 CB 1.032 10 residues pruned to eliminate duplicates Z: 9 7.562 1.734 0.307 0.695 1.000 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 23 8.418 1.813 0.390 0.234 0.773 0.273 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 2.627 2.099 0.764 0.244 0.400 0.200 CB 1.066 6 residues pruned to eliminate duplicates Z: 14 20.083 2.179 0.900 0.561 0.846 0.385 CB 1.498 18 residues pruned to eliminate duplicates Z: 11 23.061 2.133 0.895 0.660 0.900 0.700 N 1.727 29 residues pruned to eliminate duplicates Z: 12 19.944 2.081 0.713 0.741 1.000 0.545 CB 1.359 13 residues pruned to eliminate duplicates Z: 11 22.046 2.190 0.710 0.797 1.000 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 15 26.154 2.256 0.994 0.646 0.857 0.643 N 1.581 13 residues pruned to eliminate duplicates Z: 11 22.097 2.127 0.941 0.768 1.000 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 14 30.258 2.281 1.098 0.697 0.923 0.692 N 1.587 15 residues pruned to eliminate duplicates Z: 11 25.345 2.161 0.811 0.772 1.000 0.700 CB 1.611 11 residues pruned to eliminate duplicates Z: 12 22.077 1.976 0.864 0.739 1.000 0.636 CB 1.459 12 residues pruned to eliminate duplicates Z: 14 31.881 2.312 1.180 0.666 0.923 0.538 N 1.630 14 residues pruned to eliminate duplicates Z: 10 19.961 2.179 0.779 0.699 0.889 0.333 CB 1.610 10 residues pruned to eliminate duplicates Z: 15 6.742 1.743 0.300 0.390 0.786 0.643 N 1.137 9 residues pruned to eliminate duplicates Z: 12 15.036 1.972 0.270 0.800 1.000 0.818 CB 1.393 12 residues pruned to eliminate duplicates Z: 17 11.701 1.896 0.288 0.660 0.875 0.750 CB 1.179 17 residues pruned to eliminate duplicates Z: 14 4.348 1.740 0.189 0.138 0.692 0.385 CB 1.318 14 residues pruned to eliminate duplicates Z: 7 7.363 2.048 0.047 0.435 1.000 0.500 CA 1.499 7 residues pruned to eliminate duplicates Z: 17 10.591 1.875 0.136 0.614 0.875 0.500 CB 1.275 17 residues pruned to eliminate duplicates Z: 15 11.687 1.955 0.128 0.760 0.929 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 10 7.536 1.940 0.197 0.764 0.889 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 33 18.403 1.974 0.225 0.611 0.906 0.625 CB 1.337 33 residues pruned to eliminate duplicates Z: 22 16.141 2.041 0.166 0.620 0.952 0.619 CB 1.387 22 residues pruned to eliminate duplicates Z: 15 10.521 2.024 0.522 0.422 0.786 0.571 CB 1.260 15 residues pruned to eliminate duplicates Z: 9 9.012 1.820 1.175 0.546 0.750 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 15 12.855 1.939 0.541 0.712 0.857 0.571 CB 1.106 15 residues pruned to eliminate duplicates Z: 22 13.948 2.012 0.395 0.532 0.905 0.381 CB 1.161 22 residues pruned to eliminate duplicates Z: 14 10.109 2.105 0.390 0.448 0.846 0.615 CB 1.194 14 residues pruned to eliminate duplicates Z: 23 18.533 2.043 0.358 0.586 0.909 0.591 CB 1.443 31 residues pruned to eliminate duplicates Z: 7 15.058 2.238 0.596 0.540 1.000 0.833 CA 1.655 7 residues pruned to eliminate duplicates Z: 25 19.379 2.038 0.566 0.587 0.875 0.708 CB 1.304 25 residues pruned to eliminate duplicates Z: 19 15.292 2.069 0.486 0.541 0.889 0.667 CB 1.266 19 residues pruned to eliminate duplicates Z: 33 15.475 1.930 0.535 0.482 0.781 0.469 CB 1.203 33 residues pruned to eliminate duplicates Z: 19 15.209 2.028 0.486 0.492 0.889 0.667 CB 1.349 19 residues pruned to eliminate duplicates Z: 19 14.779 2.058 0.563 0.557 0.833 0.778 CB 1.229 19 residues pruned to eliminate duplicates Z: 19 18.523 1.975 0.600 0.564 0.889 0.611 CB 1.461 17 residues pruned to eliminate duplicates Z: 7 7.602 1.769 0.251 0.505 1.000 0.667 O 1.395 7 residues pruned to eliminate duplicates Z: 6 6.046 1.836 0.264 0.378 1.000 0.600 O 1.328 6 residues pruned to eliminate duplicates Z: 9 6.675 1.928 -0.128 0.576 1.000 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 18 7.679 1.890 0.188 0.369 0.765 0.412 CB 1.248 19 residues pruned to eliminate duplicates Z: 7 4.239 1.754 0.067 0.566 1.000 0.333 CB 0.867 7 residues pruned to eliminate duplicates Z: 17 10.317 1.961 0.207 0.410 0.875 0.562 CB 1.368 17 residues pruned to eliminate duplicates Z: 7 3.164 1.691 0.668 0.206 0.667 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 4.999 1.937 0.508 0.332 0.500 0.500 CA 1.679 7 residues pruned to eliminate duplicates Z: 9 3.555 1.924 0.384 0.243 0.500 0.375 CB 1.270 9 residues pruned to eliminate duplicates Z: 13 5.105 1.641 0.325 0.199 0.750 0.250 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 9.822 1.747 0.496 0.647 1.000 0.667 CA 1.337 6 residues pruned to eliminate duplicates Z: 6 12.748 1.887 0.644 0.731 1.000 0.400 CB 1.493 7 residues pruned to eliminate duplicates Z: 6 7.075 1.740 0.535 0.767 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 21 16.012 1.966 0.501 0.580 0.850 0.500 CB 1.321 21 residues pruned to eliminate duplicates Z: 20 11.551 1.886 0.300 0.521 0.895 0.579 CB 1.183 20 residues pruned to eliminate duplicates Z: 23 19.614 2.125 0.446 0.671 0.909 0.636 CB 1.279 23 residues pruned to eliminate duplicates Z: 36 20.130 1.996 0.416 0.535 0.914 0.571 CB 1.272 36 residues pruned to eliminate duplicates Z: 28 20.386 2.120 0.417 0.579 0.926 0.519 CB 1.308 28 residues pruned to eliminate duplicates Z: 31 18.335 2.097 0.382 0.522 0.867 0.500 CB 1.304 31 residues pruned to eliminate duplicates Z: 18 23.648 2.134 0.501 0.723 1.000 0.706 CB 1.464 18 residues pruned to eliminate duplicates Z: 32 20.374 2.019 0.423 0.566 0.935 0.645 CB 1.277 32 residues pruned to eliminate duplicates Z: 29 22.384 2.058 0.506 0.622 0.929 0.714 CB 1.310 29 residues pruned to eliminate duplicates Z: 32 19.203 1.965 0.517 0.458 0.903 0.484 CB 1.337 32 residues pruned to eliminate duplicates Z: 18 7.668 2.074 0.356 0.296 0.765 0.471 CB 1.086 18 residues pruned to eliminate duplicates Z: 33 14.691 1.921 0.378 0.403 0.812 0.500 CB 1.337 33 residues pruned to eliminate duplicates Z: 12 6.182 1.990 0.308 0.406 0.727 0.455 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 4.616 1.823 0.138 0.401 0.800 0.300 CB 0.976 11 residues pruned to eliminate duplicates Z: 11 6.062 2.108 0.474 0.421 0.700 0.300 CB 0.957 11 residues pruned to eliminate duplicates Z: 14 9.656 2.111 0.085 0.307 0.923 0.385 CB 1.569 14 residues pruned to eliminate duplicates Z: 12 6.473 2.147 0.255 0.423 0.727 0.182 CB 1.079 12 residues pruned to eliminate duplicates Z: 17 9.036 2.137 0.329 0.281 0.812 0.438 CB 1.254 17 residues pruned to eliminate duplicates Z: 19 7.908 2.152 0.137 0.332 0.778 0.333 CB 1.176 34 residues pruned to eliminate duplicates Z: 31 8.825 1.977 0.269 0.268 0.800 0.333 CB 1.046 31 residues pruned to eliminate duplicates Z: 27 7.236 1.985 0.277 0.271 0.769 0.269 CB 0.945 27 residues pruned to eliminate duplicates Z: 16 7.811 2.137 0.168 0.346 0.867 0.400 CB 1.103 16 residues pruned to eliminate duplicates Z: 19 8.885 1.918 0.363 0.325 0.778 0.444 CB 1.249 11 residues pruned to eliminate duplicates Z: 15 10.995 1.978 0.253 0.634 0.786 0.643 CB 1.330 10 residues pruned to eliminate duplicates Z: 14 10.505 1.756 0.963 0.554 0.846 0.308 CB 0.948 16 residues pruned to eliminate duplicates Z: 14 15.688 1.848 0.576 0.756 1.000 0.615 CB 1.189 14 residues pruned to eliminate duplicates Z: 12 8.678 1.779 0.438 0.404 0.909 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 18 7.825 1.855 0.146 0.293 0.882 0.471 N 1.276 18 residues pruned to eliminate duplicates Z: 15 6.860 1.827 0.280 0.257 0.857 0.571 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 7.864 1.820 0.165 0.316 0.882 0.294 N 1.250 18 residues pruned to eliminate duplicates Z: 13 6.879 1.931 0.236 0.306 0.833 0.333 N 1.239 13 residues pruned to eliminate duplicates Z: 28 9.856 2.050 0.253 0.258 0.778 0.333 CB 1.253 28 residues pruned to eliminate duplicates Z: 8 6.385 1.989 0.100 0.331 1.000 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 26 10.660 1.984 0.422 0.316 0.800 0.440 CB 1.158 26 residues pruned to eliminate duplicates Z: 12 5.662 1.953 -0.094 0.383 0.818 0.545 CB 1.336 12 residues pruned to eliminate duplicates Z: 22 8.681 2.009 0.334 0.228 0.857 0.333 CB 1.133 22 residues pruned to eliminate duplicates Z: 9 6.146 1.862 0.110 0.502 0.875 0.500 CB 1.199 6 residues pruned to eliminate duplicates Z: 6 5.808 1.785 0.073 0.810 1.000 1.000 CB 1.035 6 residues pruned to eliminate duplicates Z: 6 7.229 1.987 0.578 0.680 1.000 0.600 CB 0.874 6 residues pruned to eliminate duplicates Z: 10 8.929 1.749 0.450 0.537 0.889 0.444 N 1.273 8 residues pruned to eliminate duplicates Z: 11 11.540 1.831 0.233 0.721 1.000 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 12 7.762 1.730 0.214 0.582 0.818 0.545 CB 1.259 11 residues pruned to eliminate duplicates Z: 14 7.176 1.655 0.042 0.725 0.923 0.615 CB 1.021 14 residues pruned to eliminate duplicates Z: 23 14.183 1.818 0.353 0.544 0.909 0.364 CB 1.295 25 residues pruned to eliminate duplicates Z: 11 10.993 1.778 0.338 0.802 1.000 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 24 13.189 1.803 0.161 0.565 0.957 0.391 CB 1.289 24 residues pruned to eliminate duplicates Z: 11 11.055 1.760 0.282 0.834 1.000 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 14 8.569 1.749 0.350 0.650 0.846 0.615 CB 1.035 14 residues pruned to eliminate duplicates Z: 25 11.941 1.790 0.283 0.550 0.875 0.458 CB 1.155 25 residues pruned to eliminate duplicates Z: 23 14.588 1.841 0.272 0.549 0.955 0.318 CB 1.326 23 residues pruned to eliminate duplicates Z: 24 12.581 1.804 0.266 0.538 0.913 0.391 CB 1.213 24 residues pruned to eliminate duplicates Z: 25 12.794 1.801 0.371 0.509 0.875 0.500 CB 1.198 25 residues pruned to eliminate duplicates Z: 24 13.006 1.745 0.416 0.464 0.870 0.391 N 1.309 24 residues pruned to eliminate duplicates Z: 15 9.967 1.667 0.301 0.669 0.857 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 25 12.909 1.770 0.327 0.527 0.917 0.458 CB 1.191 25 residues pruned to eliminate duplicates Z: 27 11.403 1.718 0.257 0.484 0.885 0.462 CB 1.189 27 residues pruned to eliminate duplicates Z: 16 8.107 1.727 0.323 0.409 0.800 0.333 CB 1.259 16 residues pruned to eliminate duplicates Z: 25 15.379 1.797 0.547 0.496 0.875 0.458 CB 1.296 25 residues pruned to eliminate duplicates Z: 26 13.694 1.757 0.325 0.555 0.920 0.600 CB 1.213 26 residues pruned to eliminate duplicates Z: 10 8.090 1.885 0.164 0.389 0.889 0.667 N 1.554 9 residues pruned to eliminate duplicates Z: 6 4.447 2.107 0.349 0.287 0.600 0.600 N 1.481 6 residues pruned to eliminate duplicates Z: 18 12.711 2.115 0.448 0.341 0.706 0.471 CB 1.695 18 residues pruned to eliminate duplicates Z: 20 16.584 2.113 0.477 0.309 0.947 0.474 CB 1.589 20 residues pruned to eliminate duplicates Z: 20 16.303 2.056 0.658 0.338 0.789 0.368 CB 1.658 20 residues pruned to eliminate duplicates Z: 19 12.792 2.139 0.259 0.364 0.833 0.500 CB 1.555 19 residues pruned to eliminate duplicates Z: 21 11.594 1.967 0.452 0.344 0.750 0.550 CB 1.435 18 residues pruned to eliminate duplicates Z: 7 5.869 1.897 0.200 0.498 0.833 0.167 CA 1.266 7 residues pruned to eliminate duplicates Z: 19 11.245 2.069 0.470 0.281 0.667 0.333 N 1.673 19 residues pruned to eliminate duplicates Z: 20 12.979 2.020 0.484 0.309 0.789 0.263 N 1.555 20 residues pruned to eliminate duplicates Z: 20 15.375 2.071 0.450 0.310 0.895 0.526 CB 1.620 20 residues pruned to eliminate duplicates Z: 14 10.061 1.900 0.590 0.259 0.769 0.308 CB 1.582 14 residues pruned to eliminate duplicates Z: 21 11.213 2.033 0.431 0.322 0.750 0.350 CB 1.398 21 residues pruned to eliminate duplicates Z: 21 12.607 2.053 0.400 0.300 0.850 0.450 CB 1.442 12 residues pruned to eliminate duplicates Z: 6 3.269 1.629 0.183 0.676 0.800 0.400 CB 0.806 Z: 9 9.141 1.845 0.177 0.771 1.000 0.875 N 1.171 9 residues pruned to eliminate duplicates Z: 15 13.214 1.824 0.255 0.612 0.929 0.714 N 1.495 18 residues pruned to eliminate duplicates Z: 11 11.954 1.668 0.608 0.592 0.900 0.400 N 1.433 11 residues pruned to eliminate duplicates Z: 14 10.731 1.772 0.519 0.443 0.846 0.615 N 1.386 14 residues pruned to eliminate duplicates Z: 15 13.434 1.856 0.303 0.619 0.929 0.643 N 1.429 15 residues pruned to eliminate duplicates Z: 11 12.018 1.846 0.430 0.755 0.900 0.600 N 1.276 11 residues pruned to eliminate duplicates Z: 19 10.884 1.657 0.375 0.520 0.944 0.556 N 1.168 19 residues pruned to eliminate duplicates Z: 14 13.164 1.875 0.318 0.670 1.000 0.769 N 1.263 14 residues pruned to eliminate duplicates Z: 14 13.307 1.870 0.499 0.592 0.923 0.615 N 1.307 14 residues pruned to eliminate duplicates Z: 26 12.438 1.760 0.308 0.538 0.840 0.560 CB 1.240 20 residues pruned to eliminate duplicates Z: 10 9.282 1.800 0.342 0.583 0.778 0.444 O 1.520 10 residues pruned to eliminate duplicates Z: 19 10.801 1.694 0.332 0.581 0.889 0.444 N 1.174 19 residues pruned to eliminate duplicates Z: 16 11.975 1.802 0.783 0.539 0.733 0.333 CB 1.263 16 residues pruned to eliminate duplicates Z: 14 8.149 1.784 0.285 0.576 0.846 0.692 CB 1.082 14 residues pruned to eliminate duplicates Z: 12 5.715 1.812 0.278 0.405 0.636 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 15 6.592 1.852 0.204 0.335 0.857 0.429 CB 1.104 15 residues pruned to eliminate duplicates Z: 10 7.336 1.926 0.341 0.487 0.889 0.556 CB 1.080 10 residues pruned to eliminate duplicates Z: 27 19.074 1.834 0.353 0.664 0.885 0.654 CB 1.464 27 residues pruned to eliminate duplicates Z: 21 19.572 1.846 0.416 0.687 0.950 0.750 CB 1.485 21 residues pruned to eliminate duplicates Z: 22 19.112 1.879 0.595 0.669 0.857 0.571 CB 1.389 22 residues pruned to eliminate duplicates Z: 24 18.513 1.875 0.500 0.645 0.913 0.435 CB 1.314 24 residues pruned to eliminate duplicates Z: 21 18.451 1.883 0.419 0.721 0.900 0.650 CB 1.405 21 residues pruned to eliminate duplicates Z: 8 6.542 1.719 0.928 0.426 0.714 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 11 6.946 1.674 0.432 0.669 0.700 0.500 CB 1.120 10 residues pruned to eliminate duplicates Z: 9 13.235 1.710 0.888 0.764 1.000 0.625 CB 1.146 11 residues pruned to eliminate duplicates Z: 16 10.425 1.776 0.267 0.828 0.867 0.667 CB 1.039 16 residues pruned to eliminate duplicates Z: 28 14.469 1.770 0.440 0.558 0.815 0.593 CB 1.267 35 residues pruned to eliminate duplicates Z: 13 24.703 2.111 0.778 0.791 1.000 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 14 21.205 2.103 0.652 0.750 0.923 0.538 CB 1.467 14 residues pruned to eliminate duplicates Z: 14 21.829 2.162 0.586 0.773 0.923 0.462 CB 1.502 14 residues pruned to eliminate duplicates Z: 11 17.550 2.177 0.428 0.687 1.000 0.600 CB 1.504 11 residues pruned to eliminate duplicates Z: 13 16.597 2.188 0.343 0.606 0.833 0.417 N 1.769 13 residues pruned to eliminate duplicates Z: 10 17.896 2.212 0.489 0.729 1.000 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 19.503 2.143 0.414 0.653 1.000 0.455 N 1.684 12 residues pruned to eliminate duplicates Z: 12 18.251 2.161 0.523 0.593 0.909 0.364 N 1.683 12 residues pruned to eliminate duplicates Z: 11 17.155 2.161 0.360 0.681 1.000 0.400 CB 1.563 11 residues pruned to eliminate duplicates Z: 13 17.624 2.041 0.543 0.594 1.000 0.500 CB 1.477 13 residues pruned to eliminate duplicates Z: 12 6.723 1.740 0.500 0.440 0.818 0.545 CB 1.011 16 residues pruned to eliminate duplicates Z: 15 22.411 2.037 0.586 0.856 1.000 0.786 CB 1.366 18 residues pruned to eliminate duplicates Z: 16 22.648 1.986 0.521 0.864 0.933 0.733 CB 1.520 16 residues pruned to eliminate duplicates Z: 12 8.223 1.866 0.825 0.527 0.727 0.455 CB 0.975 12 residues pruned to eliminate duplicates Z: 8 4.370 1.949 0.328 0.515 0.714 0.714 CB 0.880 Z: 6 2.465 2.027 0.033 0.636 0.800 0.400 CB 0.579 6 residues pruned to eliminate duplicates Z: 6 3.871 2.020 0.263 0.691 0.800 0.600 CB 0.712 9 residues pruned to eliminate duplicates Z: 6 4.747 2.070 0.107 0.734 1.000 1.000 CB 0.751 6 residues pruned to eliminate duplicates 395 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 6 E: 6 F: 9 G: 9 H: 22 I: 17 J: 19 K: 22 L: 17 M: 8 N: 8 O: 11 P: 14 Q: 31 R: 20 S: 6 T: 49 U: 11 V: 25 W: 20 X: 29 Y: 14 CC for partial structure against native data = 20.35 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.561, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.704, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3371 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 14.892 1.967 0.307 0.499 0.947 0.737 CB 1.404 B: 25 16.860 1.998 0.499 0.484 0.917 0.625 CB 1.275 21 residues pruned to eliminate duplicates C: 18 18.694 2.131 0.285 0.875 0.941 0.882 CB 1.279 D: 10 6.675 1.996 0.664 0.162 0.778 0.333 N 1.301 E: 6 3.438 1.700 0.166 0.283 0.800 0.400 CB 1.238 F: 11 15.647 2.049 0.408 0.795 1.000 0.800 CB 1.324 G: 6 2.916 1.748 0.192 0.296 0.600 0.400 N 1.311 6 residues pruned to eliminate duplicates H: 9 21.443 2.166 0.741 0.797 1.000 0.625 CB 1.550 9 residues pruned to eliminate duplicates I: 13 17.109 2.076 0.696 0.892 1.000 0.750 CB 1.008 12 residues pruned to eliminate duplicates J: 12 16.061 1.919 0.630 0.807 1.000 0.818 CB 1.185 K: 7 7.052 1.854 0.339 0.728 0.833 0.833 CB 1.134 L: 10 11.845 1.866 0.284 0.731 0.889 0.778 CB 1.505 9 residues pruned to eliminate duplicates M: 11 11.762 1.916 0.646 0.736 0.800 0.500 N 1.193 N: 12 13.069 1.954 0.569 0.703 0.818 0.545 CB 1.306 12 residues pruned to eliminate duplicates O: 8 15.424 2.249 0.285 0.805 1.000 0.714 CB 1.546 8 residues pruned to eliminate duplicates P: 6 10.605 1.953 0.565 0.758 1.000 0.800 CB 1.234 6 residues pruned to eliminate duplicates Q: 12 13.601 2.018 0.534 0.679 0.909 0.545 CB 1.237 10 residues pruned to eliminate duplicates R: 7 8.429 1.929 0.822 0.840 1.000 1.000 N 0.731 S: 14 7.438 1.933 0.257 0.332 0.692 0.462 CB 1.475 T: 14 8.231 1.926 0.332 0.236 0.846 0.385 CB 1.428 13 residues pruned to eliminate duplicates U: 10 11.380 2.209 0.290 0.486 0.889 0.556 CB 1.520 10 residues pruned to eliminate duplicates V: 10 22.489 2.148 0.860 0.803 0.889 0.667 CA 1.620 11 residues pruned to eliminate duplicates W: 15 15.365 1.908 0.402 0.840 0.857 0.714 CB 1.337 11 residues pruned to eliminate duplicates X: 7 6.565 1.773 -0.135 0.764 1.000 0.833 CB 1.383 Y: 6 4.753 1.714 0.046 0.718 1.000 0.600 O 0.974 Z: 8 7.576 1.843 0.331 0.375 0.857 0.429 CB 1.557 Z: 15 13.730 1.897 0.230 0.862 1.000 0.786 CB 1.155 Z: 7 3.630 1.526 0.127 0.352 0.833 0.333 O 1.214 Z: 11 3.792 1.550 -0.031 0.352 0.900 0.500 CB 1.042 Z: 10 7.430 1.918 0.179 0.274 1.000 0.444 CB 1.415 10 residues pruned to eliminate duplicates Z: 12 5.790 1.759 0.192 0.741 0.818 0.455 CB 0.820 Z: 11 10.343 1.823 0.321 0.779 1.000 0.600 CB 1.062 12 residues pruned to eliminate duplicates Z: 11 14.635 1.829 0.572 0.849 1.000 0.900 CB 1.194 11 residues pruned to eliminate duplicates Z: 8 10.783 1.946 0.284 0.730 1.000 0.571 CB 1.325 Z: 7 11.560 2.028 0.419 0.832 0.833 0.500 CB 1.476 7 residues pruned to eliminate duplicates Z: 13 16.394 1.943 0.760 0.755 1.000 0.667 CB 1.103 13 residues pruned to eliminate duplicates Z: 13 5.312 1.602 0.081 0.466 0.833 0.500 N 1.100 11 residues pruned to eliminate duplicates Z: 11 4.972 1.760 0.796 0.312 0.800 0.500 CB 0.766 Z: 8 6.752 1.548 0.127 0.769 1.000 0.857 O 1.153 9 residues pruned to eliminate duplicates Z: 20 9.571 1.995 0.362 0.386 0.684 0.526 CB 1.333 8 1.574 1.444 0.269 0.209 0.571 0.286 CB 0.801 ? Z: 14 11.878 1.922 0.065 0.842 1.000 0.692 CB 1.199 14 residues pruned to eliminate duplicates Z: 7 6.581 1.700 0.419 0.751 0.833 0.667 CB 1.068 Z: 14 22.372 2.009 0.556 0.841 1.000 0.769 CB 1.480 16 residues pruned to eliminate duplicates Z: 8 6.535 1.751 0.180 0.720 0.857 0.571 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 4.661 1.686 0.106 0.787 0.857 0.714 CB 0.857 8 residues pruned to eliminate duplicates Z: 7 4.362 1.466 0.356 0.738 0.833 0.500 CB 0.868 Z: 8 8.700 1.813 0.343 0.363 1.000 0.714 N 1.566 8 residues pruned to eliminate duplicates Z: 8 12.670 1.817 0.629 0.732 0.857 0.714 N 1.532 Z: 12 15.122 1.886 0.467 0.788 0.909 0.727 CB 1.407 10 residues pruned to eliminate duplicates Z: 8 11.412 1.822 0.666 0.804 1.000 0.714 CB 1.090 7 residues pruned to eliminate duplicates Z: 9 4.105 1.751 0.492 0.343 0.750 0.500 CB 0.878 Z: 14 12.718 1.967 0.071 0.890 0.923 0.769 N 1.304 7 residues pruned to eliminate duplicates Z: 10 9.686 2.018 0.281 0.475 0.889 0.556 CB 1.441 11 residues pruned to eliminate duplicates Z: 14 14.993 1.834 0.593 0.800 0.846 0.615 CB 1.294 14 residues pruned to eliminate duplicates Z: 10 9.049 1.768 0.240 0.784 0.889 0.444 N 1.206 Z: 7 2.888 1.536 -0.156 0.562 0.833 0.667 CB 1.027 6 residues pruned to eliminate duplicates Z: 25 12.975 1.981 0.413 0.424 0.792 0.542 CB 1.292 25 residues pruned to eliminate duplicates Z: 8 3.776 1.791 0.708 0.430 0.857 0.714 CB 0.585 Z: 11 7.709 1.703 0.117 0.570 1.000 0.800 CB 1.198 Z: 13 11.413 1.884 0.096 0.804 0.917 0.667 CB 1.335 14 residues pruned to eliminate duplicates Z: 6 3.138 1.420 0.958 0.578 0.800 0.600 N 0.585 Z: 8 5.453 1.748 -0.110 0.671 0.857 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 3.577 1.743 0.243 0.280 0.571 0.571 N 1.400 Z: 7 7.705 1.611 0.389 0.840 1.000 0.833 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 4.095 1.688 0.091 0.712 0.800 0.800 N 1.026 6 residues pruned to eliminate duplicates Z: 14 7.951 1.648 0.310 0.371 0.923 0.615 CB 1.270 Z: 7 2.087 1.381 0.065 0.237 0.667 0.500 N 1.180 Z: 6 3.616 1.638 0.445 0.501 0.800 0.400 CB 0.853 Z: 9 7.578 1.719 0.218 0.757 0.875 0.625 N 1.164 9 residues pruned to eliminate duplicates Z: 7 7.310 2.006 0.372 0.501 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 9 3.619 1.507 0.137 0.552 0.625 0.375 N 1.135 Z: 22 8.487 1.899 0.368 0.278 0.714 0.476 CB 1.283 12 residues pruned to eliminate duplicates Z: 17 11.906 1.870 0.446 0.809 0.875 0.625 CB 0.961 17 residues pruned to eliminate duplicates Z: 12 12.870 1.926 0.781 0.749 0.818 0.455 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 2.628 1.386 -0.042 0.592 0.800 0.600 CB 1.013 Z: 14 19.820 1.962 0.329 0.909 1.000 0.923 CB 1.496 14 residues pruned to eliminate duplicates 6 1.854 1.513 -0.266 0.626 1.000 0.600 CB 0.663 ? Z: 14 10.867 1.992 0.422 0.410 0.846 0.538 CB 1.382 14 residues pruned to eliminate duplicates Z: 8 19.071 2.036 0.796 0.758 1.000 0.571 CB 1.567 8 residues pruned to eliminate duplicates 8 1.456 1.625 0.000 0.346 0.429 0.286 CB 0.933 ? Z: 13 13.328 1.897 0.843 0.727 0.750 0.500 N 1.196 13 residues pruned to eliminate duplicates Z: 16 11.783 1.865 0.409 0.736 0.800 0.467 CB 1.171 17 residues pruned to eliminate duplicates Z: 7 4.824 1.457 0.444 0.234 1.000 0.500 O 1.276 Z: 8 6.593 2.125 0.212 0.531 0.857 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 11 4.076 1.640 -0.034 0.387 0.900 0.700 CB 1.019 11 residues pruned to eliminate duplicates Z: 11 4.829 1.554 0.158 0.379 0.900 0.600 N 1.073 11 residues pruned to eliminate duplicates Z: 6 2.604 1.294 0.399 0.514 0.800 0.600 CB 0.793 Z: 16 9.893 1.985 0.326 0.321 1.000 0.467 CB 1.183 16 residues pruned to eliminate duplicates Z: 6 4.337 1.761 0.144 0.396 0.800 0.400 C 1.344 Z: 11 7.856 1.589 0.749 0.498 0.800 0.300 N 1.120 10 residues pruned to eliminate duplicates Z: 13 15.180 1.763 0.810 0.831 0.917 0.500 CB 1.126 13 residues pruned to eliminate duplicates Z: 11 7.233 1.553 0.606 0.675 0.800 0.500 CB 0.975 Z: 9 3.838 1.545 0.521 0.323 0.625 0.375 N 1.123 6 residues pruned to eliminate duplicates Z: 7 4.986 1.662 0.565 0.456 0.833 0.667 CB 0.982 Z: 12 17.965 1.984 0.808 0.789 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates 6 1.802 1.311 0.135 0.461 0.800 0.600 CB 0.704 ? Z: 10 9.421 2.039 0.380 0.486 0.889 0.667 CB 1.273 Z: 6 3.476 1.347 0.684 0.480 0.800 0.600 CB 0.874 Z: 35 14.193 1.865 0.588 0.386 0.794 0.500 CB 1.168 32 residues pruned to eliminate duplicates Z: 6 3.177 1.489 0.475 0.291 0.800 0.600 CB 1.022 Z: 8 5.445 1.688 0.280 0.443 1.000 0.286 CB 1.010 8 residues pruned to eliminate duplicates Z: 12 11.169 1.555 0.552 0.802 0.909 0.636 CB 1.179 7 residues pruned to eliminate duplicates Z: 6 5.792 1.733 0.667 0.559 0.800 0.600 CB 1.059 Z: 18 11.805 2.010 0.540 0.526 0.824 0.412 CB 1.095 18 residues pruned to eliminate duplicates Z: 6 3.915 1.652 0.516 0.309 0.800 0.400 CB 1.080 Z: 11 14.849 2.104 0.693 0.757 0.800 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 7 5.075 1.437 0.148 0.490 1.000 0.500 CB 1.269 Z: 6 3.182 1.465 0.275 0.316 0.800 0.200 CB 1.166 Z: 12 16.012 2.032 0.212 0.922 1.000 1.000 CB 1.378 12 residues pruned to eliminate duplicates Z: 6 4.045 1.541 0.674 0.581 0.800 0.400 N 0.811 Z: 17 10.482 2.042 0.430 0.422 0.812 0.375 CB 1.199 17 residues pruned to eliminate duplicates Z: 16 8.906 1.616 0.471 0.461 0.867 0.400 CB 1.161 15 residues pruned to eliminate duplicates Z: 8 2.794 1.479 0.339 0.348 0.714 0.429 CB 0.880 Z: 6 3.092 1.490 1.627 0.738 0.800 0.600 CB 0.357 Z: 11 9.714 1.548 0.450 0.779 0.900 0.500 N 1.190 11 residues pruned to eliminate duplicates Z: 6 2.812 1.437 0.537 0.463 0.600 0.400 N 0.985 Z: 13 9.222 1.864 0.226 0.547 0.750 0.500 N 1.484 13 residues pruned to eliminate duplicates Z: 7 6.522 1.712 0.600 0.528 0.667 0.500 CA 1.419 5 residues pruned to eliminate duplicates Z: 7 3.361 1.353 0.493 0.359 0.833 0.333 CB 0.949 Z: 7 2.955 1.609 -0.076 0.495 0.833 0.333 N 0.980 7 residues pruned to eliminate duplicates Z: 7 4.377 1.924 0.611 0.901 1.000 1.000 CB 0.412 Z: 8 4.803 1.636 0.116 0.638 0.857 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 6.646 1.929 0.296 0.594 0.833 0.667 N 1.190 7 residues pruned to eliminate duplicates Z: 14 5.397 1.694 0.507 0.277 0.692 0.462 CB 1.090 14 residues pruned to eliminate duplicates Z: 14 7.688 1.746 0.464 0.457 0.846 0.615 CB 1.030 14 residues pruned to eliminate duplicates Z: 11 3.733 1.582 0.208 0.309 0.800 0.300 CB 0.954 11 residues pruned to eliminate duplicates Z: 14 15.115 2.016 0.489 0.689 0.923 0.462 CB 1.272 14 residues pruned to eliminate duplicates Z: 9 20.270 2.148 0.654 0.807 1.000 0.500 CB 1.544 9 residues pruned to eliminate duplicates Z: 16 15.208 1.687 0.762 0.723 1.000 0.600 CB 1.079 14 residues pruned to eliminate duplicates Z: 10 6.934 1.881 0.331 0.347 0.778 0.444 CB 1.400 10 residues pruned to eliminate duplicates 7 1.520 1.961 0.199 0.183 0.333 0.333 CB 1.160 ? Z: 8 2.772 1.389 0.145 0.346 0.714 0.286 O 1.091 Z: 6 6.865 1.992 0.926 0.855 1.000 0.800 CB 0.590 6 residues pruned to eliminate duplicates Z: 9 5.751 1.749 0.310 0.356 0.875 0.125 N 1.184 Z: 31 14.338 1.984 0.416 0.466 0.833 0.400 CB 1.157 36 residues pruned to eliminate duplicates Z: 20 10.715 1.643 0.421 0.574 0.895 0.421 CB 1.096 19 residues pruned to eliminate duplicates Z: 7 3.348 1.628 0.470 0.347 0.500 0.333 O 1.348 Z: 8 3.272 1.373 0.574 0.071 0.857 0.429 C 1.168 Z: 9 5.078 1.724 0.216 0.497 0.750 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 5.323 1.613 0.379 0.782 0.875 0.500 CB 0.755 Z: 7 5.743 1.742 0.335 0.498 0.833 0.500 CB 1.213 Z: 9 5.368 1.471 0.496 0.345 1.000 0.750 C 1.021 Z: 12 15.174 1.983 0.337 0.869 1.000 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 5.135 1.546 0.606 0.739 0.800 0.400 CB 0.933 Z: 6 4.332 1.466 0.906 0.609 0.800 0.400 N 0.781 6 residues pruned to eliminate duplicates Z: 20 8.003 1.592 0.374 0.567 0.789 0.368 CB 0.996 20 residues pruned to eliminate duplicates Z: 7 4.907 1.599 -0.016 0.621 1.000 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 10 4.234 1.962 0.345 0.268 0.667 0.333 CB 1.045 Z: 8 4.782 1.454 0.513 0.594 0.857 0.571 CB 0.877 9 residues pruned to eliminate duplicates Z: 6 2.748 1.481 0.121 0.391 0.800 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 8 4.287 1.827 0.211 0.823 0.857 0.571 CB 0.646 Z: 9 5.601 1.635 0.703 0.540 0.625 0.500 CB 1.095 Z: 8 3.654 1.745 0.173 0.210 0.857 0.429 CB 1.109 Z: 24 12.674 1.684 0.349 0.536 0.870 0.391 CB 1.291 24 residues pruned to eliminate duplicates Z: 13 5.233 1.686 0.514 0.458 0.500 0.250 CB 1.235 Z: 12 6.075 1.587 0.152 0.726 1.000 0.364 CB 0.817 12 residues pruned to eliminate duplicates Z: 6 2.349 1.425 0.021 0.288 0.800 0.400 O 1.145 Z: 8 2.429 1.606 0.347 0.719 0.857 0.571 CB 0.406 Z: 7 6.541 1.831 0.236 0.518 0.833 0.833 CB 1.390 Z: 9 3.058 1.581 0.454 0.449 0.750 0.375 CB 0.661 Z: 7 2.476 1.267 0.213 0.435 0.833 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 10 4.154 1.453 0.093 0.337 0.889 0.556 C 1.172 Z: 9 4.939 1.546 0.666 0.285 0.750 0.500 O 1.152 9 residues pruned to eliminate duplicates Z: 7 2.147 1.269 0.413 0.253 0.833 0.333 CB 0.779 Z: 7 8.230 1.857 0.329 0.738 0.833 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 3.407 1.567 0.188 0.776 0.875 0.625 CB 0.579 9 residues pruned to eliminate duplicates Z: 9 5.784 1.644 0.719 0.270 0.750 0.500 CB 1.253 Z: 11 4.652 1.711 0.339 0.658 0.600 0.400 CB 0.924 9 residues pruned to eliminate duplicates Z: 10 4.847 1.559 0.814 0.226 0.667 0.444 CB 1.180 Z: 6 3.557 1.276 0.557 0.610 1.000 0.400 N 0.722 Z: 7 6.228 1.637 0.427 0.387 1.000 0.667 CB 1.228 Z: 15 16.564 1.757 0.933 0.724 0.929 0.714 CB 1.147 15 residues pruned to eliminate duplicates Z: 12 6.735 1.672 0.329 0.706 0.818 0.636 CB 0.926 Z: 6 3.950 1.458 0.760 0.543 0.800 0.800 N 0.825 Z: 20 9.395 1.852 0.575 0.281 0.789 0.474 CB 1.198 20 residues pruned to eliminate duplicates Z: 8 15.426 2.029 0.676 0.674 1.000 0.857 CB 1.460 8 residues pruned to eliminate duplicates Z: 6 4.782 1.515 0.692 0.486 0.800 0.600 O 1.057 6 1.852 1.390 0.120 0.412 0.800 0.800 CB 0.729 ? Z: 7 3.737 1.491 0.589 0.755 1.000 0.833 CB 0.513 Z: 12 5.135 1.826 0.143 0.411 0.818 0.545 CB 0.995 12 residues pruned to eliminate duplicates Z: 11 4.723 1.457 0.438 0.420 0.700 0.400 CB 1.108 Z: 7 4.496 1.493 0.551 0.519 0.833 0.333 CB 0.933 Z: 32 14.649 1.921 0.509 0.427 0.839 0.452 CB 1.167 32 residues pruned to eliminate duplicates Z: 6 3.808 1.418 0.693 0.540 0.800 0.800 N 0.853 Z: 7 5.380 1.569 0.755 0.447 0.667 0.333 CB 1.263 Z: 13 14.675 1.911 0.324 0.908 1.000 0.917 CB 1.189 15 residues pruned to eliminate duplicates Z: 9 11.704 2.061 0.571 0.447 0.875 0.500 CB 1.542 9 residues pruned to eliminate duplicates 6 1.935 1.783 0.042 0.531 1.000 0.200 CB 0.452 ? Z: 14 9.510 1.747 0.401 0.575 0.769 0.538 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 5.266 1.505 0.757 0.309 0.818 0.364 CB 0.907 Z: 9 3.879 1.749 0.260 0.260 0.750 0.375 CB 1.092 Z: 6 3.197 1.462 0.327 0.392 0.800 0.600 N 1.033 Z: 9 4.708 1.625 0.624 0.764 0.875 0.625 CB 0.570 8 residues pruned to eliminate duplicates Z: 7 3.121 1.495 0.206 0.403 0.833 0.667 CB 0.939 Z: 14 16.522 1.778 0.607 0.787 1.000 0.692 CB 1.246 15 residues pruned to eliminate duplicates Z: 7 2.603 1.506 0.927 0.249 0.500 0.333 CB 0.978 Z: 6 3.151 1.540 -0.001 0.599 0.800 0.400 C 1.041 Z: 16 6.683 1.700 0.619 0.295 0.733 0.400 CB 1.075 28 residues pruned to eliminate duplicates Z: 9 3.900 1.375 0.424 0.381 0.875 0.250 N 0.914 Z: 7 5.309 1.793 0.148 0.366 0.833 0.667 N 1.458 7 residues pruned to eliminate duplicates Z: 6 2.083 1.516 0.179 0.484 0.800 0.400 CB 0.662 Z: 15 8.674 1.684 0.239 0.521 1.000 0.286 CB 1.088 7 residues pruned to eliminate duplicates Z: 6 7.361 1.821 0.065 0.716 1.000 0.600 N 1.396 6 residues pruned to eliminate duplicates Z: 7 3.923 1.336 0.815 0.412 0.833 0.667 N 0.869 Z: 9 6.919 1.501 0.407 0.756 0.875 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 19 17.066 1.978 0.567 0.821 0.944 0.611 CB 1.040 19 residues pruned to eliminate duplicates 6 1.913 1.663 0.087 0.593 0.600 0.600 CB 0.722 ? 