null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:28:31 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-hancs/1vm8-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.ins Phases from ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.phi Native data from ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.hkl Listing output to ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.lst Phases output to ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 42288 Reflections read from file ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.phi 42288 Reflections read from file ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.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 = 0.440, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3128 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 838 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.485 1.832 0.850 0.793 1.000 0.875 CB 1.249 B: 16 15.529 1.806 0.621 0.879 1.000 0.800 CB 0.993 9 residues pruned to eliminate duplicates C: 6 2.770 1.548 0.372 0.347 0.600 0.400 N 1.148 D: 8 5.582 1.611 0.104 0.691 0.857 0.571 CB 1.162 E: 14 12.561 1.841 0.851 0.472 0.769 0.692 CB 1.367 F: 9 12.553 1.747 0.806 0.629 1.000 0.625 CB 1.246 G: 7 18.165 1.942 0.704 0.870 1.000 0.667 O 1.635 7 residues pruned to eliminate duplicates H: 23 21.045 1.889 0.888 0.481 0.909 0.636 CB 1.411 14 residues pruned to eliminate duplicates I: 18 17.210 1.620 0.784 0.847 0.765 0.706 CB 1.402 J: 7 9.246 1.615 0.425 0.743 1.000 0.500 N 1.320 K: 6 5.557 1.741 0.906 0.486 0.800 0.400 CB 0.949 L: 6 2.371 1.573 0.353 0.671 0.600 0.400 CB 0.709 M: 18 9.307 1.669 0.563 0.418 0.824 0.529 CB 1.145 12 residues pruned to eliminate duplicates N: 6 6.503 1.798 0.392 0.501 0.800 0.800 N 1.450 O: 9 10.714 1.786 0.677 0.907 0.875 0.750 CB 1.028 9 residues pruned to eliminate duplicates P: 15 9.053 1.770 0.583 0.533 0.857 0.571 CB 0.976 8 residues pruned to eliminate duplicates Q: 13 10.784 1.566 0.601 0.758 0.917 0.750 O 1.076 10 residues pruned to eliminate duplicates R: 8 10.752 1.626 0.863 0.832 1.000 0.857 O 1.008 S: 10 6.893 1.498 1.157 0.437 0.778 0.556 CB 0.976 T: 7 4.976 1.673 0.479 0.366 1.000 0.667 CB 0.948 U: 15 12.351 1.784 0.747 0.588 0.857 0.714 CB 1.135 11 residues pruned to eliminate duplicates V: 10 9.039 1.685 0.648 0.799 1.000 0.778 CB 0.835 W: 11 2.524 1.490 0.199 0.253 0.600 0.300 CB 0.988 X: 9 4.590 1.543 0.355 0.526 0.875 0.250 CB 0.865 Y: 24 8.956 1.666 0.372 0.374 0.783 0.348 CB 1.194 8 residues pruned to eliminate duplicates Z: 18 20.040 1.671 0.737 0.895 1.000 0.529 CB 1.201 21 residues pruned to eliminate duplicates Z: 6 3.660 1.473 0.450 0.411 0.800 0.400 O 1.051 Z: 21 18.681 1.727 1.025 0.454 0.950 0.550 CB 1.319 13 residues pruned to eliminate duplicates Z: 10 7.612 1.383 0.472 0.848 0.889 0.778 CB 1.041 7 residues pruned to eliminate duplicates 6 1.780 1.456 -0.209 0.379 0.800 0.600 CB 0.983 ? Z: 6 4.722 1.849 0.140 0.335 1.000 0.400 CB 1.200 Z: 19 17.965 1.675 0.713 0.873 1.000 0.944 CB 1.075 17 residues pruned to eliminate duplicates 6 1.532 1.485 0.274 0.773 0.600 0.600 CB 0.474 ? Z: 9 6.448 1.522 0.242 0.888 1.000 0.875 CB 0.869 6 residues pruned to eliminate duplicates Z: 14 12.074 1.553 0.630 0.844 1.000 0.692 CB 0.984 Z: 7 5.552 1.426 0.500 0.819 1.000 1.000 CB 0.803 Z: 6 2.727 1.516 0.114 0.469 0.800 0.600 N 0.931 Z: 6 4.057 1.281 0.799 0.449 0.800 0.400 N 1.037 Z: 14 14.192 1.497 1.160 0.778 0.769 0.385 N 1.239 14 residues pruned to eliminate duplicates Z: 11 8.270 1.719 0.484 0.524 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 6.146 1.546 0.574 0.404 0.857 0.857 CB 1.232 Z: 10 4.570 1.572 0.065 0.673 0.889 0.667 CB 0.873 Z: 20 12.789 1.902 0.739 0.397 0.737 0.526 CB 1.342 20 residues pruned to eliminate duplicates 6 1.523 1.363 0.309 0.364 0.400 0.200 N 1.104 ? Z: 10 16.122 1.662 0.837 0.921 1.000 1.000 O 1.239 8 residues pruned to eliminate duplicates Z: 14 20.192 1.657 0.840 0.811 1.000 0.769 CA 1.401 11 residues pruned to eliminate duplicates Z: 16 11.157 1.716 0.668 0.479 0.800 0.533 CB 1.285 16 residues pruned to eliminate duplicates Z: 6 3.385 1.459 1.192 0.308 0.600 0.400 CB 0.977 Z: 11 3.571 1.639 0.149 0.324 0.700 0.300 CB 1.040 5 residues pruned to eliminate duplicates Z: 6 4.039 1.700 0.548 0.551 0.800 0.400 CB 0.817 6 residues pruned to eliminate duplicates Z: 11 7.174 1.615 0.552 0.423 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 13 7.227 1.680 0.461 0.314 0.833 0.583 CB 1.254 Z: 7 3.020 1.472 0.186 0.323 0.833 0.333 CB 1.029 Z: 7 3.709 1.425 0.216 0.496 0.833 0.333 N 1.052 Z: 13 11.436 1.571 0.624 0.835 0.917 0.417 CB 1.057 Z: 15 10.103 1.565 0.793 0.852 0.929 0.571 CB 0.766 11 residues pruned to eliminate duplicates Z: 28 14.174 1.758 0.778 0.329 0.778 0.481 N 1.354 28 residues pruned to eliminate duplicates Z: 13 11.112 1.601 0.932 0.880 0.917 0.833 CB 0.820 9 residues pruned to eliminate duplicates Z: 7 2.140 1.422 0.186 0.311 0.667 0.500 CB 0.958 Z: 11 4.321 1.487 0.191 0.291 0.800 0.400 O 1.219 Z: 6 5.075 1.535 0.050 0.611 1.000 0.800 N 1.267 Z: 8 14.138 1.698 0.911 0.875 1.000 0.857 N 1.197 8 residues pruned to eliminate duplicates Z: 6 4.218 1.551 0.695 0.471 0.800 0.600 CB 0.924 Z: 7 5.833 1.622 0.506 0.453 1.000 0.833 CB 1.023 Z: 7 4.313 1.629 0.073 0.537 0.833 0.333 CB 1.166 Z: 22 9.543 1.662 0.617 0.377 0.810 0.524 CB 1.092 13 residues pruned to eliminate duplicates Z: 8 4.834 1.443 0.397 0.381 0.857 0.571 CB 1.200 Z: 14 8.227 1.497 1.098 0.830 0.923 0.538 CB 0.592 19 residues pruned to eliminate duplicates Z: 6 4.794 1.640 0.855 0.568 0.600 0.400 CB 1.100 Z: 6 3.289 1.486 0.477 0.492 1.000 0.400 CB 0.675 Z: 8 4.407 1.631 0.423 0.367 0.857 0.571 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 5.727 1.701 0.350 0.664 1.000 0.333 CB 0.874 7 residues pruned to eliminate duplicates Z: 21 19.601 1.561 0.789 0.899 0.900 0.550 CB 1.246 21 residues pruned to eliminate duplicates Z: 10 9.033 1.574 0.511 0.826 0.889 0.667 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 2.911 1.708 0.215 0.674 0.600 0.400 CB 0.891 Z: 9 3.175 1.271 0.125 0.495 0.875 0.750 CB 0.902 Z: 10 9.199 1.456 0.541 0.822 1.000 0.667 CB 1.033 Z: 8 3.848 1.460 0.704 0.345 0.857 0.429 CB 0.807 Z: 11 11.591 1.651 0.669 0.683 0.900 0.700 CB 1.250 8 residues pruned to eliminate duplicates Z: 6 2.018 1.575 0.225 0.450 0.800 0.800 CB 0.615 Z: 7 4.379 1.583 0.004 0.571 1.000 0.833 N 1.050 Z: 14 4.434 1.485 0.213 0.368 0.769 0.308 CB 1.022 Z: 6 3.894 1.362 0.845 0.740 0.600 0.400 N 0.931 Z: 7 3.107 1.684 0.158 0.381 0.667 0.500 CB 1.107 Z: 7 5.770 1.406 0.951 0.892 1.000 1.000 CB 0.617 Z: 8 3.492 1.419 0.089 0.508 0.714 0.571 CB 1.187 Z: 6 8.903 1.519 0.911 0.571 1.000 0.800 O 1.281 Z: 12 3.698 1.555 0.400 0.267 0.545 0.182 N 1.225 12 residues pruned to eliminate duplicates Z: 7 3.701 1.299 0.668 0.383 0.833 0.500 CB 0.948 Z: 10 6.311 1.683 0.475 0.368 1.000 0.889 CB 0.976 Z: 23 17.637 1.755 0.913 0.495 0.909 0.545 CB 1.238 23 residues pruned to eliminate duplicates Z: 6 4.732 1.505 0.843 0.876 1.000 1.000 CB 0.554 6 residues pruned to eliminate duplicates Z: 9 2.043 1.670 0.156 0.225 0.375 0.375 O 1.376 5 residues pruned to eliminate duplicates Z: 7 7.698 1.645 0.870 0.720 0.833 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 2.059 1.542 -0.006 0.349 0.571 0.286 CB 1.046 Z: 9 5.805 1.407 0.321 0.534 0.875 0.750 O 1.220 8 residues pruned to eliminate duplicates Z: 7 4.232 1.485 0.737 0.814 0.833 0.333 CB 0.612 Z: 9 4.336 1.496 0.476 0.603 0.750 0.375 CB 0.839 Z: 8 4.917 1.631 0.161 0.446 0.857 0.429 O 1.211 Z: 6 3.171 1.284 0.314 0.376 1.000 0.600 N 0.959 Z: 12 9.557 1.797 0.666 0.541 0.909 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 7 12.209 1.808 0.542 0.786 1.000 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 6 5.060 1.591 0.720 0.455 0.800 0.600 CB 1.082 Z: 7 5.389 1.388 0.731 0.817 1.000 0.667 CB 0.695 7 residues pruned to eliminate duplicates Z: 12 5.533 1.640 0.081 0.530 0.909 0.727 CB 1.004 Z: 7 2.588 1.195 0.569 0.696 0.500 0.333 O 0.942 Z: 14 19.744 1.607 1.118 0.887 0.923 0.538 CB 1.256 15 residues pruned to eliminate duplicates Z: 10 4.435 1.646 -0.049 0.494 0.778 0.444 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 4.366 1.606 0.345 0.358 0.714 0.286 CB 1.247 Z: 12 10.122 1.400 0.665 0.753 1.000 0.636 O 1.045 12 residues pruned to eliminate duplicates Z: 11 2.511 1.407 0.342 0.332 0.600 0.400 CB 0.842 11 residues pruned to eliminate duplicates Z: 6 2.774 1.284 0.253 0.359 0.800 0.800 CB 1.122 Z: 6 2.203 1.485 0.210 0.512 0.600 0.400 CB 0.903 11 residues pruned to eliminate duplicates Z: 6 4.126 1.672 0.195 0.375 0.800 0.600 CB 1.320 11 residues pruned to eliminate duplicates Z: 10 12.135 1.606 0.661 0.791 0.889 0.778 CB 1.322 10 residues pruned to eliminate duplicates Z: 15 6.639 1.734 0.266 0.417 0.786 0.571 CB 1.122 10 residues pruned to eliminate duplicates Z: 9 2.840 1.545 0.147 0.376 0.625 0.500 CB 1.035 8 residues pruned to eliminate duplicates Z: 6 5.148 1.637 0.179 0.655 1.000 0.600 CB 1.033 Z: 15 19.077 1.658 0.733 0.879 0.929 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 12 5.676 1.623 0.124 0.462 0.909 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 6 6.080 1.515 0.647 0.824 1.000 0.800 CB 0.823 6 residues pruned to eliminate duplicates Z: 7 2.564 1.595 0.480 0.227 0.667 0.500 CB 0.915 Z: 8 2.864 1.567 0.700 0.302 0.571 0.429 CB 0.887 8 residues pruned to eliminate duplicates Z: 6 6.346 1.663 0.517 0.706 1.000 0.800 CB 0.933 6 1.594 1.382 -0.228 0.424 0.800 0.400 CB 0.904 ? Z: 18 11.929 1.582 0.459 0.808 1.000 0.824 CB 0.958 18 residues pruned to eliminate duplicates Z: 6 4.845 1.626 0.363 0.590 1.000 0.800 CB 0.897 Z: 14 4.167 1.601 0.509 0.307 0.538 0.385 CB 1.100 14 residues pruned to eliminate duplicates Z: 13 9.545 1.769 0.538 0.525 0.833 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 6 3.040 1.272 0.055 0.476 1.000 0.800 CB 1.038 Z: 9 2.507 1.452 0.411 0.256 0.750 0.625 CB 0.763 Z: 8 8.940 1.757 0.805 0.793 0.714 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 4.722 1.398 0.462 0.816 1.000 0.857 CB 0.663 6 1.581 1.185 0.814 0.293 0.600 0.400 O 0.691 ? Z: 7 4.862 1.358 0.460 0.495 1.000 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 6 3.407 1.302 0.337 0.656 0.800 0.400 CB 0.946 Z: 6 3.625 1.301 0.699 0.460 0.800 0.600 N 0.955 Z: 10 7.869 1.686 0.483 0.596 0.889 0.889 CB 1.077 10 residues pruned to eliminate duplicates Z: 17 11.151 1.677 0.953 0.576 0.750 0.375 CB 1.054 17 residues pruned to eliminate duplicates Z: 12 4.385 1.399 0.071 0.474 1.000 0.455 CB 0.906 8 residues pruned to eliminate duplicates Z: 9 7.515 1.533 0.781 0.737 0.750 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 9 5.462 1.554 0.434 0.750 1.000 0.500 CB 0.693 Z: 8 3.455 1.565 0.433 0.213 0.857 0.571 CB 0.952 Z: 16 17.076 1.946 0.690 0.478 0.867 0.800 CB 1.581 16 residues pruned to eliminate duplicates Z: 7 4.122 1.542 0.539 0.393 0.667 0.333 N 1.191 Z: 6 5.193 1.434 0.953 0.651 0.600 0.000 O 1.202 6 residues pruned to eliminate duplicates Z: 8 2.897 1.311 0.804 0.304 0.714 0.571 CB 0.806 Z: 7 3.632 1.511 0.181 0.378 0.833 0.167 CB 1.135 Z: 15 8.554 1.606 0.752 0.486 0.857 0.571 CB 0.962 9 residues pruned to eliminate duplicates Z: 7 3.371 1.663 -0.173 0.730 1.000 0.500 CB 0.813 7 residues pruned to eliminate duplicates Z: 7 3.268 1.707 0.062 0.365 0.667 0.333 N 1.276 7 residues pruned to eliminate duplicates Z: 10 3.318 1.733 0.105 0.278 0.778 0.444 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 3.457 1.545 0.596 0.275 0.714 0.429 CB 0.957 6 1.971 1.436 0.630 0.225 0.600 0.600 CB 0.866 ? Z: 10 4.821 1.351 0.705 0.741 0.667 0.333 CB 0.844 Z: 7 2.383 1.550 0.267 0.341 0.667 