6 1.356 1.156 0.188 0.378 0.800 0.200 CB 0.629 ? Z: 7 2.411 1.141 -0.148 0.719 1.000 1.000 O 0.831 8 1.643 1.310 0.572 0.299 0.714 0.429 N 0.528 ? Z: 15 8.849 1.697 0.422 0.768 0.857 0.643 CB 0.902 9 residues pruned to eliminate duplicates Z: 9 4.405 1.704 -0.028 0.407 0.750 0.375 CB 1.382 8 residues pruned to eliminate duplicates Z: 6 3.996 1.793 0.404 0.436 0.800 0.800 CB 0.948 Z: 6 2.755 1.498 -0.130 0.702 0.800 0.600 CB 0.983 Z: 11 4.327 1.504 0.314 0.324 0.800 0.300 N 1.050 11 residues pruned to eliminate duplicates Z: 8 3.367 1.468 0.505 0.395 0.714 0.571 CB 0.901 6 1.584 1.229 0.573 0.292 0.600 0.400 CB 0.771 ? Z: 13 12.754 1.877 0.451 0.695 1.000 0.833 CB 1.132 Using tripeptides from previous cycle as seeds Z: 6 3.205 1.668 0.567 0.246 0.800 0.200 N 0.920 Z: 6 3.850 1.415 0.419 0.460 1.000 0.400 N 0.894 Z: 8 4.952 1.821 0.384 0.357 0.714 0.286 CB 1.213 Z: 6 3.791 1.528 0.252 0.264 1.000 0.200 N 1.160 Z: 9 5.088 1.720 0.271 0.860 0.750 0.500 CB 0.807 Z: 8 8.276 1.788 0.427 0.686 1.000 0.857 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 4.806 1.827 0.439 0.669 0.714 0.571 CB 0.827 8 residues pruned to eliminate duplicates Z: 10 7.165 1.719 0.531 0.520 1.000 0.556 CB 0.889 25 residues pruned to eliminate duplicates Z: 9 4.887 1.745 0.265 0.727 1.000 0.750 CB 0.638 9 residues pruned to eliminate duplicates Z: 10 3.912 1.647 0.488 0.600 0.778 0.667 CB 0.622 10 residues pruned to eliminate duplicates Z: 18 10.371 1.835 0.416 0.481 0.824 0.529 CB 1.198 18 residues pruned to eliminate duplicates Z: 11 7.302 1.812 0.840 0.722 0.700 0.600 CB 0.809 11 residues pruned to eliminate duplicates Z: 16 7.162 1.841 0.481 0.431 0.800 0.467 CB 0.911 16 residues pruned to eliminate duplicates Z: 12 14.140 2.085 0.520 0.532 0.909 0.545 CB 1.434 21 residues pruned to eliminate duplicates Z: 19 13.599 1.938 0.384 0.840 0.944 0.833 CB 0.944 19 residues pruned to eliminate duplicates Z: 16 9.257 2.001 0.445 0.338 0.800 0.400 CB 1.233 16 residues pruned to eliminate duplicates Z: 15 15.123 2.053 0.555 0.593 0.857 0.500 CB 1.352 15 residues pruned to eliminate duplicates Z: 14 13.001 2.069 0.668 0.721 0.769 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 10 11.162 2.007 0.575 0.668 0.889 0.333 CB 1.134 10 residues pruned to eliminate duplicates Z: 9 5.851 1.945 0.849 0.702 0.750 0.750 CB 0.638 9 residues pruned to eliminate duplicates Z: 13 14.689 2.068 0.664 0.753 0.917 0.833 CB 1.073 13 residues pruned to eliminate duplicates Z: 13 15.973 2.108 0.557 0.768 1.000 0.667 CB 1.107 13 residues pruned to eliminate duplicates Z: 12 15.950 2.187 0.410 0.810 1.000 0.818 CB 1.191 12 residues pruned to eliminate duplicates Z: 14 12.355 2.096 0.259 0.697 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 14 18.553 2.046 0.577 0.818 1.000 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 15 13.168 2.039 0.526 0.719 0.857 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 16 8.361 1.725 0.466 0.384 0.867 0.533 N 1.114 16 residues pruned to eliminate duplicates Z: 16 8.046 1.742 0.388 0.713 0.733 0.533 CB 0.966 16 residues pruned to eliminate duplicates Z: 17 9.462 1.887 0.297 0.501 0.875 0.688 CB 1.104 17 residues pruned to eliminate duplicates Z: 8 5.377 1.699 0.284 0.219 1.000 0.000 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 6.706 1.735 0.307 0.447 1.000 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 15 8.430 1.723 0.344 0.547 0.857 0.357 CB 1.085 14 residues pruned to eliminate duplicates Z: 8 8.237 1.730 0.341 0.682 0.857 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 3.470 1.599 0.263 0.317 0.667 0.222 N 1.052 10 residues pruned to eliminate duplicates Z: 8 7.499 1.999 0.334 0.673 0.714 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 9.502 1.965 0.342 0.658 0.857 0.429 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 8.085 1.914 0.087 0.638 0.889 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 7.151 1.887 0.172 0.613 0.875 0.500 N 1.174 9 residues pruned to eliminate duplicates Z: 8 8.749 1.923 0.240 0.674 0.857 0.714 N 1.378 8 residues pruned to eliminate duplicates Z: 14 9.170 1.983 0.272 0.584 0.846 0.462 CB 1.099 15 residues pruned to eliminate duplicates Z: 8 6.564 1.807 0.141 0.655 0.857 0.571 N 1.216 8 residues pruned to eliminate duplicates Z: 16 8.064 1.829 0.296 0.525 0.800 0.333 CB 1.071 9 residues pruned to eliminate duplicates Z: 6 2.024 1.635 0.265 0.290 0.800 0.400 CB 0.693 6 residues pruned to eliminate duplicates Z: 12 5.608 1.850 0.171 0.544 0.909 0.455 CB 0.822 12 residues pruned to eliminate duplicates Z: 15 8.597 1.828 0.250 0.510 1.000 0.500 CB 0.996 15 residues pruned to eliminate duplicates Z: 6 4.150 1.895 0.072 0.375 0.800 0.000 CB 1.305 5 residues pruned to eliminate duplicates Z: 17 15.721 1.800 0.436 0.815 1.000 0.750 CB 1.156 27 residues pruned to eliminate duplicates Z: 12 13.350 1.830 0.456 0.869 1.000 0.909 CB 1.104 12 residues pruned to eliminate duplicates Z: 12 12.427 1.809 0.437 0.769 0.909 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 13 13.031 1.777 0.553 0.684 0.833 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 17 13.710 1.808 0.457 0.702 0.875 0.625 CB 1.237 17 residues pruned to eliminate duplicates Z: 13 12.180 1.767 0.626 0.629 0.833 0.417 CB 1.301 13 residues pruned to eliminate duplicates Z: 12 7.809 1.833 0.286 0.510 0.818 0.455 CB 1.209 12 residues pruned to eliminate duplicates Z: 11 7.033 1.826 0.380 0.501 0.800 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 6 9.843 2.007 0.368 0.870 1.000 1.000 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 12.703 2.067 0.436 0.867 1.000 0.800 CB 1.400 6 residues pruned to eliminate duplicates Z: 10 8.996 1.716 0.645 0.651 1.000 0.556 N 0.922 10 residues pruned to eliminate duplicates Z: 10 8.997 1.756 0.482 0.858 1.000 0.778 CB 0.849 10 residues pruned to eliminate duplicates Z: 15 10.191 1.810 0.358 0.744 0.857 0.643 CB 1.040 11 residues pruned to eliminate duplicates Z: 12 10.082 1.831 0.335 0.818 0.909 0.636 CB 1.038 12 residues pruned to eliminate duplicates Z: 6 2.915 1.769 1.059 0.100 0.600 0.400 CB 0.995 Z: 11 7.460 1.819 0.347 0.762 0.800 0.600 CB 0.953 11 residues pruned to eliminate duplicates Z: 9 3.153 1.899 -0.091 0.663 0.750 0.125 CB 0.741 9 residues pruned to eliminate duplicates Z: 11 5.264 1.830 0.170 0.464 0.900 0.300 CB 0.897 10 residues pruned to eliminate duplicates Z: 12 11.658 1.656 0.789 0.863 0.909 0.818 CB 0.957 12 residues pruned to eliminate duplicates Z: 9 10.195 1.803 0.305 0.851 1.000 0.875 CB 1.134 9 residues pruned to eliminate duplicates Z: 15 9.325 1.740 0.363 0.640 0.786 0.429 CB 1.174 14 residues pruned to eliminate duplicates Z: 8 6.059 1.440 0.637 0.825 1.000 0.714 CB 0.733 8 residues pruned to eliminate duplicates Z: 12 6.911 1.603 0.568 0.428 0.818 0.545 CB 1.091 12 residues pruned to eliminate duplicates Z: 9 7.598 1.707 0.643 0.451 0.750 0.500 N 1.343 9 residues pruned to eliminate duplicates Z: 12 9.834 1.667 0.446 0.805 1.000 0.455 CB 0.943 12 residues pruned to eliminate duplicates Z: 12 6.985 1.650 0.253 0.565 0.818 0.545 N 1.168 12 residues pruned to eliminate duplicates Z: 11 10.687 1.768 0.311 0.562 1.000 0.600 N 1.373 11 residues pruned to eliminate duplicates Z: 12 8.655 1.727 0.170 0.652 0.818 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 14 16.158 1.733 0.440 0.851 1.000 0.846 CB 1.330 10 residues pruned to eliminate duplicates Z: 15 13.661 1.731 0.424 0.848 1.000 0.571 CB 1.099 15 residues pruned to eliminate duplicates Z: 6 6.723 1.526 0.452 0.625 1.000 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 7 2.414 1.417 0.765 0.390 0.833 0.500 CB 0.531 7 residues pruned to eliminate duplicates Z: 7 5.703 1.595 0.451 0.466 1.000 0.500 CB 1.041 Z: 7 5.692 1.474 0.541 0.713 0.833 0.500 N 1.012 8 residues pruned to eliminate duplicates Z: 9 8.329 1.457 0.390 0.860 1.000 0.875 CB 1.069 6 residues pruned to eliminate duplicates Z: 9 6.130 1.485 0.406 0.643 0.875 0.375 CB 1.038 9 residues pruned to eliminate duplicates Z: 9 4.891 1.440 0.332 0.702 0.750 0.375 CB 1.000 9 residues pruned to eliminate duplicates Z: 9 5.735 1.455 0.572 0.723 0.750 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 6.377 1.911 0.262 0.643 0.833 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 7.770 1.902 0.114 0.746 1.000 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 7 9.305 1.873 0.375 0.707 1.000 0.500 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 6.593 1.800 0.159 0.628 1.000 0.333 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 6.533 1.867 0.175 0.696 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 7 6.506 1.713 0.322 0.680 0.833 0.333 CB 1.193 7 residues pruned to eliminate duplicates Z: 7 4.858 1.580 0.641 0.761 0.833 0.667 CB 0.728 7 residues pruned to eliminate duplicates Z: 11 7.865 1.626 0.399 0.663 1.000 0.400 CB 0.941 12 residues pruned to eliminate duplicates Z: 10 5.177 1.558 0.549 0.672 0.667 0.333 CB 0.915 10 residues pruned to eliminate duplicates Z: 13 29.775 2.340 0.841 0.686 1.000 0.667 N 1.682 19 residues pruned to eliminate duplicates Z: 7 6.167 1.991 0.946 0.255 0.667 0.167 N 1.291 7 residues pruned to eliminate duplicates Z: 16 23.994 2.195 0.971 0.666 0.867 0.533 CB 1.417 16 residues pruned to eliminate duplicates Z: 14 27.602 2.366 0.673 0.677 0.923 0.462 N 1.780 14 residues pruned to eliminate duplicates Z: 14 31.532 2.324 0.981 0.710 0.923 0.615 N 1.701 14 residues pruned to eliminate duplicates Z: 10 24.469 2.134 1.101 0.796 1.000 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 14 29.526 2.304 0.920 0.722 1.000 0.615 N 1.515 14 residues pruned to eliminate duplicates Z: 16 28.833 2.273 0.895 0.654 0.933 0.533 CB 1.605 15 residues pruned to eliminate duplicates Z: 10 23.763 2.212 0.957 0.778 0.889 0.444 CB 1.611 10 residues pruned to eliminate duplicates Z: 14 30.213 2.350 0.951 0.699 0.923 0.615 N 1.651 14 residues pruned to eliminate duplicates Z: 10 24.433 2.271 0.990 0.778 0.889 0.778 CB 1.587 10 residues pruned to eliminate duplicates Z: 6 7.385 1.600 1.250 0.403 0.800 0.400 N 1.271 6 residues pruned to eliminate duplicates Z: 11 6.209 1.999 0.086 0.497 0.700 0.600 N 1.296 11 residues pruned to eliminate duplicates Z: 8 7.835 1.905 0.520 0.537 0.714 0.286 CB 1.380 8 residues pruned to eliminate duplicates Z: 14 12.912 1.873 0.316 0.731 0.846 0.692 CB 1.395 14 residues pruned to eliminate duplicates Z: 9 11.962 1.906 0.288 0.757 1.000 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 30 18.908 1.989 0.434 0.592 0.862 0.586 CB 1.307 30 residues pruned to eliminate duplicates Z: 9 11.333 1.907 1.069 0.547 0.875 0.500 CB 1.108 Z: 8 6.890 1.814 1.251 0.577 0.714 0.571 N 0.829 8 residues pruned to eliminate duplicates Z: 8 11.473 1.994 0.745 0.642 0.857 0.714 N 1.274 10 residues pruned to eliminate duplicates Z: 13 4.512 1.731 0.452 0.308 0.583 0.417 CB 1.099 13 residues pruned to eliminate duplicates Z: 26 14.265 1.990 0.268 0.487 0.920 0.520 CB 1.246 33 residues pruned to eliminate duplicates Z: 28 17.588 2.046 0.428 0.595 0.852 0.667 CB 1.242 28 residues pruned to eliminate duplicates Z: 8 15.360 2.157 0.597 0.489 1.000 0.429 CA 1.704 8 residues pruned to eliminate duplicates Z: 17 13.998 2.093 0.544 0.408 0.875 0.562 CB 1.363 17 residues pruned to eliminate duplicates Z: 19 15.250 1.958 0.389 0.511 0.944 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 23 17.435 2.096 0.450 0.553 0.864 0.591 CB 1.345 23 residues pruned to eliminate duplicates Z: 28 18.648 2.040 0.449 0.585 0.852 0.704 CB 1.314 28 residues pruned to eliminate duplicates Z: 13 14.649 2.037 0.558 0.634 0.917 0.750 CB 1.282 13 residues pruned to eliminate duplicates Z: 27 14.590 2.062 0.325 0.545 0.769 0.500 CB 1.302 27 residues pruned to eliminate duplicates Z: 23 16.014 2.064 0.447 0.553 0.818 0.591 CB 1.327 23 residues pruned to eliminate duplicates Z: 16 17.556 2.065 0.576 0.595 0.933 0.533 CB 1.362 16 residues pruned to eliminate duplicates Z: 10 7.118 1.916 0.204 0.632 0.889 0.667 CB 1.021 10 residues pruned to eliminate duplicates Z: 10 7.165 1.933 0.346 0.664 0.889 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 27 13.235 1.929 0.599 0.415 0.846 0.423 CB 1.086 27 residues pruned to eliminate duplicates Z: 25 16.504 2.044 0.397 0.558 0.875 0.417 CB 1.274 25 residues pruned to eliminate duplicates Z: 15 11.390 2.075 0.403 0.565 0.786 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 13 5.517 1.922 0.158 0.439 0.750 0.250 CB 1.016 13 residues pruned to eliminate duplicates Z: 10 4.376 1.705 -0.024 0.384 0.778 0.333 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 7.900 1.765 0.250 0.585 1.000 0.625 CB 1.167 9 residues pruned to eliminate duplicates Z: 20 6.891 1.697 0.253 0.375 0.737 0.316 CB 1.154 19 residues pruned to eliminate duplicates Z: 10 4.667 1.454 0.299 0.376 0.889 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 16 5.521 1.766 0.096 0.351 0.733 0.267 CB 1.180 16 residues pruned to eliminate duplicates Z: 15 4.994 1.722 0.176 0.337 0.714 0.429 CB 1.102 15 residues pruned to eliminate duplicates Z: 16 7.755 1.773 0.270 0.427 0.867 0.400 CB 1.107 17 residues pruned to eliminate duplicates Z: 7 4.913 1.622 0.473 0.271 0.833 0.500 O 1.306 7 residues pruned to eliminate duplicates Z: 18 7.001 1.792 0.274 0.347 0.765 0.294 CB 1.149 18 residues pruned to eliminate duplicates Z: 6 5.773 1.884 0.666 0.401 0.600 0.400 CA 1.522 6 residues pruned to eliminate duplicates 10 1.974 1.568 0.026 0.262 0.444 0.222 O 1.208 ? Z: 9 4.109 1.751 0.299 0.351 0.500 0.250 N 1.501 9 residues pruned to eliminate duplicates Z: 6 2.485 1.473 -0.151 0.307 1.000 0.200 O 1.101 6 residues pruned to eliminate duplicates Z: 7 2.805 1.578 0.392 0.353 0.667 0.500 CB 0.917 12 residues pruned to eliminate duplicates Z: 6 6.680 1.645 0.219 0.790 1.000 0.800 CA 1.155 5 residues pruned to eliminate duplicates Z: 6 4.854 1.583 0.632 0.439 0.800 0.000 O 1.118 6 residues pruned to eliminate duplicates Z: 27 12.863 1.981 0.355 0.336 0.846 0.538 CB 1.328 31 residues pruned to eliminate duplicates Z: 8 8.817 1.639 0.529 0.425 1.000 0.286 O 1.438 8 residues pruned to eliminate duplicates Z: 24 11.304 1.846 0.449 0.451 0.783 0.304 CB 1.185 15 residues pruned to eliminate duplicates Z: 8 11.644 2.034 0.634 0.771 0.857 0.714 N 1.216 8 residues pruned to eliminate duplicates Z: 18 11.326 1.841 0.365 0.537 0.941 0.412 CB 1.120 18 residues pruned to eliminate duplicates Z: 24 11.672 1.851 0.315 0.410 0.870 0.435 CB 1.264 24 residues pruned to eliminate duplicates Z: 25 12.427 2.024 0.351 0.374 0.833 0.458 CB 1.274 25 residues pruned to eliminate duplicates Z: 30 11.126 1.922 0.420 0.379 0.862 0.483 CB 0.999 22 residues pruned to eliminate duplicates Z: 13 18.271 2.042 0.418 0.910 1.000 0.833 N 1.292 13 residues pruned to eliminate duplicates Z: 32 15.858 1.928 0.472 0.514 0.935 0.355 CB 1.058 32 residues pruned to eliminate duplicates Z: 35 18.587 1.958 0.604 0.530 0.794 0.471 CB 1.241 42 residues pruned to eliminate duplicates Z: 15 20.529 1.938 0.648 0.819 1.000 0.500 CB 1.303 15 residues pruned to eliminate duplicates Z: 23 9.943 2.075 0.365 0.317 0.773 0.364 CB 1.186 23 residues pruned to eliminate duplicates Z: 17 9.914 1.949 0.423 0.461 0.750 0.250 CB 1.240 17 residues pruned to eliminate duplicates Z: 24 10.313 2.048 0.330 0.415 0.783 0.435 CB 1.103 24 residues pruned to eliminate duplicates Z: 21 13.250 2.065 0.451 0.485 0.800 0.450 CB 1.255 21 residues pruned to eliminate duplicates Z: 11 4.259 1.920 0.138 0.408 0.900 0.400 CB 0.754 11 residues pruned to eliminate duplicates Z: 19 5.507 1.871 0.026 0.270 0.722 0.333 CB 1.217 19 residues pruned to eliminate duplicates Z: 8 8.862 2.117 0.050 0.563 1.000 0.714 CB 1.417 8 residues pruned to eliminate duplicates Z: 14 8.493 2.032 0.339 0.569 0.769 0.462 CB 1.053 14 residues pruned to eliminate duplicates Z: 28 18.939 1.977 0.484 0.573 0.889 0.481 CB 1.302 14 residues pruned to eliminate duplicates Z: 7 6.461 1.913 0.473 0.339 0.833 0.667 CB 1.338 7 residues pruned to eliminate duplicates Z: 10 5.055 2.088 -0.069 0.302 1.000 0.444 CB 1.081 10 residues pruned to eliminate duplicates Z: 15 10.961 2.202 0.273 0.359 0.857 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 14 7.517 2.054 0.278 0.242 0.692 0.538 CB 1.545 14 residues pruned to eliminate duplicates Z: 17 8.971 2.152 0.275 0.292 0.812 0.312 CB 1.269 17 residues pruned to eliminate duplicates Z: 7 5.819 2.040 0.347 0.387 0.667 0.167 CB 1.462 7 residues pruned to eliminate duplicates Z: 26 14.299 2.111 0.438 0.415 0.840 0.440 CB 1.225 26 residues pruned to eliminate duplicates Z: 14 11.901 1.967 0.647 0.574 0.769 0.462 CB 1.234 14 residues pruned to eliminate duplicates Z: 7 6.085 1.708 0.632 0.349 0.833 0.500 CB 1.260 Z: 14 13.118 1.897 1.025 0.647 0.923 0.308 CB 0.895 7 residues pruned to eliminate duplicates Z: 13 18.928 2.007 1.087 0.663 0.917 0.250 CB 1.223 14 residues pruned to eliminate duplicates Z: 12 20.750 2.110 0.913 0.738 0.909 0.273 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 14.123 2.047 0.759 0.637 0.909 0.364 CB 1.144 12 residues pruned to eliminate duplicates Z: 7 6.467 2.110 0.249 0.528 0.667 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 7 8.123 2.172 0.410 0.690 0.833 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 8 10.622 1.896 1.084 0.516 0.857 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 6 4.210 1.738 0.561 0.449 1.000 0.400 CB 0.732 Z: 7 2.255 1.843 -0.097 0.363 0.667 0.500 CB 0.961 5 residues pruned to eliminate duplicates Z: 14 9.210 1.523 0.278 0.674 1.000 0.538 CB 1.118 14 residues pruned to eliminate duplicates Z: 10 7.355 1.684 0.287 0.665 0.889 0.444 N 1.091 10 residues pruned to eliminate duplicates Z: 10 6.679 1.657 0.290 0.713 0.778 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 18 7.896 1.694 0.488 0.374 0.824 0.471 CB 1.055 18 residues pruned to eliminate duplicates Z: 12 7.011 1.619 0.341 0.634 0.727 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 22 11.720 1.769 0.323 0.555 0.810 0.476 CB 1.280 22 residues pruned to eliminate duplicates Z: 11 9.006 1.671 0.362 0.684 0.900 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 19 13.202 1.743 0.304 0.651 0.944 0.389 CB 1.259 19 residues pruned to eliminate duplicates Z: 14 7.209 1.697 0.158 0.640 0.846 0.462 CB 1.056 14 residues pruned to eliminate duplicates Z: 9 3.196 1.525 0.190 0.524 0.750 0.375 CB 0.811 9 residues pruned to eliminate duplicates Z: 17 8.074 1.664 0.498 0.380 0.875 0.500 CB 1.051 17 residues pruned to eliminate duplicates Z: 15 8.725 1.724 0.368 0.443 0.929 0.286 CB 1.130 15 residues pruned to eliminate duplicates Z: 22 10.007 1.694 0.257 0.596 0.810 0.429 CB 1.156 22 residues pruned to eliminate duplicates Z: 17 6.511 1.643 0.328 0.401 0.750 0.438 CB 1.104 17 residues pruned to eliminate duplicates Z: 11 7.955 1.807 0.204 0.365 0.900 0.300 CB 1.485 11 residues pruned to eliminate duplicates Z: 14 7.331 1.695 0.322 0.355 0.846 0.308 N 1.254 14 residues pruned to eliminate duplicates Z: 6 5.600 1.952 0.508 0.356 0.600 0.200 N 1.657 9 residues pruned to eliminate duplicates Z: 6 3.434 1.466 0.362 0.471 0.800 0.000 CB 0.991 6 residues pruned to eliminate duplicates Z: 22 8.760 1.959 0.347 0.276 0.714 0.381 CB 1.306 22 residues pruned to eliminate duplicates Z: 20 9.377 2.003 0.283 0.317 0.789 0.368 CB 1.297 15 residues pruned to eliminate duplicates Z: 6 3.378 1.540 0.214 0.446 1.000 0.800 N 0.854 6 residues pruned to eliminate duplicates Z: 16 10.941 2.052 0.182 0.350 0.867 0.467 CB 1.582 16 residues pruned to eliminate duplicates Z: 9 8.114 1.995 0.328 0.279 0.875 0.625 CB 1.588 9 residues pruned to eliminate duplicates Z: 20 11.905 2.038 0.321 0.326 0.842 0.474 CB 1.459 18 residues pruned to eliminate duplicates Z: 9 7.840 1.563 0.191 0.735 1.000 0.750 CA 1.206 8 residues pruned to eliminate duplicates Z: 13 6.782 1.523 0.295 0.521 0.833 0.333 O 1.167 13 residues pruned to eliminate duplicates Z: 7 7.026 1.845 0.337 0.535 0.833 0.667 N 1.348 6 residues pruned to eliminate duplicates Z: 8 9.196 1.675 0.332 0.603 1.000 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 12 10.208 1.686 0.249 0.584 1.000 0.636 N 1.349 16 residues pruned to eliminate duplicates Z: 8 11.933 1.856 0.338 0.845 1.000 0.857 N 1.351 8 residues pruned to eliminate duplicates Z: 17 10.015 1.748 0.472 0.541 0.750 0.562 CB 1.246 17 residues pruned to eliminate duplicates Z: 11 12.728 1.786 0.307 0.736 1.000 0.800 N 1.395 13 residues pruned to eliminate duplicates Z: 9 12.160 1.811 0.426 0.840 1.000 0.625 N 1.243 9 residues pruned to eliminate duplicates Z: 12 6.800 1.798 0.400 0.439 0.636 0.545 CB 1.363 12 residues pruned to eliminate duplicates Z: 17 8.911 1.723 0.588 0.308 0.750 0.438 CB 1.344 17 residues pruned to eliminate duplicates Z: 22 14.925 1.875 0.438 0.534 0.905 0.571 CB 1.291 22 residues pruned to eliminate duplicates Z: 15 11.196 1.896 0.256 0.537 0.929 0.429 CB 1.304 15 residues pruned to eliminate duplicates Z: 17 15.901 1.694 0.559 0.698 0.938 0.562 CB 1.341 16 residues pruned to eliminate duplicates Z: 9 8.158 1.854 0.532 0.669 0.625 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 27 14.631 1.776 0.458 0.550 0.769 0.346 CB 1.371 25 residues pruned to eliminate duplicates Z: 13 17.384 1.959 0.505 0.812 1.000 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 18.240 2.008 0.628 0.636 0.857 0.571 CB 1.531 15 residues pruned to eliminate duplicates Z: 16 8.848 1.829 0.336 0.545 0.733 0.400 CB 1.220 16 residues pruned to eliminate duplicates Z: 14 15.091 1.889 0.654 0.706 0.846 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 9 11.587 2.107 0.389 0.617 0.875 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 18 12.375 1.729 0.640 0.605 0.824 0.529 N 1.163 18 residues pruned to eliminate duplicates Z: 8 12.054 1.949 0.518 0.802 1.000 0.857 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 7.279 1.673 0.863 0.638 0.889 0.667 CB 0.769 10 residues pruned to eliminate duplicates Z: 10 7.081 1.729 0.576 0.610 0.778 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 9.849 1.743 0.721 0.644 1.000 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 12 22.890 2.040 0.880 0.687 0.909 0.545 CB 1.667 12 residues pruned to eliminate duplicates Z: 13 23.427 2.130 0.517 0.856 1.000 0.917 CB 1.544 14 residues pruned to eliminate duplicates Z: 13 24.053 2.116 0.730 0.834 0.917 0.750 CB 1.552 13 residues pruned to eliminate duplicates Z: 12 14.513 2.028 0.200 0.711 0.909 0.727 CB 1.633 12 residues pruned to eliminate duplicates Z: 14 18.961 2.078 0.582 0.608 0.846 0.462 N 1.706 14 residues pruned to eliminate duplicates Z: 9 11.748 2.119 0.575 0.500 0.750 0.500 CB 1.661 9 residues pruned to eliminate duplicates Z: 11 19.206 2.153 0.501 0.682 1.000 0.600 CB 1.590 11 residues pruned to eliminate duplicates Z: 13 14.158 2.014 0.656 0.582 0.750 0.500 CB 1.511 13 residues pruned to eliminate duplicates Z: 12 20.279 2.081 0.561 0.668 1.000 0.636 CB 1.612 12 residues pruned to eliminate duplicates Z: 12 19.068 1.954 0.477 0.842 1.000 0.818 CB 1.485 11 residues pruned to eliminate duplicates Z: 15 22.058 1.938 0.628 0.868 1.000 0.857 CB 1.366 15 residues pruned to eliminate duplicates Z: 11 7.443 1.770 0.451 0.527 0.800 0.500 N 1.115 11 residues pruned to eliminate duplicates 378 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 12 D: 6 E: 8 F: 8 G: 21 H: 15 I: 17 J: 22 K: 17 L: 9 M: 8 N: 10 O: 31 P: 19 Q: 40 R: 7 S: 8 T: 26 U: 20 V: 30 W: 14 X: 8 Y: 6 CC for partial structure against native data = 19.12 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.560, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.703, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.694, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3404 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 699 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 17.652 1.965 0.528 0.572 0.944 0.667 CB 1.368 B: 19 16.389 1.980 0.367 0.569 0.889 0.611 CB 1.501 20 residues pruned to eliminate duplicates C: 7 10.432 1.850 0.907 0.587 0.833 0.500 CA 1.333 7 residues pruned to eliminate duplicates D: 7 14.358 1.955 1.171 0.565 0.833 0.500 CA 1.557 7 residues pruned to eliminate duplicates E: 6 2.268 1.904 0.212 0.279 0.600 0.400 CB 0.941 6 residues pruned to eliminate duplicates F: 7 2.976 2.089 0.196 0.246 0.500 0.333 CB 1.303 G: 7 7.219 1.962 0.093 0.670 1.000 0.667 CB 1.174 H: 20 11.337 2.037 0.395 0.318 0.737 0.421 CB 1.518 I: 14 17.411 2.081 0.239 0.899 1.000 0.923 CB 1.338 J: 13 17.476 2.044 0.332 0.809 1.000 0.667 CB 1.415 12 residues pruned to eliminate duplicates K: 15 23.747 2.033 0.394 0.896 1.000 0.786 CB 1.604 L: 7 6.199 2.048 0.122 0.347 0.833 0.500 CB 1.559 7 residues pruned to eliminate duplicates M: 16 15.424 2.059 0.379 0.643 0.867 0.733 CB 1.416 16 residues pruned to eliminate duplicates N: 10 13.725 2.023 0.579 0.769 0.889 0.444 CB 1.270 O: 6 5.994 1.500 0.782 0.674 0.800 0.800 CA 1.067 P: 7 9.414 1.806 0.253 0.767 1.000 0.667 CB 1.340 6 residues pruned to eliminate duplicates Q: 8 15.248 2.083 0.510 0.757 1.000 0.714 CB 1.458 9 residues pruned to eliminate duplicates R: 6 7.764 1.878 0.121 0.748 1.000 0.600 CB 1.322 S: 6 4.045 1.854 0.165 0.662 1.000 1.000 CB 0.721 T: 14 20.232 2.065 0.754 0.878 1.000 0.615 CB 1.124 11 residues pruned to eliminate duplicates U: 13 14.080 1.898 0.668 0.753 1.000 0.667 CB 1.025 V: 15 14.744 1.693 0.917 0.696 1.000 0.571 CB 1.015 14 residues pruned to eliminate duplicates W: 6 6.436 1.613 0.117 0.846 1.000 1.000 O 1.186 X: 8 4.953 1.675 0.107 0.515 0.857 0.857 CB 1.161 6 residues pruned to eliminate duplicates Y: 7 7.702 1.831 0.265 0.848 1.000 0.833 N 1.007 Z: 14 11.216 1.782 0.321 0.849 0.846 0.692 CB 1.158 Z: 6 8.240 1.447 0.858 0.700 1.000 0.400 CB 1.142 Z: 9 6.766 1.841 0.064 0.830 1.000 0.875 CB 0.918 Z: 13 3.948 1.680 0.665 0.164 0.667 0.333 CB 0.920 Z: 6 15.489 2.152 0.364 0.808 1.000 0.400 N 1.804 6 residues pruned to eliminate duplicates Z: 7 5.981 1.820 0.400 0.720 0.833 0.500 CB 0.942 6 residues pruned to eliminate duplicates Z: 22 6.231 1.847 0.233 0.320 0.714 0.333 CB 1.019 4 residues pruned to eliminate duplicates Z: 15 13.897 1.810 0.381 0.829 1.000 0.857 CB 1.118 12 residues pruned to eliminate duplicates Z: 9 3.310 1.665 0.226 0.364 0.625 0.375 CB 1.062 Z: 16 10.026 1.826 0.316 0.755 1.000 0.800 CB 0.859 Z: 13 3.224 1.549 0.135 0.281 0.750 0.417 CB 0.903 Z: 9 19.147 2.088 0.936 0.794 0.875 0.625 CB 1.479 9 residues pruned to eliminate duplicates Z: 15 9.719 1.872 -0.036 0.796 0.929 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 8 4.193 1.730 0.364 0.287 0.714 0.286 CB 1.195 Z: 20 11.317 2.056 0.437 0.486 0.789 0.579 CB 1.129 Z: 6 6.515 2.037 0.294 0.814 1.000 0.800 CB 0.841 5 residues pruned to eliminate duplicates Z: 25 12.592 2.093 0.406 0.480 0.750 0.458 CB 1.189 24 residues pruned to eliminate duplicates Z: 15 3.951 1.904 -0.021 0.206 0.643 0.357 CB 1.248 Z: 18 15.699 2.013 0.499 0.577 0.941 0.588 CB 1.245 18 residues pruned to eliminate duplicates Z: 7 10.755 1.967 0.263 0.856 1.000 1.000 CB 1.303 7 residues pruned to eliminate duplicates Z: 11 13.752 1.966 0.551 0.803 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 8 5.711 1.797 -0.119 0.840 1.000 0.714 CB 1.018 7 residues pruned to eliminate duplicates Z: 13 10.666 1.939 0.437 0.806 0.833 0.667 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 22.343 2.042 0.773 0.853 1.000 0.889 CB 1.520 9 residues pruned to eliminate duplicates Z: 14 10.653 1.892 -0.022 0.896 1.000 0.846 CB 1.144 12 residues pruned to eliminate duplicates Z: 7 7.977 1.629 0.443 0.713 0.833 0.500 O 1.370 Z: 11 9.681 1.982 0.294 0.878 1.000 0.900 CB 0.866 11 residues pruned to eliminate duplicates Z: 11 16.700 1.824 0.667 0.835 1.000 0.800 CB 1.300 16 residues pruned to eliminate duplicates Z: 24 11.126 1.797 0.445 0.371 0.783 0.478 CB 1.310 24 residues pruned to eliminate duplicates Z: 10 11.652 1.874 0.399 0.809 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 7 9.050 1.978 0.097 0.604 1.000 0.833 CB 1.542 Z: 9 18.463 1.920 1.225 0.783 0.875 0.875 CA 1.361 9 residues pruned to eliminate duplicates Z: 10 5.424 1.568 0.323 0.397 0.778 0.444 O 1.248 Z: 15 15.012 2.034 0.318 0.815 0.929 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 9 9.171 1.731 0.788 0.552 0.750 0.500 CB 1.329 Z: 13 21.926 2.146 0.470 0.857 0.917 0.833 CB 1.612 13 residues pruned to eliminate duplicates Z: 44 16.458 2.051 0.156 0.488 0.837 0.488 CB 1.280 43 residues pruned to eliminate duplicates Z: 9 3.766 1.696 0.414 0.270 0.750 0.500 CB 0.962 Z: 6 6.949 1.782 0.106 0.814 1.000 1.000 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 2.686 1.757 0.415 0.262 0.500 0.500 CB 1.158 Z: 6 8.473 1.803 0.501 0.466 1.000 0.400 C 1.450 13 residues pruned to eliminate duplicates Z: 6 6.052 1.895 0.147 0.766 1.000 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 4.615 1.848 0.007 0.808 1.000 0.833 CB 0.774 7 residues pruned to eliminate duplicates Z: 19 7.768 1.882 0.235 0.344 0.778 0.333 CB 1.200 15 residues pruned to eliminate duplicates Z: 8 9.340 1.877 0.375 0.774 0.714 0.714 N 1.503 Z: 10 12.682 1.709 0.382 0.828 1.000 0.556 N 1.347 8 residues pruned to eliminate duplicates Z: 12 7.459 1.882 0.289 0.458 0.818 0.364 CB 1.183 8 residues pruned to eliminate duplicates Z: 15 6.050 1.961 0.251 0.278 0.786 0.429 CB 1.078 15 residues pruned to eliminate duplicates Z: 12 14.941 2.016 0.767 0.681 0.909 0.727 CB 1.178 14 residues pruned to eliminate duplicates Z: 6 4.146 1.943 0.050 0.531 0.600 0.600 CB 1.469 Z: 6 3.527 1.744 -0.136 0.662 0.800 0.400 CB 1.126 Z: 7 4.713 1.610 0.498 0.525 0.667 0.667 CB 1.167 Z: 7 3.844 1.696 0.176 0.771 0.833 0.833 CB 0.742 7 residues pruned to eliminate duplicates Z: 6 4.530 1.824 -0.012 0.718 0.800 0.800 CB 1.154 Z: 8 7.257 1.875 0.132 0.493 1.000 0.429 CB 1.302 8 residues pruned to eliminate duplicates Z: 10 7.571 1.625 0.416 0.808 1.000 0.778 N 0.838 10 residues pruned to eliminate duplicates Z: 13 11.611 1.952 -0.005 0.920 1.000 0.917 CB 1.216 13 residues pruned to eliminate duplicates Z: 8 6.476 1.760 0.544 0.809 0.857 0.571 CB 0.803 Z: 12 15.390 1.772 1.031 0.788 1.000 0.455 CB 1.002 12 residues pruned to eliminate duplicates Z: 11 9.521 2.041 0.408 0.783 0.800 0.600 CB 1.021 12 residues pruned to eliminate duplicates Z: 15 4.112 1.632 0.147 0.257 0.786 0.500 CB 0.987 6 1.477 1.643 0.173 0.100 0.800 0.200 CB 0.714 ? Z: 11 12.693 1.970 0.173 0.853 1.000 0.600 CB 1.284 7 residues pruned to eliminate duplicates Z: 12 13.323 1.773 0.341 0.864 0.909 0.636 N 1.362 11 residues pruned to eliminate duplicates Z: 11 12.183 1.954 0.079 0.860 1.000 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 12.507 2.027 0.713 0.860 1.000 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 11 3.544 1.596 0.348 0.263 0.800 0.300 CB 0.853 Z: 11 10.774 1.672 0.644 0.777 0.800 0.600 N 1.213 11 residues pruned to eliminate duplicates Z: 26 9.736 1.911 0.234 0.434 0.800 0.320 CB 1.105 26 residues pruned to eliminate duplicates Z: 6 2.272 1.628 0.575 0.157 0.600 0.400 CB 1.005 Z: 12 16.958 1.984 0.714 0.818 0.909 0.636 CB 1.255 13 residues pruned to eliminate duplicates Z: 7 3.674 1.985 -0.095 0.395 0.833 0.500 CB 1.120 Z: 7 4.444 1.540 0.571 0.730 0.833 0.500 CB 0.731 Z: 9 9.940 1.807 0.499 0.737 0.750 0.500 N 1.399 9 residues pruned to eliminate duplicates Z: 14 14.971 1.908 0.500 0.876 1.000 0.769 CB 1.054 14 residues pruned to eliminate duplicates Z: 9 8.070 1.505 0.365 0.734 0.875 0.500 N 1.287 9 residues pruned to eliminate duplicates Z: 10 9.217 1.704 0.224 0.822 1.000 0.889 CB 1.114 6 residues pruned to eliminate duplicates Z: 9 9.609 1.893 0.626 0.860 0.875 0.750 CB 0.928 Z: 7 9.032 1.843 0.402 0.784 0.833 0.667 CB 1.334 7 residues pruned to eliminate duplicates Z: 6 7.996 1.690 0.483 0.821 1.000 0.600 CB 1.080 Z: 21 9.060 1.883 0.386 0.488 0.700 0.450 CB 1.122 15 residues pruned to eliminate duplicates Z: 11 17.002 2.023 0.445 0.865 1.000 1.000 CB 1.347 11 residues pruned to eliminate duplicates Z: 21 9.660 2.013 0.423 0.402 0.700 0.450 CB 1.194 21 residues pruned to eliminate duplicates Z: 7 7.848 1.332 1.109 0.716 0.833 0.833 CA 1.125 Z: 6 2.978 1.692 0.692 0.310 0.600 0.200 CB 0.957 6 residues pruned to eliminate duplicates Z: 6 3.756 1.422 0.335 0.577 0.800 0.600 CA 1.027 Z: 14 7.443 1.813 0.333 0.421 0.846 0.308 N 1.096 15 residues pruned to eliminate duplicates 6 0.582 1.452 -0.078 0.295 0.400 0.400 N 0.611 ? 6 1.661 1.462 0.379 0.589 0.800 0.600 CB 0.423 ? Z: 12 4.501 1.526 0.067 0.378 0.909 0.636 CA 1.044 12 residues pruned to eliminate duplicates Z: 10 14.372 1.805 0.755 0.825 1.000 0.667 CB 1.141 17 residues pruned to eliminate duplicates Z: 7 8.231 1.970 0.375 0.533 0.833 0.667 CB 1.440 7 residues pruned to eliminate duplicates Z: 9 5.625 1.684 0.116 0.854 1.000 0.875 CB 0.781 Z: 6 2.125 1.378 0.192 0.413 0.600 0.400 N 1.056 Z: 16 10.171 1.712 0.316 0.804 0.933 0.667 CB 0.958 9 residues pruned to eliminate duplicates Z: 13 6.849 1.875 0.231 0.354 0.750 0.417 CB 1.338 11 residues pruned to eliminate duplicates Z: 10 3.813 1.298 0.572 0.791 0.889 0.667 CB 0.543 Z: 6 4.227 1.677 0.144 0.403 1.000 0.400 CB 1.091 Z: 7 3.388 1.240 0.420 0.611 1.000 0.500 CB 0.707 Z: 7 5.084 1.624 0.127 0.535 0.833 0.667 CB 1.315 Z: 7 7.902 1.754 0.348 0.758 0.833 0.333 CB 1.300 7 residues pruned to eliminate duplicates 6 0.090 1.353 0.972 0.693 1.000 0.800 CB 0.013 ? Z: 12 11.000 1.933 0.527 0.704 0.818 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 20 19.646 1.982 0.471 0.832 0.895 0.632 CB 1.298 20 residues pruned to eliminate duplicates Z: 11 11.560 1.925 0.457 0.800 1.000 0.700 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 6.035 1.693 0.499 0.521 0.875 0.500 CB 0.941 Z: 7 3.035 1.693 0.174 0.333 0.667 0.333 O 1.123 Z: 8 3.130 1.570 0.381 0.407 0.714 0.286 CB 0.842 Z: 7 2.577 1.411 0.276 0.386 0.667 0.500 CA 0.989 Z: 13 4.816 1.591 0.050 0.338 0.917 0.500 N 1.084 13 residues pruned to eliminate duplicates Z: 6 4.504 1.525 0.745 0.402 0.800 0.200 N 1.049 Z: 7 2.953 1.485 0.665 0.304 0.500 0.500 CB 1.213 Z: 7 2.291 1.905 0.174 0.120 0.500 0.333 CB 1.348 Z: 8 5.871 1.756 -0.039 0.576 0.857 0.286 CB 1.425 Z: 18 10.579 1.871 0.582 0.518 0.765 0.471 CB 1.114 15 residues pruned to eliminate duplicates Z: 6 3.217 1.438 0.401 0.436 0.800 0.600 CB 0.953 Z: 8 6.834 1.615 0.705 0.388 0.857 0.571 N 1.232 8 residues pruned to eliminate duplicates Z: 12 3.525 1.627 0.450 0.246 0.545 0.364 N 1.107 Z: 7 11.455 2.064 0.454 0.626 1.000 0.500 CB 1.384 7 residues pruned to eliminate duplicates Z: 6 3.508 1.706 0.152 0.298 0.800 0.400 O 1.250 Z: 6 7.885 1.702 0.663 0.594 1.000 0.600 N 1.139 Z: 6 5.725 1.779 0.310 0.436 0.800 0.600 CB 1.467 Z: 7 7.253 1.380 1.013 0.780 1.000 0.833 N 0.832 Z: 9 5.203 1.649 0.357 0.562 0.750 0.500 CB 1.032 Z: 18 7.025 1.611 0.423 0.326 0.706 0.412 CB 1.275 9 residues pruned to eliminate duplicates Z: 13 4.856 1.711 0.138 0.464 0.750 0.417 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 2.245 1.445 -0.200 0.407 0.833 0.667 N 1.049 Z: 8 4.848 1.679 0.411 0.455 0.714 0.429 N 1.134 Z: 7 4.427 1.541 0.458 0.833 0.833 0.667 CB 0.724 4 residues pruned to eliminate duplicates Z: 12 9.273 2.010 0.431 0.801 0.727 0.727 CB 1.027 11 residues pruned to eliminate duplicates Z: 8 7.491 1.691 0.975 0.431 0.857 0.286 N 1.062 8 residues pruned to eliminate duplicates Z: 15 6.758 1.679 0.079 0.380 0.929 0.500 CB 1.220 15 residues pruned to eliminate duplicates 6 0.996 1.427 0.232 0.293 0.600 0.600 CB 0.533 ? Z: 6 2.928 1.294 -0.140 0.694 1.000 0.600 C 0.985 Z: 6 2.851 1.694 0.025 0.383 1.000 0.400 CB 0.832 6 residues pruned to eliminate duplicates 6 1.840 1.595 0.645 0.138 0.600 0.400 CB 0.819 ? Z: 7 7.229 1.843 0.206 0.506 0.833 0.833 CB 1.583 7 residues pruned to eliminate duplicates Z: 8 6.167 1.665 0.204 0.591 0.714 0.429 N 1.492 Z: 7 4.354 1.679 0.453 0.360 0.833 0.500 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 5.075 1.930 0.486 0.753 0.800 0.600 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 12.568 1.666 1.270 0.821 1.000 0.800 CB 1.125 Z: 6 2.644 1.405 0.341 0.672 0.800 0.600 CB 0.669 Z: 7 6.039 1.525 0.901 0.481 1.000 0.500 CB 0.867 Z: 6 2.933 1.239 0.262 0.673 1.000 0.200 N 0.715 Z: 12 4.800 1.687 0.138 0.275 0.818 0.455 CB 1.189 Z: 7 4.693 1.461 0.665 0.654 1.000 0.500 CB 0.683 Z: 17 6.090 1.746 0.306 0.268 0.812 0.562 CB 1.070 17 residues pruned to eliminate duplicates Z: 12 2.831 1.744 -0.192 0.328 0.727 0.182 CB 1.007 7 1.798 1.140 0.653 0.232 0.667 0.333 C 0.798 ? Z: 6 5.340 1.617 0.800 0.668 0.800 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 2.345 1.100 0.499 0.716 0.800 0.600 N 0.654 Z: 6 2.654 1.648 0.238 0.505 0.600 0.600 CB 0.964 8 residues pruned to eliminate duplicates 6 0.968 1.207 0.359 0.256 0.600 0.400 N 0.583 ? Z: 7 2.976 1.485 0.431 0.537 0.667 0.500 CB 0.827 Z: 11 6.585 1.628 0.589 0.883 0.900 0.700 CB 0.647 11 residues pruned to eliminate duplicates Z: 31 12.373 1.899 0.242 0.389 0.867 0.500 CB 1.242 19 residues pruned to eliminate duplicates Z: 19 21.000 2.031 0.415 0.862 0.944 0.778 CB 1.339 19 residues pruned to eliminate duplicates Z: 9 5.316 1.971 0.001 0.369 1.000 0.500 CB 1.096 Z: 12 7.596 1.748 0.090 0.823 0.909 0.727 CB 1.000 12 residues pruned to eliminate duplicates Z: 11 6.046 1.910 0.262 0.335 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 7 2.507 1.494 0.521 0.631 0.667 0.333 CB 0.597 Z: 8 3.989 1.165 0.537 0.761 0.857 0.714 CB 0.779 Z: 8 6.881 1.719 0.237 0.553 1.000 0.429 CA 1.162 8 residues pruned to eliminate duplicates Z: 6 3.631 1.509 0.141 0.478 0.800 0.400 O 1.205 7 residues pruned to eliminate duplicates Z: 8 7.041 1.682 0.288 0.771 0.857 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 24 16.201 1.963 0.537 0.579 0.870 0.696 CB 1.194 24 residues pruned to eliminate duplicates Z: 6 4.061 1.667 0.279 0.352 0.800 0.800 CB 1.250 Z: 8 4.737 1.646 0.345 0.448 0.714 0.714 CB 1.194 Z: 9 4.595 1.628 0.308 0.854 1.000 0.875 CB 0.563 Z: 6 3.784 2.055 -0.026 0.641 1.000 1.000 CB 0.741 6 residues pruned to eliminate duplicates Z: 8 4.201 1.646 0.261 0.369 0.714 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 11 6.098 1.412 0.276 0.677 0.900 0.500 CB 1.010 3 residues pruned to eliminate duplicates Z: 9 2.899 1.653 0.438 0.285 0.500 0.375 N 1.098 Z: 17 15.179 2.016 0.503 0.619 0.875 0.625 CB 1.279 17 residues pruned to eliminate duplicates 6 1.679 1.094 0.759 0.298 0.800 0.600 CB 0.611 ? Z: 7 2.364 1.676 0.479 0.097 0.667 0.500 CB 0.980 Z: 10 4.237 1.634 0.530 0.346 0.667 0.444 N 1.001 Z: 27 12.594 1.741 0.500 0.495 0.846 0.423 CB 1.124 22 residues pruned to eliminate duplicates Z: 13 20.430 2.025 0.471 0.852 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates 6 2.000 1.627 0.146 0.766 0.800 0.800 CB 0.474 ? Z: 8 2.985 1.450 0.379 0.285 0.714 0.429 CB 1.006 Z: 12 5.707 1.745 0.303 0.370 0.909 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 12.628 1.752 0.689 0.819 0.900 0.800 CB 1.137 11 residues pruned to eliminate duplicates Z: 7 3.253 1.370 0.412 0.320 0.833 0.500 N 1.004 7 1.616 1.411 0.745 0.244 0.667 0.500 CB 0.540 ? Z: 6 3.240 1.674 0.625 0.100 0.800 0.200 CB 1.110 6 1.932 1.717 0.265 0.450 0.600 0.400 CB 0.698 ? Z: 9 3.428 1.547 0.467 0.395 0.750 0.375 CB 0.796 Z: 12 8.158 1.639 0.568 0.586 0.818 0.545 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 2.985 1.496 0.125 0.308 1.000 0.400 CB 0.982 Z: 6 3.350 1.780 0.021 0.650 1.000 0.600 CB 0.717 6 residues pruned to eliminate duplicates Z: 12 5.220 1.591 0.320 0.299 0.909 0.455 N 1.032 12 residues pruned to eliminate duplicates Z: 6 4.876 1.574 0.254 0.560 1.000 0.400 N 1.042 2 residues pruned to eliminate duplicates Z: 9 4.542 1.663 0.579 0.339 0.750 0.375 CB 0.972 Z: 17 10.103 1.938 0.409 0.359 0.750 0.438 CB 1.436 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.997 1.790 0.581 0.540 1.000 0.286 N 1.412 13 residues pruned to eliminate duplicates Z: 6 3.368 1.320 0.871 0.295 0.800 0.200 CA 0.959 5 residues pruned to eliminate duplicates Z: 6 4.398 1.685 0.339 0.580 1.000 0.800 CB 0.808 Z: 7 3.971 1.547 0.528 0.474 0.833 0.667 N 0.845 Z: 6 4.180 1.883 0.507 0.358 0.800 0.200 CB 0.960 Z: 9 5.522 1.862 0.407 0.250 0.875 0.375 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 7.396 1.804 0.388 0.702 0.875 0.500 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 9.997 1.955 0.308 0.752 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 6.838 1.694 0.523 0.541 0.750 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 7 10.431 1.957 0.360 0.664 1.000 1.000 CB 1.375 7 residues pruned to eliminate duplicates Z: 8 8.665 1.948 0.223 0.808 0.857 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 13 7.702 1.561 0.507 0.337 1.000 0.333 CB 1.130 7 residues pruned to eliminate duplicates Z: 13 15.725 2.013 0.399 0.607 0.917 0.583 CB 1.589 13 residues pruned to eliminate duplicates Z: 16 10.860 2.112 0.327 0.364 0.800 0.400 CB 1.448 16 residues pruned to eliminate duplicates Z: 14 11.869 2.022 0.439 0.424 0.923 0.385 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 12.002 2.179 0.434 0.477 0.889 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 11.378 1.998 0.469 0.499 0.909 0.364 N 1.287 12 residues pruned to eliminate duplicates Z: 9 9.546 2.046 0.219 0.600 0.875 0.375 N 1.406 9 residues pruned to eliminate duplicates Z: 11 10.828 2.117 0.469 0.632 0.700 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 17 12.610 2.035 0.372 0.635 0.938 0.625 CB 1.061 17 residues pruned to eliminate duplicates Z: 16 18.121 2.100 0.425 0.614 0.933 0.533 CB 1.504 15 residues pruned to eliminate duplicates Z: 19 18.743 2.024 0.433 0.819 1.000 0.778 CB 1.155 19 residues pruned to eliminate duplicates Z: 12 18.006 2.000 0.491 0.804 1.000 0.727 CB 1.397 15 residues pruned to eliminate duplicates Z: 13 16.083 2.097 0.507 0.784 0.917 0.500 CB 1.248 12 residues pruned to eliminate duplicates Z: 21 22.866 2.010 0.415 0.866 1.000 0.650 CB 1.316 21 residues pruned to eliminate duplicates Z: 9 8.751 2.017 0.035 0.552 1.000 0.625 CB 1.408 9 residues pruned to eliminate duplicates Z: 13 18.632 2.144 0.651 0.820 0.917 0.833 CB 1.256 13 residues pruned to eliminate duplicates Z: 6 4.911 1.808 0.135 0.881 1.000 0.800 CB 0.775 4 residues pruned to eliminate duplicates Z: 15 16.609 1.921 0.607 0.879 1.000 0.857 CB 1.043 15 residues pruned to eliminate duplicates Z: 10 4.135 1.443 0.441 0.307 0.778 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 7 2.874 1.323 0.306 0.401 0.833 0.000 CB 0.904 7 residues pruned to eliminate duplicates Z: 12 7.284 1.781 0.242 0.544 0.909 0.364 CB 1.045 19 residues pruned to eliminate duplicates Z: 9 10.034 1.796 0.712 0.609 1.000 0.750 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 8.232 1.884 0.626 0.706 0.714 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 9.968 2.023 0.231 0.630 0.857 0.571 CB 1.562 8 residues pruned to eliminate duplicates Z: 7 11.727 2.016 0.582 0.820 0.833 0.667 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 9.119 1.854 0.538 0.609 0.875 0.500 N 1.165 9 residues pruned to eliminate duplicates Z: 9 10.259 1.882 0.653 0.559 0.875 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 12 8.898 1.940 0.377 0.503 1.000 0.273 CB 1.001 13 residues pruned to eliminate duplicates Z: 10 7.461 1.647 0.425 0.648 0.778 0.556 CB 1.187 10 residues pruned to eliminate duplicates Z: 13 10.377 1.966 0.548 0.536 0.833 0.500 CB 1.140 8 residues pruned to eliminate duplicates Z: 13 8.164 1.883 0.409 0.522 1.000 0.250 CB 0.869 13 residues pruned to eliminate duplicates Z: 6 4.521 1.590 0.667 0.515 0.800 0.000 CB 0.940 5 residues pruned to eliminate duplicates Z: 7 5.106 1.738 0.370 0.471 0.833 0.167 CB 1.081 4 residues pruned to eliminate duplicates Z: 14 9.459 1.653 0.517 0.738 0.846 0.615 CB 0.999 21 residues pruned to eliminate duplicates Z: 12 11.405 1.892 0.414 0.697 0.909 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 14 10.806 1.850 0.100 0.689 0.846 0.692 CB 1.465 14 residues pruned to eliminate duplicates Z: 16 11.604 1.755 0.604 0.568 0.800 0.600 CB 1.246 16 residues pruned to eliminate duplicates Z: 12 12.562 1.836 0.358 0.729 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 15 9.210 1.790 0.315 0.619 0.786 0.571 CB 1.189 15 residues pruned to eliminate duplicates Z: 10 7.637 1.859 0.254 0.472 0.778 0.444 CB 1.445 10 residues pruned to eliminate duplicates Z: 7 7.470 1.936 -0.035 0.694 0.833 0.833 O 1.641 7 residues pruned to eliminate duplicates Z: 7 5.301 1.881 -0.006 0.681 0.833 0.833 N 1.176 7 residues pruned to eliminate duplicates Z: 8 5.757 1.783 0.216 0.590 0.714 0.429 N 1.290 8 residues pruned to eliminate duplicates Z: 9 13.001 1.758 0.508 0.675 1.000 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 8 5.519 1.727 0.252 0.718 0.714 0.714 O 1.109 8 residues pruned to eliminate duplicates Z: 16 10.226 1.781 0.201 0.699 0.867 0.600 CB 1.188 17 residues pruned to eliminate duplicates Z: 14 11.306 1.698 0.421 0.766 0.846 0.846 CB 1.214 14 residues pruned to eliminate duplicates Z: 9 3.773 1.648 0.286 0.468 0.625 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 5.846 1.847 0.419 0.588 0.667 0.222 CB 1.025 10 residues pruned to eliminate duplicates Z: 18 7.372 1.805 0.333 0.462 0.706 0.294 CB 1.094 18 residues pruned to eliminate duplicates Z: 13 6.245 1.803 0.218 0.535 0.833 0.250 CB 0.952 13 residues pruned to eliminate duplicates Z: 12 6.912 1.692 0.542 0.534 0.727 0.455 CB 1.063 12 residues pruned to eliminate duplicates Z: 13 10.595 1.764 0.518 0.679 0.833 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 18 8.219 1.707 0.394 0.501 0.882 0.471 CB 0.949 18 residues pruned to eliminate duplicates Z: 13 9.137 1.763 0.439 0.548 1.000 0.500 CB 0.993 13 residues pruned to eliminate duplicates Z: 11 7.309 1.797 0.421 0.688 0.900 0.700 CB 0.847 11 residues pruned to eliminate duplicates Z: 15 8.859 1.829 0.325 0.535 1.000 0.500 CB 0.944 15 residues pruned to eliminate duplicates Z: 15 10.514 1.758 0.615 0.522 0.786 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 14 8.518 1.709 0.389 0.548 0.846 0.462 CB 1.122 14 residues pruned to eliminate duplicates Z: 14 10.169 1.757 0.403 0.540 1.000 0.615 CB 1.099 14 residues pruned to eliminate duplicates Z: 13 10.001 1.764 0.446 0.669 0.833 0.667 CB 1.161 13 residues pruned to eliminate duplicates Z: 15 11.753 1.712 0.484 0.695 0.857 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 16 11.611 1.679 0.455 0.745 1.000 0.733 CB 0.986 16 residues pruned to eliminate duplicates Z: 7 10.687 1.577 0.651 0.850 1.000 0.500 O 1.242 7 residues pruned to eliminate duplicates Z: 6 8.447 1.704 0.714 0.761 0.800 0.200 O 1.282 6 residues pruned to eliminate duplicates Z: 6 2.559 1.585 0.167 0.378 0.600 0.200 N 1.175 6 residues pruned to eliminate duplicates Z: 7 6.923 1.497 0.461 0.650 1.000 0.667 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 7.432 1.461 0.558 0.804 1.000 0.800 N 1.120 6 residues pruned to eliminate duplicates Z: 8 4.127 1.453 0.393 0.514 0.714 0.429 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 5.272 1.300 0.895 0.788 0.857 0.571 CB 0.733 8 residues pruned to eliminate duplicates Z: 6 4.910 1.958 -0.038 0.549 1.000 0.400 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 6.802 1.829 0.294 0.723 1.000 0.500 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 6.951 1.912 0.293 0.811 1.000 1.000 CB 0.960 6 residues pruned to eliminate duplicates 7 1.948 1.594 0.030 0.392 0.667 0.167 N 0.814 ? Z: 9 4.913 1.452 0.452 0.320 1.000 0.500 CA 1.004 Z: 7 3.869 1.561 0.302 0.752 1.000 0.667 CB 0.621 7 residues pruned to eliminate duplicates Z: 12 6.744 1.372 0.674 0.787 1.000 0.636 CB 0.688 9 residues pruned to eliminate duplicates Z: 8 5.723 1.508 0.491 0.762 1.000 0.429 CB 0.762 8 residues pruned to eliminate duplicates Z: 9 7.031 1.876 0.143 0.377 0.875 0.625 N 1.510 8 residues pruned to eliminate duplicates Z: 13 15.627 1.950 0.205 0.827 1.000 0.583 CB 1.447 13 residues pruned to eliminate duplicates Z: 7 8.992 1.951 0.237 0.792 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 9 13.391 1.869 0.308 0.832 1.000 0.625 CB 1.454 9 residues pruned to eliminate duplicates Z: 11 11.648 2.006 0.362 0.767 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 9.817 1.789 0.403 0.718 0.900 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 5.760 1.688 0.333 0.375 0.727 0.273 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 6.211 1.862 0.474 0.367 0.857 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 9.548 1.847 0.458 0.550 1.000 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 10.971 1.948 0.823 0.613 1.000 0.667 N 1.133 7 residues pruned to eliminate duplicates Z: 11 4.629 1.727 0.506 0.431 0.700 0.400 CB 0.863 11 residues pruned to eliminate duplicates Z: 17 16.873 2.081 0.380 0.560 0.938 0.500 CB 1.478 17 residues pruned to eliminate duplicates Z: 20 16.335 1.934 0.411 0.564 0.947 0.737 CB 1.362 20 residues pruned to eliminate duplicates Z: 24 17.397 1.992 0.530 0.540 0.913 0.696 CB 1.254 24 residues pruned to eliminate duplicates Z: 6 12.047 2.208 0.886 0.343 1.000 0.400 CA 1.535 6 residues pruned to eliminate duplicates Z: 18 17.307 2.054 0.361 0.550 0.941 0.647 CB 1.519 18 residues pruned to eliminate duplicates Z: 26 16.318 1.955 0.553 0.513 0.880 0.600 CB 1.206 26 residues pruned to eliminate duplicates Z: 20 14.080 1.988 0.403 0.501 0.895 0.684 CB 1.293 20 residues pruned to eliminate duplicates Z: 24 13.176 2.016 0.395 0.547 0.826 0.609 CB 1.129 24 residues pruned to eliminate duplicates Z: 12 18.872 2.114 0.473 0.735 1.000 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 17 19.774 2.139 0.518 0.600 0.938 0.625 CB 1.477 17 residues pruned to eliminate duplicates Z: 25 15.063 1.978 0.333 0.529 0.875 0.583 CB 1.295 25 residues pruned to eliminate duplicates Z: 19 14.324 2.042 0.382 0.534 0.833 0.611 CB 1.388 19 residues pruned to eliminate duplicates Z: 6 2.415 1.460 0.304 0.435 0.800 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 12 3.174 1.702 0.137 0.357 0.727 0.182 CB 0.794 12 residues pruned to eliminate duplicates Z: 10 7.536 1.859 0.419 0.467 1.000 0.444 CB 0.985 10 residues pruned to eliminate duplicates Z: 9 9.040 1.901 0.276 0.531 1.000 0.250 CB 1.278 9 residues pruned to eliminate duplicates Z: 7 4.681 1.792 0.302 0.385 0.667 0.333 CB 1.388 7 residues pruned to eliminate duplicates Z: 10 6.832 1.871 0.094 0.471 1.000 0.222 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 6.938 1.861 0.032 0.499 1.000 0.333 CB 1.206 10 residues pruned to eliminate duplicates Z: 19 8.589 1.833 0.166 0.353 0.833 0.444 CB 1.332 19 residues pruned to eliminate duplicates Z: 7 2.823 1.681 0.433 0.223 0.667 0.333 CB 0.993 7 residues pruned to eliminate duplicates Z: 18 6.058 1.856 0.012 0.331 0.706 0.412 CB 1.334 18 residues pruned to eliminate duplicates Z: 18 5.887 1.887 0.166 0.235 0.706 0.294 CB 1.251 18 residues pruned to eliminate duplicates Z: 7 3.144 1.946 0.088 0.254 0.500 0.500 CB 1.608 7 residues pruned to eliminate duplicates Z: 11 3.858 1.838 0.245 0.287 0.600 0.500 CB 1.128 11 residues pruned to eliminate duplicates Z: 25 7.581 1.721 0.221 0.273 0.833 0.333 CB 1.143 19 residues pruned to eliminate duplicates Z: 14 16.022 2.012 0.640 0.848 0.923 0.615 CB 1.082 14 residues pruned to eliminate duplicates Z: 16 13.679 2.007 0.533 0.627 0.867 0.467 CB 1.175 16 residues pruned to eliminate duplicates Z: 18 11.473 2.089 0.495 0.435 0.706 0.471 CB 1.349 18 residues pruned to eliminate duplicates Z: 32 17.292 2.019 0.376 0.418 0.871 0.484 CB 1.397 32 residues pruned to eliminate duplicates Z: 19 10.799 2.032 0.468 0.440 0.833 0.389 CB 1.089 19 residues pruned to eliminate duplicates Z: 14 13.862 2.098 0.555 0.608 0.769 0.462 CB 1.382 14 residues pruned to eliminate duplicates Z: 33 14.284 1.992 0.356 0.448 0.781 0.406 CB 1.263 33 residues pruned to eliminate duplicates Z: 27 14.210 2.145 0.354 0.404 0.846 0.385 CB 1.254 27 residues pruned to eliminate duplicates Z: 16 14.929 2.089 0.466 0.513 0.933 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 21 12.046 2.087 0.431 0.398 0.850 0.350 CB 1.182 21 residues pruned to eliminate duplicates Z: 28 15.127 2.044 0.464 0.416 0.852 0.370 CB 1.248 28 residues pruned to eliminate duplicates Z: 36 13.182 1.934 0.369 0.354 0.829 0.429 CB 1.189 36 residues pruned to eliminate duplicates Z: 34 15.105 2.076 0.416 0.422 0.727 0.455 CB 1.334 34 residues pruned to eliminate duplicates Z: 29 16.225 2.043 0.606 0.400 0.857 0.393 CB 1.212 29 residues pruned to eliminate duplicates Z: 17 9.783 2.036 0.236 0.449 0.812 0.562 CB 1.260 17 residues pruned to eliminate duplicates Z: 16 9.236 1.987 0.386 0.284 0.733 0.467 CB 1.506 16 residues pruned to eliminate duplicates Z: 9 4.492 2.055 0.012 0.411 0.625 0.250 CB 1.341 9 residues pruned to eliminate duplicates Z: 7 4.773 2.351 0.197 0.319 0.667 0.667 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 6.792 2.335 0.218 0.299 0.833 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 9 6.088 2.141 0.579 0.275 0.625 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 22 10.183 2.036 0.304 0.365 0.857 0.524 CB 1.129 22 residues pruned to eliminate duplicates Z: 22 10.484 1.974 0.302 0.320 0.810 0.476 N 1.341 22 residues pruned to eliminate duplicates Z: 38 14.815 2.030 0.345 0.314 0.838 0.432 CB 1.308 38 residues pruned to eliminate duplicates Z: 12 6.808 1.940 0.102 0.361 0.818 0.545 N 1.362 12 residues pruned to eliminate duplicates Z: 20 7.968 1.763 0.464 0.280 0.789 0.368 N 1.150 20 residues pruned to eliminate duplicates Z: 15 6.291 1.942 -0.038 0.249 0.929 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 19 8.864 1.860 0.190 0.360 0.944 0.611 CB 1.163 19 residues pruned to eliminate duplicates Z: 18 8.915 2.007 0.070 0.337 0.941 0.588 CB 1.277 18 residues pruned to eliminate duplicates Z: 19 8.863 1.991 0.222 0.316 0.833 0.444 CB 1.263 19 residues pruned to eliminate duplicates Z: 21 8.746 1.880 0.198 0.379 0.900 0.450 CB 1.098 21 residues pruned to eliminate duplicates Z: 18 8.007 1.931 0.241 0.303 0.882 0.294 CB 1.144 18 residues pruned to eliminate duplicates Z: 10 3.692 1.760 0.337 0.277 0.667 0.222 N 1.010 10 residues pruned to eliminate duplicates Z: 20 12.471 1.933 0.298 0.463 0.895 0.421 CB 1.324 20 residues pruned to eliminate duplicates Z: 24 9.150 1.928 0.463 0.319 0.696 0.435 CB 1.187 24 residues pruned to eliminate duplicates Z: 28 10.454 1.863 0.267 0.299 0.889 0.444 CB 1.200 27 residues pruned to eliminate duplicates Z: 7 6.931 1.944 0.398 0.753 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 18 14.544 2.083 0.376 0.487 0.882 0.412 CB 1.413 19 residues pruned to eliminate duplicates Z: 11 11.613 2.005 0.827 0.665 0.900 0.400 CB 0.956 11 residues pruned to eliminate duplicates Z: 18 11.674 2.148 0.472 0.425 0.824 0.588 CB 1.176 18 residues pruned to eliminate duplicates Z: 11 14.987 2.090 0.897 0.729 0.900 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 48 17.939 1.996 0.470 0.409 0.894 0.404 CB 1.098 34 residues pruned to eliminate duplicates Z: 12 15.741 2.030 0.547 0.655 1.000 0.364 CB 1.309 13 residues pruned to eliminate duplicates Z: 6 4.337 1.948 0.397 0.458 0.800 0.600 CB 0.930 Z: 7 6.786 1.827 0.538 0.601 0.833 0.500 CB 1.075 6 residues pruned to eliminate duplicates Z: 9 8.798 1.571 0.330 0.739 1.000 0.250 N 1.201 8 residues pruned to eliminate duplicates Z: 11 7.434 1.588 0.395 0.679 0.800 0.500 N 1.126 11 residues pruned to eliminate duplicates Z: 19 9.574 1.626 0.322 0.575 0.889 0.222 N 1.099 17 residues pruned to eliminate duplicates Z: 7 6.142 1.563 0.384 0.695 0.833 0.667 N 1.165 7 residues pruned to eliminate duplicates Z: 9 4.904 1.611 0.253 0.569 0.750 0.500 N 1.072 9 residues pruned to eliminate duplicates Z: 10 5.899 1.597 0.405 0.670 0.778 0.556 CB 0.963 10 residues pruned to eliminate duplicates Z: 11 3.315 1.513 0.366 0.440 0.700 0.400 CB 0.770 11 residues pruned to eliminate duplicates Z: 11 4.512 1.556 0.409 0.431 0.800 0.300 CB 0.874 11 residues pruned to eliminate duplicates Z: 20 9.579 1.642 0.400 0.531 0.789 0.316 CB 1.174 20 residues pruned to eliminate duplicates Z: 24 10.242 1.704 0.316 0.507 0.783 0.348 CB 1.209 24 residues pruned to eliminate duplicates Z: 12 8.125 1.573 -0.012 0.802 1.000 0.545 N 1.211 12 residues pruned to eliminate duplicates Z: 16 6.738 1.682 0.415 0.330 0.867 0.267 CB 1.015 16 residues pruned to eliminate duplicates Z: 11 6.500 1.632 0.410 0.450 0.900 0.300 N 1.045 11 residues pruned to eliminate duplicates Z: 8 4.336 1.665 0.325 0.401 0.714 0.286 CB 1.153 8 residues pruned to eliminate duplicates Z: 17 6.574 1.651 0.219 0.335 0.812 0.438 N 1.204 17 residues pruned to eliminate duplicates Z: 7 4.537 1.950 0.349 0.219 0.667 0.167 N 1.469 7 residues pruned to eliminate duplicates Z: 20 8.521 1.699 0.352 0.358 0.842 0.421 N 1.178 22 residues pruned to eliminate duplicates Z: 6 2.505 1.770 0.413 0.127 0.800 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 23 6.872 1.871 0.208 0.300 0.818 0.409 CB 0.990 19 residues pruned to eliminate duplicates Z: 7 6.156 1.504 0.523 0.459 1.000 0.333 CB 1.145 Z: 22 7.594 1.948 0.204 0.236 0.810 0.381 CB 1.185 22 residues pruned to eliminate duplicates Z: 6 5.293 1.991 0.089 0.295 1.000 0.200 CB 1.373 Z: 6 4.731 2.008 0.451 0.353 0.600 0.200 O 1.419 5 residues pruned to eliminate duplicates Z: 7 5.171 1.904 0.170 0.372 0.667 0.667 O 1.630 6 residues pruned to eliminate duplicates Z: 8 10.131 1.919 0.527 0.513 0.857 0.571 N 1.504 14 residues pruned to eliminate duplicates Z: 6 5.828 1.912 0.222 0.535 0.800 0.600 N 1.348 6 residues pruned to eliminate duplicates Z: 11 4.560 1.747 0.489 0.293 0.700 0.300 N 0.999 11 residues pruned to eliminate duplicates Z: 11 6.534 1.727 0.223 0.544 0.800 0.400 N 1.171 11 residues pruned to eliminate duplicates Z: 16 13.211 1.752 0.376 0.641 0.933 0.600 N 1.328 16 residues pruned to eliminate duplicates Z: 13 7.188 1.768 0.460 0.404 0.750 0.417 N 1.185 13 residues pruned to eliminate duplicates Z: 11 8.810 1.705 0.344 0.686 0.800 0.500 CB 1.281 11 residues pruned to eliminate duplicates Z: 13 13.193 1.875 0.282 0.639 1.000 0.583 N 1.392 13 residues pruned to eliminate duplicates Z: 18 11.738 1.768 0.540 0.448 0.765 0.353 CB 1.442 18 residues pruned to eliminate duplicates Z: 15 10.650 1.794 0.257 0.542 0.929 0.500 N 1.304 15 residues pruned to eliminate duplicates Z: 20 11.154 1.847 0.380 0.512 0.789 0.474 CB 1.256 20 residues pruned to eliminate duplicates Z: 23 9.681 1.776 0.480 0.435 0.727 0.455 CB 1.154 23 residues pruned to eliminate duplicates Z: 19 9.510 1.685 0.248 0.639 0.833 0.611 CB 1.123 19 residues pruned to eliminate duplicates Z: 24 14.574 1.812 0.402 0.485 0.913 0.391 CB 1.331 26 residues pruned to eliminate duplicates Z: 14 10.725 1.723 0.482 0.740 0.923 0.615 CB 1.018 21 residues pruned to eliminate duplicates Z: 13 10.265 1.825 0.359 0.888 0.917 0.750 CB 0.939 13 residues pruned to eliminate duplicates Z: 8 3.492 1.861 -0.266 0.624 1.000 0.857 CB 0.860 8 residues pruned to eliminate duplicates Z: 14 4.338 1.678 0.275 0.427 0.846 0.615 CB 0.717 14 residues pruned to eliminate duplicates Z: 12 8.499 1.777 0.784 0.587 0.727 0.364 CB 1.023 12 residues pruned to eliminate duplicates Z: 30 16.325 1.849 0.362 0.638 0.862 0.621 CB 1.228 30 residues pruned to eliminate duplicates Z: 25 19.316 1.888 0.502 0.730 0.875 0.667 CB 1.291 25 residues pruned to eliminate duplicates Z: 11 10.686 1.975 0.244 0.749 1.000 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 29 18.444 1.840 0.476 0.670 0.893 0.607 CB 1.228 29 residues pruned to eliminate duplicates 7 1.969 1.638 1.042 0.421 0.833 0.167 CB 0.313 ? Z: 6 8.102 1.851 0.581 0.638 1.000 0.800 CB 1.088 6 residues pruned to eliminate duplicates Z: 27 13.877 1.822 0.421 0.533 0.846 0.654 CB 1.203 27 residues pruned to eliminate duplicates Z: 7 6.883 1.899 0.214 0.715 1.000 1.000 CB 1.003 7 residues pruned to eliminate duplicates Z: 10 7.203 1.840 0.450 0.607 0.778 0.333 CB 1.045 10 residues pruned to eliminate duplicates Z: 11 11.848 2.054 0.440 0.555 0.800 0.500 CB 1.501 11 residues pruned to eliminate duplicates Z: 17 16.499 1.932 0.425 0.673 0.938 0.562 CB 1.363 17 residues pruned to eliminate duplicates Z: 16 15.635 1.975 0.502 0.663 0.800 0.667 CB 1.464 16 residues pruned to eliminate duplicates Z: 9 10.959 1.990 0.722 0.429 0.875 0.375 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 10.276 1.994 0.824 0.438 0.857 0.286 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 17.047 2.163 0.274 0.722 1.000 0.556 CB 1.688 10 residues pruned to eliminate duplicates Z: 10 18.432 2.145 0.636 0.759 1.000 0.667 CB 1.391 10 residues pruned to eliminate duplicates Z: 12 10.584 1.928 0.624 0.631 0.727 0.364 CB 1.239 12 residues pruned to eliminate duplicates Z: 11 18.278 2.155 0.694 0.695 0.800 0.600 CB 1.657 11 residues pruned to eliminate duplicates Z: 13 23.083 2.137 0.559 0.778 1.000 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 13 14.309 1.886 0.556 0.810 0.917 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 12 17.983 1.998 0.465 0.893 0.909 0.818 CB 1.464 12 residues pruned to eliminate duplicates Z: 15 22.090 2.090 0.716 0.649 1.000 0.643 CB 1.433 11 residues pruned to eliminate duplicates Z: 8 18.479 2.045 0.727 0.825 1.000 0.714 N 1.493 8 residues pruned to eliminate duplicates Z: 14 21.023 2.147 0.928 0.636 0.846 0.538 CB 1.466 14 residues pruned to eliminate duplicates Z: 9 20.709 2.161 0.758 0.719 1.000 0.625 CB 1.582 9 residues pruned to eliminate duplicates Z: 10 17.127 2.036 0.941 0.766 0.889 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 14 22.093 2.175 0.740 0.699 0.923 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 7 7.256 2.001 0.301 0.352 1.000 0.667 CB 1.335 390 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 8 D: 6 E: 7 F: 9 G: 13 H: 22 I: 20 J: 17 K: 23 L: 17 M: 9 N: 8 O: 12 P: 30 Q: 25 R: 38 S: 7 T: 7 U: 27 V: 20 W: 30 X: 14 CC for partial structure against native data = 19.19 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.529, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3295 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 691 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 16.155 2.031 0.376 0.559 0.846 0.577 CB 1.265 B: 25 18.648 2.076 0.383 0.551 0.917 0.583 CB 1.376 27 residues pruned to eliminate duplicates C: 6 5.637 1.905 0.223 0.614 1.000 1.000 CB 0.971 D: 16 7.210 2.028 0.011 0.479 0.667 0.467 CB 1.391 16 residues pruned to eliminate duplicates E: 7 6.293 2.208 0.107 0.404 0.667 0.500 N 1.743 F: 15 15.685 2.035 0.244 0.854 0.857 0.786 CB 1.426 G: 6 7.995 2.161 0.517 0.790 0.800 0.800 CB 1.057 H: 21 16.893 1.960 0.391 0.833 0.950 0.650 CB 1.094 I: 6 5.682 1.976 -0.171 0.851 1.000 1.000 CB 1.149 J: 8 5.098 1.893 0.213 0.329 0.714 0.286 CB 1.417 K: 19 20.625 2.085 0.424 0.864 1.000 0.833 CB 1.201 20 residues pruned to eliminate duplicates L: 6 16.120 2.064 0.784 0.757 1.000 0.800 CA 1.558 6 residues pruned to eliminate duplicates M: 12 21.394 2.095 0.728 0.760 1.000 0.636 CB 1.414 15 residues pruned to eliminate duplicates N: 11 16.430 2.059 0.303 0.854 1.000 1.000 CB 1.430 11 residues pruned to eliminate duplicates O: 19 12.875 1.943 0.077 0.888 1.000 0.889 CB 1.044 19 residues pruned to eliminate duplicates P: 7 7.569 1.935 0.059 0.832 0.833 0.667 CB 1.359 Q: 7 5.837 1.932 0.233 0.769 1.000 1.000 CB 0.788 R: 12 8.389 2.137 0.196 0.372 0.727 0.455 CB 1.561 7 residues pruned to eliminate duplicates S: 12 16.921 2.112 0.758 0.742 0.818 0.727 CB 1.352 12 residues pruned to eliminate duplicates T: 15 20.668 2.072 0.484 0.865 0.929 0.786 CB 1.418 12 residues pruned to eliminate duplicates U: 7 6.911 1.876 0.170 0.677 0.833 0.667 N 1.312 7 residues pruned to eliminate duplicates V: 12 18.816 2.089 0.489 0.781 0.909 0.727 N 1.565 12 residues pruned to eliminate duplicates W: 7 8.958 2.044 0.319 0.894 1.000 0.833 CB 0.973 X: 6 3.365 1.907 0.351 0.351 0.600 0.600 CB 1.144 6 1.643 1.446 0.947 0.394 0.600 0.400 CB 0.486 ? Y: 9 6.322 1.815 0.396 0.787 1.000 0.750 CB 0.685 5 residues pruned to eliminate duplicates Z: 7 2.400 1.434 0.528 0.504 0.667 0.500 CB 0.668 Z: 12 14.400 1.975 0.245 0.790 1.000 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 