0.500 CB 0.883 6 1.363 1.238 0.045 0.312 0.800 0.600 N 0.726 ? Z: 6 2.659 1.211 0.355 0.449 0.800 0.400 CB 0.955 Z: 12 5.927 1.755 0.375 0.300 1.000 0.545 CB 0.925 Z: 7 5.298 1.410 0.362 0.802 1.000 0.833 N 0.864 Z: 12 6.138 1.642 0.675 0.348 0.727 0.273 CB 1.092 Z: 6 2.783 1.372 0.517 0.315 1.000 0.600 CB 0.734 Z: 16 8.418 1.723 0.413 0.325 0.867 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 3.142 1.566 0.212 0.527 0.857 0.571 CB 0.711 6 residues pruned to eliminate duplicates Z: 6 3.326 1.284 0.361 0.582 1.000 0.600 N 0.787 Z: 9 2.770 1.579 0.509 0.450 0.875 0.625 CB 0.494 Z: 8 3.435 1.328 0.535 0.273 0.714 0.571 CB 1.154 Z: 10 10.155 1.651 0.877 0.672 0.778 0.444 O 1.198 10 residues pruned to eliminate duplicates Z: 9 11.568 1.668 0.460 0.904 1.000 1.000 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 2.877 1.427 0.210 0.324 0.714 0.286 CB 1.070 Z: 6 2.597 1.243 0.029 0.764 0.800 0.600 N 0.898 Z: 7 4.088 1.811 0.183 0.105 0.833 0.333 N 1.546 7 residues pruned to eliminate duplicates Z: 8 2.941 1.552 0.276 0.452 0.857 0.429 CB 0.688 Z: 8 2.783 1.314 0.677 0.225 0.714 0.429 O 0.921 Z: 22 18.811 1.884 0.703 0.433 0.905 0.667 CB 1.515 22 residues pruned to eliminate duplicates Z: 11 5.364 1.497 0.506 0.451 0.900 0.600 CB 0.880 Z: 12 7.293 1.561 0.689 0.429 0.727 0.273 CB 1.235 12 residues pruned to eliminate duplicates Z: 6 2.343 1.388 0.271 0.390 0.800 0.400 O 0.834 6 residues pruned to eliminate duplicates Z: 7 2.622 1.281 0.322 0.303 0.833 0.500 N 0.944 6 residues pruned to eliminate duplicates Z: 10 4.953 1.592 0.705 0.235 0.778 0.222 CB 1.064 7 residues pruned to eliminate duplicates Z: 8 2.247 1.254 0.190 0.440 1.000 0.286 CB 0.606 Z: 7 2.579 1.414 0.165 0.266 0.833 0.500 CB 1.001 Z: 7 2.324 1.398 -0.033 0.280 0.833 0.500 CB 1.080 Z: 6 5.314 1.564 0.327 0.486 1.000 0.800 CB 1.161 Z: 6 3.771 1.417 0.055 0.626 0.800 0.600 C 1.252 Z: 6 2.240 1.206 0.031 0.497 0.800 0.600 CB 1.010 Z: 8 3.648 1.351 0.752 0.437 0.857 0.857 CB 0.725 Z: 10 7.910 1.550 0.965 0.706 0.889 0.556 CB 0.808 6 1.934 1.332 0.617 0.303 0.600 0.400 O 0.834 ? Z: 9 3.873 1.505 0.156 0.455 0.875 0.500 CB 0.942 Z: 6 9.749 1.536 0.588 0.778 1.000 0.400 CB 1.399 5 residues pruned to eliminate duplicates Z: 11 8.148 1.482 0.600 0.759 0.900 0.700 CB 0.959 10 residues pruned to eliminate duplicates Z: 6 2.216 1.435 0.474 0.296 0.600 0.400 CB 0.981 5 residues pruned to eliminate duplicates Z: 17 6.378 1.685 0.366 0.346 1.000 0.625 CB 0.819 18 residues pruned to eliminate duplicates Z: 9 3.731 1.608 0.012 0.336 0.875 0.625 CB 1.109 Z: 11 8.690 1.470 0.484 0.847 1.000 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 6 3.972 1.540 0.466 0.733 0.600 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 10 2.183 1.520 0.402 0.147 0.778 0.333 CB 0.679 12 residues pruned to eliminate duplicates Z: 17 7.665 1.590 0.265 0.483 0.812 0.500 N 1.193 16 residues pruned to eliminate duplicates Z: 8 2.262 1.437 0.836 0.285 0.571 0.429 CB 0.723 Z: 6 2.912 1.373 0.220 0.588 1.000 0.400 CB 0.715 7 1.807 1.272 0.039 0.274 0.667 0.333 CB 1.082 ? Z: 10 4.715 1.562 0.240 0.430 0.778 0.556 N 1.122 Z: 7 3.320 1.392 0.740 0.369 0.667 0.500 CB 0.966 Z: 7 3.790 1.387 0.495 0.262 0.833 0.500 O 1.174 6 1.516 1.445 -0.047 0.297 0.600 0.400 CB 1.029 ? Z: 11 5.325 1.395 0.633 0.468 0.800 0.400 CB 0.954 Z: 7 2.870 1.168 0.412 0.336 1.000 0.500 CB 0.850 Z: 18 5.205 1.627 0.396 0.220 0.588 0.294 CB 1.312 18 residues pruned to eliminate duplicates Z: 9 2.823 1.199 0.512 0.630 0.750 0.625 CB 0.650 7 residues pruned to eliminate duplicates Z: 11 11.217 1.530 0.384 0.921 1.000 0.900 O 1.178 Z: 11 9.449 1.513 0.905 0.527 0.900 0.700 CB 1.122 6 residues pruned to eliminate duplicates Z: 7 2.368 1.538 -0.173 0.275 0.833 0.833 CB 1.177 Z: 13 5.162 1.617 0.494 0.477 0.750 0.500 CB 0.842 Z: 9 4.534 1.361 0.582 0.370 0.875 0.500 N 0.978 10 residues pruned to eliminate duplicates Z: 8 9.689 1.677 0.494 0.812 1.000 0.714 CB 1.114 Z: 10 4.927 1.482 0.354 0.404 0.778 0.667 O 1.164 Z: 9 6.192 1.468 0.816 0.761 0.875 0.375 CB 0.744 Z: 17 11.272 1.583 0.618 0.911 0.938 0.938 CB 0.832 17 residues pruned to eliminate duplicates Z: 8 4.821 1.497 0.515 0.745 0.857 0.429 CB 0.753 Z: 8 5.257 1.516 0.350 0.363 0.857 0.429 O 1.311 Z: 7 4.181 1.643 0.465 0.330 0.667 0.667 O 1.282 7 residues pruned to eliminate duplicates Z: 7 5.401 1.217 0.671 0.804 0.833 0.500 N 0.998 Z: 10 6.726 1.520 0.542 0.384 0.889 0.444 CB 1.218 6 1.309 1.233 0.081 0.632 0.800 0.400 CB 0.486 ? Z: 15 10.734 1.529 0.594 0.784 0.929 0.643 CB 0.987 15 residues pruned to eliminate duplicates Z: 7 5.936 1.624 0.533 0.546 1.000 0.667 CB 0.931 Z: 7 2.014 1.271 0.367 0.243 0.667 0.667 O 0.956 Z: 10 4.123 1.641 0.454 0.311 0.778 0.667 CB 0.913 6 residues pruned to eliminate duplicates Z: 13 3.890 1.395 0.155 0.319 0.750 0.333 N 1.135 Z: 8 2.117 1.307 0.566 0.284 0.714 0.571 CB 0.698 Z: 6 2.581 1.265 -0.117 0.588 1.000 0.600 N 0.949 Z: 7 5.170 1.581 0.256 0.804 1.000 0.833 CB 0.815 Z: 6 3.108 1.159 0.468 0.455 1.000 0.800 CB 0.856 Z: 13 8.501 1.598 0.858 0.470 0.750 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 9 5.757 1.315 0.317 0.722 1.000 0.500 O 0.961 8 residues pruned to eliminate duplicates Z: 11 3.002 1.245 0.672 0.247 0.700 0.300 N 0.871 502 residues left after pruning, divided into chains as follows: A: 19 B: 14 C: 7 D: 6 E: 6 F: 12 G: 6 H: 14 I: 6 J: 10 K: 6 L: 7 M: 9 N: 26 O: 8 P: 26 Q: 29 R: 21 S: 6 T: 6 U: 16 V: 8 W: 7 X: 6 Y: 10 Z: 15 Z: 18 Z: 11 Z: 30 Z: 8 Z: 11 Z: 6 Z: 8 Z: 8 Z: 19 Z: 9 Z: 6 Z: 10 Z: 14 Z: 8 Z: 30 CC for partial structure against native data = 22.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.712, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.718, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.718, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3054 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 757 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.336 1.731 0.204 0.790 1.000 0.600 CB 1.221 B: 20 20.433 1.961 0.809 0.627 0.895 0.579 CB 1.310 C: 19 21.272 1.993 0.455 0.853 1.000 0.833 CB 1.278 D: 22 31.733 1.920 0.780 0.880 1.000 0.619 CB 1.468 E: 22 33.684 1.937 0.866 0.892 1.000 0.667 CB 1.461 22 residues pruned to eliminate duplicates F: 17 25.123 2.088 0.839 0.877 0.938 0.688 CB 1.267 18 residues pruned to eliminate duplicates G: 8 8.288 2.034 0.527 0.646 0.857 0.857 CB 1.027 H: 7 9.011 1.818 0.740 0.496 1.000 0.667 CB 1.168 I: 14 16.537 1.788 0.804 0.879 1.000 0.846 CB 1.031 J: 13 14.762 1.873 0.767 0.787 0.917 0.750 CB 1.092 14 residues pruned to eliminate duplicates K: 10 7.355 1.844 0.549 0.510 0.778 0.333 CB 1.093 L: 25 7.158 1.834 0.461 0.277 0.583 0.292 CB 1.204 M: 6 10.351 1.796 0.389 0.752 1.000 0.600 CA 1.482 6 residues pruned to eliminate duplicates N: 12 5.977 1.778 0.564 0.362 0.818 0.364 CB 0.918 O: 8 9.652 1.765 0.877 0.573 0.857 0.571 CB 1.198 P: 17 26.204 2.025 0.665 0.885 0.938 0.812 CB 1.497 19 residues pruned to eliminate duplicates Q: 23 27.603 2.032 0.753 0.874 1.000 0.727 CB 1.202 R: 18 24.841 2.055 0.644 0.867 1.000 0.941 CB 1.305 16 residues pruned to eliminate duplicates S: 15 16.045 1.828 0.778 0.864 1.000 0.786 CB 0.967 13 residues pruned to eliminate duplicates T: 13 20.065 2.039 0.668 0.905 1.000 1.000 CB 1.212 14 residues pruned to eliminate duplicates U: 22 26.812 1.875 0.674 0.890 1.000 0.571 CB 1.340 22 residues pruned to eliminate duplicates V: 23 8.668 1.822 0.449 0.322 0.773 0.500 CB 1.102 27 residues pruned to eliminate duplicates W: 8 16.675 1.892 0.932 0.799 1.000 0.714 CB 1.328 X: 12 24.717 1.872 0.924 0.834 1.000 0.818 CB 1.552 12 residues pruned to eliminate duplicates Y: 18 18.683 1.981 0.648 0.811 0.882 0.529 CB 1.199 17 residues pruned to eliminate duplicates Z: 18 10.238 1.979 0.328 0.449 0.824 0.471 CB 1.210 19 residues pruned to eliminate duplicates Z: 15 15.382 2.069 0.638 0.554 0.857 0.500 CB 1.343 Z: 8 2.915 1.605 0.725 0.214 0.571 0.571 O 0.975 Z: 14 16.522 1.812 0.552 0.807 1.000 0.538 CB 1.247 Z: 23 30.439 1.901 0.652 0.873 0.955 0.727 CB 1.577 23 residues pruned to eliminate duplicates Z: 15 28.686 1.914 1.037 0.857 1.000 0.786 CB 1.449 15 residues pruned to eliminate duplicates Z: 21 17.799 1.941 0.663 0.590 0.850 0.600 CB 1.330 21 residues pruned to eliminate duplicates Z: 10 11.208 1.609 0.535 0.880 1.000 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 4.612 1.776 0.325 0.289 0.714 0.429 N 1.315 Z: 28 8.072 1.598 0.404 0.329 0.815 0.407 CB 1.025 Z: 11 7.496 1.768 0.376 0.599 1.000 0.500 CB 0.887 Z: 25 14.277 1.819 0.504 0.497 0.833 0.417 CB 1.281 15 residues pruned to eliminate duplicates Z: 23 33.852 1.873 0.877 0.902 0.955 0.682 CB 1.534 23 residues pruned to eliminate duplicates Z: 17 13.952 1.964 0.498 0.548 0.812 0.625 CB 1.392 17 residues pruned to eliminate duplicates Z: 9 4.674 1.938 0.141 0.382 1.000 0.500 CB 0.847 7 residues pruned to eliminate duplicates Z: 10 17.394 1.945 0.537 0.810 1.000 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 13 11.474 1.917 0.714 0.558 0.667 0.500 CB 1.429 Z: 12 13.764 1.871 0.456 0.529 1.000 0.909 CB 1.480 Z: 23 12.183 1.756 0.347 0.561 0.909 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 4.588 1.598 0.368 0.307 0.875 0.375 CB 1.051 Z: 7 8.875 1.838 0.867 0.403 1.000 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 23 25.512 1.976 0.645 0.898 0.955 0.818 CB 1.254 23 residues pruned to eliminate duplicates Z: 18 19.459 1.974 0.499 0.848 0.941 0.882 CB 1.257 18 residues pruned to eliminate duplicates Z: 16 9.779 1.820 0.362 0.448 0.867 0.400 CB 1.240 Z: 16 17.494 2.100 0.478 0.646 0.867 0.667 CB 1.465 24 residues pruned to eliminate duplicates Z: 8 9.087 1.820 0.731 0.427 0.857 0.714 N 1.371 8 residues pruned to eliminate duplicates Z: 9 18.063 1.878 0.596 0.879 1.000 1.000 CA 1.546 15 residues pruned to eliminate duplicates Z: 24 26.005 1.900 0.913 0.901 0.913 0.739 CB 1.166 24 residues pruned to eliminate duplicates Z: 16 5.639 1.699 0.315 0.309 0.733 0.400 CB 1.099 16 residues pruned to eliminate duplicates Z: 10 9.126 1.908 0.421 0.549 0.778 0.667 CB 1.375 12 residues pruned to eliminate duplicates Z: 23 34.152 1.884 0.915 0.888 1.000 0.727 CB 1.454 22 residues pruned to eliminate duplicates Z: 30 24.798 1.917 0.693 0.708 1.000 0.655 CB 1.175 21 residues pruned to eliminate duplicates Z: 7 3.851 1.857 -0.180 0.498 0.833 0.500 CB 1.240 Z: 10 19.023 1.908 0.695 0.787 1.000 0.556 CB 1.524 9 residues pruned to eliminate duplicates Z: 6 6.109 1.670 0.260 0.802 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 7.797 1.732 0.587 0.820 1.000 1.000 CB 0.961 Z: 21 8.680 1.875 0.307 0.348 0.750 0.300 CB 1.246 21 residues pruned to eliminate duplicates Z: 7 6.055 1.774 0.286 0.489 0.833 0.333 CB 1.314 7 residues pruned to eliminate duplicates Z: 11 5.507 1.758 0.202 0.513 1.000 0.800 CB 0.813 11 residues pruned to eliminate duplicates Z: 9 10.967 1.870 0.408 0.706 0.750 0.500 CB 1.629 Z: 6 4.295 1.796 -0.141 0.652 1.000 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 27 28.599 2.005 0.844 0.704 1.000 0.692 CB 1.260 27 residues pruned to eliminate duplicates Z: 16 25.721 1.815 0.854 0.843 1.000 0.800 CB 1.469 15 residues pruned to eliminate duplicates Z: 6 5.634 1.570 0.472 0.666 0.800 0.600 O 1.169 6 residues pruned to eliminate duplicates Z: 22 21.618 1.994 0.605 0.861 1.000 0.762 CB 1.084 22 residues pruned to eliminate duplicates Z: 36 20.924 1.888 0.681 0.616 0.886 0.543 CB 1.128 34 residues pruned to eliminate duplicates Z: 6 5.215 1.982 0.864 0.854 1.000 0.600 CB 0.466 Z: 10 17.105 1.730 0.798 0.870 0.889 0.889 N 1.505 10 residues pruned to eliminate duplicates Z: 22 28.792 1.868 0.551 0.899 1.000 0.810 CB 1.550 22 residues pruned to eliminate