24 11.626 1.994 0.388 0.455 0.739 0.565 CB 1.241 7 residues pruned to eliminate duplicates Z: 18 10.058 1.724 0.390 0.829 0.824 0.765 CB 0.930 Z: 8 4.321 1.612 -0.053 0.688 0.857 0.714 CB 1.050 Z: 15 18.567 2.004 0.580 0.808 0.929 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 11 16.372 1.756 0.812 0.799 1.000 0.700 CB 1.253 Z: 15 11.866 1.827 0.195 0.865 0.929 0.857 CB 1.147 15 residues pruned to eliminate duplicates Z: 7 6.856 1.930 0.429 0.856 0.833 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 6.935 1.977 0.267 0.752 0.750 0.500 CB 1.042 Z: 6 6.298 1.816 0.455 0.870 1.000 0.800 CB 0.778 Z: 15 9.915 1.830 0.147 0.786 1.000 0.714 CB 0.982 12 residues pruned to eliminate duplicates Z: 14 6.302 1.823 0.464 0.417 0.692 0.538 CB 1.032 Z: 9 13.051 2.092 0.588 0.716 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 4.464 1.706 0.212 0.473 0.800 0.600 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 7.629 1.694 0.177 0.746 0.857 0.714 O 1.354 8 residues pruned to eliminate duplicates Z: 9 11.489 1.898 0.734 0.672 0.750 0.500 CB 1.404 9 residues pruned to eliminate duplicates Z: 6 5.009 1.874 0.480 0.298 0.800 0.800 CB 1.265 Z: 9 3.221 1.725 -0.090 0.410 0.750 0.750 CB 1.064 Z: 20 9.418 2.013 0.200 0.347 0.842 0.474 CB 1.254 12 residues pruned to eliminate duplicates Z: 13 13.625 1.916 0.356 0.874 1.000 0.833 CB 1.102 Z: 10 9.295 1.959 0.247 0.878 0.889 0.889 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 2.647 1.427 0.125 0.466 0.800 0.600 CB 0.955 5 residues pruned to eliminate duplicates Z: 12 17.685 2.112 0.327 0.792 1.000 0.909 CB 1.472 12 residues pruned to eliminate duplicates Z: 26 20.979 2.092 0.567 0.513 0.920 0.600 CB 1.374 25 residues pruned to eliminate duplicates Z: 7 3.205 1.801 0.194 0.571 0.833 0.667 CB 0.682 5 residues pruned to eliminate duplicates Z: 12 10.264 1.931 0.518 0.810 0.818 0.364 CB 0.985 10 residues pruned to eliminate duplicates Z: 13 15.091 1.968 0.609 0.759 0.833 0.583 N 1.311 13 residues pruned to eliminate duplicates Z: 13 8.627 1.735 0.084 0.827 0.917 0.667 CB 1.088 13 residues pruned to eliminate duplicates Z: 13 17.545 1.855 0.511 0.782 0.917 0.750 CB 1.538 8 residues pruned to eliminate duplicates Z: 9 11.899 1.683 0.992 0.793 0.875 0.875 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 7.084 1.772 0.397 0.519 0.857 0.857 CB 1.239 Z: 12 11.724 1.981 0.280 0.812 0.818 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 7 2.079 1.976 0.090 0.461 1.000 0.833 CB 0.410 Z: 21 8.107 1.866 0.341 0.303 0.750 0.250 CB 1.203 15 residues pruned to eliminate duplicates Z: 37 14.271 2.043 0.277 0.398 0.833 0.556 CB 1.219 22 residues pruned to eliminate duplicates Z: 7 5.592 1.797 0.696 0.506 0.667 0.667 CB 1.117 Z: 10 9.269 2.051 0.094 0.622 0.889 0.667 N 1.381 10 residues pruned to eliminate duplicates Z: 6 5.478 1.939 0.884 0.296 0.800 0.800 CB 1.053 Z: 10 10.459 1.832 0.217 0.735 0.889 0.556 N 1.426 Z: 9 3.184 1.596 0.281 0.314 0.625 0.375 CB 1.082 Z: 13 10.470 1.529 0.769 0.711 1.000 0.667 CB 0.923 13 residues pruned to eliminate duplicates Z: 9 6.259 1.839 0.196 0.463 0.875 0.500 N 1.195 Z: 19 6.027 1.697 0.323 0.345 0.722 0.333 CB 1.036 Z: 16 16.527 2.126 0.391 0.599 0.933 0.733 CB 1.406 16 residues pruned to eliminate duplicates Z: 10 5.799 1.884 0.132 0.444 0.889 0.444 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 5.561 1.763 0.223 0.698 1.000 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 9 3.944 1.813 0.039 0.508 0.750 0.500 CB 0.979 Z: 11 8.409 1.879 0.490 0.717 0.700 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 4.197 1.678 0.273 0.749 0.833 0.667 CB 0.771 Z: 7 9.284 1.850 0.510 0.555 1.000 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 8.470 1.946 0.110 0.814 1.000 0.800 CB 1.335 9 residues pruned to eliminate duplicates Z: 6 6.700 1.674 0.032 0.785 1.000 0.800 CA 1.350 6 residues pruned to eliminate duplicates Z: 7 3.985 1.783 0.375 0.731 0.667 0.333 CB 0.808 5 residues pruned to eliminate duplicates Z: 13 9.012 1.885 0.350 0.846 0.833 0.750 CB 0.911 13 residues pruned to eliminate duplicates Z: 10 7.729 1.500 0.455 0.505 1.000 0.778 O 1.174 8 residues pruned to eliminate duplicates Z: 12 10.584 1.950 0.387 0.734 0.818 0.545 CB 1.169 12 residues pruned to eliminate duplicates 6 1.920 1.342 -0.118 0.501 0.600 0.600 CB 1.207 ? Z: 6 4.677 1.836 -0.015 0.646 1.000 0.800 CB 1.009 Z: 11 5.533 1.647 0.208 0.638 0.700 0.400 CB 1.103 Z: 9 8.156 1.833 0.783 0.424 0.625 0.375 CB 1.528 6 residues pruned to eliminate duplicates Z: 19 4.744 1.672 0.183 0.154 0.667 0.389 CB 1.298 Z: 14 10.068 1.674 0.584 0.878 1.000 0.923 CB 0.764 Z: 7 5.439 1.597 0.269 0.645 0.833 0.833 CB 1.148 Z: 11 7.360 1.734 0.461 0.452 0.900 0.500 CB 1.072 10 residues pruned to eliminate duplicates Z: 12 8.107 1.744 0.221 0.810 0.909 0.636 CB 0.964 12 residues pruned to eliminate duplicates Z: 8 7.784 1.725 0.174 0.796 1.000 0.714 CB 1.121 Z: 6 3.115 1.512 0.972 0.432 0.400 0.400 O 1.254 6 residues pruned to eliminate duplicates Z: 9 8.476 1.866 0.480 0.714 0.875 0.500 CB 1.021 9 residues pruned to eliminate duplicates 6 1.892 1.065 0.287 0.423 1.000 0.600 N 0.669 ? Z: 17 20.861 2.029 0.641 0.903 0.938 0.875 CB 1.191 16 residues pruned to eliminate duplicates Z: 6 2.871 1.821 0.642 0.851 1.000 1.000 CB 0.318 Z: 12 9.813 1.781 0.440 0.777 0.909 0.636 CB 0.994 12 residues pruned to eliminate duplicates Z: 19 7.816 1.981 0.223 0.252 0.778 0.556 CB 1.300 33 residues pruned to eliminate duplicates Z: 12 16.730 1.929 0.548 0.860 1.000 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 9 6.301 1.808 0.769 0.619 0.875 0.625 CB 0.711 5 residues pruned to eliminate duplicates Z: 12 4.060 1.734 0.286 0.295 0.818 0.636 CB 0.844 Z: 17 16.820 2.146 0.509 0.549 0.812 0.562 CB 1.523 17 residues pruned to eliminate duplicates Z: 10 14.809 2.019 0.926 0.690 1.000 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 10 7.456 1.774 0.440 0.440 0.778 0.333 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 8.586 1.678 0.764 0.835 0.875 0.625 CB 0.878 9 residues pruned to eliminate duplicates Z: 9 3.039 1.731 -0.211 0.327 0.875 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 23 14.793 2.031 0.373 0.416 0.864 0.636 CB 1.430 23 residues pruned to eliminate duplicates Z: 10 6.319 1.693 0.070 0.389 0.889 0.444 CB 1.471 10 residues pruned to eliminate duplicates Z: 10 7.469 1.859 0.329 0.386 0.778 0.556 CB 1.462 7 residues pruned to eliminate duplicates Z: 19 23.358 1.987 0.587 0.883 0.944 0.833 CB 1.337 18 residues pruned to eliminate duplicates Z: 6 6.856 1.785 0.443 0.699 0.800 0.800 CB 1.241 Z: 6 8.821 1.726 0.643 0.848 1.000 0.800 CB 1.032 Z: 13 9.835 2.010 0.364 0.353 0.917 0.583 CB 1.324 10 residues pruned to eliminate duplicates Z: 13 11.227 1.905 0.381 0.811 0.833 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 9 5.584 1.664 0.594 0.275 0.750 0.250 CB 1.281 9 residues pruned to eliminate duplicates Z: 8 3.963 1.529 0.158 0.539 1.000 0.571 CB 0.814 Z: 14 9.761 1.981 0.327 0.384 0.846 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 9 9.194 1.726 0.592 0.593 0.875 0.750 CB 1.237 8 residues pruned to eliminate duplicates Z: 17 10.649 1.748 0.406 0.593 0.812 0.438 N 1.219 13 residues pruned to eliminate duplicates Z: 6 4.587 1.354 1.258 0.476 0.800 0.400 CB 0.859 Z: 8 11.465 1.957 0.102 0.763 1.000 0.571 CB 1.591 8 residues pruned to eliminate duplicates Z: 26 12.987 1.980 0.332 0.419 0.840 0.400 CB 1.276 26 residues pruned to eliminate duplicates Z: 6 3.977 1.954 -0.214 0.411 1.000 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 8 3.070 1.713 0.095 0.473 0.714 0.571 CB 0.891 7 1.853 1.924 -0.020 0.243 0.667 0.333 CB 0.810 ? Z: 11 6.878 1.696 0.467 0.877 1.000 0.800 CB 0.635 Z: 6 5.292 2.020 0.070 0.535 0.800 0.800 N 1.323 Z: 6 2.412 1.708 0.311 0.767 0.600 0.600 CB 0.633 6 residues pruned to eliminate duplicates Z: 8 8.477 1.765 0.735 0.361 0.857 0.571 CB 1.417 8 residues pruned to eliminate duplicates Z: 6 3.404 1.285 0.966 0.531 0.800 0.600 N 0.730 Z: 6 2.243 1.783 0.338 0.524 0.800 0.600 CB 0.513 6 residues pruned to eliminate duplicates Z: 7 2.762 1.725 0.223 0.387 0.833 0.500 CB 0.723 4 residues pruned to eliminate duplicates Z: 22 8.929 1.940 0.316 0.298 0.714 0.476 CB 1.339 22 residues pruned to eliminate duplicates Z: 7 4.478 1.651 0.458 0.347 0.667 0.333 O 1.345 Z: 25 10.901 1.730 0.276 0.521 0.917 0.458 CB 1.077 11 residues pruned to eliminate duplicates Z: 8 6.182 2.125 0.228 0.192 0.857 0.429 CB 1.511 8 residues pruned to eliminate duplicates Z: 6 2.840 1.560 0.735 0.302 0.800 0.400 CB 0.731 Z: 7 3.668 1.701 0.212 0.484 1.000 0.833 CB 0.738 7 residues pruned to eliminate duplicates Z: 10 3.290 1.581 0.164 0.325 0.889 0.556 CB 0.813 10 residues pruned to eliminate duplicates Z: 7 7.112 1.960 0.278 0.502 0.833 0.500 CB 1.388 Z: 7 2.300 1.779 -0.248 0.204 0.833 0.667 CB 1.195 6 residues pruned to eliminate duplicates Z: 7 4.130 1.362 0.495 0.587 0.667 0.667 CB 1.143 Z: 7 6.102 2.068 0.709 0.191 0.833 0.333 CB 1.224 6 residues pruned to eliminate duplicates Z: 15 7.618 1.835 0.302 0.394 0.714 0.357 CB 1.335 15 residues pruned to eliminate duplicates Z: 9 6.137 1.673 0.895 0.419 0.875 0.500 CB 0.851 9 residues pruned to eliminate duplicates Z: 20 9.528 1.956 0.363 0.526 0.789 0.526 CB 1.013 26 residues pruned to eliminate duplicates Z: 6 5.484 1.700 0.309 0.637 0.800 0.800 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 10.036 1.891 0.285 0.684 1.000 0.571 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 2.126 1.512 0.232 0.306 0.600 0.400 CB 1.056 Z: 14 7.897 1.808 0.212 0.506 0.923 0.385 CB 1.076 17 residues pruned to eliminate duplicates Z: 6 3.000 1.687 0.474 0.798 0.600 0.600 CB 0.693 6 residues pruned to eliminate duplicates Z: 6 7.149 1.822 0.211 0.815 0.800 0.600 O 1.377 6 residues pruned to eliminate duplicates Z: 12 5.137 1.886 0.175 0.368 0.818 0.545 CB 0.985 6 1.958 1.442 0.594 0.360 0.600 0.400 CB 0.738 ? Z: 7 4.001 1.639 0.566 0.561 0.833 0.500 CB 0.719 6 residues pruned to eliminate duplicates Z: 14 3.347 1.590 0.144 0.388 0.769 0.231 CB 0.747 6 residues pruned to eliminate duplicates Z: 10 7.484 1.751 0.423 0.347 0.889 0.444 CB 1.330 10 residues pruned to eliminate duplicates Z: 12 9.641 1.845 0.600 0.699 0.909 0.636 CB 0.903 12 residues pruned to eliminate duplicates Z: 15 16.984 2.023 0.263 0.865 1.000 0.714 CB 1.302 15 residues pruned to eliminate duplicates Z: 6 2.683 1.494 1.096 0.431 0.600 0.600 CB 0.686 4 residues pruned to eliminate duplicates Z: 13 10.175 1.657 0.160 0.760 1.000 0.583 CB 1.213 13 residues pruned to eliminate duplicates Z: 7 7.709 1.755 0.401 0.564 1.000 0.833 CB 1.203 Z: 7 2.779 1.466 0.233 0.233 0.833 0.667 CB 1.028 Z: 12 3.100 1.685 0.206 0.276 0.636 0.455 CB 0.932 12 residues pruned to eliminate duplicates Z: 8 3.675 1.738 0.381 0.352 0.714 0.571 N 0.951 8 residues pruned to eliminate duplicates Z: 14 7.844 1.752 0.701 0.359 0.769 0.385 CB 1.104 14 residues pruned to eliminate duplicates 6 1.483 1.435 0.426 0.321 0.400 0.400 CB 0.987 ? Z: 15 5.238 1.769 0.180 0.323 0.714 0.357 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 6.871 1.518 0.401 0.569 1.000 0.600 CB 1.351 Z: 11 12.823 1.903 0.758 0.862 0.900 0.800 CB 0.988 11 residues pruned to eliminate duplicates Z: 26 8.184 1.820 0.160 0.312 0.800 0.480 CB 1.193 26 residues pruned to eliminate duplicates Z: 18 11.611 2.082 0.309 0.467 0.882 0.412 CB 1.211 18 residues pruned to eliminate duplicates Z: 7 2.300 1.977 -0.104 0.300 0.833 0.667 CB 0.795 Z: 16 12.547 1.705 0.505 0.884 0.933 0.800 CB 0.977 13 residues pruned to eliminate duplicates Z: 19 19.573 2.005 0.376 0.850 0.944 0.722 CB 1.311 19 residues pruned to eliminate duplicates Z: 6 9.916 1.673 0.531 0.810 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 14 2.529 1.756 0.189 0.186 0.462 0.154 CB 1.061 14 residues pruned to eliminate duplicates Z: 8 2.256 1.515 0.641 0.286 0.714 0.286 CB 0.611 Z: 18 19.717 2.100 0.501 0.569 0.941 0.647 CB 1.508 19 residues pruned to eliminate duplicates 6 1.442 1.226 0.595 0.278 0.600 0.400 CB 0.706 ? Z: 27 8.270 1.786 0.193 0.227 0.808 0.308 CB 1.296 30 residues pruned to eliminate duplicates Z: 10 15.733 2.270 0.420 0.600 1.000 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 10 2.730 1.335 0.327 0.210 0.778 0.333 CB 0.930 Z: 6 2.414 1.409 0.182 0.297 0.800 0.400 CB 1.017 Z: 8 3.076 1.402 0.426 0.463 0.857 0.714 CB 0.704 8 residues pruned to eliminate duplicates Z: 9 5.289 1.711 0.795 0.863 0.875 0.750 CB 0.511 6 0.316 1.541 0.626 0.833 1.000 1.000 CB 0.042 ? Z: 7 2.149 1.744 -0.048 0.504 0.667 0.333 CB 0.789 Z: 19 7.991 1.599 0.510 0.323 0.833 0.500 N 1.138 Z: 7 3.591 1.406 0.560 0.398 0.833 0.667 N 0.893 Z: 6 2.229 1.193 0.206 0.395 1.000 0.600 N 0.774 6 1.070 1.315 0.442 0.351 0.600 0.600 CB 0.495 ? Z: 7 2.908 1.562 -0.002 0.390 0.833 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 6 3.998 1.413 0.424 0.786 0.800 0.800 O 0.864 6 residues pruned to eliminate duplicates Z: 18 5.386 1.469 0.150 0.373 0.882 0.706 CB 1.004 15 residues pruned to eliminate duplicates Z: 12 5.701 1.628 0.170 0.497 0.727 0.545 CB 1.245 10 residues pruned to eliminate duplicates Z: 10 7.057 1.844 0.156 0.449 1.000 0.333 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 3.598 1.760 0.172 0.349 0.750 0.500 CB 0.968 Z: 8 5.578 1.919 0.137 0.405 1.000 0.571 CB 1.068 Z: 17 7.851 1.749 0.481 0.550 0.750 0.500 CB 0.962 17 residues pruned to eliminate duplicates Z: 8 4.774 1.771 0.513 0.648 0.857 0.571 CB 0.685 16 residues pruned to eliminate duplicates 6 0.925 1.309 -0.171 0.420 0.600 0.400 CB 0.691 ? Z: 20 10.371 1.935 0.533 0.332 0.842 0.368 CB 1.145 23 residues pruned to eliminate duplicates 10 1.905 1.279 0.824 0.159 0.556 0.444 CB 0.744 ? Z: 19 7.770 1.693 0.377 0.337 0.889 0.278 CB 1.056 17 residues pruned to eliminate duplicates Z: 8 3.375 1.691 0.187 0.337 1.000 0.429 CB 0.760 Z: 6 8.598 1.936 1.175 0.883 1.000 0.800 CB 0.660 6 residues pruned to eliminate duplicates 8 1.831 1.669 0.057 0.071 0.714 0.286 CB 0.960 ? Z: 6 3.210 1.650 0.679 0.100 0.800 0.400 CB 1.080 Z: 17 8.756 1.699 1.008 0.402 0.938 0.500 CB 0.759 17 residues pruned to eliminate duplicates 6 0.423 1.524 0.937 0.693 0.800 0.600 CB 0.067 ? Z: 18 12.422 1.718 0.457 0.767 0.941 0.647 CB 1.009 18 residues pruned to eliminate duplicates Z: 17 5.609 1.631 0.011 0.284 0.938 0.250 N 1.158 17 residues pruned to eliminate duplicates Z: 15 8.833 1.894 0.250 0.384 0.857 0.571 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 2.667 1.489 0.260 0.564 0.800 0.400 CB 0.747 6 residues pruned to eliminate duplicates Z: 12 11.648 1.887 0.135 0.848 1.000 0.909 CB 1.217 12 residues pruned to eliminate duplicates Z: 7 4.896 1.481 -0.072 0.754 1.000 0.833 O 1.160 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 13.554 2.167 0.301 0.722 0.786 0.429 CB 1.338 15 residues pruned to eliminate duplicates Z: 13 23.683 2.253 0.433 0.844 1.000 0.750 CB 1.575 13 residues pruned to eliminate duplicates Z: 13 23.123 2.264 0.399 0.864 1.000 0.500 CB 1.545 14 residues pruned to eliminate duplicates Z: 14 24.574 2.211 0.495 0.852 1.000 0.769 CB 1.525 14 residues pruned to eliminate duplicates Z: 14 19.399 1.996 0.654 0.815 0.923 0.769 N 1.343 13 residues pruned to eliminate duplicates Z: 12 19.476 2.100 0.626 0.802 0.909 0.818 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 15.271 2.108 0.676 0.718 0.727 0.545 N 1.471 12 residues pruned to eliminate duplicates Z: 13 15.502 2.056 0.551 0.596 0.833 0.500 CB 1.537 13 residues pruned to eliminate duplicates Z: 12 16.203 2.050 0.553 0.781 0.909 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 24.274 2.160 0.730 0.691 0.917 0.750 N 1.717 14 residues pruned to eliminate duplicates Z: 11 18.435 2.103 0.441 0.844 1.000 0.900 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 22.676 2.240 0.548 0.777 1.000 0.778 CB 1.707 10 residues pruned to eliminate duplicates Z: 10 6.657 1.690 0.539 0.330 0.889 0.556 CB 1.156 7 residues pruned to eliminate duplicates Z: 6 4.394 1.500 0.454 0.229 1.000 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 7.645 1.667 0.256 0.607 1.000 0.667 CB 1.346 7 residues pruned to eliminate duplicates Z: 6 4.227 1.791 0.487 0.253 0.800 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 8 7.191 1.907 0.583 0.376 0.857 0.429 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 4.330 1.447 0.446 0.486 1.000 0.500 N 0.857 Z: 6 5.538 1.633 0.614 0.744 0.800 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 6 3.835 1.555 0.789 0.309 0.800 0.400 N 0.953 6 residues pruned to eliminate duplicates Z: 7 9.327 1.813 0.892 0.367 1.000 0.333 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 5.234 1.972 0.271 0.600 1.000 0.800 CB 0.849 7 residues pruned to eliminate duplicates Z: 7 6.361 1.904 0.510 0.267 0.833 0.167 CB 1.413 7 residues pruned to eliminate duplicates Z: 11 5.257 1.684 0.154 0.386 0.900 0.300 CB 1.073 9 residues pruned to eliminate duplicates Z: 8 9.491 2.044 0.332 0.790 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 10 6.867 1.876 0.377 0.474 0.778 0.556 CB 1.169 10 residues pruned to eliminate duplicates Z: 9 7.659 1.923 0.299 0.592 0.875 0.750 CB 1.134 9 residues pruned to eliminate duplicates Z: 9 9.448 1.811 0.601 0.584 0.875 0.875 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 9.815 1.852 0.437 0.618 0.875 0.875 CB 1.333 10 residues pruned to eliminate duplicates Z: 10 5.980 1.769 0.255 0.472 0.889 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 13 7.860 1.749 0.229 0.356 1.000 0.417 CB 1.233 8 residues pruned to eliminate duplicates Z: 8 4.085 1.357 0.337 0.596 0.857 0.714 CB 0.906 6 residues pruned to eliminate duplicates Z: 6 3.554 1.684 0.239 0.311 0.800 0.400 CB 1.174 Z: 13 11.790 2.112 0.242 0.563 0.750 0.500 CB 1.627 19 residues pruned to eliminate duplicates Z: 12 15.763 2.066 0.478 0.492 0.909 0.455 CB 1.727 12 residues pruned to eliminate duplicates Z: 11 9.475 2.128 0.007 0.601 0.900 0.600 CB 1.411 11 residues pruned to eliminate duplicates Z: 19 11.498 1.987 0.223 0.573 0.833 0.556 CB 1.247 19 residues pruned to eliminate duplicates Z: 12 8.310 1.995 0.298 0.552 0.818 0.727 N 1.124 12 residues pruned to eliminate duplicates Z: 9 11.869 2.075 0.379 0.525 0.875 0.250 CB 1.634 9 residues pruned to eliminate duplicates Z: 14 14.832 2.036 0.546 0.498 0.923 0.385 CB 1.419 14 residues pruned to eliminate duplicates Z: 17 9.854 1.862 0.616 0.653 0.750 0.438 CB 0.947 17 residues pruned to eliminate duplicates Z: 14 22.455 2.108 0.647 0.810 1.000 0.923 CB 1.370 14 residues pruned to eliminate duplicates Z: 20 19.466 2.096 0.448 0.689 0.947 0.737 CB 1.306 20 residues pruned to eliminate duplicates Z: 18 20.931 2.078 0.271 0.870 1.000 0.765 CB 1.403 18 residues pruned to eliminate duplicates Z: 19 24.327 2.204 0.499 0.811 1.000 0.611 CB 1.324 20 residues pruned to eliminate duplicates Z: 10 12.142 2.048 0.425 0.806 0.889 0.556 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 10.861 2.182 0.267 0.686 1.000 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 19 12.197 2.095 0.234 0.653 0.889 0.500 CB 1.086 19 residues pruned to eliminate duplicates Z: 9 15.017 2.250 0.536 0.691 1.000 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 8 8.894 1.888 0.490 0.736 0.714 0.286 CB 1.353 8 residues pruned to eliminate duplicates Z: 17 17.130 2.014 0.563 0.859 0.938 0.688 CB 1.068 17 residues pruned to eliminate duplicates Z: 7 8.942 1.860 0.410 0.747 1.000 0.667 CB 1.116 7 residues pruned to eliminate duplicates 6 1.527 1.560 0.213 0.312 0.600 0.200 CB 0.740 ? Z: 7 2.178 1.682 0.320 0.650 0.667 0.333 CB 0.522 7 residues pruned to eliminate duplicates Z: 18 7.558 1.704 0.258 0.435 0.824 0.294 CB 1.111 18 residues pruned to eliminate duplicates Z: 11 4.906 1.614 0.169 0.338 0.900 0.200 CB 1.090 11 residues pruned to eliminate duplicates Z: 20 6.424 1.681 0.282 0.380 0.737 0.211 CB 1.054 20 residues pruned to eliminate duplicates Z: 17 7.282 1.698 0.343 0.433 0.812 0.438 CB 1.053 17 residues pruned to eliminate duplicates Z: 10 11.424 1.773 0.591 0.651 0.889 0.444 CB 1.319 8 residues pruned to eliminate duplicates Z: 7 13.655 1.935 0.777 0.843 1.000 0.833 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 14.699 1.980 0.773 0.854 1.000 0.833 CB 1.262 8 residues pruned to eliminate duplicates Z: 8 10.047 2.021 0.215 0.789 1.000 0.714 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 12.258 2.082 0.504 0.618 0.875 0.750 N 1.415 9 residues pruned to eliminate duplicates Z: 17 7.699 1.857 0.250 0.445 0.812 0.250 CB 1.080 17 residues pruned to eliminate duplicates Z: 13 9.511 1.990 0.202 0.551 0.917 0.417 CB 1.191 13 residues pruned to eliminate duplicates Z: 14 8.104 1.933 0.318 0.493 0.846 0.385 CB 1.050 14 residues pruned to eliminate duplicates Z: 14 9.676 1.950 0.315 0.512 0.923 0.308 CB 1.121 14 residues pruned to eliminate duplicates Z: 13 8.833 2.019 0.398 0.472 0.833 0.250 CB 1.115 8 residues pruned to eliminate duplicates Z: 11 4.545 1.467 0.579 0.576 0.600 0.200 CB 0.961 5 residues pruned to eliminate duplicates Z: 11 8.298 1.929 0.070 0.804 0.900 0.900 CB 1.084 12 residues pruned to eliminate duplicates Z: 11 9.426 1.982 0.263 0.807 0.900 0.900 CB 1.012 11 residues pruned to eliminate duplicates Z: 13 12.714 1.856 0.421 0.708 1.000 0.667 CB 1.152 12 residues pruned to eliminate duplicates Z: 12 11.687 1.850 0.345 0.739 1.000 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 12.751 1.992 0.521 0.742 1.000 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 8.700 1.839 0.206 0.478 0.818 0.545 CB 1.478 12 residues pruned to eliminate duplicates Z: 6 11.940 2.077 0.478 0.692 1.000 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 8 9.377 1.917 0.485 0.711 0.714 0.571 N 1.439 8 residues pruned to eliminate duplicates Z: 7 10.298 1.881 0.585 0.814 0.833 0.333 N 1.288 7 residues pruned to eliminate duplicates Z: 16 11.776 1.778 0.251 0.661 0.867 0.533 CB 1.358 13 residues pruned to eliminate duplicates Z: 19 12.707 1.748 0.450 0.804 0.944 0.722 CB 0.959 19 residues pruned to eliminate duplicates Z: 19 13.968 1.762 0.194 0.667 1.000 0.500 CB 1.341 17 residues pruned to eliminate duplicates Z: 15 14.952 1.893 0.228 0.807 1.000 0.643 CB 1.315 15 residues pruned to eliminate duplicates Z: 9 6.427 1.795 0.385 0.441 1.000 0.125 N 0.971 9 residues pruned to eliminate duplicates Z: 15 6.806 1.644 0.223 0.423 0.786 0.357 N 1.247 15 residues pruned to eliminate duplicates Z: 14 8.272 1.818 0.302 0.543 0.769 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 14 7.605 1.866 0.375 0.487 0.769 0.385 N 1.082 14 residues pruned to eliminate duplicates Z: 15 6.938 1.845 0.325 0.408 0.714 0.286 N 1.170 15 residues pruned to eliminate duplicates Z: 16 8.351 1.724 0.286 0.442 0.933 0.400 N 1.105 16 residues pruned to eliminate duplicates Z: 14 9.060 1.728 0.358 0.632 0.846 0.615 CB 1.118 16 residues pruned to eliminate duplicates Z: 14 8.687 1.710 0.378 0.847 0.923 0.692 CB 0.822 14 residues pruned to eliminate duplicates Z: 12 11.815 1.858 0.581 0.584 0.909 0.818 CB 1.231 12 residues pruned to eliminate duplicates Z: 9 9.582 1.715 0.488 0.844 0.875 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 13 10.790 1.735 0.666 0.872 1.000 0.917 CB 0.785 13 residues pruned to eliminate duplicates Z: 9 4.609 1.821 0.172 0.736 0.750 0.625 CB 0.823 9 residues pruned to eliminate duplicates Z: 14 7.626 1.626 0.581 0.602 0.769 0.615 CB 0.971 14 residues pruned to eliminate duplicates Z: 14 8.810 1.811 0.376 0.608 0.846 0.769 CB 1.046 14 residues pruned to eliminate duplicates Z: 13 9.550 1.735 0.646 0.609 0.917 0.500 CB 0.949 13 residues pruned to eliminate duplicates Z: 14 10.057 1.733 0.469 0.727 0.846 0.692 CB 1.055 14 residues pruned to eliminate duplicates Z: 17 14.385 1.708 0.599 0.826 0.938 0.688 CB 1.060 17 residues pruned to eliminate duplicates Z: 17 12.774 1.696 0.457 0.822 0.875 0.625 CB 1.118 16 residues pruned to eliminate duplicates Z: 18 16.950 1.700 0.716 0.828 1.000 0.588 CB 1.061 18 residues pruned to eliminate duplicates Z: 18 15.790 1.701 0.667 0.833 0.941 0.647 CB 1.077 18 residues pruned to eliminate duplicates Z: 7 8.863 1.743 0.292 0.607 1.000 0.500 CB 1.450 6 residues pruned to eliminate duplicates Z: 7 6.827 1.721 0.302 0.782 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 4.831 1.599 0.266 0.640 0.714 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 7.581 1.535 0.498 0.705 0.857 0.571 CB 1.207 6 residues pruned to eliminate duplicates Z: 7 6.456 1.565 0.606 0.687 0.833 0.833 CB 1.060 7 residues pruned to eliminate duplicates Z: 8 6.602 1.629 0.511 0.692 0.714 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 7 9.014 1.945 0.440 0.791 1.000 0.833 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 6.554 1.945 0.116 0.784 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 5.230 1.933 -0.038 0.721 1.000 0.400 CB 1.030 6 residues pruned to eliminate duplicates Z: 7 5.256 2.010 0.165 0.645 0.667 0.500 CB 1.201 6 residues pruned to eliminate duplicates Z: 7 8.629 1.986 0.378 0.664 0.833 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 6.700 1.700 0.351 0.834 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 7 6.013 1.612 0.293 0.658 1.000 1.000 CB 1.017 6 residues pruned to eliminate duplicates Z: 8 7.487 1.746 0.415 0.822 1.000 0.857 CB 0.867 6 residues pruned to eliminate duplicates Z: 8 7.179 1.649 0.294 0.819 1.000 0.429 CB 0.965 8 residues pruned to eliminate duplicates Z: 9 9.923 1.661 0.646 0.804 1.000 0.625 CB 0.984 8 residues pruned to eliminate duplicates Z: 11 7.535 1.539 0.561 0.749 0.900 0.400 CB 0.883 11 residues pruned to eliminate duplicates Z: 13 6.120 1.418 0.561 0.485 0.917 0.417 CB 0.884 11 residues pruned to eliminate duplicates Z: 10 9.682 1.621 0.592 0.761 0.889 0.667 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 4.210 1.510 0.798 0.648 0.667 0.333 CB 0.676 10 residues pruned to eliminate duplicates Z: 12 8.495 1.890 0.270 0.597 0.818 0.364 N 1.190 12 residues pruned to eliminate duplicates Z: 11 5.456 1.958 0.149 0.510 0.700 0.400 N 1.084 11 residues pruned to eliminate duplicates Z: 12 13.690 1.936 0.400 0.775 0.909 0.545 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 18.875 2.090 0.577 0.789 0.909 0.636 CB 1.474 12 residues pruned to eliminate duplicates Z: 12 15.064 1.976 0.455 0.761 0.818 0.545 CB 1.532 12 residues pruned to eliminate duplicates Z: 12 16.457 1.972 0.535 0.764 1.000 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 12 10.371 1.964 0.333 0.780 0.818 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 8.972 1.777 1.321 0.437 0.667 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 11 7.237 1.913 0.143 0.565 0.800 0.400 N 1.229 11 residues pruned to eliminate duplicates Z: 14 12.818 1.914 0.544 0.652 0.923 0.538 CB 1.132 14 residues pruned to eliminate duplicates Z: 26 17.057 2.091 0.388 0.526 0.760 0.560 CB 1.507 26 residues pruned to eliminate duplicates Z: 24 15.817 2.065 0.408 0.554 0.826 0.652 CB 1.304 24 residues pruned to eliminate duplicates Z: 26 17.308 2.071 0.391 0.546 0.800 0.720 CB 1.437 26 residues pruned to eliminate duplicates Z: 24 19.432 2.047 0.336 0.566 0.913 0.609 CB 1.521 24 residues pruned to eliminate duplicates Z: 27 22.343 2.067 0.545 0.545 0.846 0.654 CB 1.551 25 residues pruned to eliminate duplicates Z: 7 12.397 2.057 0.929 0.487 1.000 0.833 CA 1.292 7 residues pruned to eliminate duplicates Z: 19 20.948 2.107 0.426 0.540 0.944 0.722 CB 1.673 19 residues pruned to eliminate duplicates Z: 22 16.956 2.107 0.345 0.466 0.905 0.619 CB 1.493 22 residues pruned to eliminate duplicates Z: 27 19.419 2.066 0.506 0.530 0.808 0.538 CB 1.472 27 residues pruned to eliminate duplicates Z: 26 21.863 2.039 0.690 0.533 0.880 0.640 CB 1.397 26 residues pruned to eliminate duplicates Z: 16 20.460 2.167 0.502 0.627 0.933 0.733 CB 1.543 16 residues pruned to eliminate duplicates Z: 23 15.699 2.081 0.430 0.501 0.818 0.500 CB 1.373 23 residues pruned to eliminate duplicates Z: 19 17.962 2.128 0.481 0.520 0.889 0.667 CB 1.482 19 residues pruned to eliminate duplicates Z: 17 20.003 2.170 0.354 0.652 0.875 0.688 CB 1.690 17 residues pruned to eliminate duplicates Z: 14 16.523 2.028 0.507 0.627 0.923 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 30 20.562 2.046 0.434 0.612 0.862 0.655 CB 1.358 30 residues pruned to eliminate duplicates Z: 30 22.890 2.067 0.552 0.624 0.897 0.655 CB 1.315 30 residues pruned to eliminate duplicates Z: 27 15.984 2.064 0.454 0.521 0.808 0.577 CB 1.267 27 residues pruned to eliminate duplicates Z: 6 4.483 1.628 0.471 0.423 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates Z: 10 3.847 1.820 0.294 0.259 0.667 0.333 CB 1.076 10 residues pruned to eliminate duplicates Z: 14 4.557 1.836 0.179 0.276 0.769 0.462 CB 0.978 14 residues pruned to eliminate duplicates Z: 14 4.514 1.869 0.128 0.160 0.769 0.385 CB 1.171 14 residues pruned to eliminate duplicates Z: 7 3.810 2.005 0.249 0.323 0.500 0.500 CB 1.510 7 residues pruned to eliminate duplicates Z: 7 3.643 1.990 0.064 0.392 0.667 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 25 7.247 1.911 0.160 0.257 0.667 0.375 CB 1.322 25 residues pruned to eliminate duplicates Z: 18 6.794 1.869 0.390 0.194 0.706 0.412 CB 1.295 18 residues pruned to eliminate duplicates Z: 6 2.859 1.942 -0.054 0.488 0.800 0.800 CB 0.880 6 residues pruned to eliminate duplicates Z: 30 13.038 2.119 0.248 0.426 0.793 0.517 CB 1.246 30 residues pruned to eliminate duplicates Z: 15 8.011 2.032 0.163 0.397 0.786 0.357 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 6.786 1.974 0.369 0.381 0.643 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 27 11.263 2.105 0.296 0.387 0.808 0.500 CB 1.129 27 residues pruned to eliminate duplicates Z: 28 13.398 2.064 0.436 0.350 0.852 0.407 CB 1.202 28 residues pruned to eliminate duplicates Z: 40 11.996 1.999 0.293 0.338 0.744 0.462 CB 1.193 40 residues pruned to eliminate duplicates Z: 12 6.956 2.056 0.411 0.238 0.818 0.455 CB 1.198 16 residues pruned to eliminate duplicates Z: 6 3.846 1.837 0.078 0.374 0.800 0.400 CB 1.242 Z: 20 9.583 1.895 0.246 0.349 0.842 0.474 N 1.303 26 residues pruned to eliminate duplicates Z: 26 9.930 2.051 0.164 0.231 0.840 0.520 CB 1.356 26 residues pruned to eliminate duplicates Z: 25 10.400 2.048 0.261 0.298 0.792 0.500 CB 1.300 10 residues pruned to eliminate duplicates Z: 7 5.871 1.658 0.395 0.380 1.000 0.333 N 1.177 7 residues pruned to eliminate duplicates Z: 39 11.978 1.878 0.232 0.321 0.868 0.342 CB 1.178 39 residues pruned to eliminate duplicates Z: 36 12.818 1.942 0.270 0.370 0.771 0.314 CB 1.309 36 residues pruned to eliminate duplicates Z: 25 13.483 2.002 0.453 0.412 0.875 0.458 CB 1.185 25 residues pruned to eliminate duplicates Z: 18 11.104 2.054 0.318 0.496 0.882 0.647 CB 1.132 18 residues pruned to eliminate duplicates Z: 7 6.865 1.998 0.384 0.549 1.000 0.833 CB 0.965 7 residues pruned to eliminate duplicates Z: 18 9.547 2.095 0.134 0.477 0.824 0.471 CB 1.211 18 residues pruned to eliminate duplicates Z: 33 13.001 1.962 0.205 0.395 0.844 0.344 CB 1.287 19 residues pruned to eliminate duplicates Z: 9 9.830 1.724 0.675 0.428 1.000 0.500 N 1.296 9 residues pruned to eliminate duplicates Z: 22 13.937 2.028 0.294 0.466 0.905 0.524 CB 1.326 24 residues pruned to eliminate duplicates Z: 18 9.074 2.052 0.188 0.476 0.765 0.471 CB 1.210 18 residues pruned to eliminate duplicates Z: 17 10.405 2.069 0.318 0.427 0.875 0.375 CB 1.177 17 residues pruned to eliminate duplicates Z: 27 11.372 1.931 0.406 0.378 0.885 0.423 CB 1.057 25 residues pruned to eliminate duplicates Z: 8 8.008 2.068 0.335 0.443 0.857 0.000 CB 1.355 8 residues pruned to eliminate duplicates Z: 17 11.698 2.081 0.369 0.555 0.812 0.438 CB 1.198 17 residues pruned to eliminate duplicates Z: 12 3.789 1.881 0.257 0.470 0.636 0.273 CB 0.783 Z: 11 13.455 