duplicates Z: 15 16.430 1.868 0.562 0.850 0.929 0.786 CB 1.200 15 residues pruned to eliminate duplicates Z: 21 18.456 1.859 0.244 0.800 1.000 0.750 CB 1.373 21 residues pruned to eliminate duplicates Z: 9 8.442 1.656 0.546 0.802 0.875 0.250 CB 1.023 9 residues pruned to eliminate duplicates Z: 47 27.050 1.998 0.666 0.497 0.891 0.522 CB 1.349 39 residues pruned to eliminate duplicates Z: 6 9.191 1.766 0.906 0.795 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 11 13.598 1.834 1.070 0.871 1.000 0.700 CB 0.826 11 residues pruned to eliminate duplicates Z: 12 15.427 1.636 0.989 0.761 1.000 0.727 CB 1.133 9 residues pruned to eliminate duplicates Z: 16 5.819 1.700 0.133 0.378 0.867 0.467 CB 1.025 16 residues pruned to eliminate duplicates Z: 6 4.345 1.345 0.293 0.647 1.000 0.600 CA 0.974 Z: 6 5.685 1.805 0.567 0.480 0.800 0.600 CB 1.146 Z: 6 3.642 1.699 0.504 0.548 0.800 0.800 CB 0.760 Z: 10 14.863 1.778 0.731 0.897 1.000 0.778 CB 1.152 Z: 9 9.661 1.772 0.312 0.801 1.000 0.500 CB 1.130 Z: 12 7.653 1.775 0.682 0.895 1.000 0.909 CB 0.554 Z: 7 6.448 1.859 0.402 0.698 0.833 0.500 CB 1.012 Z: 7 3.938 1.696 0.167 0.464 0.833 0.333 CB 1.011 8 residues pruned to eliminate duplicates Z: 20 17.341 1.946 0.489 0.659 0.895 0.737 CB 1.324 17 residues pruned to eliminate duplicates Z: 12 10.200 1.837 0.741 0.746 0.636 0.364 CB 1.213 22 residues pruned to eliminate duplicates Z: 7 9.175 1.485 0.947 0.812 0.833 0.500 N 1.184 7 residues pruned to eliminate duplicates Z: 7 6.590 1.876 -0.035 0.442 1.000 0.333 CB 1.578 Z: 9 6.087 1.942 0.264 0.295 1.000 0.750 CB 1.103 9 residues pruned to eliminate duplicates Z: 8 2.704 1.494 0.438 0.246 0.714 0.429 N 0.893 8 residues pruned to eliminate duplicates Z: 16 7.723 1.756 0.366 0.421 0.867 0.467 CB 1.041 16 residues pruned to eliminate duplicates Z: 12 9.143 1.869 0.355 0.463 0.909 0.727 CB 1.243 12 residues pruned to eliminate duplicates Z: 8 4.396 1.782 0.532 0.455 0.714 0.714 CB 0.892 5 residues pruned to eliminate duplicates Z: 7 6.949 1.630 0.229 0.825 1.000 0.667 CB 1.068 Z: 7 3.166 1.589 0.642 0.810 0.833 0.500 CB 0.454 Z: 7 2.392 1.476 0.098 0.338 0.667 0.333 N 1.078 Z: 22 24.807 1.816 0.953 0.871 0.857 0.429 N 1.299 22 residues pruned to eliminate duplicates Z: 21 21.839 1.984 0.480 0.886 1.000 0.850 CB 1.200 21 residues pruned to eliminate duplicates Z: 21 12.960 1.538 0.638 0.843 0.950 0.850 CB 0.902 10 residues pruned to eliminate duplicates Z: 6 2.447 1.381 0.118 0.299 0.800 0.600 C 1.108 Z: 19 25.840 2.002 0.556 0.838 1.000 0.778 CB 1.462 21 residues pruned to eliminate duplicates Z: 7 3.190 1.981 -0.365 0.379 1.000 0.833 CB 1.176 7 residues pruned to eliminate duplicates 8 1.589 1.589 0.008 0.212 0.429 0.286 CB 1.228 ? Z: 18 22.538 1.620 0.997 0.813 0.941 0.529 N 1.367 18 residues pruned to eliminate duplicates Z: 15 16.217 1.994 0.761 0.536 1.000 0.786 CB 1.192 13 residues pruned to eliminate duplicates Z: 14 10.304 1.930 0.350 0.452 0.923 0.615 CB 1.248 14 residues pruned to eliminate duplicates Z: 30 21.579 1.953 0.776 0.501 0.862 0.586 CB 1.339 26 residues pruned to eliminate duplicates Z: 14 17.540 1.816 0.585 0.887 1.000 0.846 CB 1.219 14 residues pruned to eliminate duplicates Z: 7 2.906 1.576 0.440 0.250 0.667 0.333 CB 1.046 Z: 6 2.006 1.897 0.026 0.440 0.800 0.800 CB 0.613 6 residues pruned to eliminate duplicates Z: 6 6.346 1.779 0.050 0.471 1.000 0.800 N 1.564 6 residues pruned to eliminate duplicates Z: 11 6.080 1.574 0.388 0.454 0.800 0.500 CB 1.153 Z: 15 7.470 1.868 0.306 0.307 0.714 0.500 CB 1.421 15 residues pruned to eliminate duplicates Z: 26 19.982 1.881 0.552 0.784 0.920 0.720 CB 1.159 26 residues pruned to eliminate duplicates Z: 12 11.422 2.003 0.781 0.392 0.909 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 17 19.513 2.002 1.110 0.778 0.938 0.750 CB 0.964 17 residues pruned to eliminate duplicates Z: 14 5.950 1.686 0.596 0.411 0.846 0.462 CB 0.796 Z: 7 8.363 1.530 0.934 0.822 0.833 0.833 N 1.047 Z: 8 4.351 1.605 0.199 0.527 0.714 0.571 CB 1.166 Z: 11 3.900 1.654 0.207 0.372 0.700 0.500 CB 1.013 11 residues pruned to eliminate duplicates Z: 18 11.526 1.753 0.498 0.571 0.882 0.647 CB 1.127 18 residues pruned to eliminate duplicates Z: 6 4.380 1.654 0.163 0.568 0.800 0.600 CA 1.192 6 residues pruned to eliminate duplicates Z: 25 12.150 1.930 0.573 0.319 0.750 0.500 CB 1.330 25 residues pruned to eliminate duplicates Z: 8 12.166 1.626 0.620 0.899 1.000 1.000 N 1.247 Z: 22 23.716 1.866 0.743 0.842 0.810 0.476 CB 1.465 22 residues pruned to eliminate duplicates Z: 6 4.647 1.399 0.217 0.836 0.800 0.800 CB 1.143 Z: 7 6.510 1.886 0.201 0.555 0.833 0.667 CB 1.335 Z: 26 9.959 1.725 0.358 0.362 0.840 0.360 CB 1.174 26 residues pruned to eliminate duplicates Z: 12 6.663 1.815 0.319 0.487 0.909 0.727 CB 0.935 7 residues pruned to eliminate duplicates Z: 7 3.900 1.754 0.888 0.623 0.667 0.667 CB 0.642 Z: 16 10.914 1.940 0.445 0.456 0.933 0.533 CB 1.127 5 residues pruned to eliminate duplicates Z: 7 4.514 1.701 0.033 0.768 1.000 0.500 CB 0.827 7 residues pruned to eliminate duplicates Z: 18 8.251 1.698 0.271 0.431 0.824 0.647 CB 1.210 Z: 13 11.168 1.592 0.527 0.877 0.833 0.750 CB 1.156 8 residues pruned to eliminate duplicates Z: 9 4.019 1.393 0.845 0.331 0.750 0.375 N 0.887 8 residues pruned to eliminate duplicates Z: 9 9.503 1.599 0.290 0.851 1.000 0.875 O 1.206 Z: 24 5.818 1.509 0.317 0.244 0.739 0.348 CB 1.110 24 residues pruned to eliminate duplicates Z: 7 3.529 1.656 0.594 0.299 0.667 0.500 CB 1.025 Z: 8 12.910 1.584 0.792 0.763 1.000 0.429 N 1.362 8 residues pruned to eliminate duplicates Z: 13 9.193 1.568 0.150 0.877 1.000 0.917 CB 1.068 12 residues pruned to eliminate duplicates Z: 13 9.467 1.586 0.506 0.784 0.917 0.583 CB 0.972 13 residues pruned to eliminate duplicates 10 1.841 1.445 0.756 0.186 0.667 0.444 CB 0.529 ? Z: 6 4.966 1.683 0.868 0.757 0.800 0.600 CB 0.702 Z: 13 10.443 1.944 0.436 0.562 0.833 0.750 CB 1.220 13 residues pruned to eliminate duplicates Z: 7 4.384 1.677 0.919 0.687 1.000 0.667 CB 0.468 5 residues pruned to eliminate duplicates Z: 11 8.523 1.694 0.612 0.830 0.900 0.800 CB 0.824 Z: 10 23.227 1.899 0.970 0.889 1.000 0.889 CB 1.490 10 residues pruned to eliminate duplicates Z: 7 10.695 1.684 0.646 0.716 1.000 0.833 N 1.295 6 residues pruned to eliminate duplicates Z: 9 5.179 1.668 0.493 0.326 0.750 0.625 CB 1.187 Z: 7 6.638 1.861 0.125 0.900 1.000 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 26 26.032 1.945 0.964 0.677 0.920 0.640 CB 1.259 26 residues pruned to eliminate duplicates Z: 6 3.533 1.431 0.197 0.806 0.600 0.400 CB 1.177 6 1.683 1.486 0.580 0.822 0.800 0.800 CB 0.303 ? Z: 11 12.863 1.626 0.390 0.899 1.000 0.800 O 1.287 9 residues pruned to eliminate duplicates Z: 6 4.350 1.568 0.149 0.463 1.000 0.600 O 1.120 Z: 9 12.497 1.572 1.207 0.836 1.000 0.750 CA 0.953 9 residues pruned to eliminate duplicates Z: 8 2.099 1.659 0.189 0.282 0.714 0.286 CB 0.720 Z: 6 2.170 1.404 -0.274 0.596 0.800 0.600 CA 1.085 Z: 15 15.798 1.830 0.694 0.868 0.929 0.643 CB 1.073 15 residues pruned to eliminate duplicates Z: 10 6.123 1.433 0.403 0.574 0.778 0.667 CB 1.216 Z: 26 14.536 1.661 0.631 0.496 0.840 0.560 CB 1.283 41 residues pruned to eliminate duplicates Z: 9 5.606 1.529 0.757 0.781 1.000 0.625 CB 0.576 5 residues pruned to eliminate duplicates Z: 8 4.295 1.746 0.580 0.510 0.857 0.429 CB 0.680 10 residues pruned to eliminate duplicates Z: 6 3.554 1.723 0.560 0.348 0.800 0.600 CB 0.872 Z: 6 3.100 1.759 0.515 0.844 1.000 0.800 CB 0.387 Z: 10 10.471 1.570 0.481 0.803 1.000 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 3.295 1.669 -0.030 0.796 0.833 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 8 4.435 1.611 0.187 0.611 0.857 0.714 CB 0.921 8 residues pruned to eliminate duplicates Z: 6 3.769 1.140 0.939 0.584 0.800 0.400 O 0.879 Z: 6 3.548 1.593 0.165 0.453 0.800 0.600 CB 1.122 Z: 6 2.304 1.307 0.321 0.618 0.600 0.400 CB 0.889 Z: 16 9.722 1.815 0.533 0.377 0.867 0.600 CB 1.187 15 residues pruned to eliminate duplicates Z: 12 12.431 1.719 0.448 0.878 1.000 1.000 CB 1.093 11 residues pruned to eliminate duplicates Z: 12 20.626 1.942 0.804 0.867 1.000 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 16 7.918 1.754 0.235 0.391 0.867 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 14 3.790 1.622 0.298 0.257 0.692 0.231 CB 0.953 Z: 24 11.871 1.704 0.419 0.417 0.870 0.565 CB 1.283 24 residues pruned to eliminate duplicates Z: 11 11.342 1.731 0.605 0.833 0.900 0.800 CB 1.076 12 residues pruned to eliminate duplicates Z: 13 5.314 1.799 0.467 0.192 0.833 0.500 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 3.419 1.872 0.088 0.764 1.000 1.000 CB 0.594 Z: 6 4.760 1.535 0.901 0.829 1.000 0.800 CB 0.549 Z: 13 7.160 1.768 0.069 0.499 0.917 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 10 8.238 1.724 0.526 0.614 0.889 0.667 CB 1.053 Z: 23 31.133 1.956 1.191 0.916 1.000 0.727 CB 1.094 22 residues pruned to eliminate duplicates Z: 14 11.883 1.740 0.332 0.824 0.923 0.692 CB 1.163 23 residues pruned to eliminate duplicates 8 1.966 1.268 0.465 0.382 0.571 0.571 N 0.794 ? Z: 12 16.950 1.763 0.624 0.820 1.000 0.818 CA 1.352 11 residues pruned to eliminate duplicates Z: 14 7.744 1.512 0.708 0.727 0.769 0.692 CB 0.881 14 residues pruned to eliminate duplicates 10 1.853 1.354 0.338 0.090 0.667 0.222 CB 0.867 ? Z: 12 6.175 1.688 0.711 0.490 0.818 0.545 CB 0.796 Z: 6 5.878 1.768 0.030 0.760 1.000 0.600 CB 1.146 6 residues pruned to eliminate duplicates Z: 10 7.586 1.667 0.257 0.599 0.889 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 16 7.741 1.832 0.248 0.415 0.867 0.600 CB 1.102 16 residues pruned to eliminate duplicates Z: 14 11.180 1.552 0.457 0.868 0.923 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 11 4.394 1.773 0.194 0.231 0.700 0.500 CB 1.283 11 residues pruned to eliminate duplicates Z: 7 10.517 1.904 0.354 0.859 1.000 1.000 CB 1.226 12 residues pruned to eliminate duplicates Z: 16 8.686 1.734 0.221 0.541 0.933 0.733 CB 1.090 16 residues pruned to eliminate duplicates Z: 7 4.765 1.492 0.977 0.341 0.667 0.333 N 1.176 Z: 6 2.686 1.432 -0.097 0.292 1.000 0.600 CB 1.173 4 residues pruned to eliminate duplicates Z: 20 22.479 1.897 0.746 0.827 1.000 0.737 CB 1.173 20 residues pruned to eliminate duplicates Z: 11 3.764 1.594 0.712 0.199 0.700 0.200 CB 0.891 Z: 13 17.394 1.919 0.556 0.873 1.000 0.750 CB 1.225 13 residues pruned to eliminate duplicates Z: 9 4.165 1.451 -0.016 0.610 0.875 0.625 CB 1.062 6 residues pruned to eliminate duplicates Z: 8 3.342 1.324 0.243 0.564 1.000 0.857 CB 0.721 Z: 9 2.594 1.661 0.363 0.556 0.750 0.375 CB 0.512 Z: 11 21.114 2.001 0.816 0.884 1.000 0.900 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 5.543 1.612 0.485 0.283 1.000 0.400 CB 1.322 Z: 6 3.277 1.362 0.587 0.740 0.800 0.600 CB 0.683 Z: 13 9.743 1.775 0.276 0.472 0.917 0.833 CB 1.394 13 residues pruned to eliminate duplicates Z: 6 4.287 1.578 0.334 0.524 1.000 0.600 CB 0.889 Z: 6 6.368 1.803 0.141 0.560 1.000 0.200 CB 1.306 6 residues pruned to eliminate duplicates Z: 16 10.392 1.450 0.378 0.817 1.000 0.600 CB 1.020 16 residues pruned to eliminate duplicates Z: 8 4.037 1.469 0.516 0.310 0.714 0.429 CB 1.185 Z: 13 7.078 1.547 0.423 0.656 0.917 0.750 CB 0.876 12 residues pruned to eliminate duplicates Z: 6 2.950 1.392 -0.085 0.572 0.800 0.800 O 1.208 6 residues pruned to eliminate duplicates Z: 6 5.497 1.720 0.047 0.636 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 18 20.251 1.983 0.722 0.537 0.941 0.647 CB 1.473 18 residues pruned to eliminate duplicates Z: 11 9.548 1.880 0.349 0.526 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 6 2.934 1.411 0.481 0.383 0.600 0.600 CB 1.186 Z: 12 11.466 1.642 0.624 0.815 1.000 0.364 CB 0.985 12 residues pruned to eliminate duplicates Z: 11 7.144 1.992 0.246 0.388 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 13 11.630 1.584 0.394 0.748 1.000 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 4.875 1.367 0.375 0.584 1.000 0.600 CB 1.071 Z: 14 13.852 1.791 0.849 0.479 0.846 0.385 CB 1.400 14 residues pruned to eliminate duplicates Z: 18 12.993 1.743 0.491 0.567 0.941 0.765 CB 1.208 18 residues pruned to eliminate duplicates Z: 7 5.669 1.559 0.108 0.492 1.000 0.667 CB 1.351 Z: 6 3.777 1.458 0.403 0.688 0.600 0.600 CB 1.158 Z: 20 9.420 1.690 0.623 0.399 0.737 0.474 CB 1.189 13 residues pruned to eliminate duplicates Z: 8 4.617 1.552 0.454 0.421 0.714 0.429 CB 1.176 Z: 9 6.642 1.418 0.871 0.829 1.000 0.875 CB 0.666 Z: 10 8.718 1.556 0.530 0.797 0.889 0.667 O 1.059 10 residues pruned to eliminate duplicates Z: 6 4.830 1.143 0.672 0.806 1.000 1.000 CB 0.866 Z: 11 9.885 1.568 0.481 0.850 1.000 1.000 O 0.997 11 residues pruned to eliminate duplicates Z: 6 3.070 1.688 -0.082 0.418 0.800 0.400 CB 1.207 4 residues pruned to eliminate duplicates Z: 14 12.454 1.523 0.497 0.850 0.923 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 7 3.148 1.439 0.865 0.309 0.667 0.500 O 0.888 Z: 6 2.412 1.342 0.142 0.488 0.800 0.400 CB 0.891 Z: 13 3.966 1.461 0.597 0.258 0.833 0.417 CB 0.777 Z: 21 17.154 1.890 0.611 0.596 0.800 0.650 CB 1.437 22 residues pruned to eliminate duplicates Z: 11 7.385 1.907 0.343 0.472 0.700 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 4.651 1.570 0.476 0.299 0.667 0.444 CB 1.256 10 residues pruned to eliminate duplicates Z: 8 4.615 1.573 0.759 0.735 1.000 0.714 CB 0.510 7 residues pruned to eliminate duplicates Z: 13 7.217 1.601 0.449 0.554 0.917 0.417 CB 0.929 13 residues pruned to eliminate duplicates Z: 15 9.459 1.690 0.701 0.671 0.714 0.429 CB 1.052 15 residues pruned to eliminate duplicates Z: 6 5.410 1.670 1.023 0.719 0.800 0.600 CB 0.735 Z: 16 11.355 1.715 0.785 0.636 1.000 0.733 CB 0.843 17 residues pruned to eliminate duplicates Z: 12 6.335 1.834 0.600 0.189 0.636 0.364 CB 1.485 8 residues pruned to eliminate duplicates Z: 12 15.608 1.756 0.599 0.916 1.000 1.000 CB 1.183 12 residues pruned to eliminate duplicates 6 1.532 1.369 0.031 0.397 0.800 0.200 N 0.676 ? Z: 7 5.624 1.499 0.471 0.818 1.000 0.833 CB 0.790 Z: 10 7.016 1.568 0.754 0.576 0.667 0.222 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 3.630 1.383 0.308 0.504 0.800 0.600 O 1.118 Z: 15 17.613 1.936 0.528 0.696 0.857 0.714 CB 1.552 15 residues pruned to eliminate duplicates Z: 9 12.310 1.760 0.818 0.590 1.000 0.500 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 6.826 1.624 0.246 0.513 1.000 0.556 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 10.243 1.573 1.121 0.820 1.000 0.571 N 0.879 9 residues pruned to eliminate duplicates Z: 12 3.856 1.567 0.505 0.405 0.636 0.455 CB 0.856 Z: 7 5.131 1.468 0.702 0.884 1.000 0.833 CB 0.606 5 residues pruned to eliminate duplicates Z: 17 10.613 1.779 0.649 0.599 0.812 0.500 CB 1.013 17 residues pruned to eliminate duplicates Z: 6 2.801 1.598 1.344 0.754 0.800 0.400 CB 0.333 Z: 10 3.580 1.559 0.246 0.257 0.778 0.667 N 1.044 6 1.954 1.518 0.238 0.255 0.800 0.200 CB 0.770 ? Z: 10 5.980 1.664 0.356 0.685 0.889 0.556 CB 0.838 10 residues pruned to eliminate duplicates Z: 10 2.786 1.480 0.042 0.310 0.889 0.444 CB 0.837 Z: 12 8.849 1.831 0.662 0.365 0.727 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 16 9.230 1.942 0.535 0.485 0.800 0.467 CB 1.014 16 residues pruned to eliminate duplicates Z: 6 3.565 1.596 0.301 0.286 1.000 0.600 N 0.977 Z: 15 10.112 1.967 0.140 0.875 0.929 0.786 CB 0.944 15 residues pruned to eliminate duplicates Z: 6 4.052 1.547 0.465 0.661 1.000 0.800 CB 0.689 Z: 7 4.384 1.434 0.238 0.597 1.000 0.667 CB 0.919 6 residues pruned to eliminate duplicates Z: 9 5.979 1.636 0.851 0.341 0.750 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 18 15.118 1.939 0.583 0.483 0.824 0.588 CB 1.475 18 residues pruned to eliminate duplicates Z: 10 9.889 1.675 0.329 0.546 1.000 0.667 O 1.417 10 residues pruned to eliminate duplicates Z: 27 10.629 1.613 0.451 0.370 0.923 0.615 CB 1.109 19 residues pruned to eliminate duplicates Z: 6 5.489 1.510 0.498 0.359 1.000 0.800 N 1.264 6 residues pruned to eliminate duplicates Z: 12 12.241 1.623 0.522 0.848 0.909 0.636 N 1.219 12 residues pruned to eliminate duplicates Z: 9 3.435 1.545 0.573 0.248 0.625 0.375 CB 1.070 Z: 7 4.672 1.499 0.132 0.838 1.000 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 7 7.584 1.470 0.611 0.816 0.833 0.667 CB 1.193 Z: 11 5.135 1.778 0.335 0.363 0.800 0.400 CB 0.990 11 residues pruned to eliminate duplicates Z: 14 4.672 1.875 0.505 0.277 0.692 0.462 CB 0.854 12 residues pruned to eliminate duplicates Z: 6 3.817 1.487 0.169 0.542 0.800 0.400 C 1.178 Z: 11 18.269 1.970 0.598 0.923 1.000 1.000 CB 1.290 11 residues pruned to eliminate duplicates Z: 9 2.054 1.502 -0.013 0.342 0.750 0.375 CB 0.775 Z: 6 2.007 1.381 -0.053 0.481 0.600 0.600 CB 1.167 Z: 9 4.411 1.657 0.476 0.412 0.750 0.375 CB 0.932 9 residues pruned to eliminate duplicates Z: 12 6.115 1.670 0.608 0.199 0.727 0.545 CB 1.350 23 residues pruned to eliminate duplicates Z: 9 4.881 1.420 0.251 0.425 1.000 0.500 N 1.050 Z: 21 10.225 1.844 0.210 0.388 0.850 0.450 CB 1.357 21 residues pruned to eliminate duplicates Z: 6 2.241 1.075 0.502 0.576 1.000 0.600 CB 0.577 Z: 8 5.317 1.518 0.457 0.843 1.000 0.857 CB 0.677 Z: 7 6.783 1.635 0.047 0.688 1.000 0.667 CB 1.361 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.077 1.926 0.534 0.351 0.875 0.375 CB 1.459 9 residues pruned to eliminate duplicates Z: 19 12.220 1.958 0.497 0.489 0.722 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 20 14.643 1.970 0.548 0.493 0.842 0.579 CB 1.317 20 residues pruned to eliminate duplicates Z: 17 15.063 2.044 0.503 0.540 0.875 0.688 CB 1.347 17 residues pruned to eliminate duplicates Z: 16 18.123 2.103 0.599 0.648 0.867 0.733 CB 1.398 16 residues pruned to eliminate duplicates Z: 18 17.539 2.030 0.538 0.608 0.882 0.647 CB 1.394 18 residues pruned to eliminate duplicates Z: 18 13.977 1.934 0.458 0.557 0.941 0.706 CB 1.208 18 residues pruned to eliminate duplicates Z: 23 15.684 1.810 0.420 0.583 0.909 0.500 CB 1.321 21 residues pruned to eliminate duplicates Z: 7 2.735 1.579 0.191 0.232 0.667 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 15 16.596 2.065 0.842 0.550 0.857 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 11 11.204 1.656 1.005 0.720 0.800 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 12 7.893 1.587 0.734 0.501 0.818 0.636 N 1.056 12 residues pruned to eliminate duplicates Z: 9 10.140 1.735 0.757 0.744 0.875 0.625 CB 1.080 11 residues pruned to eliminate duplicates Z: 9 10.470 1.856 0.689 0.831 0.875 0.750 CB 1.014 9 residues pruned to eliminate duplicates Z: 12 14.222 1.787 0.668 0.727 1.000 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 12.693 1.794 0.632 0.726 0.900 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 14 13.414 1.782 0.687 0.751 0.846 0.462 CB 1.169 14 residues pruned to eliminate duplicates Z: 15 15.427 1.749 0.538 0.851 1.000 0.786 CB 1.134 15 residues pruned to eliminate duplicates Z: 9 6.827 1.630 0.395 0.744 0.875 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 13 13.847 1.786 0.530 0.816 1.000 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 17 10.270 1.699 0.733 0.599 0.812 0.438 CB 0.977 15 residues pruned to eliminate duplicates Z: 12 12.969 1.784 0.543 0.894 1.000 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 14 5.456 1.557 0.242 0.484 0.923 0.692 CB 0.862 13 residues pruned to eliminate duplicates Z: 6 7.298 1.890 0.445 0.856 1.000 1.000 CB 0.881 Z: 7 5.467 1.787 0.263 0.723 1.000 0.667 CB 0.808 13 residues pruned to eliminate duplicates Z: 7 7.948 1.895 0.486 0.759 1.000 0.833 CB 0.916 15 residues pruned to eliminate duplicates Z: 8 5.761 1.634 0.637 0.645 0.857 0.286 CB 0.830 8 residues pruned to eliminate duplicates Z: 7 4.456 1.607 0.309 0.283 0.833 0.500 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 4.859 1.471 0.167 0.621 0.833 0.667 CB 1.237 4 residues pruned to eliminate duplicates Z: 8 5.538 1.749 0.287 0.464 0.714 0.571 CA 1.351 8 residues pruned to eliminate duplicates Z: 24 9.070 1.605 0.520 0.327 0.870 0.478 CB 1.077 27 residues pruned to eliminate duplicates Z: 6 6.559 1.835 0.191 0.432 1.000 1.000 CB 1.441 6 residues pruned to eliminate duplicates Z: 17 5.035 1.688 0.085 0.382 0.750 0.438 CB 1.039 6 residues pruned to eliminate duplicates Z: 6 6.377 1.538 1.066 0.452 1.000 0.400 CB 0.943 7 residues pruned to eliminate duplicates Z: 6 6.631 1.737 0.569 0.483 0.800 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 19 14.103 1.967 0.759 0.490 0.833 0.500 CB 1.164 19 residues pruned to eliminate duplicates Z: 18 12.412 1.980 0.655 0.463 0.882 0.588 CB 1.081 18 residues pruned to eliminate duplicates Z: 15 14.461 2.039 0.442 0.585 0.857 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 16 12.256 1.988 0.695 0.389 0.867 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 19 10.982 1.862 0.698 0.411 0.833 0.611 CB 1.078 19 residues pruned to eliminate duplicates Z: 18 11.400 1.950 0.577 0.454 0.824 0.529 CB 1.144 18 residues pruned to eliminate duplicates Z: 7 2.270 1.473 0.210 0.208 0.667 0.333 N 1.103 6 1.906 1.131 0.340 0.341 1.000 0.400 N 0.669 ? Z: 9 9.563 1.800 0.248 0.841 0.875 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 12 7.374 1.619 0.845 0.593 0.818 0.455 CB 0.832 12 residues pruned to eliminate duplicates Z: 8 8.937 1.766 0.395 0.827 1.000 0.857 CB 1.033 8 residues pruned to eliminate duplicates Z: 8 10.446 1.788 0.747 0.826 1.000 1.000 CB 0.953 8 residues pruned to eliminate duplicates Z: 11 14.248 1.788 0.649 0.771 1.000 0.500 CB 1.202 11 residues pruned to eliminate duplicates Z: 12 10.289 1.633 0.754 0.703 0.909 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 13 10.184 1.690 0.745 0.696 0.917 0.750 CB 0.909 13 residues pruned to eliminate duplicates Z: 11 11.799 1.762 0.685 0.801 0.900 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 9 7.965 1.516 0.932 0.647 0.875 0.750 CB 0.958 9 residues pruned to eliminate duplicates Z: 11 6.749 1.552 0.617 0.447 0.900 0.700 CB 0.998 11 residues pruned to eliminate duplicates Z: 9 5.338 1.584 0.459 0.294 0.875 0.500 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 5.404 1.633 0.629 0.420 0.833 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 6.992 1.769 0.757 0.808 0.857 0.429 CB 0.758 8 residues pruned to eliminate duplicates Z: 7 8.575 1.866 0.644 0.843 0.833 0.667 CB 1.019 12 residues pruned to eliminate duplicates Z: 6 6.279 1.917 0.510 0.811 0.800 0.600 CB 0.925 6 residues pruned to eliminate duplicates Z: 8 10.506 1.808 0.602 0.790 1.000 0.429 CB 1.063 8 residues pruned to eliminate duplicates Z: 8 6.975 1.775 0.793 0.783 0.857 0.714 CB 0.753 8 residues pruned to eliminate duplicates Z: 10 6.115 1.516 0.537 0.515 0.778 0.556 N 1.108 10 residues pruned to eliminate duplicates Z: 10 6.274 1.491 0.645 0.470 0.778 0.667 N 1.131 15 residues pruned to eliminate duplicates Z: 6 4.403 1.341 0.817 0.463 1.000 0.400 N 0.839 6 residues pruned to eliminate duplicates Z: 11 5.029 1.464 0.421 0.453 0.800 0.300 N 1.002 11 residues pruned to eliminate duplicates Z: 11 6.874 1.503 0.324 0.471 1.000 0.700 CB 1.125 12 residues pruned to eliminate duplicates Z: 22 18.630 1.835 0.565 0.845 0.952 0.810 CB 1.105 31 residues pruned to eliminate duplicates Z: 29 24.108 1.941 0.736 0.663 0.929 0.679 CB 1.252 29 residues pruned to eliminate duplicates Z: 13 8.806 1.908 0.567 0.524 0.833 0.500 CB 0.996 14 residues pruned to eliminate duplicates Z: 23 