1.922 0.975 0.628 0.900 0.400 CB 1.104 18 residues pruned to eliminate duplicates Z: 12 13.340 2.006 0.604 0.712 1.000 0.727 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 13.516 1.873 0.808 0.798 0.857 0.714 CB 1.356 8 residues pruned to eliminate duplicates Z: 10 14.031 2.101 0.745 0.709 1.000 0.667 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 5.953 1.815 0.598 0.592 0.857 0.714 CB 0.829 8 residues pruned to eliminate duplicates Z: 6 9.734 1.925 0.542 0.730 1.000 0.600 CB 1.193 Z: 6 7.293 1.799 0.705 0.598 1.000 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 8 6.535 1.837 0.530 0.500 0.857 0.429 CB 1.025 6 residues pruned to eliminate duplicates Z: 14 9.863 1.542 0.544 0.753 1.000 0.615 CB 0.917 14 residues pruned to eliminate duplicates Z: 9 8.267 1.761 0.369 0.692 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 12 7.214 1.610 0.091 0.543 0.909 0.455 N 1.307 12 residues pruned to eliminate duplicates Z: 10 4.284 1.633 0.129 0.381 0.778 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 23 7.480 1.675 0.262 0.275 0.818 0.409 CB 1.189 23 residues pruned to eliminate duplicates Z: 8 2.260 1.596 0.320 0.214 0.571 0.143 CB 0.994 8 residues pruned to eliminate duplicates Z: 11 7.573 1.677 0.279 0.620 0.900 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 28 9.543 1.709 0.198 0.424 0.815 0.370 CB 1.192 28 residues pruned to eliminate duplicates Z: 15 9.543 1.706 0.292 0.608 0.857 0.500 CB 1.218 15 residues pruned to eliminate duplicates Z: 25 8.999 1.736 0.050 0.412 0.875 0.542 CB 1.263 25 residues pruned to eliminate duplicates Z: 11 7.233 1.710 0.204 0.738 0.800 0.200 CB 1.122 11 residues pruned to eliminate duplicates Z: 14 5.654 1.866 -0.088 0.273 0.923 0.385 CB 1.291 14 residues pruned to eliminate duplicates Z: 26 11.716 1.766 0.109 0.544 0.920 0.520 CB 1.246 29 residues pruned to eliminate duplicates Z: 22 7.121 1.623 0.384 0.358 0.810 0.476 CB 0.997 22 residues pruned to eliminate duplicates Z: 7 4.036 1.657 0.112 0.469 0.667 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 20 11.330 1.725 0.240 0.618 0.947 0.579 CB 1.147 20 residues pruned to eliminate duplicates Z: 11 6.284 1.771 0.097 0.309 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 27 11.946 1.723 0.242 0.504 0.923 0.538 CB 1.182 26 residues pruned to eliminate duplicates Z: 7 6.063 1.677 0.110 0.521 1.000 0.500 N 1.302 Z: 6 5.422 1.471 0.634 0.412 1.000 0.400 N 1.106 7 residues pruned to eliminate duplicates Z: 6 7.198 1.953 0.356 0.382 0.800 0.800 CB 1.723 6 residues pruned to eliminate duplicates Z: 20 9.379 2.044 0.257 0.331 0.684 0.316 CB 1.472 20 residues pruned to eliminate duplicates Z: 21 11.851 1.991 0.405 0.394 0.800 0.400 CB 1.324 21 residues pruned to eliminate duplicates Z: 6 2.384 1.699 0.614 0.282 0.600 0.200 O 0.829 6 residues pruned to eliminate duplicates Z: 21 10.903 2.036 0.330 0.328 0.850 0.350 CB 1.279 18 residues pruned to eliminate duplicates Z: 7 3.194 1.384 0.323 0.377 0.833 0.167 N 0.974 7 residues pruned to eliminate duplicates Z: 9 5.653 1.784 0.159 0.384 1.000 0.875 N 1.093 9 residues pruned to eliminate duplicates Z: 25 17.685 1.881 0.440 0.540 0.917 0.583 CB 1.398 24 residues pruned to eliminate duplicates Z: 10 8.611 1.721 0.377 0.638 0.778 0.444 N 1.368 10 residues pruned to eliminate duplicates Z: 15 13.115 1.855 0.362 0.567 0.929 0.643 N 1.400 15 residues pruned to eliminate duplicates Z: 15 15.268 1.870 0.379 0.660 1.000 0.786 CB 1.364 15 residues pruned to eliminate duplicates Z: 27 14.160 1.811 0.352 0.525 0.885 0.385 N 1.251 14 residues pruned to eliminate duplicates Z: 11 10.355 1.767 0.219 0.792 0.900 0.600 N 1.307 11 residues pruned to eliminate duplicates Z: 24 12.593 1.801 0.394 0.458 0.870 0.435 CB 1.256 24 residues pruned to eliminate duplicates Z: 25 15.384 1.793 0.515 0.514 0.917 0.542 CB 1.243 25 residues pruned to eliminate duplicates Z: 24 16.082 1.927 0.554 0.477 0.913 0.435 CB 1.255 24 residues pruned to eliminate duplicates Z: 19 15.345 1.803 0.580 0.582 0.889 0.444 CB 1.320 19 residues pruned to eliminate duplicates Z: 16 10.997 1.900 0.446 0.524 0.867 0.467 CB 1.164 16 residues pruned to eliminate duplicates Z: 20 11.942 1.839 0.450 0.484 0.789 0.474 CB 1.322 20 residues pruned to eliminate duplicates Z: 25 15.110 1.889 0.519 0.491 0.958 0.625 CB 1.132 25 residues pruned to eliminate duplicates Z: 23 13.989 1.879 0.382 0.489 0.818 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 24 14.688 1.895 0.399 0.513 0.870 0.391 CB 1.312 24 residues pruned to eliminate duplicates Z: 24 10.367 1.799 0.242 0.512 0.826 0.391 CB 1.158 24 residues pruned to eliminate duplicates Z: 24 11.678 1.774 0.317 0.529 0.870 0.391 CB 1.166 24 residues pruned to eliminate duplicates Z: 14 7.895 1.769 0.498 0.571 0.692 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 12 6.088 1.958 0.223 0.500 0.727 0.455 CB 1.054 12 residues pruned to eliminate duplicates Z: 9 10.013 1.891 0.433 0.795 0.875 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 27 17.758 1.937 0.308 0.687 0.923 0.500 CB 1.254 27 residues pruned to eliminate duplicates Z: 10 7.725 1.889 0.484 0.464 0.667 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 31 15.429 1.676 0.547 0.469 0.867 0.433 CB 1.294 26 residues pruned to eliminate duplicates Z: 11 14.439 2.005 0.685 0.896 0.800 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 14 14.143 1.918 0.644 0.797 1.000 0.769 CB 0.959 14 residues pruned to eliminate duplicates Z: 11 8.860 1.638 0.580 0.698 0.900 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 12 14.834 1.974 0.419 0.609 1.000 0.636 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 4.464 2.261 0.299 0.302 0.600 0.400 CB 1.414 6 residues pruned to eliminate duplicates Z: 14 13.656 2.013 0.569 0.411 0.923 0.385 N 1.426 14 residues pruned to eliminate duplicates Z: 10 18.805 2.215 0.493 0.704 1.000 0.333 CB 1.575 10 residues pruned to eliminate duplicates Z: 18 12.011 2.015 0.670 0.450 0.765 0.294 CB 1.192 18 residues pruned to eliminate duplicates Z: 21 10.345 2.018 0.451 0.374 0.800 0.450 N 1.130 20 residues pruned to eliminate duplicates Z: 9 23.855 2.081 0.950 0.818 1.000 0.500 CB 1.577 9 residues pruned to eliminate duplicates Z: 10 21.698 2.148 0.794 0.817 1.000 0.889 CB 1.426 10 residues pruned to eliminate duplicates Z: 14 23.046 2.280 0.853 0.681 0.923 0.769 CB 1.388 14 residues pruned to eliminate duplicates Z: 14 22.924 2.251 0.844 0.650 0.923 0.538 CB 1.443 14 residues pruned to eliminate duplicates Z: 9 18.929 2.144 1.020 0.743 0.875 0.750 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 17.781 2.208 1.034 0.788 1.000 0.571 CB 1.162 8 residues pruned to eliminate duplicates 399 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 10 D: 7 E: 8 F: 10 G: 13 H: 21 I: 17 J: 19 K: 23 L: 18 M: 9 N: 8 O: 11 P: 32 Q: 26 R: 38 S: 8 T: 27 U: 20 V: 28 W: 26 CC for partial structure against native data = 20.45 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.542, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3366 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 695 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 14.536 2.048 0.405 0.547 0.778 0.500 CB 1.462 B: 15 9.404 2.010 0.144 0.518 0.786 0.500 CB 1.367 5 residues pruned to eliminate duplicates C: 6 17.629 1.987 1.396 0.710 1.000 0.600 CA 1.369 6 residues pruned to eliminate duplicates D: 14 8.401 2.083 0.277 0.246 0.769 0.308 CB 1.526 E: 9 4.519 1.688 0.427 0.272 0.750 0.375 CB 1.145 F: 17 19.956 2.154 0.288 0.870 0.938 0.688 CB 1.401 G: 12 11.098 2.081 0.395 0.276 1.000 0.455 CB 1.485 14 residues pruned to eliminate duplicates H: 8 7.851 2.011 0.186 0.724 0.857 0.714 CB 1.186 I: 14 24.543 2.146 0.662 0.908 1.000 0.769 CB 1.355 J: 8 6.755 2.030 0.057 0.764 0.857 0.714 CB 1.099 K: 11 19.404 2.134 0.349 0.762 1.000 0.800 N 1.688 11 residues pruned to eliminate duplicates L: 22 24.385 1.927 0.448 0.842 1.000 0.571 CB 1.421 17 residues pruned to eliminate duplicates M: 10 14.139 2.007 0.448 0.854 1.000 0.778 CB 1.198 6 residues pruned to eliminate duplicates N: 6 4.815 1.716 0.536 0.536 0.800 0.800 CB 0.986 O: 13 11.040 1.974 0.559 0.713 0.917 0.500 CB 0.931 12 residues pruned to eliminate duplicates P: 8 18.831 2.203 0.525 0.813 1.000 0.571 CB 1.613 9 residues pruned to eliminate duplicates Q: 6 15.838 1.982 1.074 0.814 1.000 0.800 N 1.312 6 residues pruned to eliminate duplicates R: 7 4.495 1.809 -0.123 0.646 0.833 0.833 CB 1.211 S: 9 10.122 1.909 0.338 0.757 0.875 0.625 CB 1.273 T: 9 8.905 1.674 0.379 0.832 0.875 0.875 O 1.170 U: 8 7.738 1.812 0.493 0.860 1.000 0.857 CB 0.795 V: 11 17.765 2.135 0.460 0.753 0.900 0.700 N 1.599 11 residues pruned to eliminate duplicates W: 7 6.606 1.833 0.372 0.469 1.000 0.667 CB 1.106 X: 12 17.854 2.018 0.772 0.759 0.818 0.636 N 1.461 12 residues pruned to eliminate duplicates Y: 12 10.844 1.795 0.170 0.781 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 12 14.786 2.108 0.437 0.681 0.818 0.545 N 1.523 12 residues pruned to eliminate duplicates Z: 12 21.861 2.097 0.678 0.782 0.909 0.636 N 1.607 11 residues pruned to eliminate duplicates Z: 15 6.084 1.697 0.296 0.355 0.714 0.571 CB 1.210 Z: 7 5.765 1.784 0.441 0.638 0.667 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 11 12.037 2.061 0.354 0.797 0.900 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 8 6.587 1.808 0.327 0.856 1.000 0.857 CB 0.765 Z: 9 9.752 2.121 -0.046 0.579 1.000 0.625 CB 1.579 9 residues pruned to eliminate duplicates Z: 8 3.287 1.723 0.470 0.832 1.000 0.571 CB 0.368 8 residues pruned to eliminate duplicates Z: 9 4.040 1.962 -0.037 0.299 0.750 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 4.390 1.740 0.123 0.516 0.833 0.500 CB 1.084 Z: 7 11.004 2.174 0.401 0.636 0.833 0.667 N 1.558 7 residues pruned to eliminate duplicates Z: 19 17.622 2.072 0.440 0.557 0.889 0.611 CB 1.481 20 residues pruned to eliminate duplicates Z: 13 9.593 1.782 0.066 0.829 0.917 0.750 CB 1.196 8 residues pruned to eliminate duplicates Z: 8 4.103 1.919 0.458 0.252 0.571 0.286 N 1.290 Z: 21 27.127 1.995 0.683 0.859 1.000 0.850 CB 1.330 22 residues pruned to eliminate duplicates Z: 9 10.633 1.787 0.377 0.846 1.000 0.875 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 7.387 1.586 0.357 0.764 0.857 0.714 CB 1.198 Z: 8 10.401 1.951 0.641 0.469 1.000 0.857 CB 1.268 Z: 9 6.039 1.927 0.192 0.531 0.875 0.375 CB 1.031 Z: 14 12.516 1.848 0.310 0.743 0.923 0.538 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 11.192 1.619 0.898 0.585 0.857 0.571 CB 1.480 Z: 8 7.603 1.738 0.765 0.609 0.714 0.429 CA 1.183 Z: 19 11.437 2.037 0.410 0.445 0.889 0.500 CB 1.117 15 residues pruned to eliminate duplicates Z: 8 14.627 2.057 0.830 0.863 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 9.155 1.865 0.800 0.598 0.857 0.429 CB 1.095 Z: 8 7.178 1.858 0.759 0.858 1.000 0.857 CB 0.611 Z: 7 6.546 1.539 0.889 0.838 0.833 0.667 CB 0.825 Z: 11 7.362 1.949 0.480 0.823 0.700 0.600 CB 0.871 Z: 20 14.727 2.039 0.423 0.449 0.895 0.526 CB 1.372 20 residues pruned to eliminate duplicates Z: 9 4.130 1.980 0.090 0.340 0.750 0.625 CB 1.073 Z: 9 5.889 1.786 0.445 0.354 0.875 0.375 CB 1.079 Z: 9 2.397 1.774 0.351 0.248 0.625 0.375 CB 0.756 Z: 27 14.497 1.990 0.499 0.412 0.885 0.423 CB 1.181 19 residues pruned to eliminate duplicates Z: 23 13.175 2.019 0.497 0.481 0.818 0.591 CB 1.158 23 residues pruned to eliminate duplicates 7 1.555 1.750 0.052 0.258 0.667 0.333 CB 0.683 ? Z: 9 6.086 1.845 0.375 0.331 0.875 0.375 N 1.167 9 residues pruned to eliminate duplicates Z: 9 4.115 1.761 0.119 0.427 0.750 0.375 CB 1.061 9 residues pruned to eliminate duplicates Z: 8 6.536 1.793 0.696 0.835 1.000 1.000 CB 0.609 8 residues pruned to eliminate duplicates Z: 10 9.679 1.824 0.779 0.880 1.000 0.889 CB 0.720 8 residues pruned to eliminate duplicates Z: 16 9.234 1.968 0.390 0.404 0.800 0.400 CB 1.205 Z: 6 3.490 1.356 0.266 0.664 0.800 0.600 O 0.977 Z: 6 5.909 1.746 0.612 0.524 0.800 0.600 O 1.146 6 residues pruned to eliminate duplicates Z: 11 9.518 1.775 0.110 0.873 1.000 0.900 CB 1.113 Z: 26 12.713 2.016 0.166 0.488 0.880 0.600 CB 1.244 20 residues pruned to eliminate duplicates Z: 13 7.736 1.723 0.181 0.880 1.000 0.833 CB 0.795 Z: 21 11.488 1.966 0.422 0.443 0.850 0.400 CB 1.146 21 residues pruned to eliminate duplicates Z: 11 9.067 1.775 0.423 0.854 1.000 0.900 CB 0.839 12 residues pruned to eliminate duplicates Z: 21 17.964 1.961 0.196 0.849 1.000 0.650 CB 1.269 21 residues pruned to eliminate duplicates Z: 9 8.664 1.926 0.118 0.708 1.000 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 6 3.158 1.485 0.331 0.670 0.800 0.800 CB 0.763 6 residues pruned to eliminate duplicates Z: 9 10.046 1.821 0.286 0.611 1.000 0.750 CB 1.365 7 residues pruned to eliminate duplicates Z: 17 15.060 1.926 0.472 0.907 0.938 0.812 CB 1.006 17 residues pruned to eliminate duplicates Z: 9 7.225 1.793 0.174 0.505 0.875 0.500 O 1.380 9 residues pruned to eliminate duplicates 6 1.862 1.590 -0.056 0.389 0.800 0.800 CB 0.781 ? Z: 12 15.171 1.748 0.779 0.754 1.000 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 6 6.092 1.605 0.652 0.472 1.000 0.800 O 1.057 6 residues pruned to eliminate duplicates Z: 7 4.345 1.703 0.130 0.828 0.833 0.667 CB 0.833 7 residues pruned to eliminate duplicates Z: 11 12.880 1.820 0.603 0.705 0.800 0.600 CB 1.448 Z: 12 15.764 1.859 0.738 0.789 1.000 0.727 CB 1.141 12 residues pruned to eliminate duplicates Z: 12 8.810 1.932 1.023 0.862 0.909 0.818 CB 0.549 13 residues pruned to eliminate duplicates Z: 7 2.241 1.447 0.444 0.307 0.667 0.167 CB 0.814 Z: 7 3.834 1.728 1.031 0.524 0.500 0.333 CB 0.871 Z: 13 16.805 1.887 0.524 0.827 1.000 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 17 10.465 1.871 0.198 0.613 0.875 0.625 CB 1.198 17 residues pruned to eliminate duplicates Z: 13 4.896 1.561 0.343 0.735 0.833 0.333 CB 0.655 Z: 6 3.059 1.767 -0.047 0.446 0.800 0.600 CB 1.073 Z: 7 5.219 1.777 0.374 0.437 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 8 6.530 1.831 0.044 0.565 1.000 0.571 CA 1.212 8 residues pruned to eliminate duplicates Z: 6 3.816 1.461 0.629 0.733 1.000 0.400 CB 0.582 Z: 14 8.552 1.654 0.331 0.699 0.923 0.308 CB 0.973 22 residues pruned to eliminate duplicates Z: 6 7.907 1.725 0.304 0.605 1.000 1.000 CB 1.423 Z: 21 19.222 1.965 0.582 0.559 0.850 0.650 CB 1.536 21 residues pruned to eliminate duplicates Z: 9 5.880 1.915 0.223 0.321 0.875 0.375 CB 1.236 18 residues pruned to eliminate duplicates Z: 12 10.731 1.661 0.946 0.589 0.909 0.545 CB 1.011 13 residues pruned to eliminate duplicates Z: 6 2.843 1.784 0.123 0.655 0.800 0.400 CB 0.687 6 residues pruned to eliminate duplicates Z: 7 3.582 1.723 0.466 0.286 0.500 0.333 CB 1.473 Z: 7 6.565 1.755 0.890 0.531 0.833 0.500 CB 0.941 7 residues pruned to eliminate duplicates Z: 17 5.912 1.885 0.013 0.345 0.812 0.562 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 4.178 1.436 0.655 0.842 0.800 0.600 CB 0.732 Z: 12 9.323 1.834 0.365 0.852 0.818 0.455 CB 1.015 12 residues pruned to eliminate duplicates Z: 6 4.690 1.752 0.385 0.594 0.800 0.800 CB 0.987 Z: 11 5.625 1.667 0.170 0.590 0.900 0.500 CB 0.929 6 1.539 1.344 0.577 0.298 0.600 0.400 CB 0.678 ? Z: 6 4.143 1.658 0.480 0.760 0.800 0.600 CB 0.750 Z: 11 13.284 1.705 0.641 0.727 1.000 0.700 O 1.223 11 residues pruned to eliminate duplicates Z: 13 11.486 1.762 0.706 0.712 1.000 0.417 CB 0.910 13 residues pruned to eliminate duplicates Z: 12 10.366 2.122 0.581 0.455 0.727 0.455 N 1.341 Z: 18 8.625 2.089 0.314 0.250 0.765 0.471 CB 1.329 17 residues pruned to eliminate duplicates Z: 7 6.388 1.868 0.346 0.347 0.833 0.500 O 1.470 7 residues pruned to eliminate duplicates Z: 9 11.282 1.745 0.356 0.682 1.000 0.750 CB 1.426 9 residues pruned to eliminate duplicates Z: 6 4.500 1.784 0.348 0.496 0.800 0.400 CB 1.051 Z: 9 13.397 1.913 0.493 0.704 0.875 0.375 N 1.574 9 residues pruned to eliminate duplicates Z: 9 4.489 1.456 0.019 0.721 1.000 0.625 CB 0.876 Z: 8 9.464 1.902 0.311 0.686 1.000 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 18 8.563 2.019 0.455 0.272 0.706 0.353 CB 1.298 18 residues pruned to eliminate duplicates Z: 6 2.959 1.349 0.816 0.394 0.600 0.400 O 1.007 Z: 10 10.043 1.758 0.642 0.891 1.000 0.778 CB 0.834 13 residues pruned to eliminate duplicates Z: 16 5.904 1.850 0.406 0.290 0.733 0.267 CB 1.012 16 residues pruned to eliminate duplicates Z: 27 12.161 2.037 0.289 0.431 0.769 0.500 CB 1.269 27 residues pruned to eliminate duplicates Z: 16 6.784 1.772 0.410 0.307 0.667 0.533 N 1.303 14 residues pruned to eliminate duplicates Z: 19 10.153 1.617 0.296 0.579 1.000 0.389 CB 1.058 Z: 10 7.151 1.836 0.133 0.562 0.778 0.333 CB 1.387 10 residues pruned to eliminate duplicates Z: 7 7.928 1.747 0.221 0.596 1.000 0.500 N 1.384 7 residues pruned to eliminate duplicates Z: 18 12.982 2.031 0.276 0.493 0.882 0.353 CB 1.387 18 residues pruned to eliminate duplicates Z: 8 6.614 1.913 0.381 0.643 0.714 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 4.087 1.802 0.081 0.766 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 8.022 1.813 0.392 0.726 0.857 0.714 CB 1.144 Z: 7 6.321 1.716 0.338 0.764 1.000 0.667 CB 0.889 Z: 31 11.342 1.959 0.336 0.350 0.800 0.400 CB 1.163 31 residues pruned to eliminate duplicates Z: 19 14.473 2.053 0.424 0.433 0.889 0.444 CB 1.407 19 residues pruned to eliminate duplicates Z: 11 5.948 1.690 0.066 0.454 1.000 0.600 CB 1.094 Z: 8 5.357 1.463 0.532 0.538 0.857 0.714 O 1.015 Z: 7 3.117 1.250 1.497 0.524 0.833 0.500 N 0.477 Z: 9 4.908 1.595 0.222 0.418 0.750 0.500 N 1.293 9 residues pruned to eliminate duplicates Z: 27 9.838 1.778 0.421 0.366 0.731 0.346 N 1.207 36 residues pruned to eliminate duplicates Z: 10 10.214 1.924 0.633 0.541 1.000 0.333 CB 1.041 Z: 7 3.509 1.717 0.339 0.428 0.833 0.500 CB 0.806 Z: 11 8.776 1.550 0.849 0.733 0.900 0.800 CB 0.873 7 residues pruned to eliminate duplicates 6 1.695 1.106 0.690 0.281 0.800 0.400 N 0.649 ? Z: 22 18.514 1.849 0.507 0.845 0.952 0.619 CB 1.132 22 residues pruned to eliminate duplicates Z: 7 3.780 1.610 0.286 0.245 0.833 0.667 N 1.201 Z: 7 3.842 1.717 0.117 0.606 0.833 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 10 6.077 1.782 0.115 0.547 0.889 0.778 CB 1.096 Z: 6 3.153 1.975 -0.067 0.300 0.800 0.200 N 1.197 Z: 6 2.401 1.576 0.503 0.265 0.600 0.400 CB 0.988 6 1.139 1.208 0.127 0.306 0.800 0.400 N 0.580 ? Z: 17 7.011 1.981 0.126 0.490 0.812 0.438 CB 0.977 17 residues pruned to eliminate duplicates Z: 6 5.771 2.187 -0.008 0.635 1.000 1.000 CB 1.048 Z: 8 5.115 1.588 0.275 0.758 0.857 0.429 CB 0.885 8 residues pruned to eliminate duplicates Z: 7 4.883 1.686 0.167 0.854 0.833 0.833 CB 0.898 7 residues pruned to eliminate duplicates Z: 11 5.607 1.651 0.373 0.404 0.800 0.400 CB 1.082 9 residues pruned to eliminate duplicates Z: 10 3.865 1.665 0.393 0.231 0.778 0.222 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 3.636 1.930 0.146 0.301 0.833 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 6 9.497 2.248 0.174 0.588 1.000 0.800 CB 1.479 7 residues pruned to eliminate duplicates Z: 8 7.037 1.772 0.206 0.681 1.000 0.857 CB 1.054 Z: 8 12.867 1.978 0.533 0.800 1.000 0.714 CB 1.234 14 residues pruned to eliminate duplicates Z: 7 7.059 1.828 0.535 0.790 0.667 0.667 N 1.194 7 residues pruned to eliminate duplicates Z: 6 6.606 1.701 0.785 0.458 1.000 0.800 N 1.016 Z: 7 2.791 1.644 0.298 0.384 1.000 0.500 CB 0.604 Z: 11 6.397 1.718 0.105 0.419 0.900 0.500 CB 1.287 6 residues pruned to eliminate duplicates Z: 6 5.242 1.762 0.207 0.769 0.800 0.600 CB 1.085 Z: 8 5.210 1.791 0.385 0.389 0.857 0.571 CB 1.042 13 residues pruned to eliminate duplicates Z: 10 11.189 1.755 0.498 0.780 0.778 0.778 N 1.425 10 residues pruned to eliminate duplicates Z: 19 14.701 2.047 0.487 0.445 0.778 0.500 CB 1.550 19 residues pruned to eliminate duplicates 8 1.835 1.528 0.375 0.215 0.571 0.286 N 0.808 ? Z: 9 3.695 1.637 0.057 0.274 0.875 0.375 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 9.398 2.217 0.373 0.563 0.833 0.667 CB 1.424 7 residues pruned to eliminate duplicates 6 1.294 1.729 0.274 0.230 0.600 0.200 CB 0.600 ? Z: 6 4.040 1.599 0.241 0.403 0.800 0.600 O 1.259 Z: 6 4.149 1.349 0.206 0.661 1.000 0.800 O 0.983 Z: 7 6.017 1.708 0.040 0.700 1.000 1.000 CB 1.153 Z: 9 4.116 1.570 0.396 0.519 0.875 0.625 O 0.745 Z: 9 3.466 1.455 0.214 0.297 0.750 0.375 CA 1.161 6 1.073 1.530 -0.025 0.408 0.800 0.400 CB 0.443 ? Z: 9 4.052 1.552 0.586 0.385 0.750 0.500 CB 0.877 Z: 7 2.887 1.813 0.763 0.266 0.667 0.500 CB 0.722 7 residues pruned to eliminate duplicates Z: 6 2.563 1.457 0.205 0.285 0.800 0.600 CA 1.039 Z: 12 9.915 1.846 0.695 0.321 0.818 0.545 N 1.422 12 residues pruned to eliminate duplicates Z: 11 3.411 1.591 0.357 0.725 0.900 0.500 CB 0.453 6 residues pruned to eliminate duplicates Z: 9 2.877 1.871 0.110 0.278 0.750 0.250 CB 0.839 8 residues pruned to eliminate duplicates Z: 14 15.981 2.020 0.661 0.830 0.846 0.692 CB 1.174 14 residues pruned to eliminate duplicates Z: 6 5.381 1.441 0.639 0.277 1.000 0.400 N 1.311 Z: 11 7.629 1.749 0.652 0.414 0.800 0.300 N 1.141 Z: 7 3.429 1.567 0.250 0.540 0.833 0.333 CB 0.825 6 1.110 1.223 0.310 0.100 0.600 0.200 O 0.861 ? Z: 9 2.147 1.296 0.270 0.128 0.875 0.250 CB 0.840 Z: 7 3.860 1.799 0.770 0.289 0.833 0.500 CB 0.753 Z: 10 13.162 1.808 0.692 0.817 0.889 0.889 CB 1.225 10 residues pruned to eliminate duplicates Z: 14 5.417 1.592 0.540 0.264 0.692 0.538 CB 1.159 10 residues pruned to eliminate duplicates Z: 8 9.961 1.818 0.851 0.689 1.000 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 22 10.159 1.903 0.328 0.318 0.857 0.571 N 1.251 27 residues pruned to eliminate duplicates Z: 10 5.758 1.896 0.489 0.646 0.778 0.667 CB 0.763 Z: 6 5.857 1.837 0.342 0.302 0.800 0.600 C 1.658 6 residues pruned to eliminate duplicates Z: 8 7.657 1.798 0.153 0.737 1.000 0.714 N 1.129 8 residues pruned to eliminate duplicates Z: 6 2.406 1.435 0.385 0.492 0.800 0.400 CB 0.682 Z: 14 7.236 1.510 0.406 0.780 0.692 0.538 CB 1.067 9 residues pruned to eliminate duplicates Z: 7 2.202 1.540 0.147 0.349 0.833 0.500 CB 0.719 Z: 6 5.171 1.856 0.767 0.222 0.800 0.400 CB 1.221 4 residues pruned to eliminate duplicates Z: 10 14.046 1.755 1.318 0.778 0.889 0.778 CB 1.013 Z: 8 6.221 1.665 0.724 0.722 1.000 0.714 CB 0.670 6 residues pruned to eliminate duplicates 8 1.161 1.346 0.121 0.306 0.571 0.429 CB 0.631 ? Z: 14 10.467 1.732 0.570 0.725 0.923 0.769 CB 0.944 13 residues pruned to eliminate duplicates Z: 8 2.479 1.469 0.451 0.333 0.571 0.429 CB 0.924 Z: 20 14.319 1.903 0.459 0.480 0.895 0.632 CB 1.350 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 19.211 2.196 0.227 0.791 1.000 0.583 CB 1.595 13 residues pruned to eliminate duplicates Z: 10 13.459 2.170 0.289 0.734 0.889 0.556 CB 1.463 10 residues pruned to eliminate duplicates Z: 15 23.269 2.146 0.437 0.843 0.929 0.571 CB 1.617 15 residues pruned to eliminate duplicates Z: 15 19.427 2.090 0.340 0.816 1.000 0.429 CB 1.409 15 residues pruned to eliminate duplicates Z: 11 20.059 2.204 0.483 0.694 1.000 0.800 CB 1.626 11 residues pruned to eliminate duplicates Z: 11 21.501 2.202 0.572 0.730 1.000 0.800 CB 1.597 11 residues pruned to eliminate duplicates Z: 12 17.890 2.160 0.539 0.602 0.909 0.636 N 1.620 12 residues pruned to eliminate duplicates Z: 12 17.140 2.122 0.490 0.693 1.000 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 12 19.481 2.135 0.414 0.682 1.000 0.636 N 1.646 12 residues pruned to eliminate duplicates Z: 13 19.477 2.046 0.668 0.644 1.000 0.500 CB 1.439 13 residues pruned to eliminate duplicates Z: 12 15.213 2.083 0.505 0.683 0.909 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 12 22.085 2.208 0.689 0.688 0.909 0.545 CB 1.652 12 residues pruned to eliminate duplicates Z: 6 7.911 1.567 0.723 0.729 1.000 0.400 CB 1.066 Z: 6 3.293 1.418 0.307 0.582 1.000 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 9 4.073 1.525 0.691 0.425 0.625 0.250 CB 0.965 14 residues pruned to eliminate duplicates Z: 6 3.259 1.592 0.506 0.266 0.800 0.400 N 0.992 6 residues pruned to eliminate duplicates Z: 8 9.594 1.957 0.481 0.604 1.000 0.571 CB 1.133 21 residues pruned to eliminate duplicates Z: 7 6.625 1.917 0.197 0.564 1.000 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 10 8.533 1.859 0.315 0.402 0.889 0.222 CB 1.452 9 residues pruned to eliminate duplicates Z: 6 2.202 1.595 -0.325 0.451 0.800 0.000 CB 1.202 6 residues pruned to eliminate duplicates Z: 11 5.529 1.807 0.450 0.226 0.700 0.500 CB 1.314 13 residues pruned to eliminate duplicates 7 1.904 1.370 0.502 0.190 0.667 0.000 CB 0.821 ? Z: 8 8.231 1.710 0.433 0.754 0.857 0.857 CB 1.181 6 residues pruned to eliminate duplicates Z: 7 8.246 1.899 0.233 0.760 0.833 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 10 9.467 1.833 0.341 0.598 1.000 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 9 7.771 1.751 0.226 0.759 0.875 0.750 CB 1.162 10 residues pruned to eliminate duplicates Z: 6 8.850 1.914 0.305 0.767 1.000 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 10 6.993 1.893 0.354 0.430 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 13 8.335 1.819 0.266 0.400 0.917 0.500 N 1.267 13 residues pruned to eliminate duplicates Z: 12 9.032 1.859 0.228 0.360 1.000 0.455 N 1.388 12 residues pruned to eliminate duplicates Z: 14 7.772 1.866 0.145 0.363 0.923 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 16 7.568 1.746 0.257 0.287 0.933 0.467 CB 1.211 16 residues pruned to eliminate duplicates Z: 13 7.318 1.806 0.164 0.357 0.917 0.667 N 1.279 13 residues pruned to eliminate duplicates Z: 11 11.356 2.071 0.127 0.626 1.000 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 18 17.521 2.065 0.239 0.829 0.941 0.647 CB 1.329 18 residues pruned to eliminate duplicates Z: 15 11.534 2.123 0.285 0.492 0.857 0.429 CB 1.328 15 residues pruned to eliminate duplicates Z: 13 10.588 2.081 0.038 0.633 0.917 0.417 CB 1.362 13 residues pruned to eliminate duplicates Z: 13 12.534 2.060 0.490 0.519 0.833 0.500 CB 1.387 12 residues pruned to eliminate duplicates Z: 19 15.249 1.924 0.326 0.817 0.944 0.667 CB 1.132 19 residues pruned to eliminate duplicates Z: 13 16.074 2.155 0.547 0.688 0.917 0.500 CB 1.278 13 residues pruned to eliminate duplicates Z: 14 14.427 2.145 0.617 0.603 0.846 0.538 CB 1.236 14 residues pruned to eliminate duplicates Z: 16 18.950 2.035 0.646 0.862 0.933 0.733 CB 1.149 16 residues pruned to eliminate duplicates Z: 16 17.988 2.106 0.569 0.703 0.933 0.533 CB 1.252 16 residues pruned to eliminate duplicates Z: 18 16.576 2.080 0.578 0.643 0.941 0.529 CB 1.138 18 residues pruned to eliminate duplicates Z: 15 16.896 2.077 0.730 0.739 0.857 0.714 CB 1.183 15 residues pruned to eliminate duplicates Z: 12 8.333 1.818 0.527 0.473 0.727 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 14 17.981 2.094 0.805 0.802 0.846 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 11 16.907 2.072 0.925 0.770 0.800 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 15 20.013 1.997 0.578 0.874 1.000 0.714 CB 1.236 15 residues pruned to eliminate duplicates Z: 6 8.062 1.952 0.480 0.822 1.000 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 6 7.478 1.969 0.729 0.820 0.800 0.800 CB 0.930 6 residues pruned to eliminate duplicates Z: 10 3.673 1.555 0.657 0.110 0.889 0.222 CB 0.877 Z: 6 3.521 1.692 0.585 0.316 0.800 0.400 CB 0.900 11 residues pruned to eliminate duplicates Z: 7 10.357 1.738 0.789 0.792 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 10 6.263 1.801 0.387 0.512 0.778 0.444 N 1.062 10 residues pruned to eliminate duplicates Z: 8 7.248 1.938 0.592 0.471 0.714 0.286 N 1.280 8 residues pruned to eliminate duplicates Z: 8 8.120 1.947 0.286 0.708 0.857 0.429 N 1.184 8 residues pruned to eliminate duplicates Z: 8 7.922 1.944 0.217 0.697 0.857 0.714 N 1.233 8 residues pruned to eliminate duplicates Z: 10 9.828 1.953 0.377 0.484 0.889 0.222 CB 1.393 10 residues pruned to eliminate duplicates Z: 10 12.776 1.955 0.355 0.652 1.000 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 14 7.210 1.951 0.337 0.458 0.692 0.308 CB 1.155 14 residues pruned to eliminate duplicates Z: 13 6.616 1.957 0.270 0.422 0.750 0.250 CB 1.112 13 residues pruned to eliminate duplicates Z: 14 10.940 1.904 0.503 0.443 1.000 0.308 CB 1.124 14 residues pruned to eliminate duplicates Z: 17 6.572 1.823 0.546 0.414 0.625 0.125 CB 1.020 10 residues pruned to eliminate duplicates Z: 11 4.748 1.499 0.351 0.438 0.800 0.300 CB 0.988 7 residues pruned to eliminate duplicates Z: 15 11.471 1.797 0.355 0.767 0.929 0.571 CB 1.070 16 residues pruned to eliminate duplicates Z: 12 8.791 1.860 0.349 0.781 0.909 0.636 CB 0.907 12 residues pruned to eliminate duplicates Z: 11 12.976 1.940 0.344 0.817 1.000 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 12 12.913 1.882 0.297 0.757 0.909 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 11 4.959 1.892 0.112 0.422 0.600 0.400 CB 1.348 11 residues pruned to eliminate duplicates Z: 9 7.642 1.768 0.370 0.451 0.875 0.375 N 1.341 9 residues pruned to eliminate duplicates Z: 8 8.546 1.866 0.516 0.552 0.857 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 19 12.278 1.706 0.394 0.660 0.889 0.500 CB 1.180 15 residues pruned to eliminate duplicates Z: 13 14.425 1.857 0.494 0.854 1.000 0.750 CB 1.108 18 residues pruned to eliminate duplicates Z: 15 10.899 1.761 0.381 0.760 0.857 0.571 CB 1.108 15 residues pruned to eliminate duplicates Z: 18 13.082 1.760 0.221 0.673 1.000 0.294 CB 1.258 12 residues pruned to eliminate duplicates Z: 18 12.826 1.766 0.249 0.837 1.000 0.765 CB 1.055 18 residues pruned to eliminate duplicates Z: 9 4.933 1.702 0.114 0.469 0.875 0.250 CB 1.084 9 residues pruned to eliminate duplicates Z: 17 8.014 1.651 0.224 0.456 0.938 0.375 CB 1.106 17 residues pruned to eliminate duplicates Z: 15 7.230 1.724 0.309 0.595 0.857 0.286 CB 0.913 15 residues pruned to eliminate duplicates Z: 11 5.800 1.819 0.225 0.403 0.800 0.200 N 1.139 11 residues pruned to eliminate duplicates Z: 11 5.734 1.762 0.151 0.625 0.800 0.200 N 0.994 11 residues pruned to eliminate duplicates Z: 11 7.383 1.735 0.264 0.515 0.900 0.300 N 1.165 11 residues pruned to eliminate duplicates Z: 14 10.892 1.788 0.361 0.852 1.000 0.846 CB 0.918 14 residues pruned to eliminate duplicates Z: 15 9.921 1.706 0.283 0.888 1.000 0.929 CB 0.873 15 residues pruned to eliminate duplicates Z: 14 7.617 1.762 0.200 0.656 0.769 0.538 CB 1.124 14 residues pruned to eliminate duplicates Z: 13 8.552 1.721 0.228 0.560 0.917 0.500 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 8.393 1.866 0.564 0.776 0.900 0.700 CB 0.792 11 residues pruned to eliminate duplicates Z: 17 7.709 1.656 0.480 0.469 0.875 0.375 CB 0.928 17 residues pruned to eliminate duplicates Z: 14 8.427 1.805 0.337 0.676 0.923 0.615 CB 0.892 14 residues pruned to eliminate duplicates Z: 15 9.700 1.781 0.463 0.620 0.857 0.714 CB 1.036 14 residues pruned to eliminate duplicates Z: 16 10.145 1.756 0.310 0.868 1.000 0.867 CB 0.832 10 residues pruned to eliminate duplicates Z: 15 11.903 1.708 0.424 0.792 0.929 0.786 CB 1.090 16 residues pruned to eliminate duplicates Z: 18 16.879 1.738 0.580 0.880 1.000 0.882 CB 1.080 17 residues pruned to eliminate duplicates Z: 18 15.889 1.742 0.588 0.820 1.000 0.529 CB 1.055 18 residues pruned to eliminate duplicates Z: 16 15.413 1.735 0.650 0.849 1.000 0.667 CB 1.030 17 residues pruned to eliminate duplicates Z: 16 10.838 1.757 0.368 0.811 0.867 0.533 CB 1.025 16 residues pruned to eliminate duplicates Z: 18 8.606 1.658 0.582 0.467 0.941 0.588 CB 0.874 18 residues pruned to eliminate duplicates Z: 6 8.272 1.728 0.383 0.707 1.000 0.200 CB 1.283 11 residues pruned to eliminate duplicates Z: 7 6.098 1.575 0.452 0.712 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 5.235 1.825 0.095 0.545 0.800 0.600 CB 1.402 6 residues pruned to eliminate duplicates Z: 6 4.585 1.623 0.099 0.601 0.800 0.600 CB 