20.670 1.791 0.483 0.835 1.000 0.773 CB 1.243 21 residues pruned to eliminate duplicates Z: 20 17.646 1.905 0.325 0.801 1.000 0.684 CB 1.232 20 residues pruned to eliminate duplicates Z: 33 28.920 2.103 0.574 0.595 0.938 0.625 CB 1.505 58 residues pruned to eliminate duplicates Z: 17 20.846 2.030 0.577 0.832 0.938 0.812 CB 1.304 17 residues pruned to eliminate duplicates Z: 30 22.501 1.898 0.682 0.649 0.931 0.655 CB 1.224 30 residues pruned to eliminate duplicates Z: 29 25.279 1.960 0.753 0.708 0.929 0.679 CB 1.240 31 residues pruned to eliminate duplicates Z: 18 22.323 2.026 0.553 0.807 1.000 0.824 CB 1.316 18 residues pruned to eliminate duplicates Z: 29 26.033 1.986 0.686 0.730 0.964 0.714 CB 1.239 28 residues pruned to eliminate duplicates Z: 17 22.007 2.050 0.698 0.832 0.938 0.812 CB 1.266 17 residues pruned to eliminate duplicates Z: 24 28.451 2.085 0.707 0.727 1.000 0.783 CB 1.358 24 residues pruned to eliminate duplicates Z: 34 22.347 1.954 0.688 0.591 0.879 0.606 CB 1.230 34 residues pruned to eliminate duplicates Z: 26 24.704 1.999 0.911 0.647 0.880 0.760 CB 1.281 26 residues pruned to eliminate duplicates Z: 27 29.584 1.984 0.964 0.744 0.962 0.577 CB 1.244 27 residues pruned to eliminate duplicates Z: 21 25.857 1.997 0.892 0.780 0.950 0.600 CB 1.258 21 residues pruned to eliminate duplicates Z: 33 26.362 1.899 0.765 0.716 1.000 0.844 CB 1.144 33 residues pruned to eliminate duplicates Z: 34 23.700 1.881 0.702 0.649 0.909 0.515 CB 1.233 34 residues pruned to eliminate duplicates Z: 38 25.025 2.033 0.686 0.529 0.838 0.486 CB 1.393 38 residues pruned to eliminate duplicates Z: 38 23.822 1.982 0.783 0.540 0.865 0.541 CB 1.232 38 residues pruned to eliminate duplicates Z: 30 25.598 1.922 0.808 0.651 0.931 0.690 CB 1.277 30 residues pruned to eliminate duplicates Z: 31 25.338 1.921 0.656 0.681 0.933 0.633 CB 1.319 28 residues pruned to eliminate duplicates Z: 7 3.644 1.702 0.308 0.674 1.000 0.667 CB 0.569 Z: 8 5.785 1.558 0.725 0.796 1.000 0.714 CB 0.628 7 residues pruned to eliminate duplicates Z: 8 5.335 1.736 0.333 0.764 1.000 0.429 CB 0.689 7 residues pruned to eliminate duplicates Z: 8 6.021 1.587 0.518 0.743 1.000 0.429 CB 0.760 8 residues pruned to eliminate duplicates Z: 8 8.722 1.726 0.512 0.859 1.000 0.571 CB 0.929 Z: 9 12.888 1.657 0.582 0.880 1.000 0.875 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 3.593 1.601 0.753 0.502 0.667 0.333 CB 0.782 5 residues pruned to eliminate duplicates Z: 29 18.981 1.994 0.536 0.409 0.893 0.536 CB 1.443 40 residues pruned to eliminate duplicates Z: 14 9.472 1.712 0.564 0.566 0.846 0.385 CB 1.087 Z: 25 22.161 2.083 0.614 0.515 0.917 0.583 CB 1.445 39 residues pruned to eliminate duplicates Z: 10 10.053 1.778 0.963 0.525 0.778 0.667 CB 1.204 Z: 11 7.368 1.793 0.444 0.679 0.800 0.600 CB 0.954 11 residues pruned to eliminate duplicates Z: 27 24.845 2.122 0.552 0.520 0.923 0.692 CB 1.571 37 residues pruned to eliminate duplicates Z: 26 26.980 2.108 0.758 0.518 0.960 0.760 CB 1.490 26 residues pruned to eliminate duplicates Z: 28 25.498 2.016 0.701 0.475 0.926 0.519 CB 1.585 28 residues pruned to eliminate duplicates Z: 28 23.218 2.073 0.633 0.510 0.852 0.593 CB 1.534 28 residues pruned to eliminate duplicates Z: 18 18.322 2.037 0.788 0.577 0.824 0.647 CB 1.375 6 1.842 1.493 1.196 0.271 0.600 0.400 CB 0.543 ? Z: 7 7.430 1.831 0.130 0.529 1.000 0.667 O 1.424 25 residues pruned to eliminate duplicates Z: 31 21.672 2.000 0.823 0.420 0.867 0.500 CB 1.360 31 residues pruned to eliminate duplicates Z: 24 25.645 2.123 0.889 0.500 0.870 0.565 CB 1.534 24 residues pruned to eliminate duplicates Z: 27 24.551 2.079 0.732 0.490 0.885 0.538 CB 1.527 27 residues pruned to eliminate duplicates Z: 22 21.745 2.173 0.770 0.370 0.905 0.619 CB 1.569 22 residues pruned to eliminate duplicates Z: 21 18.462 2.119 0.688 0.368 0.850 0.550 CB 1.564 21 residues pruned to eliminate duplicates Z: 28 21.061 2.037 0.689 0.503 0.852 0.630 CB 1.379 28 residues pruned to eliminate duplicates Z: 29 21.514 2.033 0.737 0.461 0.821 0.464 CB 1.458 29 residues pruned to eliminate duplicates Z: 30 24.296 2.009 0.741 0.476 0.897 0.621 CB 1.474 30 residues pruned to eliminate duplicates Z: 19 21.752 1.978 0.751 0.705 0.944 0.556 CB 1.301 19 residues pruned to eliminate duplicates Z: 23 21.854 1.885 0.774 0.705 0.909 0.636 CB 1.272 25 residues pruned to eliminate duplicates Z: 23 24.810 2.032 0.615 0.890 1.000 0.909 CB 1.159 23 residues pruned to eliminate duplicates Z: 29 18.644 1.894 0.963 0.573 0.857 0.500 CB 1.031 29 residues pruned to eliminate duplicates Z: 21 19.978 1.862 0.719 0.608 1.000 0.700 CB 1.259 21 residues pruned to eliminate duplicates Z: 25 20.279 1.906 0.502 0.700 0.958 0.750 CB 1.258 24 residues pruned to eliminate duplicates Z: 18 22.409 1.935 0.830 0.869 1.000 0.765 CB 1.121 18 residues pruned to eliminate duplicates Z: 16 25.264 2.022 0.776 0.811 1.000 0.867 CB 1.386 16 residues pruned to eliminate duplicates Z: 30 19.535 1.847 0.759 0.526 0.862 0.586 CB 1.262 29 residues pruned to eliminate duplicates Z: 23 29.862 1.994 0.721 0.909 1.000 0.864 CB 1.317 23 residues pruned to eliminate duplicates Z: 16 25.185 2.080 0.641 0.792 1.000 0.867 CB 1.475 22 residues pruned to eliminate duplicates Z: 13 16.937 1.892 0.908 0.888 1.000 0.917 CB 0.976 13 residues pruned to eliminate duplicates Z: 30 26.031 1.963 0.942 0.738 0.931 0.690 CB 1.100 44 residues pruned to eliminate duplicates Z: 28 24.007 2.001 1.028 0.726 0.852 0.481 CB 1.091 28 residues pruned to eliminate duplicates Z: 18 13.349 1.954 0.713 0.645 0.882 0.471 CB 0.957 18 residues pruned to eliminate duplicates Z: 22 9.606 1.876 0.654 0.479 0.810 0.381 CB 0.852 22 residues pruned to eliminate duplicates Z: 37 24.851 1.901 0.878 0.603 0.889 0.694 CB 1.183 33 residues pruned to eliminate duplicates Z: 23 30.381 1.953 1.088 0.859 0.955 0.591 CB 1.225 23 residues pruned to eliminate duplicates Z: 28 26.037 1.944 0.928 0.758 0.963 0.741 CB 1.104 28 residues pruned to eliminate duplicates Z: 12 14.173 1.881 0.897 0.809 1.000 0.545 CB 0.915 12 residues pruned to eliminate duplicates Z: 33 23.854 1.900 0.768 0.643 0.969 0.562 CB 1.134 33 residues pruned to eliminate duplicates Z: 10 10.701 1.922 0.677 0.560 0.889 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 31 20.249 1.915 0.885 0.633 0.900 0.500 CB 1.004 31 residues pruned to eliminate duplicates Z: 35 25.990 1.922 0.712 0.635 0.912 0.618 CB 1.310 35 residues pruned to eliminate duplicates Z: 11 4.267 1.653 0.244 0.159 0.800 0.500 CB 1.245 Z: 11 4.077 1.625 0.417 0.251 0.800 0.300 CB 0.931 16 residues pruned to eliminate duplicates Z: 6 16.727 2.072 1.014 0.600 1.000 0.600 N 1.629 6 residues pruned to eliminate duplicates Z: 21 32.779 2.003 0.764 0.773 0.950 0.650 CB 1.715 21 residues pruned to eliminate duplicates Z: 15 6.597 1.679 0.361 0.438 0.786 0.429 N 1.047 15 residues pruned to eliminate duplicates Z: 13 12.647 1.876 0.626 0.623 0.833 0.583 N 1.279 13 residues pruned to eliminate duplicates Z: 16 21.135 1.905 0.619 0.749 1.000 0.533 N 1.417 16 residues pruned to eliminate duplicates Z: 22 31.325 2.011 0.724 0.757 0.952 0.619 N 1.646 24 residues pruned to eliminate duplicates Z: 23 36.157 1.906 0.843 0.880 1.000 0.727 CB 1.590 22 residues pruned to eliminate duplicates Z: 23 36.511 1.916 0.887 0.914 1.000 0.818 CB 1.523 24 residues pruned to eliminate duplicates Z: 23 27.018 1.858 0.818 0.789 0.909 0.591 CB 1.455 23 residues pruned to eliminate duplicates Z: 18 21.322 1.911 0.676 0.701 0.882 0.765 N 1.524 18 residues pruned to eliminate duplicates Z: 23 30.648 1.982 0.779 0.768 0.909 0.636 N 1.607 23 residues pruned to eliminate duplicates Z: 23 28.632 1.928 0.833 0.806 0.909 0.636 N 1.455 23 residues pruned to eliminate duplicates Z: 28 23.021 1.868 0.654 0.678 0.889 0.593 CB 1.370 28 residues pruned to eliminate duplicates Z: 23 27.786 1.974 0.661 0.801 0.909 0.682 CB 1.529 23 residues pruned to eliminate duplicates Z: 27 28.365 1.897 0.608 0.726 0.962 0.692 CB 1.548 27 residues pruned to eliminate duplicates Z: 18 23.631 1.886 0.829 0.771 0.882 0.471 N 1.481 18 residues pruned to eliminate duplicates Z: 22 34.467 1.930 0.879 0.879 0.952 0.810 CB 1.579 22 residues pruned to eliminate duplicates Z: 24 33.323 1.962 0.810 0.798 0.957 0.739 CB 1.577 24 residues pruned to eliminate duplicates Z: 22 32.502 1.962 0.782 0.923 1.000 0.810 CB 1.426 22 residues pruned to eliminate duplicates Z: 9 4.446 1.569 0.692 0.369 0.750 0.375 CB 0.908 9 residues pruned to eliminate duplicates Z: 9 4.706 1.464 0.632 0.293 0.750 0.375 N 1.170 9 residues pruned to eliminate duplicates Z: 9 3.732 1.602 0.640 0.301 0.750 0.375 CB 0.836 9 residues pruned to eliminate duplicates Z: 10 4.403 1.545 0.585 0.234 0.667 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 8 3.327 1.469 0.637 0.275 0.857 0.429 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 5.595 1.689 0.401 0.447 1.000 0.600 CA 1.117 6 residues pruned to eliminate duplicates Z: 18 7.362 1.851 0.422 0.250 0.765 0.412 CB 1.182 18 residues pruned to eliminate duplicates Z: 11 9.337 1.981 0.532 0.349 0.900 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 15 8.881 1.878 0.427 0.390 0.857 0.571 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 8.864 1.532 0.728 0.559 1.000 0.429 O 1.195 8 residues pruned to eliminate duplicates Z: 12 6.145 1.947 0.077 0.246 0.909 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 17 6.500 1.832 0.229 0.267 0.812 0.500 CB 1.157 17 residues pruned to eliminate duplicates Z: 13 9.357 1.946 0.352 0.330 0.917 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 7.807 2.004 0.378 0.203 0.909 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 2.357 1.605 -0.038 0.308 0.800 0.400 O 1.057 Z: 13 13.527 1.788 0.942 0.670 0.833 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 12 15.847 1.895 0.665 0.725 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 13.438 1.850 0.701 0.695 0.833 0.750 CB 1.239 13 residues pruned to eliminate duplicates Z: 13 16.640 1.862 0.682 0.731 0.917 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 11 16.855 2.024 0.580 0.884 0.900 0.900 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 20.330 2.037 0.685 0.878 1.000 0.800 CB 1.359 11 residues pruned to eliminate duplicates Z: 7 4.556 1.519 0.143 0.382 1.000 0.333 N 1.214 8 residues pruned to eliminate duplicates Z: 8 9.427 2.059 0.339 0.740 0.857 0.714 CB 1.216 8 residues pruned to eliminate duplicates Z: 11 8.184 2.016 0.549 0.588 0.900 0.500 CB 0.846 11 residues pruned to eliminate duplicates Z: 8 10.686 2.081 0.384 0.749 0.857 0.571 CB 1.309 8 residues pruned to eliminate duplicates Z: 8 10.185 2.069 0.468 0.803 0.857 0.571 CB 1.135 13 residues pruned to eliminate duplicates Z: 8 9.193 2.008 0.422 0.734 0.857 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 4.438 1.982 0.695 0.339 0.714 0.429 CB 0.833 8 residues pruned to eliminate duplicates Z: 10 6.297 1.971 0.505 0.562 0.889 0.444 CB 0.750 10 residues pruned to eliminate duplicates Z: 10 10.924 1.673 0.676 0.780 1.000 0.667 N 1.015 10 residues pruned to eliminate duplicates Z: 14 16.975 1.907 0.468 0.821 1.000 0.846 CB 1.273 14 residues pruned to eliminate duplicates Z: 16 13.689 1.745 0.602 0.810 0.933 0.800 CB 1.035 14 residues pruned to eliminate duplicates Z: 10 9.747 1.705 0.485 0.717 0.889 0.667 CB 1.186 11 residues pruned to eliminate duplicates Z: 18 12.816 1.675 0.507 0.878 0.941 0.882 CB 0.950 15 residues pruned to eliminate duplicates Z: 10 9.954 1.781 0.955 0.789 1.000 0.778 CB 0.739 14 residues pruned to eliminate duplicates Z: 14 17.351 1.852 0.578 0.893 1.000 0.846 CB 1.182 14 residues pruned to eliminate duplicates Z: 11 5.745 1.694 0.581 0.573 