1.305 6 residues pruned to eliminate duplicates Z: 9 7.780 1.527 0.638 0.650 0.875 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 8 8.541 1.595 0.710 0.689 0.857 0.571 CB 1.161 9 residues pruned to eliminate duplicates Z: 9 8.220 1.588 0.354 0.800 1.000 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 7.153 1.894 0.237 0.555 0.857 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 9.107 1.966 0.441 0.716 0.857 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 10.375 1.927 0.660 0.736 0.857 0.714 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 6.034 1.930 0.100 0.639 1.000 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 9 5.897 1.770 0.227 0.615 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 7 8.431 1.952 0.219 0.659 1.000 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 7.758 1.785 0.271 0.786 1.000 0.600 N 1.190 Z: 7 7.019 1.750 0.577 0.833 0.667 0.667 CB 1.169 5 residues pruned to eliminate duplicates Z: 8 5.652 1.568 0.371 0.646 0.714 0.571 N 1.214 8 residues pruned to eliminate duplicates Z: 12 5.686 1.485 0.472 0.457 0.818 0.273 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 8.894 1.616 0.446 0.778 0.875 0.500 CB 1.203 10 residues pruned to eliminate duplicates Z: 8 6.738 1.552 0.685 0.734 0.857 0.429 N 0.921 8 residues pruned to eliminate duplicates Z: 12 7.225 1.470 0.586 0.536 0.909 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 12 6.889 1.513 0.730 0.573 0.818 0.455 CB 0.904 11 residues pruned to eliminate duplicates Z: 9 6.064 1.376 0.525 0.667 0.875 0.625 N 1.001 9 residues pruned to eliminate duplicates Z: 12 6.161 1.862 0.214 0.514 0.636 0.455 N 1.274 12 residues pruned to eliminate duplicates Z: 10 10.597 2.025 0.193 0.796 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 11.699 2.007 0.418 0.680 0.889 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 10 8.361 1.994 -0.005 0.730 0.889 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 12 12.267 1.928 0.328 0.735 1.000 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 14 8.790 1.896 0.210 0.685 0.846 0.538 CB 1.059 14 residues pruned to eliminate duplicates Z: 8 5.995 1.855 0.301 0.594 0.857 0.429 CB 1.002 8 residues pruned to eliminate duplicates Z: 10 4.626 1.933 0.016 0.540 0.556 0.333 N 1.359 10 residues pruned to eliminate duplicates Z: 25 14.427 1.982 0.351 0.553 0.792 0.583 CB 1.319 25 residues pruned to eliminate duplicates Z: 26 17.519 1.991 0.614 0.540 0.800 0.520 CB 1.310 26 residues pruned to eliminate duplicates Z: 20 18.325 2.076 0.474 0.497 0.895 0.632 CB 1.541 20 residues pruned to eliminate duplicates Z: 20 16.666 2.085 0.384 0.497 0.895 0.684 CB 1.485 20 residues pruned to eliminate duplicates Z: 15 6.958 2.042 0.057 0.438 0.643 0.500 CB 1.428 15 residues pruned to eliminate duplicates Z: 17 25.398 2.187 0.424 0.690 1.000 0.625 CB 1.714 18 residues pruned to eliminate duplicates Z: 7 10.662 1.974 1.102 0.436 0.833 0.667 CA 1.346 7 residues pruned to eliminate duplicates Z: 19 18.784 2.092 0.452 0.543 0.944 0.667 CB 1.480 19 residues pruned to eliminate duplicates Z: 20 15.761 2.080 0.374 0.540 0.842 0.684 CB 1.445 20 residues pruned to eliminate duplicates Z: 19 18.855 2.080 0.472 0.535 0.889 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 20 19.973 2.055 0.562 0.584 0.895 0.579 CB 1.472 17 residues pruned to eliminate duplicates Z: 6 6.092 1.699 0.328 0.366 1.000 0.200 N 1.394 6 residues pruned to eliminate duplicates Z: 23 16.282 2.081 0.410 0.533 0.818 0.545 CB 1.400 23 residues pruned to eliminate duplicates Z: 17 16.201 2.189 0.369 0.596 0.875 0.438 CB 1.409 17 residues pruned to eliminate duplicates Z: 8 7.334 1.830 0.446 0.412 1.000 0.286 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 5.268 1.678 0.192 0.284 1.000 0.600 C 1.503 6 residues pruned to eliminate duplicates Z: 6 4.686 1.647 0.572 0.291 1.000 0.400 CA 1.023 6 residues pruned to eliminate duplicates Z: 6 4.552 2.116 -0.027 0.497 0.800 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 21 11.881 1.985 0.277 0.521 0.850 0.650 CB 1.208 21 residues pruned to eliminate duplicates Z: 25 12.715 2.050 0.408 0.378 0.833 0.542 CB 1.230 25 residues pruned to eliminate duplicates Z: 17 12.735 2.097 0.371 0.512 0.875 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 19 12.897 2.074 0.395 0.549 0.889 0.611 CB 1.127 19 residues pruned to eliminate duplicates Z: 32 14.367 1.986 0.315 0.417 0.935 0.516 CB 1.152 32 residues pruned to eliminate duplicates Z: 19 12.013 2.091 0.291 0.586 0.833 0.556 CB 1.159 19 residues pruned to eliminate duplicates Z: 22 10.010 1.958 0.249 0.470 0.810 0.381 CB 1.138 22 residues pruned to eliminate duplicates Z: 19 11.136 2.013 0.437 0.547 0.778 0.500 CB 1.114 19 residues pruned to eliminate duplicates Z: 21 13.072 2.048 0.314 0.511 0.850 0.600 CB 1.264 21 residues pruned to eliminate duplicates Z: 19 14.571 2.063 0.513 0.473 0.889 0.389 CB 1.272 19 residues pruned to eliminate duplicates Z: 26 12.439 2.016 0.604 0.357 0.760 0.440 CB 1.182 26 residues pruned to eliminate duplicates Z: 21 13.354 1.982 0.520 0.433 0.900 0.350 CB 1.180 21 residues pruned to eliminate duplicates Z: 20 11.345 2.011 0.511 0.471 0.789 0.579 CB 1.117 20 residues pruned to eliminate duplicates Z: 32 13.655 2.001 0.426 0.355 0.806 0.484 CB 1.246 32 residues pruned to eliminate duplicates Z: 26 15.160 2.073 0.455 0.452 0.840 0.600 CB 1.258 26 residues pruned to eliminate duplicates Z: 36 17.014 2.082 0.443 0.435 0.829 0.457 CB 1.235 44 residues pruned to eliminate duplicates Z: 6 8.591 2.009 0.398 0.542 1.000 0.400 CB 1.312 Z: 6 4.932 2.163 0.298 0.269 0.800 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 15 11.452 2.036 0.552 0.380 0.786 0.357 CB 1.401 15 residues pruned to eliminate duplicates Z: 11 8.058 2.107 0.431 0.360 0.800 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 11 14.008 2.020 0.758 0.760 1.000 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 21 8.278 1.822 0.325 0.308 0.900 0.700 CB 1.055 21 residues pruned to eliminate duplicates Z: 17 8.809 2.090 0.365 0.256 0.750 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 11 6.721 1.972 0.531 0.266 0.800 0.600 CB 1.148 11 residues pruned to eliminate duplicates Z: 21 9.498 2.091 0.187 0.246 0.850 0.350 CB 1.351 21 residues pruned to eliminate duplicates Z: 23 10.462 2.082 0.152 0.300 0.818 0.455 CB 1.422 23 residues pruned to eliminate duplicates Z: 17 9.470 1.883 0.458 0.323 0.938 0.562 CB 1.118 17 residues pruned to eliminate duplicates Z: 21 6.406 2.040 0.082 0.171 0.750 0.400 CB 1.290 21 residues pruned to eliminate duplicates Z: 21 8.412 1.833 0.071 0.280 0.900 0.250 N 1.365 21 residues pruned to eliminate duplicates Z: 19 6.482 1.914 0.064 0.263 0.833 0.444 CB 1.180 19 residues pruned to eliminate duplicates Z: 14 15.997 2.134 0.750 0.663 0.846 0.615 CB 1.208 14 residues pruned to eliminate duplicates Z: 15 12.933 2.049 0.909 0.589 0.786 0.357 CB 1.032 15 residues pruned to eliminate duplicates Z: 7 13.999 2.154 0.879 0.578 0.833 0.500 CB 1.573 Z: 7 14.617 2.186 0.917 0.618 0.833 0.500 CB 1.528 14 residues pruned to eliminate duplicates Z: 6 16.472 2.334 0.772 0.764 1.000 0.800 CB 1.410 Z: 11 14.759 2.075 0.850 0.797 0.900 0.600 CB 1.041 17 residues pruned to eliminate duplicates Z: 7 6.182 1.689 0.355 0.598 1.000 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 9 5.628 1.593 0.347 0.504 0.875 0.375 N 1.055 8 residues pruned to eliminate duplicates Z: 8 6.589 1.540 0.509 0.607 0.857 0.286 N 1.129 9 residues pruned to eliminate duplicates Z: 10 6.986 1.598 0.107 0.707 0.889 0.333 CB 1.227 10 residues pruned to eliminate duplicates Z: 13 7.485 1.650 0.311 0.595 0.917 0.667 CB 0.995 12 residues pruned to eliminate duplicates Z: 7 5.654 1.676 0.512 0.579 0.667 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 13 6.813 1.698 0.323 0.485 0.833 0.500 CB 1.067 13 residues pruned to eliminate duplicates Z: 12 8.499 1.679 0.310 0.616 0.909 0.545 CB 1.148 12 residues pruned to eliminate duplicates Z: 13 8.079 1.526 0.490 0.520 0.917 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 13 10.028 1.669 0.248 0.687 1.000 0.500 CB 1.171 13 residues pruned to eliminate duplicates Z: 9 5.338 1.500 0.125 0.660 0.875 0.375 CB 1.102 9 residues pruned to eliminate duplicates Z: 14 10.419 1.584 0.228 0.720 1.000 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 14 6.936 1.664 0.172 0.640 0.846 0.538 CB 1.023 14 residues pruned to eliminate duplicates Z: 14 6.602 1.761 0.145 0.275 0.923 0.308 CB 1.270 12 residues pruned to eliminate duplicates Z: 7 2.948 1.492 0.486 0.196 0.667 0.500 N 1.170 7 residues pruned to eliminate duplicates Z: 15 5.892 1.695 0.330 0.211 0.857 0.500 CB 1.147 12 residues pruned to eliminate duplicates Z: 6 3.926 1.500 0.652 0.300 0.800 0.800 CA 1.107 8 residues pruned to eliminate duplicates Z: 7 4.159 1.885 0.253 0.192 0.833 0.167 CB 1.247 Z: 6 5.045 1.682 0.516 0.522 0.800 0.600 CB 1.083 Z: 7 5.883 1.598 -0.002 0.587 1.000 0.500 O 1.386 13 residues pruned to eliminate duplicates Z: 19 8.388 1.995 0.236 0.254 0.833 0.444 CB 1.276 26 residues pruned to eliminate duplicates Z: 11 11.972 2.175 0.162 0.360 1.000 0.500 N 1.744 15 residues pruned to eliminate duplicates Z: 10 6.035 1.376 0.549 0.446 0.889 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 8 5.552 2.090 0.198 0.237 0.714 0.143 CB 1.591 6 residues pruned to eliminate duplicates Z: 6 3.258 1.792 0.484 0.337 0.800 0.200 O 0.818 Z: 21 11.365 2.058 0.277 0.372 0.850 0.500 CB 1.306 16 residues pruned to eliminate duplicates Z: 6 2.443 1.584 0.232 0.243 0.600 0.200 N 1.256 4 residues pruned to eliminate duplicates Z: 12 7.653 1.536 0.409 0.598 0.909 0.545 N 1.068 10 residues pruned to eliminate duplicates Z: 12 11.602 1.816 0.136 0.787 1.000 0.636 N 1.317 12 residues pruned to eliminate duplicates Z: 23 18.779 1.923 0.485 0.574 0.909 0.636 CB 1.435 27 residues pruned to eliminate duplicates Z: 25 12.591 1.877 0.219 0.530 0.917 0.500 CB 1.189 25 residues pruned to eliminate duplicates Z: 26 14.537 1.850 0.313 0.500 0.880 0.400 CB 1.361 26 residues pruned to eliminate duplicates Z: 26 15.071 1.827 0.426 0.466 0.880 0.440 N 1.361 26 residues pruned to eliminate duplicates Z: 26 12.368 1.861 0.366 0.459 0.800 0.440 CB 1.268 37 residues pruned to eliminate duplicates Z: 11 12.419 1.762 0.351 0.772 0.900 0.500 O 1.442 11 residues pruned to eliminate duplicates Z: 21 16.654 1.928 0.442 0.569 0.900 0.600 CB 1.393 21 residues pruned to eliminate duplicates Z: 27 15.751 1.909 0.446 0.514 0.923 0.577 CB 1.195 27 residues pruned to eliminate duplicates Z: 21 7.789 1.739 0.561 0.379 0.700 0.450 CB 1.043 21 residues pruned to eliminate duplicates Z: 22 15.258 1.890 0.350 0.530 0.905 0.476 CB 1.400 22 residues pruned to eliminate duplicates Z: 27 15.632 1.883 0.444 0.485 0.923 0.500 CB 1.240 26 residues pruned to eliminate duplicates Z: 6 4.125 1.452 1.092 0.509 0.600 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 26 16.640 1.885 0.483 0.508 0.920 0.440 CB 1.284 26 residues pruned to eliminate duplicates Z: 14 7.107 1.680 0.733 0.354 0.692 0.462 CB 1.146 14 residues pruned to eliminate duplicates Z: 26 16.098 1.853 0.358 0.542 0.880 0.480 CB 1.395 26 residues pruned to eliminate duplicates Z: 29 16.501 1.771 0.472 0.521 0.929 0.500 CB 1.262 29 residues pruned to eliminate duplicates Z: 17 6.988 1.763 0.700 0.347 0.750 0.438 CB 0.918 17 residues pruned to eliminate duplicates Z: 28 12.030 1.803 0.387 0.484 0.889 0.556 CB 1.059 28 residues pruned to eliminate duplicates Z: 10 8.086 1.834 0.703 0.359 0.889 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 13 9.210 1.920 0.575 0.530 0.917 0.667 CB 0.931 16 residues pruned to eliminate duplicates Z: 6 2.076 1.818 0.162 0.351 0.600 0.000 CB 0.860 6 residues pruned to eliminate duplicates Z: 11 6.386 1.851 0.474 0.288 0.900 0.400 CB 1.044 10 residues pruned to eliminate duplicates Z: 11 21.138 2.167 0.518 0.686 1.000 0.500 CB 1.713 16 residues pruned to eliminate duplicates Z: 10 22.368 2.251 0.660 0.701 1.000 0.444 CB 1.662 10 residues pruned to eliminate duplicates Z: 24 14.700 1.947 0.474 0.390 0.913 0.565 N 1.315 24 residues pruned to eliminate duplicates Z: 12 11.174 2.283 0.585 0.588 0.636 0.455 N 1.345 12 residues pruned to eliminate duplicates Z: 25 14.758 2.081 0.470 0.465 0.833 0.458 CB 1.224 25 residues pruned to eliminate duplicates Z: 14 23.263 2.271 0.594 0.698 0.923 0.615 CB 1.612 33 residues pruned to eliminate duplicates Z: 11 16.478 2.120 0.458 0.679 1.000 0.500 CB 1.429 11 residues pruned to eliminate duplicates Z: 25 16.845 2.109 0.575 0.475 0.792 0.542 CB 1.341 25 residues pruned to eliminate duplicates Z: 9 14.007 2.027 0.787 0.671 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates 386 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 11 D: 14 E: 8 F: 10 G: 9 H: 22 I: 9 J: 20 K: 23 L: 17 M: 8 N: 8 O: 11 P: 34 Q: 19 R: 7 S: 38 T: 28 U: 20 V: 28 W: 26 CC for partial structure against native data = 19.08 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.524, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.686, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3341 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 691 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 16.994 2.077 0.536 0.575 0.789 0.632 CB 1.441 B: 15 17.509 1.973 0.321 0.824 0.929 0.500 CB 1.460 C: 13 11.335 2.071 0.227 0.859 0.917 0.833 CB 1.034 D: 13 8.734 2.038 0.261 0.492 0.750 0.500 CB 1.319 E: 13 4.580 1.685 0.355 0.214 0.667 0.250 CB 1.216 F: 6 6.552 2.024 0.329 0.674 0.800 0.800 CB 1.161 G: 9 11.641 2.118 0.465 0.782 1.000 0.875 CB 1.035 H: 20 8.928 2.023 0.317 0.329 0.737 0.368 CB 1.259 I: 13 21.014 2.095 0.515 0.777 0.917 0.750 N 1.633 12 residues pruned to eliminate duplicates J: 6 2.720 2.005 0.362 0.413 0.600 0.600 CB 0.813 K: 13 23.598 2.117 0.789 0.706 0.917 0.667 CB 1.626 13 residues pruned to eliminate duplicates L: 8 10.803 1.976 0.533 0.648 0.857 0.571 CB 1.371 M: 8 3.935 1.848 0.237 0.363 0.857 0.571 CB 0.880 N: 7 4.832 1.769 0.473 0.736 0.833 0.333 CB 0.735 O: 6 10.946 1.720 0.910 0.736 1.000 0.800 CB 1.206 6 residues pruned to eliminate duplicates P: 19 8.580 1.807 0.462 0.307 0.833 0.500 N 1.138 6 residues pruned to eliminate duplicates Q: 19 21.096 2.106 0.250 0.914 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates R: 12 21.456 2.150 0.628 0.738 0.909 0.636 CB 1.642 12 residues pruned to eliminate duplicates S: 16 22.732 2.015 0.549 0.893 1.000 0.933 CB 1.350 17 residues pruned to eliminate duplicates T: 20 9.280 2.002 0.179 0.405 0.842 0.421 CB 1.183 U: 14 12.386 1.739 0.212 0.919 1.000 0.846 CB 1.149 V: 15 19.667 2.022 0.496 0.895 1.000 0.786 CB 1.245 15 residues pruned to eliminate duplicates W: 12 5.578 1.775 -0.013 0.424 0.909 0.545 CB 1.143 X: 12 10.580 1.867 0.217 0.779 1.000 0.727 CB 1.097 Y: 12 13.910 1.991 0.196 0.802 1.000 0.727 CB 1.352 6 residues pruned to eliminate duplicates Z: 16 12.760 1.815 0.370 0.823 0.933 0.667 CB 1.073 11 residues pruned to eliminate duplicates Z: 13 18.553 2.127 0.611 0.876 1.000 0.833 CB 1.136 13 residues pruned to eliminate duplicates Z: 6 3.713 1.876 0.306 0.473 0.800 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 6 6.208 1.960 0.095 0.746 1.000 0.800 CB 1.039 Z: 10 11.274 1.722 0.323 0.857 1.000 0.667 CA 1.217 10 residues pruned to eliminate duplicates Z: 11 5.165 1.819 0.299 0.391 0.600 0.400 CB 1.292 Z: 8 6.698 1.664 0.103 0.769 1.000 0.857 CB 1.087 Z: 17 12.054 1.746 0.095 0.881 1.000 0.812 CB 1.142 24 residues pruned to eliminate duplicates Z: 13 17.129 2.008 0.763 0.762 0.917 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 28 17.137 2.101 0.356 0.524 0.852 0.519 CB 1.328 35 residues pruned to eliminate duplicates Z: 6 8.399 1.895 0.547 0.779 1.000 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 7 12.693 2.182 0.594 0.590 0.833 0.667 N 1.640 5 residues pruned to eliminate duplicates Z: 8 8.549 1.839 0.935 0.850 0.857 0.857 CB 0.784 Z: 17 15.969 2.198 0.365 0.579 0.812 0.625 CB 1.517 17 residues pruned to eliminate duplicates Z: 16 16.761 1.902 0.710 0.717 0.933 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 9 7.159 1.552 0.529 0.783 1.000 0.625 CB 0.831 6 residues pruned to eliminate duplicates Z: 7 5.702 1.853 0.383 0.869 1.000 1.000 CB 0.664 7 residues pruned to eliminate duplicates Z: 7 7.238 1.724 0.552 0.543 0.833 0.667 CB 1.272 Z: 11 6.889 1.911 0.488 0.905 1.000 0.800 CB 0.545 Z: 12 15.980 1.836 0.456 0.812 0.909 0.818 N 1.512 Z: 7 8.402 1.818 0.510 0.837 1.000 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 6 7.331 1.862 0.465 0.807 0.800 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 13.401 1.993 0.423 0.763 1.000 0.571 N 1.414 8 residues pruned to eliminate duplicates Z: 13 19.523 1.974 0.522 0.831 0.917 0.750 N 1.538 13 residues pruned to eliminate duplicates 8 1.473 1.410 0.423 0.239 0.714 0.286 N 0.526 ? Z: 6 6.683 1.925 0.225 0.839 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 17 23.214 2.028 0.533 0.898 1.000 0.812 CB 1.335 17 residues pruned to eliminate duplicates Z: 9 7.436 1.402 0.437 0.726 0.875 0.625 C 1.216 7 residues pruned to eliminate duplicates Z: 7 8.882 1.900 0.047 0.717 1.000 0.833 CB 1.498 8 residues pruned to eliminate duplicates Z: 11 8.612 1.968 0.112 0.852 1.000 0.800 CB 0.921 11 residues pruned to eliminate duplicates Z: 21 7.942 1.667 0.487 0.313 0.750 0.400 CB 1.174 Z: 7 5.118 1.854 0.211 0.780 0.833 0.500 CB 0.872 7 residues pruned to eliminate duplicates Z: 24 13.605 1.961 0.309 0.395 0.913 0.609 CB 1.353 24 residues pruned to eliminate duplicates Z: 12 15.423 1.962 0.664 0.838 1.000 0.909 CB 1.064 11 residues pruned to eliminate duplicates Z: 6 5.046 1.784 0.252 0.298 1.000 0.800 CB 1.266 Z: 6 3.887 1.642 0.719 0.778 0.800 0.400 CB 0.602 Z: 11 10.541 1.689 0.490 0.838 1.000 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 6 9.284 1.989 0.418 0.785 1.000 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 17 9.712 1.720 0.445 0.749 0.812 0.375 CB 0.963 Z: 10 7.619 1.836 0.221 0.820 0.889 0.778 CB 0.965 9 residues pruned to eliminate duplicates Z: 15 11.946 1.994 0.435 0.340 1.000 0.429 CB 1.328 6 residues pruned to eliminate duplicates Z: 12 8.810 1.873 0.476 0.512 0.818 0.727 CB 1.160 10 residues pruned to eliminate duplicates Z: 13 19.115 2.117 0.561 0.853 1.000 0.833 CB 1.234 13 residues pruned to eliminate duplicates Z: 11 12.531 1.889 0.272 0.791 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 7 4.654 1.820 0.303 0.736 0.833 0.667 CB 0.778 Z: 7 7.535 1.997 0.437 0.454 1.000 0.333 CB 1.123 8 residues pruned to eliminate duplicates Z: 14 12.834 1.926 0.741 0.547 0.769 0.385 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 5.321 1.593 0.126 0.604 0.857 0.714 CB 1.185 6 residues pruned to eliminate duplicates Z: 9 7.799 2.021 0.314 0.394 0.750 0.500 N 1.548 9 residues pruned to eliminate duplicates Z: 10 9.145 1.887 0.203 0.529 1.000 0.333 CB 1.305 11 residues pruned to eliminate duplicates Z: 31 8.499 1.876 0.254 0.352 0.800 0.433 CB 0.968 31 residues pruned to eliminate duplicates Z: 11 3.077 1.432 0.269 0.289 0.600 0.300 CB 1.131 Z: 22 14.611 2.035 0.361 0.540 0.810 0.476 CB 1.368 22 residues pruned to eliminate duplicates Z: 9 3.089 1.531 0.186 0.184 0.750 0.375 N 1.172 Z: 18 19.476 2.196 0.563 0.542 0.824 0.588 CB 1.604 18 residues pruned to eliminate duplicates Z: 9 11.698 2.231 0.442 0.773 0.750 0.500 CB 1.347 9 residues pruned to eliminate duplicates Z: 19 8.417 1.960 0.160 0.477 0.833 0.444 CB 1.072 19 residues pruned to eliminate duplicates Z: 36 12.830 2.016 0.242 0.393 0.829 0.600 CB 1.170 22 residues pruned to eliminate duplicates Z: 14 3.735 1.646 0.067 0.235 0.692 0.462 CB 1.159 Z: 12 12.634 2.166 0.153 0.422 0.909 0.545 CB 1.821 12 residues pruned to eliminate duplicates Z: 8 3.287 1.576 0.135 0.379 0.857 0.571 N 0.922 Z: 7 6.944 1.553 0.330 0.859 1.000 0.833 CB 1.009 Z: 6 11.059 1.835 0.423 0.850 1.000 0.800 O 1.403 5 residues pruned to eliminate duplicates Z: 18 6.738 1.670 0.265 0.351 0.941 0.235 CB 0.966 Z: 8 3.457 1.623 -0.055 0.832 0.857 0.571 CB 0.746 8 residues pruned to eliminate duplicates Z: 19 23.327 1.998 0.364 0.892 1.000 0.778 CB 1.450 19 residues pruned to eliminate duplicates Z: 6 5.969 1.746 0.249 0.423 1.000 0.800 N 1.327 6 residues pruned to eliminate duplicates Z: 15 5.421 1.774 0.112 0.357 0.929 0.429 CB 0.923 14 residues pruned to eliminate duplicates Z: 15 9.632 1.839 0.925 0.859 0.929 0.571 CB 0.576 11 residues pruned to eliminate duplicates Z: 11 10.158 1.568 0.752 0.606 0.800 0.500 CB 1.322 Z: 8 7.048 1.691 0.371 0.565 0.857 0.429 CB 1.259 5 residues pruned to eliminate duplicates Z: 7 4.365 1.525 0.235 0.674 0.833 0.667 CB 0.967 Z: 6 6.087 1.968 -0.164 0.851 1.000 0.800 CB 1.225 5 residues pruned to eliminate duplicates Z: 17 23.760 2.073 0.715 0.867 0.938 0.625 CB 1.304 17 residues pruned to eliminate duplicates Z: 7 3.594 1.415 1.016 0.244 0.667 0.333 CB 1.037 Z: 6 4.569 1.665 0.216 0.641 0.800 0.800 CB 1.105 Z: 9 8.424 1.796 0.272 0.639 1.000 0.625 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 4.499 1.435 0.043 0.795 1.000 0.800 CB 1.037 Z: 6 7.549 1.713 0.889 0.497 0.800 0.200 CA 1.308 Z: 20 11.981 1.781 0.835 0.489 0.842 0.474 CB 1.009 20 residues pruned to eliminate duplicates Z: 7 4.782 1.783 0.455 0.340 0.667 0.333 CB 1.344 6 1.767 1.611 -0.152 0.439 0.600 0.400 CB 1.026 ? Z: 6 3.953 1.657 0.299 0.703 0.800 0.800 CB 0.853 Z: 9 5.791 1.678 0.121 0.851 0.875 0.875 CB 0.921 Z: 11 11.625 2.026 0.192 0.853 0.900 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 3.888 1.852 0.149 0.209 0.700 0.400 CB 1.165 4 residues pruned to eliminate duplicates Z: 13 8.125 1.799 0.276 0.821 0.833 0.750 CB 0.928 13 residues pruned to eliminate duplicates Z: 10 10.131 1.962 0.537 0.875 1.000 1.000 CB 0.814 10 residues pruned to eliminate duplicates Z: 7 4.805 1.507 0.749 0.361 0.833 0.500 CB 1.037 Z: 13 11.851 1.986 0.365 0.796 0.833 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 7 2.607 1.657 0.528 0.346 0.500 0.500 CB 0.994 Z: 9 10.796 1.816 0.359 0.871 1.000 1.000 CB 1.128 10 residues pruned to eliminate duplicates Z: 7 3.677 1.762 0.360 0.788 0.833 0.500 CB 0.583 3 residues pruned to eliminate duplicates Z: 18 4.954 1.618 0.314 0.177 0.706 0.353 CB 1.183 13 residues pruned to eliminate duplicates Z: 10 10.163 1.937 0.667 0.889 1.000 0.667 CB 0.755 12 residues pruned to eliminate duplicates Z: 6 3.007 1.598 0.534 0.286 0.600 0.400 CB 1.163 Z: 16 6.482 1.750 0.089 0.452 0.933 0.667 CB 0.988 15 residues pruned to eliminate duplicates Z: 8 3.144 1.766 0.828 0.631 0.714 0.429 CB 0.455 Z: 18 6.440 1.835 0.063 0.311 0.706 0.294 CB 1.400 18 residues pruned to eliminate duplicates Z: 10 2.139 1.498 0.458 0.273 0.778 0.333 CB 0.543 10 residues pruned to eliminate duplicates Z: 14 9.983 1.624 0.810 0.714 0.846 0.385 CB 0.917 14 residues pruned to eliminate duplicates Z: 7 11.797 2.207 0.619 0.596 0.833 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 7 6.817 1.741 0.074 0.808 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 16 4.234 1.456 0.276 0.344 0.800 0.400 CB 0.871 Z: 8 5.247 1.858 -0.033 0.543 0.857 0.714 CA 1.234 Z: 17 16.011 1.946 0.292 0.926 1.000 0.875 CB 1.116 17 residues pruned to eliminate duplicates Z: 10 6.443 1.948 0.909 0.902 1.000 0.667 CB 0.412 10 residues pruned to eliminate duplicates 6 1.573 1.686 0.627 0.124 0.400 0.400 CA 1.028 ? 7 1.438 1.474 0.271 0.840 0.833 0.500 CB 0.281 ? Z: 8 3.606 1.476 0.331 0.468 0.714 0.429 CB 1.003 Z: 10 15.669 1.772 0.518 0.856 1.000 0.667 N 1.432 11 residues pruned to eliminate duplicates Z: 6 5.700 1.795 0.308 0.406 1.000 0.400 CB 1.198 Z: 13 4.755 1.878 0.273 0.403 0.667 0.333 CB 0.953 13 residues pruned to eliminate duplicates Z: 8 3.387 1.333 0.758 0.365 0.571 0.429 N 1.105 Z: 9 7.507 1.632 0.724 0.678 0.875 0.625 CB 0.915 Z: 6 3.721 1.632 -0.173 0.575 1.000 0.800 O 1.148 Z: 24 10.497 1.943 0.215 0.381 0.870 0.478 CB 1.211 32 residues pruned to eliminate duplicates Z: 11 5.401 1.857 0.013 0.360 0.900 0.500 CB 1.174 11 residues pruned to eliminate duplicates Z: 6 6.659 1.985 0.624 0.627 0.600 0.400 N 1.366 6 residues pruned to eliminate duplicates 7 1.211 1.308 0.753 0.540 0.667 0.667 N 0.311 ? Z: 9 6.710 1.926 0.174 0.538 0.875 0.375 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 3.211 1.549 0.722 0.483 0.667 0.500 CB 0.750 Z: 14 9.730 1.735 0.422 0.873 1.000 0.846 CB 0.797 13 residues pruned to eliminate duplicates Z: 6 5.331 1.642 0.428 0.516 0.800 0.600 C 1.250 6 1.137 1.401 -0.093 0.292 0.600 0.400 CB 0.842 ? Z: 6 3.892 1.696 0.575 0.601 0.800 0.600 CB 0.739 Z: 13 9.797 1.867 0.355 0.395 0.833 0.333 N 1.499 13 residues pruned to eliminate duplicates Z: 8 5.172 1.471 0.322 0.800 0.857 0.714 CB 0.903 Z: 7 2.193 1.597 0.313 0.718 0.833 0.667 CB 0.421 Z: 11 3.167 1.710 0.242 0.243 0.600 0.400 CB 1.058 Z: 8 7.265 1.660 0.427 0.835 0.857 0.857 CB 1.013 Z: 6 4.314 1.458 0.672 0.377 0.800 0.400 N 1.128 Z: 8 4.941 1.770 0.003 0.317 1.000 0.429 CB 1.288 15 residues pruned to eliminate duplicates Z: 8 5.130 1.604 0.550 0.694 0.857 0.571 CB 0.762 Z: 7 5.427 2.052 0.193 0.415 0.833 0.500 N 1.187 Z: 16 10.507 1.824 0.240 0.843 1.000 0.933 CB 0.893 16 residues pruned to eliminate duplicates Z: 8 6.978 1.606 0.580 0.836 1.000 1.000 CB 0.778 8 residues pruned to eliminate duplicates Z: 13 8.427 1.733 0.488 0.817 0.833 0.750 CB 0.859 13 residues pruned to eliminate duplicates Z: 9 3.262 1.340 0.730 0.211 0.625 0.250 N 1.120 Z: 8 5.070 1.589 0.780 0.909 1.000 0.714 CB 0.481 8 residues pruned to eliminate duplicates Z: 8 4.930 1.712 0.632 0.741 0.857 0.571 CB 0.627 Z: 14 5.707 1.809 0.031 0.517 0.769 0.538 CB 1.085 14 residues pruned to eliminate duplicates Z: 19 8.419 1.981 0.109 0.278 0.778 0.333 CB 1.493 19 residues pruned to eliminate duplicates Z: 6 2.830 1.429 0.427 0.411 0.800 0.400 N 0.851 Z: 6 4.157 1.444 0.553 0.604 0.800 0.800 CB 0.939 Z: 6 12.761 1.793 0.568 0.832 1.000 0.800 CB 1.525 Z: 9 2.417 1.288 0.204 0.225 0.750 0.250 C 1.014 Z: 11 15.098 1.760 0.705 0.823 1.000 0.800 CB 1.203 12 residues pruned to eliminate duplicates Z: 10 8.172 1.648 0.193 0.628 0.889 0.333 N 1.381 Z: 8 2.828 1.610 0.212 0.442 0.857 0.429 CB 0.678 6 residues pruned to eliminate duplicates Z: 9 4.668 1.640 0.817 0.324 0.750 0.500 N 0.897 Z: 7 2.857 1.718 0.483 0.332 0.667 0.500 CB 0.826 Z: 10 12.066 1.790 0.691 0.845 1.000 0.778 CB 0.988 15 residues pruned to eliminate duplicates Z: 6 4.373 1.778 0.113 0.828 1.000 0.800 CB 0.744 Z: 7 5.124 1.575 0.384 0.668 0.833 0.833 CB 0.986 Z: 7 6.423 1.888 0.223 0.631 1.000 1.000 CB 1.005 Z: 8 7.589 1.714 0.613 0.659 0.857 0.571 CB 1.044 8 residues pruned to eliminate duplicates Z: 6 2.893 1.472 0.241 0.294 0.800 0.400 C 1.115 Z: 8 10.236 1.792 0.990 0.868 0.857 0.571 CB 0.925 8 residues pruned to eliminate duplicates Z: 20 8.634 1.981 0.166 0.280 0.789 0.474 CB 1.394 11 residues pruned to eliminate duplicates Z: 7 3.101 1.738 0.224 0.594 1.000 0.833 CB 0.544 Z: 12 7.779 1.647 0.545 0.674 0.909 0.818 CB 0.864 12 residues pruned to eliminate duplicates Z: 6 3.675 1.635 0.377 0.272 0.800 0.200 CB 1.183 6 residues pruned to eliminate duplicates Z: 12 5.721 1.422 0.419 0.393 0.818 0.364 CB 1.170 Z: 15 4.226 1.600 0.245 0.202 0.857 0.214 CB 0.942 15 residues pruned to eliminate duplicates Z: 10 7.298 1.991 0.472 0.374 0.889 0.556 CB 1.068 5 residues pruned to eliminate duplicates Z: 15 7.518 1.778 0.263 0.305 0.929 0.357 CB 1.197 14 residues pruned to eliminate duplicates Z: 6 7.294 1.832 0.436 0.680 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 2.340 1.357 0.273 0.439 0.800 0.800 CB 0.806 Z: 16 9.444 1.872 0.594 0.436 0.867 0.533 CB 1.008 16 residues pruned to eliminate duplicates 8 1.710 1.288 0.794 0.259 0.429 0.286 N 0.860 ? Z: 6 4.040 1.532 0.265 0.495 1.000 0.800 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 7.396 1.758 0.739 0.364 1.000 0.200 CB 1.252 Z: 9 6.445 2.013 0.071 0.613 0.875 0.875 CB 1.085 Z: 11 5.479 1.683 0.884 0.317 0.700 0.300 N 0.956 11 residues pruned to eliminate duplicates Z: 13 4.875 1.529 0.254 0.534 0.750 0.417 CB 0.946 13 residues pruned to eliminate duplicates Z: 6 3.542 1.245 0.531 0.326 1.000 0.200 CA 1.007 Z: 6 5.044 1.770 0.385 0.566 1.000 0.600 N 0.863 Z: 7 5.652 1.521 0.802 0.638 0.667 0.667 CB 1.110 Z: 9 4.061 1.374 0.400 0.383 0.750 0.500 N 1.126 9 residues pruned to eliminate duplicates 6 1.918 1.649 0.201 0.416 0.600 0.400 CB 0.788 ? Z: 7 6.992 1.404 0.838 0.857 1.000 0.833 N 0.815 Z: 10 4.023 1.605 0.599 0.673 0.778 0.444 CB 0.572 10 residues pruned to eliminate duplicates Z: 15 6.829 1.673 0.547 0.399 0.714 0.500 N 1.098 5 residues pruned to eliminate duplicates Z: 6 4.358 1.582 0.096 0.446 1.000 0.800 CB 1.189 Z: 6 2.786 1.116 0.439 0.610 0.800 0.400 O 0.874 Z: 12 6.277 1.779 0.224 0.393 0.818 0.364 CB 1.189 Z: 12 7.274 2.049 0.558 0.447 0.818 0.455 CB 0.887 Using tripeptides from previous cycle as seeds Z: 6 5.562 1.619 0.450 0.350 1.000 0.600 CA 1.247 7 residues pruned to eliminate duplicates Z: 6 7.973 1.820 0.570 0.444 1.000 0.600 N 1.322 6 residues pruned to eliminate duplicates Z: 10 4.553 1.734 0.570 0.208 0.889 0.444 CB 0.886 7 residues pruned to eliminate duplicates Z: 15 23.568 2.095 0.573 0.844 1.000 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 13 24.805 2.244 0.506 0.815 1.000 0.333 CB 1.611 13 residues pruned to eliminate duplicates Z: 15 24.599 2.146 0.665 0.837 0.929 0.500 CB 1.482 22 residues pruned to eliminate duplicates Z: 15 21.657 2.127 0.534 0.864 0.929 0.714 CB 1.400 15 residues pruned to eliminate duplicates Z: 11 19.594 2.214 0.395 0.748 1.000 0.800 CB 1.608 11 residues pruned to eliminate duplicates Z: 14 16.277 2.049 0.557 0.639 0.769 0.615 CB 1.616 14 residues pruned to eliminate duplicates Z: 13 23.619 2.109 0.751 0.698 0.917 0.750 CB 1.681 13 residues pruned to eliminate duplicates Z: 11 10.183 2.045 0.400 0.644 0.800 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 14 24.212 2.201 0.586 0.828 1.000 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 11 9.936 2.002 0.757 0.659 0.700 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 12 14.845 2.019 0.840 0.614 0.909 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 12 28.342 2.211 0.798 0.700 1.000 0.636 CB 1.792 12 residues pruned to eliminate duplicates Z: 6 4.445 1.540 0.111 0.517 0.800 0.400 CB 1.429 11 residues pruned to eliminate duplicates Z: 9 7.989 1.896 0.137 0.505 0.875 0.375 CB 1.490 13 residues pruned to eliminate duplicates Z: 9 7.207 1.899 0.200 0.347 0.875 0.000 N 1.509 9 residues pruned to eliminate duplicates Z: 10 5.916 1.949 0.154 0.226 0.778 0.333 CB 1.554 9 residues pruned to eliminate duplicates Z: 8 10.528 1.996 0.194 0.826 1.000 1.000 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 9.213 2.029 0.167 0.795 1.000 1.000 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 10.232 1.925 0.488 0.533 1.000 0.444 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 7.096 1.875 0.008 0.711 1.000 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 10 10.248 1.906 0.617 0.541 1.000 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 8 9.275 1.870 0.414 0.601 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 11 11.123 1.912 0.492 0.557 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 14 5.315 1.812 0.472 0.284 0.769 0.538 CB 0.917 14 residues pruned to eliminate duplicates Z: 12 16.481 2.044 0.350 0.581 1.000 0.636 CB 1.665 12 residues pruned to eliminate duplicates Z: 10 11.979 1.968 0.277 0.801 1.000 0.889 CB 1.221 10 residues pruned to eliminate duplicates Z: 20 25.835 2.189 0.386 0.859 1.000 0.895 CB 1.438 21 residues pruned to eliminate duplicates Z: 11 12.766 1.961 0.183 0.749 1.000 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 19 20.287 2.167 0.467 0.727 0.889 0.667 CB 1.380 19 residues pruned to eliminate duplicates Z: 21 25.168 