0.700 0.600 CB 0.903 11 residues pruned to eliminate duplicates Z: 15 15.826 1.799 0.727 0.800 0.929 0.500 CB 1.128 14 residues pruned to eliminate duplicates Z: 14 13.652 1.718 0.764 0.751 0.846 0.385 CB 1.181 14 residues pruned to eliminate duplicates Z: 14 12.983 1.784 0.902 0.774 0.923 0.385 CB 0.903 14 residues pruned to eliminate duplicates Z: 15 10.160 1.784 0.671 0.655 0.786 0.571 CB 1.004 15 residues pruned to eliminate duplicates Z: 14 15.395 1.868 0.878 0.845 0.846 0.692 CB 1.069 14 residues pruned to eliminate duplicates Z: 16 17.965 1.724 1.058 0.750 0.933 0.400 CB 1.121 16 residues pruned to eliminate duplicates Z: 13 8.903 1.932 0.353 0.263 1.000 0.583 CB 1.289 13 residues pruned to eliminate duplicates Z: 12 9.140 2.013 0.387 0.243 1.000 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 12 8.515 1.996 0.349 0.280 1.000 0.455 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 7.959 2.002 0.559 0.219 0.917 0.500 CB 1.118 13 residues pruned to eliminate duplicates Z: 12 10.601 2.016 0.826 0.305 1.000 0.455 CB 1.079 12 residues pruned to eliminate duplicates Z: 15 8.781 1.964 0.485 0.217 0.929 0.500 CB 1.209 15 residues pruned to eliminate duplicates Z: 14 15.166 1.965 0.814 0.495 1.000 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 15 11.083 1.984 0.742 0.356 0.929 0.643 CB 1.078 15 residues pruned to eliminate duplicates Z: 19 10.687 1.968 0.494 0.344 0.944 0.444 CB 1.074 17 residues pruned to eliminate duplicates Z: 7 4.313 1.550 0.413 0.366 0.833 0.333 CB 1.114 7 residues pruned to eliminate duplicates Z: 27 14.184 1.975 0.590 0.328 0.923 0.346 CB 1.159 27 residues pruned to eliminate duplicates Z: 28 14.958 1.963 0.607 0.339 0.926 0.481 CB 1.175 28 residues pruned to eliminate duplicates Z: 20 10.316 1.891 0.700 0.271 0.947 0.421 CB 1.008 19 residues pruned to eliminate duplicates Z: 13 13.864 1.627 0.471 0.847 1.000 0.667 CB 1.241 14 residues pruned to eliminate duplicates Z: 13 11.848 1.607 0.482 0.800 0.917 0.417 CB 1.205 13 residues pruned to eliminate duplicates Z: 12 13.248 1.609 0.574 0.840 1.000 0.455 N 1.177 12 residues pruned to eliminate duplicates Z: 14 11.903 1.560 0.537 0.820 0.923 0.769 CB 1.129 14 residues pruned to eliminate duplicates Z: 14 13.262 1.570 0.546 0.793 1.000 0.769 CB 1.171 13 residues pruned to eliminate duplicates Z: 12 13.083 1.621 0.517 0.842 0.909 0.727 N 1.315 12 residues pruned to eliminate duplicates Z: 7 8.157 1.458 0.802 0.657 1.000 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 7 9.851 1.724 0.634 0.787 0.833 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 8.398 1.584 0.675 0.702 0.857 0.429 CB 1.162 8 residues pruned to eliminate duplicates Z: 16 10.533 1.872 0.642 0.343 0.733 0.333 CB 1.430 15 residues pruned to eliminate duplicates Z: 7 10.255 2.076 0.646 0.386 0.833 0.500 CB 1.660 7 residues pruned to eliminate duplicates Z: 14 8.530 1.699 0.426 0.363 0.846 0.308 N 1.338 14 residues pruned to eliminate duplicates Z: 20 10.740 1.999 0.314 0.405 0.789 0.421 CB 1.313 20 residues pruned to eliminate duplicates Z: 7 7.773 1.551 0.821 0.668 0.833 0.667 CA 1.154 7 residues pruned to eliminate duplicates Z: 27 9.372 1.778 0.275 0.329 0.808 0.423 CB 1.210 23 residues pruned to eliminate duplicates Z: 10 10.704 2.016 0.229 0.536 0.889 0.667 CB 1.563 10 residues pruned to eliminate duplicates Z: 20 11.583 1.903 0.448 0.406 0.842 0.474 CB 1.263 22 residues pruned to eliminate duplicates Z: 6 3.773 1.851 -0.162 0.593 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 17 13.737 2.001 0.343 0.501 0.938 0.500 CB 1.361 20 residues pruned to eliminate duplicates Z: 7 5.942 1.674 0.025 0.763 1.000 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 23 10.908 1.927 0.270 0.381 0.773 0.455 CB 1.396 23 residues pruned to eliminate duplicates Z: 23 7.930 1.810 0.133 0.365 0.727 0.227 CB 1.310 23 residues pruned to eliminate duplicates Z: 25 11.510 1.946 0.366 0.403 0.750 0.375 CB 1.305 25 residues pruned to eliminate duplicates Z: 26 10.501 1.944 0.475 0.340 0.680 0.360 CB 1.283 26 residues pruned to eliminate duplicates Z: 24 10.890 1.906 0.401 0.388 0.783 0.391 CB 1.224 24 residues pruned to eliminate duplicates Z: 6 5.657 1.811 0.825 0.420 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 9 8.066 1.779 0.715 0.349 0.875 0.250 CB 1.258 9 residues pruned to eliminate duplicates Z: 12 9.862 1.922 0.609 0.238 0.909 0.364 CB 1.434 11 residues pruned to eliminate duplicates Z: 6 2.532 1.610 0.478 0.394 0.800 0.200 CB 0.666 6 residues pruned to eliminate duplicates 6 1.954 1.516 0.105 0.507 0.600 0.200 CB 0.863 ? Z: 7 2.374 1.481 0.190 0.301 0.667 0.333 CB 1.030 Z: 6 4.189 1.492 0.530 0.841 1.000 1.000 CB 0.612 5 residues pruned to eliminate duplicates Z: 11 6.771 1.447 0.271 0.897 1.000 0.800 O 0.833 11 residues pruned to eliminate duplicates Z: 10 7.656 1.475 0.588 0.485 1.000 0.667 N 1.106 10 residues pruned to eliminate duplicates Z: 10 6.307 1.524 0.374 0.497 1.000 0.444 N 1.007 10 residues pruned to eliminate duplicates Z: 13 10.439 1.495 0.471 0.712 0.917 0.667 O 1.233 13 residues pruned to eliminate duplicates Z: 11 11.040 1.536 1.092 0.641 0.900 0.700 CB 1.058 11 residues pruned to eliminate duplicates Z: 17 11.183 1.528 0.637 0.590 0.875 0.562 CB 1.171 17 residues pruned to eliminate duplicates Z: 13 11.926 1.623 0.574 0.703 0.833 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 14 13.805 1.600 0.732 0.662 1.000 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 10 8.161 1.355 0.686 0.832 0.889 0.778 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 7.523 1.726 0.706 0.517 0.833 0.667 N 1.230 12 residues pruned to eliminate duplicates Z: 6 4.726 1.370 0.445 0.484 1.000 0.600 O 1.084 6 residues pruned to eliminate duplicates Z: 8 7.886 1.892 0.598 0.716 0.571 0.286 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 7.137 1.819 0.490 0.593 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 9 9.081 1.886 0.287 0.707 0.750 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 13 17.249 1.794 0.796 0.835 0.917 0.833 CB 1.263 10 residues pruned to eliminate duplicates Z: 9 11.002 1.863 0.454 0.812 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 8.891 1.815 0.515 0.648 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 4.838 1.761 0.411 0.407 0.833 0.500 CB 1.051 Z: 7 3.068 1.547 0.485 0.351 0.667 0.667 CB 0.961 7 residues pruned to eliminate duplicates Z: 7 2.629 1.671 0.105 0.258 0.833 0.333 CB 0.920 4 residues pruned to eliminate duplicates Z: 7 6.947 1.786 1.011 0.377 0.667 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 19 6.492 1.542 0.790 0.202 0.611 0.444 N 1.292 19 residues pruned to eliminate duplicates Z: 18 20.283 1.896 0.866 0.636 0.882 0.471 CB 1.388 18 residues pruned to eliminate duplicates Z: 10 21.008 1.928 0.968 0.843 0.889 0.556 CB 1.546 10 residues pruned to eliminate duplicates Z: 18 23.410 1.915 0.695 0.609 1.000 0.706 CB 1.577 16 residues pruned to eliminate duplicates Z: 11 22.368 1.751 1.315 0.812 1.000 0.800 CA 1.330 11 residues pruned to eliminate duplicates Z: 20 16.946 1.899 0.668 0.549 0.842 0.632 CB 1.390 20 residues pruned to eliminate duplicates Z: 17 19.200 1.914 0.672 0.582 0.938 0.750 CB 1.479 17 residues pruned to eliminate duplicates Z: 18 16.941 1.847 0.616 0.576 0.941 0.647 CB 1.359 18 residues pruned to eliminate duplicates Z: 17 18.529 1.819 1.068 0.638 0.875 0.562 CB 1.237 17 residues pruned to eliminate duplicates Z: 6 4.827 1.608 0.045 0.688 1.000 0.600 CB 1.081 5 residues pruned to eliminate duplicates Z: 8 7.016 1.765 0.373 0.779 0.857 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 5.720 1.726 0.499 0.672 0.833 0.333 CB 0.924 7 residues pruned to eliminate duplicates Z: 14 5.753 1.500 0.688 0.371 0.692 0.462 CB 1.045 14 residues pruned to eliminate duplicates Z: 7 6.807 1.739 0.397 0.839 1.000 0.500 CB 0.854 7 residues pruned to eliminate duplicates Z: 10 6.378 1.594 0.318 0.642 1.000 0.556 CB 0.886 10 residues pruned to eliminate duplicates Z: 7 5.210 1.570 0.270 0.333 1.000 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 3.137 1.710 0.338 0.646 1.000 0.600 CB 0.535 7 1.700 1.216 0.857 0.439 1.000 0.833 CB 0.327 ? Z: 8 6.618 1.643 0.708 0.499 0.857 0.143 N 1.040 8 residues pruned to eliminate duplicates Z: 23 14.429 1.678 0.612 0.449 0.909 0.545 CB 1.319 23 residues pruned to eliminate duplicates Z: 22 10.330 1.651 0.337 0.485 0.905 0.381 CB 1.146 22 residues pruned to eliminate duplicates Z: 19 10.611 1.738 0.478 0.469 0.778 0.444 CB 1.292 19 residues pruned to eliminate duplicates Z: 26 8.656 1.743 0.283 0.375 0.720 0.440 CB 1.229 26 residues pruned to eliminate duplicates Z: 18 9.160 1.785 0.444 0.410 0.824 0.529 CB 1.150 18 residues pruned to eliminate duplicates Z: 20 10.162 1.721 0.313 0.414 0.947 0.421 CB 1.191 20 residues pruned to eliminate duplicates Z: 20 9.416 1.775 0.348 0.462 0.842 0.421 CB 1.114 20 residues pruned to eliminate duplicates Z: 23 12.643 1.675 0.430 0.440 0.955 0.636 CB 1.253 23 residues pruned to eliminate duplicates Z: 23 10.779 1.698 0.399 0.514 0.864 0.455 CB 1.105 23 residues pruned to eliminate duplicates Z: 23 14.757 1.740 0.519 0.518 0.955 0.682 CB 1.225 23 residues pruned to eliminate duplicates Z: 21 11.705 1.708 0.289 0.549 0.900 0.500 CB 1.259 21 residues pruned to eliminate duplicates Z: 14 8.865 1.796 0.368 0.515 0.846 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 20 11.140 1.790 0.407 0.502 0.895 0.474 CB 1.132 20 residues pruned to eliminate duplicates Z: 25 11.885 1.737 0.501 0.481 0.792 0.583 CB 1.199 25 residues pruned to eliminate duplicates Z: 18 11.058 1.775 0.419 0.468 0.882 0.529 CB 1.248 18 residues pruned to eliminate duplicates Z: 23 11.512 1.789 0.454 0.472 0.773 0.636 CB 1.256 23 residues pruned to eliminate duplicates Z: 25 11.959 1.725 0.465 0.429 0.792 0.500 CB 1.313 25 residues pruned to eliminate duplicates Z: 26 13.686 1.711 0.574 0.468 0.840 0.560 CB 1.250 26 residues pruned to eliminate duplicates Z: 6 5.118 1.788 0.578 0.366 0.600 0.400 O 1.560 6 residues pruned to eliminate duplicates 521 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 6 D: 6 E: 12 F: 6 G: 9 H: 21 I: 23 J: 7 K: 12 L: 13 M: 7 N: 12 O: 9 P: 22 Q: 7 R: 7 S: 10 T: 16 U: 31 V: 31 W: 14 X: 22 Y: 8 Z: 33 Z: 7 Z: 13 Z: 17 Z: 18 Z: 26 Z: 6 Z: 17 Z: 50 CC for partial structure against native data = 24.