2.042 0.408 0.874 0.950 0.900 CB 1.500 21 residues pruned to eliminate duplicates Z: 22 26.223 2.124 0.532 0.789 1.000 0.524 CB 1.364 21 residues pruned to eliminate duplicates Z: 19 19.506 1.874 0.778 0.788 0.944 0.667 CB 1.134 19 residues pruned to eliminate duplicates Z: 15 20.623 1.988 0.670 0.789 1.000 0.786 CB 1.288 15 residues pruned to eliminate duplicates Z: 14 17.895 1.934 0.605 0.871 1.000 0.769 CB 1.166 14 residues pruned to eliminate duplicates Z: 15 19.388 2.004 0.651 0.834 0.929 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 10 11.407 2.112 0.271 0.675 0.889 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 14 22.616 2.143 0.810 0.875 1.000 0.769 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 16.815 2.050 0.582 0.777 0.929 0.571 CB 1.169 15 residues pruned to eliminate duplicates Z: 14 20.467 2.161 0.658 0.875 0.923 0.615 CB 1.248 14 residues pruned to eliminate duplicates Z: 15 20.945 2.032 0.645 0.850 0.929 0.786 CB 1.336 15 residues pruned to eliminate duplicates Z: 20 22.316 2.098 0.800 0.736 0.895 0.579 CB 1.225 20 residues pruned to eliminate duplicates Z: 8 6.174 1.734 0.703 0.593 0.857 0.571 CB 0.843 6 residues pruned to eliminate duplicates Z: 8 11.652 1.946 0.458 0.777 0.857 0.714 N 1.417 8 residues pruned to eliminate duplicates Z: 16 10.188 1.918 0.512 0.508 0.867 0.333 CB 1.038 9 residues pruned to eliminate duplicates Z: 9 8.769 1.760 0.834 0.748 0.875 0.500 CB 0.879 9 residues pruned to eliminate duplicates Z: 14 9.257 1.927 0.501 0.432 0.846 0.231 CB 1.126 14 residues pruned to eliminate duplicates Z: 17 6.719 1.770 0.638 0.397 0.750 0.125 CB 0.862 17 residues pruned to eliminate duplicates Z: 12 6.267 1.904 0.312 0.501 0.818 0.364 CB 0.924 12 residues pruned to eliminate duplicates Z: 13 11.124 1.967 0.565 0.478 0.833 0.333 CB 1.280 13 residues pruned to eliminate duplicates Z: 13 5.996 1.831 0.245 0.458 0.833 0.333 CB 0.951 13 residues pruned to eliminate duplicates Z: 13 12.136 1.984 0.464 0.541 0.917 0.333 CB 1.264 13 residues pruned to eliminate duplicates Z: 13 9.916 1.990 0.435 0.514 0.750 0.333 CB 1.319 13 residues pruned to eliminate duplicates Z: 8 2.783 1.723 0.288 0.303 0.714 0.143 CB 0.827 8 residues pruned to eliminate duplicates Z: 17 9.587 1.882 0.394 0.486 0.938 0.500 CB 0.988 16 residues pruned to eliminate duplicates Z: 6 5.173 1.585 0.797 0.454 0.800 0.400 O 1.064 Z: 12 10.336 1.848 0.217 0.787 1.000 0.545 CB 1.077 13 residues pruned to eliminate duplicates Z: 13 11.070 1.862 0.455 0.826 0.917 0.833 CB 0.970 13 residues pruned to eliminate duplicates Z: 20 13.229 1.750 0.484 0.610 0.895 0.474 CB 1.176 20 residues pruned to eliminate duplicates Z: 18 15.258 1.826 0.336 0.872 1.000 0.824 CB 1.105 16 residues pruned to eliminate duplicates Z: 17 14.385 1.859 0.341 0.838 1.000 0.750 CB 1.078 17 residues pruned to eliminate duplicates Z: 16 11.960 1.738 0.455 0.790 0.933 0.600 CB 1.014 16 residues pruned to eliminate duplicates Z: 15 7.866 1.773 0.261 0.581 0.786 0.286 N 1.107 15 residues pruned to eliminate duplicates Z: 16 7.468 1.738 0.299 0.581 0.667 0.400 N 1.185 16 residues pruned to eliminate duplicates Z: 8 6.835 1.819 0.124 0.594 0.857 0.429 CB 1.347 8 residues pruned to eliminate duplicates Z: 17 13.390 1.841 0.390 0.651 0.938 0.562 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 10.713 1.827 0.228 0.804 1.000 0.455 CB 1.105 12 residues pruned to eliminate duplicates Z: 18 12.459 1.786 0.296 0.697 1.000 0.353 CB 1.091 16 residues pruned to eliminate duplicates Z: 11 10.845 1.887 0.337 0.798 0.900 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 18 9.621 1.772 0.265 0.487 0.941 0.353 CB 1.120 18 residues pruned to eliminate duplicates Z: 18 7.487 1.709 0.348 0.441 0.765 0.294 CB 1.094 18 residues pruned to eliminate duplicates Z: 18 9.518 1.840 0.294 0.528 0.765 0.353 CB 1.234 17 residues pruned to eliminate duplicates Z: 23 14.905 1.783 0.373 0.721 0.955 0.591 CB 1.113 23 residues pruned to eliminate duplicates Z: 12 4.403 1.782 0.087 0.533 0.636 0.273 CB 1.043 12 residues pruned to eliminate duplicates Z: 12 5.754 1.774 0.103 0.492 0.727 0.273 N 1.228 12 residues pruned to eliminate duplicates Z: 18 7.981 1.719 0.513 0.435 0.706 0.059 N 1.127 18 residues pruned to eliminate duplicates Z: 13 7.157 1.815 0.320 0.428 0.833 0.333 N 1.114 13 residues pruned to eliminate duplicates Z: 14 8.762 1.650 0.581 0.506 0.846 0.538 CB 1.095 12 residues pruned to eliminate duplicates Z: 9 8.349 1.716 0.475 0.845 1.000 0.875 CB 0.867 9 residues pruned to eliminate duplicates Z: 9 8.286 1.735 0.329 0.794 1.000 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 12 7.348 1.711 0.449 0.515 0.818 0.545 N 1.077 12 residues pruned to eliminate duplicates Z: 9 6.034 1.848 0.563 0.719 0.875 0.875 CB 0.693 9 residues pruned to eliminate duplicates Z: 11 9.392 1.813 0.531 0.647 0.900 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 12 5.624 1.787 0.391 0.790 0.727 0.455 CB 0.727 12 residues pruned to eliminate duplicates Z: 10 5.762 1.778 0.600 0.811 0.778 0.556 CB 0.662 10 residues pruned to eliminate duplicates Z: 16 9.947 1.660 0.563 0.547 0.867 0.533 CB 1.091 18 residues pruned to eliminate duplicates Z: 16 15.083 1.778 0.507 0.827 1.000 0.533 CB 1.095 16 residues pruned to eliminate duplicates Z: 18 14.673 1.732 0.548 0.821 0.882 0.588 CB 1.138 18 residues pruned to eliminate duplicates Z: 14 14.925 1.812 0.652 0.805 1.000 0.692 CB 1.060 14 residues pruned to eliminate duplicates Z: 21 11.757 1.682 0.600 0.665 0.800 0.650 CB 1.049 21 residues pruned to eliminate duplicates Z: 14 14.566 1.822 0.594 0.783 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 13 14.380 1.842 0.533 0.829 1.000 0.750 CB 1.106 13 residues pruned to eliminate duplicates Z: 6 6.152 1.713 0.312 0.787 0.800 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 7.054 1.826 0.147 0.572 1.000 0.600 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 8.090 1.691 0.454 0.690 0.857 0.857 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 9.118 1.700 0.299 0.722 1.000 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 8.126 1.645 0.583 0.771 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 9 7.668 1.645 0.425 0.772 0.875 0.750 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 7.199 1.860 0.306 0.798 1.000 0.714 CB 0.863 Z: 7 6.247 1.886 0.161 0.810 1.000 0.667 CB 0.889 7 residues pruned to eliminate duplicates Z: 7 5.765 1.853 0.262 0.672 0.833 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 10 4.601 1.691 0.367 0.618 0.778 0.778 CB 0.763 10 residues pruned to eliminate duplicates Z: 6 8.122 1.945 0.230 0.663 1.000 0.600 CB 1.306 7 residues pruned to eliminate duplicates Z: 7 8.957 1.907 0.266 0.660 1.000 0.833 CB 1.306 6 residues pruned to eliminate duplicates Z: 6 7.707 1.820 0.306 0.801 1.000 1.000 N 1.115 5 residues pruned to eliminate duplicates Z: 10 9.373 1.595 0.581 0.821 0.889 0.667 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 7.904 1.792 0.365 0.803 0.857 0.429 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 3.464 1.602 0.150 0.759 0.875 0.500 CB 0.603 9 residues pruned to eliminate duplicates Z: 10 5.883 1.643 0.294 0.509 0.778 0.444 CB 1.176 10 residues pruned to eliminate duplicates Z: 8 7.010 1.710 0.515 0.664 0.714 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 9 8.813 1.682 0.689 0.717 0.875 0.750 CB 1.030 9 residues pruned to eliminate duplicates Z: 10 7.173 1.627 0.613 0.701 0.778 0.444 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 8.146 1.864 0.378 0.287 0.875 0.125 O 1.629 9 residues pruned to eliminate duplicates Z: 8 6.917 1.933 0.249 0.355 0.857 0.143 O 1.479 8 residues pruned to eliminate duplicates Z: 12 7.211 1.977 0.021 0.535 0.818 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 10.057 2.053 0.036 0.781 0.889 0.667 CB 1.385 10 residues pruned to eliminate duplicates Z: 11 8.956 2.031 0.074 0.781 0.900 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 13 15.510 1.951 0.356 0.857 1.000 0.667 CB 1.248 24 residues pruned to eliminate duplicates Z: 11 12.765 2.032 0.394 0.768 0.900 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 9.793 1.992 0.392 0.773 1.000 0.500 CB 0.877 11 residues pruned to eliminate duplicates Z: 8 7.957 1.921 0.762 0.546 0.857 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 11 8.096 1.985 0.147 0.569 0.800 0.400 CB 1.315 11 residues pruned to eliminate duplicates Z: 30 17.991 2.051 0.410 0.527 0.828 0.586 CB 1.360 30 residues pruned to eliminate duplicates Z: 11 6.990 1.895 0.154 0.638 0.800 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 26 18.406 2.081 0.360 0.533 0.920 0.560 CB 1.369 26 residues pruned to eliminate duplicates Z: 15 7.020 1.995 0.407 0.360 0.643 0.571 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 7.582 1.824 0.696 0.331 0.706 0.529 CB 1.013 18 residues pruned to eliminate duplicates Z: 24 16.072 2.068 0.357 0.525 0.826 0.609 CB 1.411 25 residues pruned to eliminate duplicates Z: 8 8.604 1.879 0.422 0.463 0.857 0.571 CA 1.474 8 residues pruned to eliminate duplicates Z: 19 17.881 2.098 0.501 0.529 0.889 0.500 CB 1.464 19 residues pruned to eliminate duplicates Z: 6 6.716 1.950 0.748 0.474 0.600 0.200 CA 1.507 6 residues pruned to eliminate duplicates Z: 20 18.976 2.111 0.344 0.578 0.895 0.737 CB 1.591 20 residues pruned to eliminate duplicates Z: 9 13.875 2.055 0.563 0.476 1.000 0.625 CA 1.566 9 residues pruned to eliminate duplicates Z: 22 16.604 2.023 0.452 0.453 0.857 0.571 CB 1.510 22 residues pruned to eliminate duplicates Z: 19 19.566 2.145 0.452 0.577 0.889 0.556 CB 1.547 18 residues pruned to eliminate duplicates Z: 6 7.707 1.933 0.359 0.375 1.000 0.800 CA 1.498 6 residues pruned to eliminate duplicates Z: 17 17.149 2.224 0.365 0.592 0.812 0.625 CB 1.591 17 residues pruned to eliminate duplicates Z: 21 16.516 2.068 0.341 0.525 0.900 0.550 CB 1.444 18 residues pruned to eliminate duplicates Z: 6 7.838 1.767 0.574 0.381 1.000 0.400 N 1.430 6 residues pruned to eliminate duplicates Z: 18 20.844 2.191 0.410 0.572 0.941 0.706 CB 1.622 18 residues pruned to eliminate duplicates Z: 24 14.735 1.962 0.448 0.459 0.870 0.478 CB 1.298 24 residues pruned to eliminate duplicates Z: 21 14.432 2.109 0.439 0.470 0.850 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 21 12.055 1.997 0.262 0.444 0.700 0.450 CB 1.619 21 residues pruned to eliminate duplicates Z: 10 10.591 1.861 0.454 0.537 1.000 0.222 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 4.905 1.540 0.303 0.498 0.857 0.286 N 1.080 8 residues pruned to eliminate duplicates Z: 10 7.862 1.939 0.053 0.471 1.000 0.444 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 8.686 1.937 0.243 0.456 1.000 0.333 CB 1.258 11 residues pruned to eliminate duplicates Z: 7 4.338 1.410 0.431 0.267 1.000 0.333 CB 1.144 Z: 6 3.986 1.841 0.836 0.100 0.600 0.200 N 1.465 6 residues pruned to eliminate duplicates Z: 26 8.053 1.807 0.330 0.257 0.720 0.360 CB 1.229 33 residues pruned to eliminate duplicates Z: 6 3.885 1.500 0.666 0.287 0.800 0.400 N 1.104 6 residues pruned to eliminate duplicates Z: 10 3.143 1.660 -0.030 0.249 0.667 0.333 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 6.250 1.844 0.446 0.411 0.714 0.429 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 4.734 1.810 0.222 0.296 1.000 0.600 N 1.203 6 residues pruned to eliminate duplicates Z: 9 3.600 1.705 0.318 0.071 0.875 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 3.855 1.978 0.375 0.100 0.800 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 10 3.492 1.635 0.209 0.109 0.778 0.111 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 5.343 1.907 0.261 0.187 1.000 0.600 CA 1.446 5 residues pruned to eliminate duplicates 6 1.952 1.584 0.124 0.268 1.000 0.600 CB 0.639 ? Z: 6 4.838 2.021 0.178 0.333 0.800 0.400 CB 1.365 6 residues pruned to eliminate duplicates Z: 22 9.471 1.817 0.264 0.253 0.857 0.381 CB 1.394 22 residues pruned to eliminate duplicates Z: 13 5.660 1.877 0.219 0.224 0.750 0.250 CB 1.315 Z: 6 3.193 1.794 -0.033 0.296 0.800 0.400 CB 1.293 5 residues pruned to eliminate duplicates Z: 17 12.435 1.718 0.538 0.758 0.875 0.562 CB 1.069 31 residues pruned to eliminate duplicates Z: 14 4.111 1.870 -0.033 0.281 0.692 0.231 N 1.166 14 residues pruned to eliminate duplicates Z: 31 12.739 2.003 0.247 0.379 0.900 0.500 CB 1.176 31 residues pruned to eliminate duplicates Z: 18 9.615 1.961 0.288 0.394 0.882 0.588 CB 1.170 18 residues pruned to eliminate duplicates Z: 39 14.543 1.976 0.274 0.349 0.842 0.474 CB 1.311 39 residues pruned to eliminate duplicates Z: 21 12.157 2.032 0.313 0.575 0.800 0.650 CB 1.184 21 residues pruned to eliminate duplicates Z: 36 13.707 1.955 0.223 0.373 0.914 0.457 CB 1.214 36 residues pruned to eliminate duplicates Z: 34 12.529 1.948 0.187 0.370 0.879 0.485 CB 1.234 34 residues pruned to eliminate duplicates Z: 16 8.926 1.995 0.329 0.518 0.800 0.600 CB 1.067 16 residues pruned to eliminate duplicates Z: 20 10.578 2.019 0.288 0.499 0.842 0.526 CB 1.109 20 residues pruned to eliminate duplicates Z: 24 11.921 1.912 0.332 0.344 0.913 0.478 CB 1.267 24 residues pruned to eliminate duplicates Z: 15 9.960 1.934 0.240 0.539 0.857 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 28 12.733 2.037 0.300 0.398 0.852 0.444 CB 1.209 28 residues pruned to eliminate duplicates Z: 34 13.137 1.945 0.200 0.386 0.848 0.515 CB 1.304 34 residues pruned to eliminate duplicates Z: 26 10.162 1.881 0.250 0.422 0.880 0.560 CB 1.065 26 residues pruned to eliminate duplicates Z: 22 9.367 1.976 0.267 0.446 0.810 0.429 CB 1.066 22 residues pruned to eliminate duplicates Z: 17 11.663 2.062 0.533 0.439 0.812 0.312 CB 1.209 17 residues pruned to eliminate duplicates Z: 22 11.868 2.027 0.330 0.495 0.857 0.476 CB 1.127 22 residues pruned to eliminate duplicates Z: 32 9.028 1.898 0.439 0.325 0.677 0.290 CB 1.062 32 residues pruned to eliminate duplicates Z: 34 14.136 2.011 0.399 0.316 0.848 0.364 CB 1.262 34 residues pruned to eliminate duplicates Z: 38 12.693 1.947 0.259 0.316 0.838 0.351 CB 1.245 38 residues pruned to eliminate duplicates Z: 25 13.312 1.976 0.463 0.441 0.875 0.583 CB 1.142 25 residues pruned to eliminate duplicates Z: 40 12.580 1.993 0.250 0.317 0.846 0.513 CB 1.169 40 residues pruned to eliminate duplicates Z: 38 14.970 2.041 0.272 0.380 0.865 0.514 CB 1.245 38 residues pruned to eliminate duplicates Z: 24 6.377 1.830 0.250 0.250 0.652 0.261 CB 1.190 24 residues pruned to eliminate duplicates 9 1.385 1.869 0.114 0.242 0.750 0.375 CB 0.422 ? Z: 9 4.275 2.127 0.273 0.238 0.500 0.250 CB 1.513 9 residues pruned to eliminate duplicates Z: 13 4.139 1.902 0.224 0.175 0.667 0.167 CB 1.142 13 residues pruned to eliminate duplicates Z: 10 5.442 1.612 0.193 0.604 0.889 0.333 N 0.961 6 residues pruned to eliminate duplicates Z: 10 6.045 1.669 0.265 0.666 0.889 0.444 CB 0.921 10 residues pruned to eliminate duplicates Z: 8 6.045 1.767 0.340 0.528 0.857 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 24 10.151 1.674 0.357 0.449 0.826 0.435 CB 1.188 28 residues pruned to eliminate duplicates Z: 9 5.233 1.632 0.544 0.693 0.750 0.500 CB 0.821 9 residues pruned to eliminate duplicates Z: 13 8.566 1.689 0.653 0.624 0.917 0.500 CB 0.859 13 residues pruned to eliminate duplicates Z: 10 6.958 1.716 0.515 0.567 0.889 0.667 N 0.941 10 residues pruned to eliminate duplicates Z: 10 8.372 1.591 0.449 0.746 1.000 0.667 N 0.971 10 residues pruned to eliminate duplicates Z: 13 7.073 1.612 0.512 0.620 0.917 0.583 N 0.816 12 residues pruned to eliminate duplicates Z: 11 5.753 1.601 0.438 0.639 0.800 0.400 CB 0.867 11 residues pruned to eliminate duplicates Z: 14 8.489 1.669 0.304 0.676 1.000 0.538 CB 0.920 15 residues pruned to eliminate duplicates Z: 11 7.000 1.611 0.432 0.767 0.900 0.600 CB 0.842 11 residues pruned to eliminate duplicates Z: 17 6.982 1.680 0.280 0.360 0.875 0.312 CB 1.079 17 residues pruned to eliminate duplicates Z: 14 7.931 1.812 0.220 0.287 0.923 0.462 CB 1.370 14 residues pruned to eliminate duplicates Z: 18 4.232 1.717 0.120 0.188 0.765 0.412 CB 1.015 18 residues pruned to eliminate duplicates Z: 7 3.708 1.912 -0.178 0.342 0.833 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 15 7.887 1.778 0.185 0.393 0.929 0.500 CB 1.207 15 residues pruned to eliminate duplicates Z: 9 5.080 1.821 0.083 0.317 0.875 0.250 CB 1.274 9 residues pruned to eliminate duplicates Z: 12 4.396 1.715 0.140 0.208 0.727 0.364 CB 1.317 12 residues pruned to eliminate duplicates Z: 14 5.610 1.824 0.100 0.311 0.769 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 15 7.427 1.853 0.279 0.301 0.929 0.429 CB 1.127 15 residues pruned to eliminate duplicates Z: 17 8.451 1.789 0.316 0.332 0.875 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 17 7.917 1.765 0.500 0.291 0.875 0.500 CB 1.079 17 residues pruned to eliminate duplicates Z: 8 2.767 1.541 0.252 0.241 0.857 0.429 CB 0.853 8 residues pruned to eliminate duplicates Z: 6 6.639 1.648 0.425 0.499 1.000 0.600 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 5.172 1.657 0.390 0.516 1.000 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 20 10.636 2.039 0.215 0.347 0.895 0.368 CB 1.299 20 residues pruned to eliminate duplicates Z: 6 2.951 1.753 0.352 0.405 0.800 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 21 13.199 1.967 0.264 0.385 0.900 0.350 CB 1.491 9 residues pruned to eliminate duplicates Z: 6 2.923 1.633 0.323 0.298 1.000 0.000 CB 0.758 Z: 6 2.668 1.978 0.010 0.271 0.600 0.600 CB 1.292 Z: 6 6.775 1.882 0.382 0.381 1.000 0.600 CB 1.323 Z: 6 3.907 1.750 0.673 0.388 0.800 0.200 CB 0.840 23 residues pruned to eliminate duplicates Z: 6 8.489 1.950 0.427 0.420 1.000 0.800 CA 1.484 6 residues pruned to eliminate duplicates Z: 23 9.373 1.945 0.208 0.297 0.818 0.318 CB 1.304 10 residues pruned to eliminate duplicates Z: 9 4.052 1.592 0.366 0.520 0.875 0.625 N 0.738 7 residues pruned to eliminate duplicates Z: 12 13.161 1.891 0.365 0.765 0.909 0.727 N 1.337 17 residues pruned to eliminate duplicates Z: 10 16.111 1.976 0.534 0.799 1.000 0.889 N 1.364 11 residues pruned to eliminate duplicates Z: 10 14.016 1.967 0.303 0.690 1.000 0.667 N 1.532 10 residues pruned to eliminate duplicates Z: 23 16.044 1.943 0.292 0.600 0.909 0.636 CB 1.362 26 residues pruned to eliminate duplicates Z: 11 13.406 1.904 0.240 0.814 1.000 0.900 N 1.366 11 residues pruned to eliminate duplicates Z: 27 15.697 1.832 0.457 0.490 0.885 0.654 CB 1.317 23 residues pruned to eliminate duplicates Z: 12 9.447 1.810 0.133 0.626 0.909 0.545 N 1.356 12 residues pruned to eliminate duplicates Z: 24 13.712 1.968 0.360 0.475 0.870 0.435 CB 1.261 24 residues pruned to eliminate duplicates Z: 29 17.760 1.872 0.386 0.528 0.893 0.607 CB 1.410 29 residues pruned to eliminate duplicates Z: 26 10.525 1.883 0.277 0.422 0.840 0.480 CB 1.130 26 residues pruned to eliminate duplicates Z: 18 14.474 1.870 0.547 0.542 0.824 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 28 17.427 1.884 0.537 0.548 0.926 0.630 CB 1.193 28 residues pruned to eliminate duplicates Z: 27 14.665 1.909 0.333 0.482 0.846 0.538 CB 1.360 27 residues pruned to eliminate duplicates Z: 27 18.268 1.894 0.543 0.512 0.962 0.462 CB 1.260 27 residues pruned to eliminate duplicates Z: 20 15.077 1.958 0.558 0.553 0.842 0.474 CB 1.279 20 residues pruned to eliminate duplicates Z: 26 14.787 1.877 0.371 0.505 0.920 0.480 CB 1.242 26 residues pruned to eliminate duplicates Z: 10 5.191 1.985 0.081 0.440 0.778 0.444 CB 1.104 10 residues pruned to eliminate duplicates Z: 28 15.007 1.932 0.307 0.532 0.852 0.593 CB 1.300 28 residues pruned to eliminate duplicates Z: 25 17.082 1.919 0.445 0.559 0.958 0.708 CB 1.239 25 residues pruned to eliminate duplicates Z: 27 15.172 1.916 0.400 0.510 0.885 0.577 CB 1.242 27 residues pruned to eliminate duplicates Z: 9 6.380 1.958 0.481 0.525 0.750 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 9 6.932 1.894 0.546 0.550 0.750 0.750 CB 1.063 9 residues pruned to eliminate duplicates Z: 17 9.517 1.855 0.436 0.471 0.812 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 11 11.871 1.760 0.702 0.726 1.000 0.900 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 7.825 1.961 0.210 0.363 1.000 0.667 N 1.274 10 residues pruned to eliminate duplicates Z: 10 9.039 1.941 0.494 0.339 1.000 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 5.575 1.906 0.084 0.391 0.875 0.250 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 6.677 1.951 0.434 0.352 0.833 0.333 N 1.373 7 residues pruned to eliminate duplicates Z: 11 5.861 1.933 0.263 0.277 0.800 0.300 CB 1.221 11 residues pruned to eliminate duplicates Z: 12 2.588 1.873 0.267 0.153 0.636 0.273 CB 0.791 12 residues pruned to eliminate duplicates Z: 12 4.562 1.802 0.102 0.279 0.909 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 11 21.633 2.290 0.510 0.700 0.900 0.500 CB 1.831 11 residues pruned to eliminate duplicates Z: 12 11.177 2.060 0.435 0.432 0.909 0.364 N 1.345 36 residues pruned to eliminate duplicates Z: 25 12.071 2.003 0.413 0.320 0.875 0.458 CB 1.214 25 residues pruned to eliminate duplicates Z: 9 12.784 2.256 0.736 0.640 0.750 0.625 N 1.350 9 residues pruned to eliminate duplicates Z: 13 21.598 2.281 0.615 0.685 1.000 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 13 18.030 2.267 0.678 0.697 0.917 0.583 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 15.988 2.271 0.374 0.697 1.000 0.583 CB 1.235 13 residues pruned to eliminate duplicates Z: 27 18.214 2.068 0.459 0.498 0.923 0.615 CB 1.285 39 residues pruned to eliminate duplicates Z: 12 10.022 2.197 0.686 0.364 0.727 0.273 CB 1.298 11 residues pruned to eliminate duplicates 387 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 6 E: 7 F: 38 G: 8 H: 16 I: 10 J: 10 K: 24 L: 17 M: 24 N: 18 O: 8 P: 8 Q: 9 R: 32 S: 27 T: 27 U: 20 V: 28 W: 27 CC for partial structure against native data = 19.61 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.542, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3337 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 695 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.490 2.073 0.209 0.465 0.800 0.400 CA 1.732 B: 17 23.092 2.007 0.502 0.899 1.000 0.938 CB 1.369 C: 6 12.157 1.958 0.612 0.749 1.000 0.800 CA 1.379 D: 16 12.059 1.926 0.563 0.496 0.800 0.467 CB 1.298 6 residues pruned to eliminate duplicates E: 19 6.935 1.856 0.273 0.298 0.833 0.556 CB 1.040 F: 10 12.919 2.052 0.625 0.833 0.889 0.667 CB 1.090 G: 8 7.746 1.724 0.120 0.852 1.000 0.857 CB 1.122 H: 12 6.033 2.016 -0.058 0.249 0.909 0.545 CB 1.408 I: 16 4.949 1.767 0.201 0.204 0.667 0.333 CB 1.284 J: 6 10.730 2.352 0.429 0.449 0.800 0.600 CA 1.881 10 residues pruned to eliminate duplicates K: 6 3.763 1.908 0.531 0.307 0.800 0.600 N 0.892 L: 12 4.860 1.684 0.194 0.520 0.909 0.455 CB 0.786 M: 24 8.002 1.956 0.195 0.405 0.739 0.478 CB 1.067 N: 8 11.343 1.937 0.083 0.764 1.000 0.714 O 1.617 O: 7 6.449 1.723 0.283 0.734 0.833 0.667 CB 1.159 P: 6 6.711 1.993 0.475 0.617 1.000 0.600 CB 0.915 Q: 15 15.483 2.044 0.212 0.877 1.000 0.857 CB 1.213 R: 13 22.663 1.976 0.690 0.815 1.000 0.667 N 1.490 13 residues pruned to eliminate duplicates S: 7 11.804 1.908 0.775 0.793 0.833 0.833 CB 1.320 T: 8 5.613 1.920 0.541 0.319 0.714 0.286 CB 1.226 8 residues pruned to eliminate duplicates U: 10 7.117 1.623 0.600 0.404 0.778 0.444 O 1.300 V: 19 20.488 2.069 0.404 0.535 0.944 0.722 CB 1.701 9 residues pruned to eliminate duplicates W: 12 3.746 1.691 0.045 0.517 1.000 0.727 CB 0.628 X: 19 17.671 2.047 0.491 0.477 0.889 0.556 CB 1.571 19 residues pruned to eliminate duplicates Y: 10 4.702 1.776 0.444 0.244 0.667 0.444 CB 1.232 Z: 9 4.704 1.693 0.238 0.443 0.750 0.625 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 6.098 1.740 0.057 0.754 1.000 0.600 O 1.182 6 residues pruned to eliminate duplicates Z: 21 24.215 1.954 0.531 0.880 1.000 0.700 CB 1.312 23 residues pruned to eliminate duplicates Z: 16 15.087 1.799 0.405 0.719 0.933 0.667 CB 1.355 16 residues pruned to eliminate duplicates Z: 12 12.943 1.806 0.346 0.869 1.000 0.636 CB 1.173 Z: 12 14.043 2.199 0.016 0.938 1.000 1.000 CB 1.318 12 residues pruned to eliminate duplicates Z: 14 19.330 2.304 0.319 0.694 0.923 0.538 CB 1.601 14 residues pruned to eliminate duplicates Z: 12 9.421 1.926 0.177 0.825 0.818 0.727 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 16.309 2.040 0.495 0.818 1.000 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 4.068 1.704 0.115 0.272 0.833 0.500 CB 1.359 Z: 10 9.181 1.520 0.703 0.659 0.889 0.556 N 1.147 10 residues pruned to eliminate duplicates Z: 10 15.187 2.097 0.519 0.714 0.889 0.556 CB 1.473 10 residues pruned to eliminate duplicates Z: 12 11.690 2.051 0.274 0.446 0.909 0.727 CB 1.569 18 residues pruned to eliminate duplicates Z: 15 14.983 1.841 0.422 0.855 1.000 0.786 CB 1.129 15 residues pruned to eliminate duplicates Z: 9 8.678 1.757 0.632 0.844 1.000 0.625 CB 0.796 Z: 8 4.819 1.805 0.240 0.550 0.857 0.714 CB 0.904 Z: 13 14.222 2.049 0.296 0.793 0.917 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 11 21.069 2.010 0.872 0.764 1.000 0.600 CB 1.402 10 residues pruned to eliminate duplicates Z: 13 5.103 1.728 -0.043 0.365 0.833 0.500 CB 1.236 Z: 7 7.371 1.847 0.208 0.757 0.833 0.667 CB 1.287 7 residues pruned to eliminate duplicates Z: 9 3.883 1.927 0.407 0.254 0.625 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 19 18.306 2.108 0.284 0.557 0.944 0.667 CB 1.597 20 residues pruned to eliminate duplicates Z: 6 4.670 1.699 0.262 0.389 0.800 0.600 CB 1.370 Z: 8 6.025 1.594 0.432 0.798 0.857 0.714 CB 0.897 Z: 26 15.775 2.040 0.391 0.396 0.800 0.480 CB 1.551 26 residues pruned to eliminate duplicates Z: 11 11.294 1.999 0.050 0.884 1.000 0.900 CB 1.229 10 residues pruned to eliminate duplicates Z: 11 9.523 1.702 0.342 0.765 0.900 0.600 N 1.158 Z: 8 4.728 1.589 0.049 0.603 0.857 0.714 CB 1.134 Z: 9 3.788 1.549 0.514 0.239 0.750 0.250 N 1.031 Z: 8 9.543 1.785 0.266 0.840 1.000 0.857 CB 1.192 11 residues pruned to eliminate duplicates Z: 6 6.215 1.748 0.830 0.879 1.000 1.000 CB 0.630 Z: 8 6.275 1.863 0.128 0.482 1.000 0.429 CB 1.150 7 1.457 1.277 0.428 0.244 0.667 0.667 CB 0.657 ? Z: 8 13.309 1.850 0.406 0.748 1.000 0.714 N 1.549 8 residues pruned to eliminate duplicates Z: 8 4.759 1.782 0.264 0.626 0.714 0.714 CB 0.993 Z: 6 5.190 1.923 0.341 0.300 0.800 0.400 N 1.407 Z: 8 3.918 1.587 0.436 0.406 0.857 0.571 CB 0.837 Z: 6 3.678 1.650 0.906 0.367 0.800 0.800 N 0.755 Z: 9 9.077 1.847 0.888 0.758 0.750 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 7 2.981 1.808 0.845 0.489 0.833 0.667 CB 0.443 Z: 11 8.776 1.945 0.470 0.293 0.800 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 21 10.712 1.956 0.523 0.403 0.750 0.400 CB 1.188 15 residues pruned to eliminate duplicates Z: 22 7.834 1.908 0.241 0.364 0.714 0.429 CB 1.170 Z: 9 9.349 2.199 0.069 0.724 0.750 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 8 7.848 1.781 0.613 0.390 0.857 0.429 N 1.353 Z: 8 2.444 1.841 0.148 0.295 0.571 0.429 CB 0.962 Z: 8 5.485 1.626 0.046 0.792 0.857 0.571 CB 1.100 Z: 16 14.370 1.799 0.349 0.858 1.000 0.867 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 3.315 1.759 0.539 0.282 0.714 0.286 CB 0.829 Z: 9 6.118 1.970 -0.216 0.889 1.000 1.000 CB 1.008 9 residues pruned to eliminate duplicates Z: 12 4.736 1.533 0.260 0.531 1.000 0.545 CB 0.717 Z: 7 9.831 1.784 0.409 0.790 1.000 1.000 O 1.239 7 residues pruned to eliminate duplicates Z: 6 7.288 1.946 0.227 0.657 1.000 0.400 N 1.180 Z: 9 6.529 1.592 0.386 0.852 1.000 0.875 CB 0.774 9 residues pruned to eliminate duplicates Z: 6 4.946 1.587 0.600 0.595 0.800 0.600 CB 0.994 6 1.129 1.616 -0.413 0.408 0.600 0.400 CB 0.976 ? Z: 11 12.476 1.798 0.521 0.679 0.900 0.600 CB 1.360 11 residues pruned to eliminate duplicates Z: 7 3.470 1.568 0.084 0.703 1.000 0.667 CB 0.693 Z: 7 6.009 1.578 0.410 0.811 0.833 0.500 N 1.009 3 residues pruned to eliminate duplicates Z: 9 6.494 1.501 0.526 0.642 0.750 0.500 CB 1.171 Z: 7 9.004 2.085 0.458 0.681 0.667 0.667 CB 1.536 7 residues pruned to eliminate duplicates 8 1.726 1.496 0.524 0.291 0.571 0.286 CB 0.633 ? Z: 11 11.585 1.986 0.331 0.757 0.800 0.700 CB 1.378 11 residues pruned to eliminate duplicates Z: 6 2.976 1.498 0.121 0.503 1.000 0.400 CB 0.790 Z: 11 4.839 1.519 0.436 0.613 0.900 0.700 CB 0.700 16 residues pruned to eliminate duplicates Z: 6 4.868 1.831 0.088 0.762 0.800 0.600 CB 1.083 12 residues pruned to eliminate duplicates Z: 6 7.744 1.900 0.485 0.846 0.800 0.800 CB 1.139 Z: 6 11.732 1.833 0.527 0.753 1.000 0.400 N 1.496 6 residues pruned to eliminate duplicates Z: 6 7.185 1.853 0.762 0.862 1.000 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 2.005 1.590 -0.235 0.416 0.800 0.200 N 1.007 Z: 29 10.301 2.069 0.178 0.393 0.786 0.536 CB 1.139 18 residues pruned to eliminate duplicates Z: 13 12.987 1.786 0.104 0.750 1.000 0.750 O 1.521 13 residues pruned to eliminate duplicates Z: 14 6.101 1.689 0.264 0.393 0.769 0.385 CB 1.154 Z: 8 7.729 1.841 0.622 0.665 0.857 0.429 CB 0.979 7 residues pruned to eliminate duplicates Z: 8 3.900 1.544 0.386 0.400 0.714 0.714 CB 1.071 Z: 11 17.734 1.998 0.485 0.862 1.000 0.500 CB 1.387 11 residues pruned to eliminate duplicates Z: 17 5.539 1.587 0.302 0.444 0.688 0.375 CB 1.032 15 residues pruned to eliminate duplicates Z: 9 5.844 1.682 0.452 0.495 0.875 0.625 CB 0.972 10 residues pruned to eliminate duplicates Z: 6 3.674 1.652 0.455 0.300 0.600 0.400 CB 1.424 Z: 9 6.698 1.659 0.334 0.523 0.875 0.625 CB 1.196 Z: 8 6.977 1.985 0.234 0.781 1.000 0.857 CB 0.841 Z: 10 12.136 1.836 0.352 0.803 0.889 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 6 4.421 1.646 0.094 0.444 1.000 0.600 CA 1.163 Z: 10 4.792 1.810 -0.020 0.449 0.889 0.444 N 1.067 7 residues pruned to eliminate duplicates 7 1.916 1.697 0.584 0.474 0.667 0.167 CB 0.448 ? Z: 6 5.926 1.868 0.527 0.813 0.800 0.600 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 4.011 1.545 0.314 0.458 0.800 0.800 CB 1.153 Z: 11 4.203 1.772 0.039 0.315 0.800 0.400 CB 1.107 11 residues pruned to eliminate duplicates Z: 9 6.838 1.817 0.641 0.423 0.875 0.625 CB 1.004 9 residues pruned to eliminate duplicates Z: 13 6.610 1.606 0.315 0.417 0.917 0.667 N 1.074 13 residues pruned to eliminate duplicates Z: 27 15.500 1.871 0.433 0.481 0.923 0.577 CB 1.252 19 residues pruned to eliminate duplicates Z: 8 3.694 1.761 0.276 0.275 0.714 0.429 CB 1.123 Z: 8 9.100 1.642 0.458 0.900 1.000 0.857 CB 1.026 Z: 8 7.361 1.956 0.084 0.580 0.857 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 7 7.088 1.734 0.412 0.272 1.000 0.500 O 1.532 Z: 8 4.632 1.638 0.007 0.705 1.000 1.000 CB 0.882 8 residues pruned to eliminate duplicates 6 1.798 1.542 0.183 0.299 1.000 0.400 CB 0.552 ? Z: 12 8.459 1.914 0.400 0.362 0.818 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 6 2.087 1.540 -0.284 0.673 0.800 0.800 CB 0.902 Z: 6 2.484 1.572 0.116 0.398 0.800 0.400 CB 0.881 7 1.526 1.307 -0.032 0.299 0.667 0.333 CB 0.924 ? Z: 8 5.386 1.830 0.120 0.372 0.857 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 20 7.681 1.630 0.208 0.523 0.842 0.526 CB 1.039 19 residues pruned to eliminate duplicates Z: 8 6.038 1.885 0.719 0.850 1.000 0.714 CB 0.522 4 residues pruned to eliminate duplicates Z: 6 4.037 1.728 0.119 0.799 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 15 6.894 1.655 0.260 0.368 0.786 0.429 N 1.296 15 residues pruned to eliminate duplicates Z: 7 5.866 1.695 -0.037 0.834 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates 6 1.812 1.418 0.298 0.143 0.600 0.400 O 1.142 ? Z: 9 8.293 1.565 0.499 0.760 0.875 0.625 N 1.134 9 residues pruned to eliminate duplicates Z: 17 6.555 1.757 0.322 0.341 0.750 0.312 CB 1.118 20 residues pruned to eliminate duplicates Z: 6 5.666 1.430 0.618 0.736 1.000 0.800 C 0.886 Z: 21 8.219 1.978 0.166 0.283 0.700 0.550 CB 1.454 25 residues pruned to eliminate duplicates Z: 12 11.014 1.809 0.501 0.721 0.909 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 7 5.080 1.717 0.353 0.400 0.833 0.500 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 4.588 1.747 0.602 0.237 0.667 0.333 CB 1.363 Z: 8 7.411 1.638 0.529 0.819 1.000 1.000 CB 0.848 8 residues pruned to eliminate duplicates Z: 6 3.054 1.447 0.226 0.703 0.800 0.800 CB 0.801 Z: 8 6.064 1.578 0.475 0.493 0.714 0.286 CA 1.388 8 residues pruned to eliminate duplicates 7 1.729 1.150 0.570 0.408 0.500 0.500 CB 0.861 ? Z: 11 7.306 1.663 0.274 0.548 1.000 0.700 N 1.041 11 residues pruned to eliminate duplicates Z: 9 2.160 1.703 0.047 0.226 0.750 0.500 CB 0.786 6 residues pruned to eliminate duplicates Z: 7 3.855 1.610 -0.064 0.577 1.000 0.333 N 0.969 6 residues pruned to eliminate duplicates Z: 8 4.401 1.769 0.251 0.584 0.714 0.571 CB 0.970 Z: 6 2.753 1.997 -0.091 0.351 1.000 0.600 CB 0.796 Z: 10 8.139 1.936 0.222 0.499 0.778 0.556 CB 1.475 10 residues pruned to eliminate duplicates Z: 20 12.868 2.004 0.416 0.373 0.842 0.579 CB 1.415 15 residues pruned to eliminate duplicates Z: 10 8.105 1.775 0.576 0.857 1.000 0.889 CB 0.712 7 residues pruned to eliminate duplicates Z: 6 5.276 1.204 0.663 0.832 1.000 0.600 N 0.885 Z: 6 3.469 1.606 0.408 0.129 1.000 0.200 CB 1.091 Z: 11 5.067 1.725 -0.047 0.568 0.900 0.300 CB 1.014 11 residues pruned to eliminate duplicates Z: 10 3.641 1.795 0.144 0.499 0.889 0.333 CB 0.665 12 residues pruned to eliminate duplicates 7 1.850 1.414 0.408 0.326 0.667 0.667 CB 0.689 ? Z: 7 2.287 1.669 0.346 0.232 0.833 0.333 CB 0.681 7 residues pruned to eliminate duplicates Z: 8 4.137 1.628 0.531 0.344 0.857 0.571 CB 0.868 Z: 10 7.879 2.018 0.188 0.781 0.889 0.778 CB 0.962 10 residues pruned to eliminate duplicates Z: 6 3.268 1.761 0.340 0.307 0.600 0.400 N 1.279 Z: 6 3.865 1.354 0.624 0.543 0.800 0.400 N 0.942 Z: 7 2.075 1.161 0.432 0.434 0.667 0.500 N 0.818 Z: 16 6.253 2.040 0.214 0.303 0.800 0.267 CB 1.015 22 residues pruned to eliminate duplicates Z: 6 3.724 1.569 0.172 0.566 0.800 0.600 CB 1.063 Z: 7 2.610 1.582 0.342 0.353 0.667 0.333 CB 0.882 Z: 12 6.157 1.741 0.618 0.323 0.909 0.636 CB 0.881 12 residues pruned to eliminate duplicates Z: 11 10.695 1.718 0.461 0.891 1.000 0.800 CB 0.969 Z: 6 2.557 1.342 0.562 0.297 0.800 0.400 N 0.855 Z: 6 4.004 1.701 0.340 0.300 0.800 0.600 CB 1.227 Z: 6 5.110 1.296 0.579 0.586 1.000 0.600 O 1.028 Z: 7 9.783 1.916 0.615 0.628 0.833 0.833 CB 1.373 Z: 15 4.308 1.523 0.555 0.166 0.643 0.429 CB 1.136 Z: 7 5.617 1.632 0.217 0.549 1.000 0.833 O 1.100 6 residues pruned to eliminate duplicates Z: 15 11.567 2.052 0.440 0.547 0.929 0.500 CB 1.076 21 residues pruned to eliminate duplicates Z: 44 14.719 1.931 0.277 0.343 0.837 0.442 CB 1.290 38 residues pruned to eliminate duplicates Z: 13 9.660 1.744 0.538 0.811 0.833 0.750 CB 0.951 13 residues pruned to eliminate duplicates Z: 9 8.544 2.157 0.281 0.350 0.750 0.500 N 1.715 Z: 21 15.154 1.947 0.384 0.477 0.850 0.400 CB 1.514 21 residues pruned to eliminate duplicates Z: 8 3.750 1.409 0.894 0.580 0.857 0.857 CB 0.574 Z: 9 4.479 1.940 -0.069 0.230 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 3.749 1.549 0.299 0.342 1.000 0.200 N 0.990 Z: 8 9.544 1.593 1.214 0.406 0.857 0.429 CB 1.317 Z: 6 2.223 1.704 0.201 0.262 0.600 0.200 N 1.063 Z: 10 3.432 1.527 0.007 0.543 0.778 0.333 CB 0.917 10 residues pruned to eliminate duplicates Z: 6 3.577 1.300 0.438 0.758 1.000 0.800 CB 0.681 Z: 6 3.550 1.659 0.209 0.651 1.000 0.400 CB 0.688 6 residues pruned to eliminate duplicates Z: 12 6.817 1.521 0.785 0.350 0.727 0.364 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 3.155 1.501 0.093 0.510 1.000 0.400 N 0.851 Z: 13 10.488 2.118 0.554 0.543 0.833 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 8 8.356 1.721 0.700 0.434 0.857 0.571 CB 1.348 Z: 6 3.727 1.316 0.514 0.607 0.800 0.800 CB 0.944 Z: 16 9.215 1.486 0.547 0.750 0.933 0.733 CB 0.887 12 residues pruned to eliminate duplicates Z: 6 2.957 1.348 0.429 0.584 0.800 0.400 C 0.792 Z: 6 3.255 1.439 0.637 0.295 1.000 0.600 CB 0.777 6 residues pruned to eliminate duplicates Z: 11 7.276 1.711 0.348 0.436 0.900 0.600 CB 1.183 10 residues pruned to eliminate duplicates Z: 8 2.111 1.817 -0.053 0.339 0.714 0.429 CB 0.773 Z: 9 2.920 1.091 0.769 0.218 0.875 0.500 N 0.852 Z: 6 3.412 1.644 0.440 0.738 1.000 0.400 CB 0.521 Z: 6 6.009 1.786 0.336 0.800 0.800 0.600 CB 1.082 5 residues pruned to eliminate duplicates Z: 21 8.823 1.948 0.207 0.336 0.800 0.450 CB 1.254 Z: 6 2.464 1.493 0.003 0.365 0.800 0.400 CB 1.064 Z: 16 18.432 1.967 0.305 0.876 1.000 0.800 CB 1.348 16 residues pruned to eliminate duplicates 6 1.643 1.567 0.036 0.294 0.800 0.600 CB 0.713 ? Z: 9 2.443 1.533 0.269 0.454 0.625 0.500 CB 0.744 Z: 7 4.890 1.806 0.329 0.183 0.833 0.500 CB 1.461 6 residues pruned to eliminate duplicates Z: 7 3.801 1.819 0.350 0.381 0.833 0.667 CB 0.860 7 residues pruned to eliminate duplicates Z: 8 3.881 1.371 0.694 0.326 0.714 0.429 CB 1.071 4 residues pruned to eliminate duplicates Z: 6 2.761 1.115 0.519 0.598 0.800 0.600 N 0.830 Z: 6 4.450 1.619 0.623 0.287 0.800 0.200 N 1.202 Using tripeptides from previous cycle as seeds Z: 10 5.306 1.618 0.412 0.441 0.667 0.444 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 9.983 1.968 0.157 0.831 1.000 1.000 N 1.473 9 residues pruned to eliminate duplicates Z: 7 4.482 1.774 0.372 0.390 0.667 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 11 9.389 1.883 0.468 0.747 1.000 0.600 CB 0.861 9 residues pruned to eliminate duplicates Z: 9 12.593 1.878 0.722 0.576 0.875 0.625 CB 1.462 19 residues pruned to eliminate duplicates Z: 10 10.472 1.608 0.471 0.719 1.000 0.778 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 3.869 1.482 0.207 0.278 1.000 0.333 O 1.135 7 residues pruned to eliminate duplicates Z: 10 3.304 1.589 0.476 0.189 0.778 0.222 CB 0.876 7 residues pruned to eliminate duplicates Z: 6 2.317 1.453 0.657 0.243 0.600 0.000 CB 0.965 6 residues pruned to eliminate duplicates Z: 9 3.855 1.678 0.621 0.303 0.500 0.375 O 1.247 9 residues pruned to eliminate duplicates Z: 8 4.239 1.707 0.566 0.313 0.571 0.286 O 1.290 8 residues pruned to eliminate duplicates Z: 9 3.815 1.516 0.335 0.351 0.750 0.500 O 1.044 9 residues pruned to eliminate duplicates Z: 7 8.309 1.752 0.385 0.516 1.000 0.500 CB 1.376 8 residues pruned to eliminate duplicates Z: 7 3.145 1.429 0.590 0.315 0.667 0.667 N 1.039 7 residues pruned to eliminate duplicates Z: 16 9.893 1.562 0.775 0.779 0.933 0.800 CB 0.772 Z: 10 9.223 1.818 0.836 0.761 1.000 0.556 CB 0.730 10 residues pruned to eliminate duplicates Z: 13 5.742 1.933 0.020 0.252 0.917 0.667 CB 1.218 13 residues pruned to eliminate duplicates Z: 33 15.357 1.995 0.350 0.451 0.875 0.594 CB 1.212 51 residues pruned to eliminate duplicates Z: 6 3.264 1.855 0.142 0.258 0.800 0.200 CB 1.137 6 residues pruned to eliminate duplicates Z: 18 5.827 1.889 0.194 0.230 0.824 0.706 CB 1.042 18 residues pruned to eliminate duplicates Z: 18 5.971 1.872 0.282 0.308 0.824 0.471 CB 0.907 18 residues pruned to eliminate duplicates Z: 14 5.997 1.770 0.123 0.447 0.923 0.538 CB 0.957 14 residues pruned to eliminate duplicates Z: 26 9.730 2.020 0.157 0.382 0.880 0.400 CB 1.072 26 residues pruned to eliminate duplicates Z: 21 8.300 1.923 0.183 0.471 0.750 0.450 CB 1.121 21 residues pruned to eliminate duplicates Z: 22 9.500 1.939 0.274 0.364 0.857 0.524 CB 1.133 22 residues pruned to eliminate duplicates Z: 23 11.438 1.996 0.196 0.487 0.864 0.500 CB 1.198 23 residues pruned to eliminate duplicates Z: 31 9.510 1.981 0.104 0.365 0.867 0.467 CB 1.059 31 residues pruned to eliminate duplicates Z: 39 12.424 1.911 0.202 0.351 0.842 0.474 CB 1.224 39 residues pruned to eliminate duplicates Z: 37 11.163 1.970 0.145 0.330 0.833 0.472 CB 1.193 37 residues pruned to eliminate duplicates Z: 17 9.326 2.057 0.267 0.451 0.812 0.688 CB 1.158 17 residues pruned to eliminate duplicates Z: 27 10.968 1.906 0.447 0.458 0.769 0.577 CB 1.059 27 residues pruned to eliminate duplicates Z: 17 8.470 2.021 0.156 0.471 0.812 0.500 CB 1.148 17 residues pruned to eliminate duplicates Z: 15 11.428 2.104 0.289 0.565 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 21 9.688 2.003 0.291 0.402 0.850 0.500 CB 1.093 21 residues pruned to eliminate duplicates Z: 34 13.736 2.037 0.246 0.420 0.818 0.515 CB 1.251 34 residues pruned to eliminate duplicates Z: 16 7.594 2.007 0.382 0.457 0.733 0.400 CB 1.008 16 residues pruned to eliminate duplicates Z: 10 5.528 1.931 0.669 0.367 0.667 0.333 CB 0.989 10 residues pruned to eliminate duplicates Z: 11 6.895 2.022 0.513 0.242 0.800 0.200 CB 1.201 11 residues pruned to eliminate duplicates Z: 18 11.415 1.997 0.408 0.434 0.882 0.235 CB 1.195 18 residues pruned to eliminate duplicates Z: 19 8.069 1.924 0.170 0.303 0.833 0.167 CB 1.263 19 residues pruned to eliminate duplicates Z: 16 9.217 1.993 0.308 0.435 0.800 0.400 CB 1.221 16 residues pruned to eliminate duplicates Z: 30 11.120 1.847 0.316 0.416 0.862 0.517 CB 1.076 30 residues pruned to eliminate duplicates Z: 10 6.961 1.688 0.262 0.643 0.889 0.889 CB 1.072 14 residues pruned to eliminate duplicates Z: 7 5.484 1.631 0.317 0.434 1.000 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 5.233 1.776 -0.007 0.609 1.000 1.000 CB 1.197 6 residues pruned to eliminate duplicates Z: 10 9.276 1.635 0.373 0.721 0.889 0.778 CB 1.269 10 residues pruned to eliminate duplicates Z: 8 20.030 1.878 1.020 0.842 1.000 0.714 CB 1.487 9 residues pruned to eliminate duplicates Z: 15 22.843 2.113 0.407 0.925 0.929 0.929 CB 1.551 15 residues pruned to eliminate duplicates Z: 16 22.437 2.072 0.372 0.839 1.000 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 22 17.314 1.960 0.412 0.607 0.905 0.571 N 1.363 31 residues pruned to eliminate duplicates Z: 14 22.112 1.983 0.827 0.851 1.000 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 15 24.089 2.053 0.495 0.818 1.000 0.643 CB 1.591 15 residues pruned to eliminate duplicates Z: 11 15.125 2.151 0.290 0.744 1.000 0.800 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 16.454 2.130 0.574 0.825 0.875 0.625 N 1.497 9 residues pruned to eliminate duplicates Z: 12 16.540 2.018 0.819 0.664 0.818 0.455 CB 1.426 12 residues pruned to eliminate duplicates Z: 10 12.488 2.093 0.450 0.728 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 9 19.541 2.184 0.481 0.709 1.000 0.375 CB 1.766 9 residues pruned to eliminate duplicates Z: 13 19.520 2.044 0.617 0.640 1.000 0.500 CB 1.495 13 residues pruned to eliminate duplicates Z: 12 18.336 2.097 0.602 0.662 0.909 0.636 CB 1.558 12 residues pruned to eliminate duplicates Z: 12 21.022 2.134 0.737 0.693 0.909 0.545 N 1.576 12 residues pruned to eliminate duplicates Z: 7 5.487 1.741 0.048 0.415 1.000 0.500 CB 1.341 13 residues pruned to eliminate duplicates Z: 8 4.810 1.482 0.416 0.562 0.714 0.429 CB 1.143 11 residues pruned to eliminate duplicates Z: 7 4.536 1.819 0.331 0.367 0.667 0.333 N 1.323 7 residues pruned to eliminate duplicates Z: 8 3.256 1.899 0.157 0.131 0.714 0.143 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 3.006 1.942 0.170 0.131 0.556 0.111 CB 1.259 10 residues pruned to eliminate duplicates Z: 14 4.329 1.845 0.252 0.130 0.615 0.077 CB 1.340 14 residues pruned to eliminate duplicates Z: 8 11.237 1.877 0.296 0.724 1.000 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 8 10.991 1.949 0.249 0.810 1.000 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 9.493 1.947 0.286 0.799 1.000 0.833 CB 1.192 7 residues pruned to eliminate duplicates Z: 10 6.155 1.773 0.495 0.414 0.778 0.333 CB 1.089 13 residues pruned to eliminate duplicates Z: 8 3.798 1.633 -0.006 0.576 0.857 0.286 CB 0.959 8 residues pruned to eliminate duplicates Z: 10 8.695 1.793 0.678 0.509 0.889 0.556 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 9.444 1.859 0.516 0.476 0.900 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 22 18.359 2.058 0.159 0.824 1.000 0.762 CB 1.269 21 residues pruned to eliminate duplicates Z: 15 16.300 2.105 0.204 0.759 1.000 0.643 CB 1.365 15 residues pruned to eliminate duplicates Z: 12 16.661 1.839 0.508 0.769 0.909 0.455 N 1.570 12 residues pruned to eliminate duplicates Z: 21 20.118 2.161 0.271 0.818 0.950 0.600 CB 1.309 21 residues pruned to eliminate duplicates Z: 16 17.467 2.083 0.291 0.712 0.933 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 21 23.654 1.993 0.341 0.896 1.000 0.800 CB 1.418 21 residues pruned to eliminate duplicates Z: 22 22.283 2.101 0.372 0.827 0.952 0.762 CB 1.335 22 residues pruned to eliminate duplicates Z: 21 8.841 1.794 0.127 0.546 0.850 0.600 CB 1.100 21 residues pruned to eliminate duplicates Z: 15 14.951 2.119 0.282 0.796 0.929 0.643 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 11.697 1.929 0.318 0.729 0.833 0.500 CB 1.296 13 residues pruned to eliminate duplicates Z: 10 7.830 2.111 0.001 0.746 0.778 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 13 17.187 2.084 0.500 0.735 0.917 0.583 N 1.402 13 residues pruned to eliminate duplicates Z: 11 17.047 2.035 0.822 0.793 1.000 0.800 CB 1.125 11 residues pruned to eliminate duplicates Z: 15 18.131 2.071 0.495 0.855 1.000 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 15 21.507 2.131 0.665 0.830 0.929 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 19 23.234 2.083 0.566 0.856 0.944 0.556 CB 1.311 19 residues pruned to eliminate duplicates Z: 7 5.976 2.114 -0.055 0.779 0.833 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 10.114 2.074 0.407 0.770 1.000 0.833 CB 1.114 7 residues pruned to eliminate duplicates Z: 15 23.365 2.008 0.666 0.870 1.000 0.643 CB 1.362 15 residues pruned to eliminate duplicates Z: 16 22.648 2.002 0.919 0.806 0.933 0.667 CB 1.249 16 residues pruned to eliminate duplicates Z: 12 8.814 1.815 0.725 0.443 0.818 0.455 CB 1.100 6 residues pruned to eliminate duplicates Z: 8 7.668 1.768 0.857 0.620 0.857 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 9 14.459 2.040 0.700 0.683 0.875 0.750 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 10.742 1.869 0.548 0.795 1.000 0.875 CB 1.014 9 residues pruned to eliminate duplicates Z: 11 12.936 1.900 0.751 0.628 0.900 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 7 7.288 1.930 0.055 0.819 1.000 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 7 12.147 1.956 0.319 0.821 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 10 5.983 1.954 0.914 0.551 0.778 0.333 CB 0.652 10 residues pruned to eliminate duplicates Z: 13 7.719 1.749 0.433 0.432 0.917 0.750 CB 1.041 8 residues pruned to eliminate duplicates Z: 10 10.066 1.955 0.530 0.700 1.000 0.556 CB 0.935 10 residues pruned to eliminate duplicates Z: 6 2.837 1.816 -0.005 0.377 0.800 0.400 CB 1.001 4 residues pruned to eliminate duplicates Z: 12 8.139 1.630 0.466 0.630 0.909 0.545 CB 1.000 12 residues pruned to eliminate duplicates Z: 16 8.340 1.901 0.580 0.447 0.800 0.467 CB 0.947 15 residues pruned to eliminate duplicates Z: 13 10.638 1.824 0.203 0.818 1.000 0.750 CB 1.062 13 residues pruned to eliminate duplicates Z: 13 9.849 1.674 0.502 0.715 0.917 0.583 CB 1.015 13 residues pruned to eliminate duplicates Z: 8 6.858 1.752 0.617 0.562 1.000 0.429 CB 0.861 8 residues pruned to eliminate duplicates Z: 14 9.378 1.753 0.194 0.721 0.923 0.846 CB 1.103 14 residues pruned to eliminate duplicates Z: 13 11.694 1.793 0.316 0.836 0.917 0.917 CB 1.169 13 residues pruned to eliminate duplicates Z: 12 8.241 1.749 0.392 0.681 0.818 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 8 5.186 1.805 0.113 0.509 0.714 0.429 CB 1.354 8 residues pruned to eliminate duplicates Z: 9 4.052 1.653 0.785 0.464 0.750 0.250 CB 0.672 9 residues pruned to eliminate duplicates Z: 8 6.414 1.768 0.428 0.563 0.714 0.429 N 1.264 8 residues pruned to eliminate duplicates Z: 10 6.901 1.771 0.413 0.509 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 6.618 1.730 0.156 0.648 0.750 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 8 9.881 1.816 0.356 0.661 1.000 0.429 CB 1.306 8 residues pruned to eliminate duplicates Z: 21 13.597 1.767 0.342 0.606 0.900 0.450 CB 1.289 20 residues pruned to eliminate duplicates Z: 14 10.357 1.763 0.299 0.792 0.923 0.308 CB 1.053 14 residues pruned to eliminate duplicates Z: 13 6.775 1.762 0.357 0.415 0.750 0.250 N 1.191 11 residues pruned to eliminate duplicates Z: 14 11.225 1.805 0.182 0.675 1.000 0.308 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 7.474 1.739 0.404 0.371 0.769 0.154 N 1.266 14 residues pruned to eliminate duplicates Z: 9 7.572 1.925 0.077 0.570 1.000 0.250 CB 1.207 12 residues pruned to eliminate duplicates Z: 19 9.176 1.651 0.252 0.788 0.889 0.444 CB 0.913 19 residues pruned to eliminate duplicates Z: 12 6.636 1.710 0.251 0.451 0.909 0.364 N 1.081 10 residues pruned to eliminate duplicates Z: 13 11.862 1.792 0.546 0.808 0.917 0.917 CB 1.031 13 residues pruned to eliminate duplicates Z: 14 11.165 1.790 0.473 0.802 0.923 0.615 CB 0.977 14 residues pruned to eliminate duplicates Z: 13 8.139 1.668 0.442 0.832 0.750 0.667 CB 0.978 13 residues pruned to eliminate duplicates Z: 9 5.863 2.020 0.186 0.756 0.750 0.750 CB 0.918 9 residues pruned to eliminate duplicates Z: 9 8.633 2.057 0.369 0.675 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 14 8.970 1.835 0.178 0.621 0.846 0.308 CB 1.213 14 residues pruned to eliminate duplicates Z: 13 11.102 1.926 0.519 0.790 0.750 0.417 CB 1.132 13 residues pruned to eliminate duplicates Z: 10 6.803 1.996 0.560 0.631 0.778 0.222 CB 0.827 10 residues pruned to eliminate duplicates Z: 14 7.726 1.798 0.341 0.558 0.769 0.154 CB 1.092 14 residues pruned to eliminate duplicates Z: 13 10.706 1.802 0.598 0.751 0.833 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 19 13.376 1.728 0.560 0.696 0.833 0.444 CB 1.173 18 residues pruned to eliminate duplicates Z: 16 12.358 1.768 0.563 0.816 0.800 0.667 CB 1.096 16 residues pruned to eliminate duplicates Z: 14 16.669 1.892 0.512 0.829 1.000 0.769 CB 1.216 16 residues pruned to eliminate duplicates Z: 15 17.148 1.854 0.646 0.822 0.929 0.500 CB 1.224 14 residues pruned to eliminate duplicates Z: 17 15.871 1.781 0.591 0.836 0.938 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 17 15.304 1.790 0.666 0.780 0.875 0.562 CB 1.146 17 residues pruned to eliminate duplicates Z: 7 7.591 1.717 0.456 0.650 1.000 0.667 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 7.587 1.675 0.342 0.744 0.857 0.429 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 5.374 1.692 0.254 0.776 0.800 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 13 7.328 1.541 0.560 0.571 0.750 0.083 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 10.365 1.704 0.581 0.757 1.000 0.571 CB 1.157 9 residues pruned to eliminate duplicates Z: 8 10.938 1.713 0.614 0.752 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 7.219 1.927 0.712 0.652 0.571 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 8 8.656 1.893 0.335 0.730 0.857 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 7.035 1.958 0.151 0.582 0.833 0.333 CB 1.413 7 residues pruned to eliminate duplicates Z: 9 6.927 1.859 0.343 0.575 0.875 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 8 11.639 1.850 0.605 0.743 1.000 0.714 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 6.001 1.859 0.446 0.616 0.600 0.600 N 1.491 6 residues pruned to eliminate duplicates Z: 8 4.157 1.549 0.668 0.747 0.857 0.857 CB 0.569 8 residues pruned to eliminate duplicates Z: 6 5.479 1.616 0.269 0.617 1.000 0.800 CB 1.070 5 residues pruned to eliminate duplicates Z: 6 5.151 1.657 0.492 0.756 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 9 4.746 1.546 0.394 0.622 0.750 0.125 CB 0.925 9 residues pruned to eliminate duplicates Z: 12 6.861 1.895 0.134 0.510 0.818 0.273 CB 1.165 11 residues pruned to eliminate duplicates Z: 11 13.167 2.022 0.358 0.831 1.000 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 12.492 2.011 0.356 0.798 1.000 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 13 11.851 1.869 0.609 0.724 0.917 0.500 CB 1.015 13 residues pruned to eliminate duplicates Z: 11 7.255 1.761 0.552 0.550 0.800 0.200 N 0.999 11 residues pruned to eliminate duplicates Z: 11 9.016 2.024 0.366 0.703 0.800 0.400 CB 1.072 11 residues pruned to eliminate duplicates Z: 11 4.775 1.747 0.374 0.461 0.900 0.400 CB 0.728 11 residues pruned to eliminate duplicates Z: 10 4.503 1.874 0.134 0.502 0.667 0.333 CB 1.058 10 residues pruned to eliminate duplicates Z: 10 5.890 1.881 0.382 0.665 0.667 0.444 CB 0.972 10 residues pruned to eliminate duplicates Z: 28 18.416 2.090 0.394 0.548 0.815 0.556 CB 1.425 29 residues pruned to eliminate duplicates Z: 8 7.078 2.075 0.381 0.348 0.714 0.571 CA 1.542 8 residues pruned to eliminate duplicates Z: 21 16.898 2.055 0.449 0.527 0.850 0.600 CB 1.453 21 residues pruned to eliminate duplicates Z: 19 15.653 2.118 0.338 0.525 0.778 0.556 CB 1.633 19 residues pruned to eliminate duplicates Z: 18 20.282 2.164 0.441 0.572 0.941 0.765 CB 1.564 18 residues pruned to eliminate duplicates Z: 18 20.148 2.164 0.490 0.601 0.824 0.765 CB 1.671 18 residues pruned to eliminate duplicates Z: 9 12.744 2.076 0.715 0.515 0.875 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 29 17.656 2.067 0.382 0.518 0.821 0.607 CB 1.397 29 residues pruned to eliminate duplicates Z: 22 15.113 1.914 0.264 0.535 0.857 0.524 CB 1.536 22 residues pruned to eliminate duplicates Z: 20 13.769 2.059 0.168 0.488 0.895 0.474 CB 1.487 20 residues pruned to eliminate duplicates Z: 17 19.131 2.218 0.271 0.627 0.875 0.562 CB 1.721 17 residues pruned to eliminate duplicates Z: 18 17.046 2.187 0.342 0.551 0.824 0.588 CB 1.627 18 residues pruned to eliminate duplicates Z: 19 17.024 2.078 0.265 0.548 0.889 0.722 CB 1.640 19 residues pruned to eliminate duplicates Z: 18 16.168 2.146 0.294 0.559 0.824 0.647 CB 1.620 18 residues pruned to eliminate duplicates Z: 19 15.012 2.114 0.261 0.515 0.889 0.500 CB 1.472 19 residues pruned to eliminate duplicates Z: 20 17.209 2.107 0.417 0.500 0.895 0.526 CB 1.479 20 residues pruned to eliminate duplicates Z: 25 15.786 2.006 0.550 0.459 0.833 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 12 6.928 1.780 0.377 0.427 0.818 0.364 N 1.124 11 residues pruned to eliminate duplicates Z: 6 6.234 1.800 0.277 0.402 1.000 0.400 N 1.345 6 residues pruned to eliminate duplicates Z: 11 8.064 1.825 0.288 0.440 0.900 0.300 CB 1.282 11 residues pruned to eliminate duplicates Z: 7 2.875 1.500 0.042 0.355 0.833 0.333 O 1.053 7 residues pruned to eliminate duplicates Z: 9 2.636 1.703 0.247 0.062 0.625 0.250 N 1.248 7 residues pruned to eliminate duplicates Z: 9 3.295 1.756 -0.067 0.151 0.875 0.375 CB 1.250 10 residues pruned to eliminate duplicates Z: 6 5.133 1.741 0.433 0.280 1.000 0.600 CA 1.179 7 residues pruned to eliminate duplicates Z: 10 5.754 1.586 0.067 0.617 0.889 0.556 CB 1.141 16 residues pruned to eliminate duplicates Z: 10 4.382 1.667 0.292 0.558 0.778 0.222 CB 0.824 12 residues pruned to eliminate duplicates Z: 6 2.846 1.657 0.144 0.386 0.800 0.400 N 0.947 6 residues pruned to eliminate duplicates Z: 11 3.875 1.618 0.106 0.563 0.800 0.700 N 0.805 11 residues pruned to eliminate duplicates Z: 11 4.101 1.583 0.167 0.490 0.800 0.500 N 0.887 9 residues pruned to eliminate duplicates Z: 7 6.708 1.731 0.486 0.638 0.833 0.167 N 1.123 7 residues pruned to eliminate duplicates Z: 14 7.512 1.725 0.252 0.608 0.846 0.308 CB 1.029 15 residues pruned to eliminate duplicates Z: 10 5.523 1.697 0.165 0.551 0.778 0.222 N 1.139 10 residues pruned to eliminate duplicates Z: 15 6.280 1.631 0.244 0.490 0.786 0.357 CB 1.064 15 residues pruned to eliminate duplicates Z: 10 8.900 1.681 0.537 0.722 0.889 0.444 CB 1.057 10 residues pruned to eliminate duplicates Z: 7 3.174 1.679 0.294 0.239 0.667 0.000 N 1.210 Z: 16 7.261 1.695 0.232 0.327 0.867 0.333 CB 1.252 21 residues pruned to eliminate duplicates Z: 6 3.699 1.382 0.627 0.466 0.800 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 3.195 1.733 0.208 0.247 0.750 0.375 CB 0.964 9 residues pruned to eliminate duplicates Z: 14 5.802 1.748 0.280 0.258 0.923 0.385 CB 1.028 14 residues pruned to eliminate duplicates Z: 8 4.402 1.651 0.264 0.411 0.857 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 17 7.512 1.981 0.303 0.335 0.750 0.188 CB 1.162 26 residues pruned to eliminate duplicates Z: 17 4.742 1.813 0.398 0.160 0.625 0.188 CB 1.133 17 residues pruned to eliminate duplicates Z: 21 10.263 2.001 0.279 0.364 0.800 0.450 CB 1.297 21 residues pruned to eliminate duplicates Z: 25 9.271 1.837 0.355 0.309 0.750 0.333 CB 1.252 25 residues pruned to eliminate duplicates Z: 20 10.070 2.072 0.247 0.334 0.842 0.526 CB 1.273 20 residues pruned to eliminate duplicates Z: 22 10.958 2.002 0.301 0.325 0.810 0.381 CB 1.375 22 residues pruned to eliminate duplicates Z: 23 11.391 1.973 0.386 0.379 0.818 0.455 CB 1.235 23 residues pruned to eliminate duplicates Z: 22 10.772 2.000 0.312 0.319 0.810 0.429 CB 1.351 22 residues pruned to eliminate duplicates Z: 20 10.129 1.983 0.236 0.343 0.842 0.526 CB 1.335 20 residues pruned to eliminate duplicates Z: 19 7.415 1.849 0.234 0.350 0.833 0.444 CB 1.081 33 residues pruned to eliminate duplicates Z: 7 4.331 1.715 0.177 0.425 1.000 0.500 CB 0.947 Z: 7 4.139 1.923 0.003 0.315 0.833 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 10 11.531 2.168 0.244 0.356 1.000 0.778 CB 1.664 17 residues pruned to eliminate duplicates Z: 9 3.882 1.468 0.302 0.428 0.625 0.500 O 1.238 9 residues pruned to eliminate duplicates Z: 11 9.630 2.118 0.206 0.341 0.900 0.700 CB 1.576 11 residues pruned to eliminate duplicates Z: 27 18.188 1.867 0.467 0.570 0.923 0.654 CB 1.318 27 residues pruned to eliminate duplicates Z: 12 12.862 1.898 0.207 0.693 1.000 0.818 N 1.418 12 residues pruned to eliminate duplicates Z: 14 12.066 1.785 0.236 0.606 1.000 0.615 N 1.372 14 residues pruned to eliminate duplicates Z: 25 13.075 1.845 0.362 0.543 0.833 0.667 CB 1.222 27 residues pruned to eliminate duplicates Z: 9 11.740 1.875 0.244 0.796 1.000 0.875 N 1.372 9 residues pruned to eliminate duplicates Z: 21 13.979 1.763 0.458 0.551 0.950 0.600 N 1.219 15 residues pruned to eliminate duplicates Z: 9 12.671 1.857 0.244 0.801 1.000 0.875 N 1.491 9 residues pruned to eliminate duplicates Z: 22 12.572 1.895 0.365 0.511 0.810 0.476 CB 1.295 22 residues pruned to eliminate duplicates Z: 22 11.756 1.688 0.618 0.507 0.810 0.571 N 1.153 22 residues pruned to eliminate duplicates Z: 22 12.954 1.834 0.411 0.573 0.857 0.524 CB 1.188 22 residues pruned to eliminate duplicates Z: 26 12.186 1.774 0.430 0.396 0.880 0.440 CB 1.218 22 residues pruned to eliminate duplicates Z: 12 11.285 1.768 0.254 0.698 1.000 0.818 N 1.280 12 residues pruned to eliminate duplicates Z: 22 14.569 1.857 0.438 0.544 0.905 0.619 CB 1.260 22 residues pruned to eliminate duplicates Z: 15 5.942 1.821 0.421 0.430 0.643 0.286 CB 1.027 15 residues pruned to eliminate duplicates Z: 27 12.184 1.805 0.310 0.568 0.846 0.577 CB 1.118 27 residues pruned to eliminate duplicates Z: 15 8.530 1.916 0.281 0.482 0.857 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 19 7.429 1.880 0.208 0.415 0.889 0.278 CB 0.948 19 residues pruned to eliminate duplicates Z: 22 13.663 1.847 0.476 0.567 0.857 0.429 CB 1.197 22 residues pruned to eliminate duplicates Z: 22 13.252 1.890 0.383 0.537 0.905 0.476 CB 1.179 22 residues pruned to eliminate duplicates Z: 16 8.933 1.888 0.276 0.539 0.867 0.600 CB 1.064 16 residues pruned to eliminate duplicates Z: 27 14.597 1.822 0.410 0.601 0.885 0.500 CB 1.144 27 residues pruned to eliminate duplicates Z: 25 14.335 1.906 0.517 0.543 0.833 0.667 CB 1.164 25 residues pruned to eliminate duplicates Z: 20 9.956 1.834 0.396 0.495 0.842 0.579 CB 1.064 20 residues pruned to eliminate duplicates Z: 14 7.537 1.961 0.407 0.521 0.846 0.538 CB 0.877 14 residues pruned to eliminate duplicates Z: 25 7.077 1.691 0.462 0.345 0.708 0.625 CB 0.976 25 residues pruned to eliminate duplicates Z: 9 6.213 1.908 0.156 0.395 1.000 0.625 N 1.113 9 residues pruned to eliminate duplicates Z: 16 4.747 1.724 0.151 0.238 0.867 0.333 CB 0.966 13 residues pruned to eliminate duplicates Z: 11 4.843 1.863 0.061 0.406 0.800 0.200 N 1.069 11 residues pruned to eliminate duplicates Z: 9 5.744 1.961 -0.028 0.398 1.000 0.250 N 1.187 9 residues pruned to eliminate duplicates Z: 21 8.484 1.872 0.358 0.331 0.850 0.400 CB 1.056 19 residues pruned to eliminate duplicates Z: 10 4.547 1.928 0.032 0.265 0.889 0.556 N 1.120 10 residues pruned to eliminate duplicates Z: 10 5.871 1.899 0.209 0.340 0.889 0.556 N 1.142 13 residues pruned to eliminate duplicates Z: 9 5.095 1.916 0.161 0.298 1.000 0.375 N 1.015 9 residues pruned to eliminate duplicates Z: 10 5.634 1.934 0.012 0.360 1.000 0.556 N 1.116 10 residues pruned to eliminate duplicates Z: 7 10.393 2.050 0.416 0.388 1.000 0.667 CB 1.646 7 residues pruned to eliminate duplicates Z: 6 8.522 2.007 0.444 0.391 1.000 0.600 CB 1.476 6 residues pruned to eliminate duplicates Z: 14 18.430 2.246 0.465 0.684 1.000 0.385 CB 1.312 14 residues pruned to eliminate duplicates Z: 10 8.256 2.127 1.051 0.393 0.667 0.222 CB 1.060 Z: 12 26.037 2.293 0.773 0.729 0.909 0.545 CB 1.728 22 residues pruned to eliminate duplicates Z: 12 8.768 1.954 0.456 0.530 0.727 0.545 N 1.241 12 residues pruned to eliminate duplicates Z: 15 11.584 2.011 0.540 0.415 0.857 0.500 CB 1.275 15 residues pruned to eliminate duplicates Z: 14 21.081 2.279 0.634 0.700 0.923 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 10 15.859 2.088 0.979 0.777 0.778 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 14 22.918 2.290 0.722 0.674 0.923 0.615 CB 1.486 14 residues pruned to eliminate duplicates Z: 13 16.979 2.306 0.458 0.682 0.917 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 15 16.945 2.200 0.710 0.614 0.857 0.571 CB 1.261 14 residues pruned to eliminate duplicates Z: 10 17.181 2.250 0.791 0.680 0.778 0.667 CB 1.548 10 residues pruned to eliminate duplicates Z: 11 7.475 2.154 0.427 0.297 0.800 0.300 N 1.206 11 residues pruned to eliminate duplicates 399 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 6 D: 13 E: 7 F: 16 G: 17 H: 10 I: 10 J: 11 K: 28 L: 17 M: 24 N: 18 O: 13 P: 9 Q: 32 R: 19 S: 7 T: 25 U: 20 V: 27 W: 17 X: 27 Y: 9 CC for partial structure against native data = 20.08 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.535, Connect. = 0.697 for dens.mod. cycle 1 = 0.301, Contrast = 0.614, Connect. = 0.720 for dens.mod. cycle 2 = 0.301, Contrast = 0.686, Connect. = 0.751 for dens.mod. cycle 3 = 0.301, Contrast = 0.689, Connect. = 0.756 for dens.mod. cycle 4 = 0.301, Contrast = 0.693, Connect. = 0.759 for dens.mod. cycle 5 = 0.301, Contrast = 0.693, Connect. = 0.761 for dens.mod. cycle 6 = 0.301, Contrast = 0.694, Connect. = 0.764 for dens.mod. cycle 7 = 0.301, Contrast = 0.693, Connect. = 0.765 for dens.mod. cycle 8 = 0.301, Contrast = 0.692, Connect. = 0.767 for dens.mod. cycle 9 = 0.301, Contrast = 0.691, Connect. = 0.767 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.42 - 4.30 - 3.75 - 3.41 - 3.16 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.653 0.736 0.731 0.677 0.668 0.647 0.604 0.556 0.531 0.501 0.779 0.875 0.878 0.817 0.818 0.796 0.757 0.695 0.668 0.628 N 4229 4253 4302 4186 4366 4083 4248 4515 4067 4039 Estimated mean FOM = 0.631 Pseudo-free CC = 65.31 % Best trace (cycle 1 with CC 24.14%) was saved as ./1vm8-2.5-parrot-mrncs/1vm8-2.5-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 22.7 - FFTs and peak-searches 97.2 - Sphere of influence 2.9 - Rest of density modification 0.0 - Alpha-helix search 5750.1 - Tripeptide search 24484.2 - Chain tracing 0.0 - NCS analysis 187.1 - B-value refinement for trace 0.9 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 05:49:17 Total time: 30546.80 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 514.39 Used memory is bytes: 72895976