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.637, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.729, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.726, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.773 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 739 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 28.094 2.084 0.581 0.839 0.958 0.833 CB 1.356 B: 23 33.054 2.103 0.668 0.934 0.955 0.909 CB 1.468 23 residues pruned to eliminate duplicates C: 22 26.734 2.031 0.631 0.828 0.952 0.714 CB 1.394 23 residues pruned to eliminate duplicates D: 6 5.145 1.804 0.823 0.735 1.000 1.000 CB 0.566 E: 19 25.653 1.918 0.821 0.849 1.000 0.667 CB 1.284 F: 26 24.481 2.015 0.700 0.705 0.920 0.640 CB 1.289 18 residues pruned to eliminate duplicates G: 20 33.065 2.006 0.869 0.882 0.947 0.632 CB 1.545 H: 6 12.422 1.748 1.065 0.829 1.000 0.800 O 1.158 I: 16 20.931 2.045 0.666 0.835 0.933 0.733 CB 1.273 16 residues pruned to eliminate duplicates J: 17 14.885 1.632 0.802 0.801 0.875 0.750 CB 1.112 K: 7 5.520 1.954 0.270 0.737 0.667 0.500 CB 1.101 7 residues pruned to eliminate duplicates L: 11 9.408 1.818 0.782 0.366 0.800 0.800 CB 1.326 6 residues pruned to eliminate duplicates M: 20 18.351 1.995 0.552 0.615 0.895 0.632 CB 1.364 N: 22 33.465 1.946 0.825 0.869 0.905 0.571 CB 1.660 20 residues pruned to eliminate duplicates O: 26 25.843 1.975 0.919 0.758 0.920 0.640 CB 1.178 24 residues pruned to eliminate duplicates P: 13 20.863 2.100 0.665 0.752 0.917 0.833 CB 1.501 Q: 31 23.230 1.913 0.735 0.617 0.933 0.500 CB 1.227 27 residues pruned to eliminate duplicates R: 22 28.841 1.922 0.564 0.849 0.952 0.667 CB 1.630 19 residues pruned to eliminate duplicates S: 9 11.735 1.846 0.640 0.763 0.875 0.750 CA 1.240 9 residues pruned to eliminate duplicates T: 20 29.331 1.989 0.614 0.888 0.947 0.842 CA 1.594 22 residues pruned to eliminate duplicates U: 15 26.149 2.072 0.892 0.911 0.929 0.857 CB 1.360 22 residues pruned to eliminate duplicates V: 7 5.687 1.868 0.173 0.417 0.833 0.500 CB 1.386 W: 7 4.619 1.633 0.361 0.647 1.000 0.667 CB 0.740 X: 18 14.180 2.028 0.394 0.553 0.882 0.529 CB 1.310 18 residues pruned to eliminate duplicates Y: 17 28.050 2.051 0.866 0.850 0.938 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 17 18.334 1.915 0.666 0.887 0.938 0.562 CB 1.105 17 residues pruned to eliminate duplicates Z: 26 26.360 1.847 0.528 0.809 0.960 0.680 N 1.487 26 residues pruned to eliminate duplicates Z: 7 8.436 1.581 0.647 0.819 0.833 0.833 CA 1.203 7 residues pruned to eliminate duplicates Z: 18 19.067 1.980 0.563 0.879 0.824 0.647 CB 1.316 18 residues pruned to eliminate duplicates Z: 18 8.025 1.879 0.355 0.296 0.706 0.235 CB 1.361 Z: 11 16.470 1.830 0.618 0.885 1.000 0.700 CB 1.270 9 residues pruned to eliminate duplicates Z: 23 29.888 1.924 0.486 0.894 1.000 0.727 CB 1.598 23 residues pruned to eliminate duplicates Z: 13 10.122 2.031 0.312 0.439 1.000 0.583 CB 1.168 15 residues pruned to eliminate duplicates Z: 19 15.581 1.883 0.677 0.565 0.889 0.611 CB 1.229 Z: 12 13.690 1.726 0.975 0.777 0.818 0.636 CB 1.159 Z: 8 4.673 1.522 0.874 0.347 0.571 0.429 N 1.279 8 1.722 1.763 0.938 0.772 0.714 0.571 CB 0.210 ? Z: 16 9.066 1.861 0.697 0.473 0.800 0.400 CB 0.952 16 residues pruned to eliminate duplicates Z: 24 28.204 1.883 0.757 0.836 0.957 0.609 CB 1.391 24 residues pruned to eliminate duplicates Z: 31 16.660 1.948 0.439 0.502 0.833 0.600 CB 1.300 19 residues pruned to eliminate duplicates Z: 8 9.496 1.419 0.632 0.868 1.000 0.857 CA 1.134 11 residues pruned to eliminate duplicates Z: 17 9.142 1.917 0.439 0.266 0.875 0.625 CB 1.236 Z: 10 10.610 1.936 0.553 0.610 0.778 0.444 CB 1.363 Z: 6 10.346 1.710 0.573 0.770 1.000 0.800 N 1.354 6 residues pruned to eliminate duplicates Z: 6 5.910 1.525 0.918 0.598 0.800 0.600 CA 1.028 Z: 10 17.315 1.952 0.589 0.873 1.000 0.667 CB 1.355 15 residues pruned to eliminate duplicates Z: 19 14.447 1.896 0.568 0.570 0.889 0.667 CB 1.204 19 residues pruned to eliminate duplicates Z: 15 7.729 1.791 0.605 0.391 0.643 0.286 CB 1.254 15 residues pruned to eliminate duplicates Z: 6 3.043 1.788 0.292 0.367 0.800 0.400 CB 0.849 Z: 37 27.188 1.966 0.854 0.570 0.889 0.500 CB 1.307 42 residues pruned to eliminate duplicates Z: 6 3.969 1.695 0.065 0.464 1.000 0.600 CB 1.019 Z: 25 33.691 2.074 0.865 0.809 1.000 0.833 CB 1.358 25 residues pruned to eliminate duplicates Z: 13 14.663 1.628 0.760 0.840 1.000 0.833 CB 1.102 Z: 14 16.771 1.719 0.565 0.803 0.923 0.615 CB 1.437 12 residues pruned to eliminate duplicates Z: 6 7.325 1.649 0.536 0.651 1.000 1.000 CB 1.123 Z: 25 33.478 2.069 0.939 0.842 1.000 0.750 CB 1.269 25 residues pruned to eliminate duplicates Z: 25 25.947 2.049 0.651 0.809 0.958 0.792 CB 1.248 25 residues pruned to eliminate duplicates Z: 12 11.371 1.821 0.417 0.420 1.000 0.636 N 1.444 Z: 23 16.013 1.953 0.711 0.523 0.864 0.636 CB 1.156 28 residues pruned to eliminate duplicates Z: 22 31.535 2.186 0.674 0.883 0.952 0.810 CB 1.428 22 residues pruned to eliminate duplicates Z: 22 29.376 1.915 0.873 0.871 0.952 0.619 CB 1.368 22 residues pruned to eliminate duplicates Z: 8 4.423 1.560 0.821 0.568 0.571 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 9 11.611 2.113 0.733 0.832 1.000 0.500 CB 0.842 Z: 6 14.622 1.892 1.012 0.826 0.800 0.400 CB 1.618 6 residues pruned to eliminate duplicates Z: 16 7.395 1.672 0.636 0.299 0.733 0.533 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 2.146 1.578 0.426 0.302 0.714 0.286 CB 0.629 Z: 8 3.677 1.635 -0.166 0.458 1.000 0.571 CB 1.064 Z: 11 7.846 1.564 0.261 0.855 1.000 0.700 CB 0.928 11 residues pruned to eliminate duplicates Z: 20 16.310 2.006 0.429 0.628 0.895 0.421 CB 1.293 20 residues pruned to eliminate duplicates Z: 19 18.253 1.865 0.695 0.793 0.833 0.500 CB 1.264 16 residues pruned to eliminate duplicates Z: 8 6.642 1.867 0.522 0.891 1.000 1.000 CB 0.635 7 residues pruned to eliminate duplicates Z: 13 20.617 1.797 1.027 0.877 1.000 0.833 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 18.320 1.811 0.858 0.771 0.846 0.385 CB 1.404 14 residues pruned to eliminate duplicates Z: 8 6.824 1.727 0.531 0.845 0.857 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 13 6.027 2.059 -0.089 0.334 0.833 0.500 CB 1.334 Z: 13 8.370 1.713 0.319 0.443 0.833 0.500 N 1.361 13 residues pruned to eliminate duplicates Z: 8 2.897 1.663 0.011 0.495 0.714 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 13 13.021 1.878 0.827 0.844 0.583 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 6 11.080 1.793 0.510 0.726 1.000 0.400 N 1.494 Z: 8 13.379 1.994 0.724 0.831 0.857 0.571 N 1.289 8 residues pruned to eliminate duplicates Z: 24 29.476 2.126 0.646 0.862 1.000 0.783 CB 1.290 24 residues pruned to eliminate duplicates Z: 8 7.913 1.632 0.517 0.611 0.857 0.714 CB 1.268 Z: 11 14.464 1.693 0.838 0.786 0.900 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 18 13.171 1.936 0.671 0.373 0.882 0.588 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 4.853 1.498 0.463 0.486 0.800 0.600 O 1.255 Z: 12 24.621 1.941 1.311 0.860 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates 6 1.521 1.720 0.325 0.830 1.000 0.800 CB 0.224 ? Z: 24 36.029 2.074 0.877 0.888 1.000 0.696 CB 1.391 24 residues pruned to eliminate duplicates Z: 12 3.890 1.652 0.057 0.343 0.727 0.364 CB 1.095 8 residues pruned to eliminate duplicates Z: 19 27.604 2.054 0.589 0.904 1.000 0.833 CB 1.420 19 residues pruned to eliminate duplicates Z: 9 6.873 1.924 0.620 0.889 1.000 0.875 CB 0.561 Z: 21 29.746 2.082 0.650 0.851 1.000 0.800 CB 1.433 21 residues pruned to eliminate duplicates Z: 17 14.551 2.013 0.648 0.484 0.875 0.625 CB 1.273 19 residues pruned to eliminate duplicates Z: 11 7.109 1.753 0.030 0.893 1.000 1.000 CB 0.894 Z: 8 6.750 1.969 0.692 0.382 0.714 0.571 CB 1.216 Z: 12 13.181 2.064 0.542 0.650 1.000 0.909 CB 1.086 Z: 7 5.910 1.851 -0.129 0.620 1.000 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 19 14.074 1.976 0.593 0.453 0.944 0.667 CB 1.171 33 residues pruned to eliminate duplicates Z: 10 3.569 1.637 0.491 0.238 0.556 0.222 CB 1.189 Z: 18 13.870 1.697 0.959 0.773 0.941 0.706 CB 0.845 13 residues pruned to eliminate duplicates Z: 20 30.515 2.041 0.836 0.909 0.947 0.632 CB 1.399 20 residues pruned to eliminate duplicates Z: 10 2.957 1.695 0.469 0.157 0.778 0.333 CB 0.775 9 residues pruned to eliminate duplicates Z: 11 8.133 1.885 0.864 0.817 1.000 0.600 CB 0.556 Z: 6 3.234 1.307 0.945 0.698 0.800 0.400 CB 0.594 Z: 10 4.706 1.774 0.282 0.522 0.889 0.667 CB 0.760 Z: 13 6.810 1.778 0.560 0.351 0.917 0.583 CB 0.909 Z: 13 7.712 1.557 0.524 0.343 0.833 0.500 CB 1.336 Z: 6 2.586 1.394 0.541 0.401 0.600 0.600 N 0.996 Z: 13 15.175 1.730 0.767 0.854 1.000 0.500 CB 1.058 13 residues pruned to eliminate duplicates Z: 6 5.416 1.547 0.172 0.631 1.000 0.600 CB 1.181 Z: 21 16.127 1.902 0.536 0.553 0.950 0.600 CB 1.235 21 residues pruned to eliminate duplicates Z: 8 4.889 1.718 0.001 0.683 0.857 0.714 N 1.060 Z: 8 6.342 1.573 0.817 0.458 0.714 0.429 O 1.226 5 residues pruned to eliminate duplicates Z: 8 3.242 1.786 0.596 0.361 0.571 0.286 CB 0.874 Z: 12 3.731 1.802 0.444 0.266 0.636 0.273 CB 0.887 Z: 8 4.007 1.853 0.041 0.584 0.857 0.571 CB 0.845 Z: 6 2.728 1.590 0.094 0.774 1.000 1.000 CB 0.550 Z: 9 5.927 1.865 0.148 0.314 0.875 0.250 N 1.373 9 residues pruned to eliminate duplicates Z: 10 12.056 1.650 0.896 0.825 0.889 0.667 N 1.090 10 residues pruned to eliminate duplicates Z: 9 5.879 1.966 0.472 0.765 0.750 0.750 CB 0.757 Z: 14 13.879 2.022 0.873 0.406 0.846 0.615 CB 1.326 14 residues pruned to eliminate duplicates Z: 6 6.503 1.930 -0.123 0.668 1.000 0.600 CB 1.471 6 residues pruned to eliminate duplicates Z: 12 13.870 1.884 0.822 0.436 1.000 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 12 13.754 1.668 0.808 0.830 0.909 0.818 CB 1.137 12 residues pruned to eliminate duplicates Z: 23 32.015 2.012 1.013 0.894 0.955 0.727 CB 1.267 23 residues pruned to eliminate duplicates Z: 23 27.849 1.915 0.583 0.849 0.955 0.682 CB 1.521 23 residues pruned to eliminate duplicates Z: 10 5.061 1.881 0.343 0.757 0.889 0.667 CB 0.598 10 residues pruned to eliminate duplicates Z: 8 7.028 1.656 0.761 0.859 0.857 0.857 CB 0.782 Z: 23 17.286 1.940 0.597 0.516 0.909 0.545 CB 1.288 23 residues pruned to eliminate duplicates Z: 11 7.315 1.790 0.237 0.453 1.000 0.700 CB 1.097 12 residues pruned to eliminate duplicates Z: 9 9.684 1.871 0.630 0.674 1.000 0.750 CB 0.956 Z: 9 14.396 1.831 0.614 0.784 1.000 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 12 7.669 1.580 0.507 0.554 0.727 0.364 N 1.266 7 residues pruned to eliminate duplicates Z: 6 2.681 1.586 0.737 0.288 0.800 0.400 CB 0.691 Z: 11 10.476 1.765 0.604 0.863 1.000 0.900 CB 0.859 Z: 6 7.807 1.724 0.374 0.680 1.000 1.000 CB 1.249 6 residues pruned to eliminate duplicates Z: 15 12.284 1.728 0.707 0.780 0.857 0.714 CB 1.015 11 residues pruned to eliminate duplicates Z: 7 2.234 1.600 -0.022 0.459 0.833 0.333 CB 0.730 7 residues pruned to eliminate duplicates Z: 7 12.882 2.057 0.989 0.868 1.000 1.000 CB 0.940 12 residues pruned to eliminate duplicates Z: 13 9.484 1.782 0.524 0.879 0.833 0.667 CB 0.878 13 residues pruned to eliminate duplicates Z: 6 6.240 1.683 0.316 0.802 1.000 1.000 CB 0.968 Z: 8 2.374 1.436 0.107 0.300 0.714 0.429 N 0.988 Z: 6 3.394 1.803 0.313 0.384 0.600 0.400 CB 1.209 Z: 13 20.327 1.877 0.703 0.790 0.917 0.750 CB 1.552 13 residues pruned to eliminate duplicates Z: 12 4.791 1.611 0.070 0.449 0.818 0.545 N 1.079 Z: 9 7.022 1.955 0.367 0.339 0.750 0.375 CB 1.477 Z: 6 5.535 1.601 0.175 0.649 1.000 0.800 O 1.145 Z: 7 4.931 1.583 0.110 0.583 0.833 0.500 C 1.270 7 residues pruned to eliminate duplicates Z: 6 7.478 1.594 1.146 0.557 0.800 0.600 CA 1.157 Z: 6 2.651 1.753 0.361 0.769 0.800 0.600 CB 0.490 Z: 9 3.342 1.914 0.046 0.272 0.875 0.500 CB 0.874 8 residues pruned to eliminate duplicates 7 0.854 1.541 0.327 0.881 1.000 0.833 CB 0.123 ? Z: 10 7.393 1.543 0.250 0.861 1.000 0.778 CB 0.938 Z: 23 26.424 2.034 0.959 0.750 0.955 0.636 CB 1.185 23 residues pruned to eliminate duplicates Z: 7 6.739 1.680 0.336 0.626 1.000 0.333 CB 1.089 7 residues pruned to eliminate duplicates Z: 17 29.506 2.001 0.886 0.865 0.875 0.562 CB 1.637 17 residues pruned to eliminate duplicates Z: 10 4.628 1.580 -0.053 0.463 1.000 0.333 CB 1.070 9 residues pruned to eliminate duplicates Z: 16 5.235 1.724 0.046 0.332 0.933 0.333 CB 0.964 Z: 22 38.427 2.158 1.145 0.910 0.952 0.857 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 15.961 1.889 1.037 0.874 1.000 1.000 CA 1.350 12 residues pruned to eliminate duplicates Z: 7 2.573 1.246 0.395 0.392 0.667 0.500 N 1.016 Z: 10 5.264 1.721 0.401 0.410 0.778 0.556 CB 1.027 11 residues pruned to eliminate duplicates Z: 13 9.142 1.773 0.773 0.831 0.750 0.750 CB 0.841 13 residues pruned to eliminate duplicates Z: 11 11.188 1.720 0.809 0.860 1.000 0.600 CB 0.836 Z: 27 14.446 2.039 0.430 0.359 0.885 0.577 CB 1.278 27 residues pruned to eliminate duplicates Z: 14 10.547 1.575 0.414 0.792 0.923 0.846 O 1.101 16 residues pruned to eliminate duplicates Z: 8 3.068 1.818 0.547 0.715 0.857 0.857 CB 0.396 8 residues pruned to eliminate duplicates Z: 8 5.076 1.566 0.160 0.480 0.857 0.571 CB 1.257 Z: 8 10.404 1.909 0.371 0.488 1.000 0.714 CB 1.521 7 residues pruned to eliminate duplicates Z: 18 19.910 2.059 0.501 0.679 0.941 0.647 CB 1.408 18 residues pruned to eliminate duplicates Z: 6 4.509 1.607 0.706 0.487 1.000 0.600 CB 0.745 Z: 6 3.935 1.362 0.456 0.331 1.000 0.400 C 1.068 Z: 13 11.929 1.665 1.201 0.882 1.000 0.750 CB 0.680 14 residues pruned to eliminate duplicates Z: 10 6.928 1.540 0.713 0.780 0.778 0.444 O 0.879 10 residues pruned to eliminate duplicates Z: 7 4.629 1.285 0.158 0.681 1.000 0.500 CB 1.074 Z: 7 6.611 1.808 0.562 0.516 0.667 0.500 N 1.411 7 residues pruned to eliminate duplicates Z: 12 5.541 1.518 0.277 0.655 0.727 0.545 CB 1.026 7 residues pruned to eliminate duplicates Z: 6 4.445 1.760 0.349 0.817 1.000 0.800 CB 0.635 6 residues pruned to eliminate duplicates Z: 18 12.367 1.859 0.614 0.435 0.882 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 6 2.668 1.392 0.549 0.442 1.000 0.600 N 0.588 Z: 8 8.082 1.648 0.288 0.690 1.000 0.857 N 1.210 8 residues pruned to eliminate duplicates Z: 10 8.701 1.465 0.663 0.743 0.889 0.556 CB 1.078 Z: 8 4.393 1.531 0.309 0.341 0.857 0.429 CB 1.149 8 residues pruned to eliminate duplicates 6 0.232 1.467 0.270 0.498 1.000 0.600 CB 0.056 ? Z: 24 26.507 2.065 0.518 0.822 1.000 0.739 CB 1.334 24 residues pruned to eliminate duplicates Z: 20 7.467 1.692 0.307 0.460 0.789 0.526 CB 1.022 12 residues pruned to eliminate duplicates Z: 10 7.069 1.852 0.988 0.849 0.889 0.444 CB 0.534 10 residues pruned to eliminate duplicates Z: 7 3.631 1.635 0.562 0.213 1.000 0.500 CB 0.814 Z: 6 6.252 1.821 0.169 0.505 1.000 0.600 CB 1.306 6 residues pruned to eliminate duplicates Z: 6 2.331 1.639 0.303 0.343 0.600 0.400 CB 0.965 Z: 8 4.236 1.517 0.118 0.329 0.857 0.571 CB 1.329 4 residues pruned to eliminate duplicates Z: 13 9.811 1.780 0.273 0.728 0.833 0.500 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 5.192 1.531 0.360 0.407 0.750 0.500 N 1.058 13 residues pruned to eliminate duplicates Z: 7 2.344 1.325 0.245 0.349 0.667 0.167 CB 1.026 5 residues pruned to eliminate duplicates Z: 6 4.554 1.349 0.583 0.673 1.000 0.800 CB 0.813 Z: 9 8.447 1.851 0.086 0.748 1.000 0.750 CB 1.191 8 residues pruned to eliminate duplicates Z: 8 10.034 1.823 0.731 0.783 1.000 0.571 CB 0.937 8 residues pruned to eliminate duplicates Z: 12 7.946 1.829 0.717 0.912 1.000 1.000 CB 0.540 12 residues pruned to eliminate duplicates Z: 21 22.379 1.917 0.827 0.879 0.900 0.500 CB 1.151 21 residues pruned to eliminate duplicates Z: 21 28.102 2.024 0.645 0.855 0.900 0.600 CB 1.547 21 residues pruned to eliminate duplicates Z: 7 6.793 1.567 0.441 0.777 1.000 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 9 8.535 1.693 0.395 0.797 0.875 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 15 23.083 2.024 0.669 0.763 1.000 0.643 CB 1.446 20 residues pruned to eliminate duplicates Z: 21 13.069 1.769 0.486 0.494 0.900 0.500 CB 1.243 23 residues pruned to eliminate duplicates 7 1.528 1.368 0.475 0.249 0.667 0.333 CB 0.619 ? Z: 12 10.497 1.800 0.396 0.885 1.000 0.909 CB 0.909 12 residues pruned to eliminate duplicates Z: 8 2.672 1.101 0.534 0.816 1.000 0.571 N 0.455 Z: 6 2.231 1.464 0.231 0.465 0.600 0.600 CB 0.956 Z: 9 4.983 1.647 0.200 0.451 0.875 0.500 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 2.423 1.411 0.491 0.374 0.714 0.286 CB 0.697 Z: 16 9.486 1.587 0.444 0.597 0.933 0.600 CB 1.044 14 residues pruned to eliminate duplicates Z: 14 13.716 1.985 0.786 0.507 0.923 0.769 CB 1.155 13 residues pruned to eliminate duplicates Z: 7 3.759 1.772 0.157 0.420 0.667 0.500 CB 1.220 Z: 12 3.941 1.565 0.269 0.158 0.727 0.364 CB 1.251 Z: 6 3.805 1.584 0.609 0.823 1.000 0.800 CB 0.505 6 residues pruned to eliminate duplicates Z: 9 2.777 1.309 0.265 0.328 0.875 0.500 CB 0.819 Z: 6 2.197 1.171 0.153 0.445 0.800 0.400 N 0.962 Z: 8 5.121 1.787 0.554 0.503 0.571 0.429 CB 1.216 8 residues pruned to eliminate duplicates 6 1.161 1.365 0.776 0.299 0.400 0.400 CB 0.671 ? Z: 7 6.319 1.555 0.374 0.520 1.000 0.667 CB 1.183 6 residues pruned to eliminate duplicates Z: 25 19.816 1.971 0.763 0.524 0.875 0.583 CB 1.300 25 residues pruned to eliminate duplicates Z: 14 12.605 1.995 0.280 0.539 1.000 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 6 4.411 1.768 0.378 0.853 1.000 0.800 CB 0.598 6 residues pruned to eliminate duplicates Z: 7 4.549 1.834 0.080 0.309 1.000 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 11 5.050 1.659 0.001 0.577 1.000 0.800 CB 0.893 11 residues pruned to eliminate duplicates Z: 6 3.325 1.394 0.719 0.861 1.000 0.800 CB 0.456 Z: 7 2.527 1.373 0.039 0.355 0.833 0.833 O 1.015 Z: 6 2.150 1.786 0.320 0.685 1.000 1.000 CB 0.344 Z: 6 2.543 1.250 0.632 0.386 0.800 0.400 CB 0.786 Z: 8 7.578 1.787 0.278 0.445 1.000 0.714 CB 1.328 8 residues pruned to eliminate duplicates Z: 6 3.172 1.962 0.263 0.166 0.800 0.400 CB 1.075 Z: 22 24.284 1.902 0.960 0.826 0.905 0.524 CB 1.185 23 residues pruned to eliminate duplicates Z: 17 6.622 1.812 0.469 0.354 0.625 0.562 CB 1.164 12 residues pruned to eliminate duplicates Z: 15 7.574 1.638 0.406 0.494 0.929 0.357 CB 0.952 Z: 12 10.191 1.708 0.572 0.838 0.727 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 9 3.369 1.453 0.189 0.257 0.750 0.250 CB 1.214 Z: 7 3.592 1.574 0.908 0.750 0.833 0.500 CB 0.469 Z: 6 2.758 1.502 -0.067 0.622 0.800 0.400 CB 0.980 Z: 9 4.878 1.737 0.674 0.322 0.625 0.625 N 1.155 Z: 6 4.283 1.580 0.514 0.522 0.800 0.600 CB 0.980 Z: 14 8.760 1.907 0.522 0.328 0.923 0.692 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 6.848 1.639 0.329 0.684 0.778 0.444 CB 1.138 10 residues pruned to eliminate duplicates 6 1.509 1.569 0.299 0.107 0.600 0.600 CB 0.908 ? Z: 7 2.067 1.550 0.268 0.313 0.500 0.333 CB 1.056 Z: 8 6.471 1.558 0.423 0.576 0.857 0.714 CB 1.196 7 1.565 1.527 0.265 0.410 0.500 0.500 CB 0.726 ? Z: 6 4.819 1.308 0.466 0.461 1.000 0.400 N 1.170 Z: 13 9.809 1.413 0.341 0.843 1.000 0.750 O 1.113 Z: 6 4.412 1.350 0.518 0.733 0.800 0.800 CB 0.976 7 residues pruned to eliminate duplicates Z: 8 3.278 1.806 0.176 0.459 1.000 0.714 CB 0.608 8 residues pruned to eliminate duplicates Z: 7 2.279 1.363 0.890 0.275 0.500 0.333 CB 0.932 Z: 8 2.052 1.258 0.392 0.188 0.714 0.143 N 0.901 Z: 9 5.767 1.579 0.384 0.578 0.875 0.750 CB 0.989 Z: 7 3.807 1.400 0.746 0.300 1.000 0.333 CB 0.794 Z: 11 5.620 1.569 0.560 0.419 1.000 0.500 CB 0.790 Z: 15 5.078 1.528 0.425 0.348 0.786 0.500 CB 0.936 12 residues pruned to eliminate duplicates Z: 6 6.848 1.505 0.753 0.468 1.000 0.800 CA 1.200 Z: 6 5.551 1.580 0.579 0.566 1.000 0.600 CA 0.934 6 residues pruned to eliminate duplicates Z: 13 16.057 1.665 1.162 0.884 1.000 0.417 CB 0.930 12 residues pruned to eliminate duplicates Z: 9 5.374 1.718 0.891 0.334 0.625 0.625 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 2.552 1.258 0.786 0.358 0.800 0.400 O 0.740 Z: 7 4.007 1.391 0.747 0.808 0.833 0.833 CB 0.618 5 residues pruned to eliminate duplicates Z: 9 3.207 1.543 0.388 0.295 0.625 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 8 2.175 1.318 0.266 0.254 0.714 0.286 N 0.914 Z: 15 7.749 1.893 0.585 0.414 0.786 0.429 CB 0.961 15 residues pruned to eliminate duplicates Z: 9 3.977 1.357 0.469 0.394 0.875 0.500 CB 0.901 Z: 6 4.001 1.861 0.056 0.391 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 17 8.288 1.435 0.251 0.757 0.875 0.625 CB 1.049 17 residues pruned to eliminate duplicates Z: 14 4.248 1.618 0.329 0.331 0.692 0.615 CB 0.952 Z: 7 3.511 1.360 0.320 0.370 0.833 0.333 O 1.101 5 residues pruned to eliminate duplicates Z: 6 3.610 1.698 0.124 0.273 0.800 0.600 CA 1.368 Z: 14 5.894 1.613 0.489 0.292 0.692 0.538 CB 1.241 Z: 10 5.852 1.436 0.325 0.490 0.889 0.667 N 1.164 9 1.536 1.490 0.439 0.184 0.750 0.375 CB 0.494 ? Z: 8 3.467 1.330 0.431 0.383 1.000 0.286 CB 0.780 Z: 7 3.436 1.892 0.362 0.241 0.500 0.500 CB 1.469 7 residues pruned to eliminate duplicates Z: 8 3.880 1.189 0.455 0.666 0.857 0.714 CB 0.849 Z: 19 10.597 1.875 0.599 0.280 0.722 0.556 CB 1.480 44 residues pruned to eliminate duplicates 6 1.284 1.486 0.040 0.672 1.000 1.000 CB 0.317 ? Z: 9 9.114 1.868 0.364 0.662 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 15 6.032 1.741 0.319 0.416 0.857 0.500 CB 0.894 Z: 6 2.424 1.620 0.107 0.300 0.800 0.400 CB 0.945 6 1.785 1.497 0.218 0.342 0.800 0.400 CB 0.650 ? Z: 6 2.348 1.321 0.228 0.283 0.800 0.200 O 1.032 Z: 11 6.368 1.609 0.490 0.625 0.900 0.500 CB 0.829 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.087 1.185 0.491 0.388 0.800 0.400 N 0.744 Z: 6 2.778 1.362 0.218 0.380 1.000 0.200 CB 0.850 Z: 8 12.017 1.895 0.461 0.851 1.000 0.857 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 6.482 1.804 0.577 0.744 0.625 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 7 6.935 1.727 0.342 0.564 0.833 0.833 CB 1.378 7 residues pruned to eliminate duplicates Z: 6 5.685 1.794 0.823 0.826 0.800 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 10 9.933 1.708 0.473 0.790 1.000 1.000 CB 1.020 16 residues pruned to eliminate duplicates Z: 12 10.151 1.583 0.831 0.792 0.909 0.909 CB 0.899 11 residues pruned to eliminate duplicates Z: 11 11.424 1.706 0.484 0.823 1.000 0.800 CB 1.079 11 residues pruned to eliminate duplicates Z: 15 9.169 1.632 0.691 0.613 0.857 0.714 CB 0.930 15 residues pruned to eliminate duplicates Z: 7 3.192 1.478 0.518 0.470 0.833 0.500 CB 0.718 7 residues pruned to eliminate duplicates 6 1.977 1.644 0.187 0.172 0.600 0.200 CB 1.124 ? Z: 8 4.192 1.610 0.060 0.409 1.000 0.571 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 5.621 1.717 0.340 0.619 0.800 0.800 CB 1.220 12 residues pruned to eliminate duplicates Z: 9 12.705 1.811 0.839 0.587 1.000 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 7 9.146 2.008 0.311 0.536 1.000 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 9 9.015 2.126 0.642 0.447 0.875 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 23 16.326 1.967 0.406 0.565 0.864 0.636 CB 1.368 23 residues pruned to eliminate duplicates Z: 19 20.408 2.022 0.558 0.668 0.889 0.667 CB 1.470 19 residues pruned to eliminate duplicates Z: 19 15.405 1.985 0.460 0.587 0.833 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 31 20.742 1.915 0.586 0.571 0.900 0.433 CB 1.293 32 residues pruned to eliminate duplicates Z: 7 6.085 1.691 0.534 0.371 0.833 0.333 O 1.319 Z: 10 9.997 1.784 0.521 0.689 0.889 0.333 CB 1.163 16 residues pruned to eliminate duplicates Z: 7 4.028 1.772 0.561 0.584 0.667 0.500 CB 0.823 7 residues pruned to eliminate duplicates Z: 16 12.601 1.728 0.500 0.599 0.933 0.400 CB 1.223 16 residues pruned to eliminate duplicates Z: 11 11.391 1.864 0.367 0.651 1.000 0.400 CB 1.228 11 residues pruned to eliminate duplicates Z: 15 10.027 1.762 0.256 0.572 0.929 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 15 11.710 1.757 0.462 0.568 0.857 0.571 CB 1.331 15 residues pruned to eliminate duplicates Z: 15 9.730 1.773 0.225 0.630 0.857 0.714 CB 1.236 17 residues pruned to eliminate duplicates Z: 9 14.330 1.895 0.586 0.914 1.000 1.000 CB 1.192 9 residues pruned to eliminate duplicates Z: 14 7.727 1.741 0.483 0.591 0.769 0.615 CB 0.989 14 residues pruned to eliminate duplicates Z: 19 12.489 1.714 0.441 0.762 1.000 0.722 CB 0.945 19 residues pruned to eliminate duplicates Z: 20 12.895 1.731 0.524 0.711 0.947 0.579 CB 0.977 19 residues pruned to eliminate duplicates Z: 16 11.995 1.767 0.443 0.852 0.933 0.800 CB 0.962 18 residues pruned to eliminate duplicates Z: 13 7.274 1.826 0.218 0.541 0.750 0.667 CB 1.209 11 residues pruned to eliminate duplicates Z: 6 3.201 1.581 0.332 0.446 0.600 0.400 O 1.197 Z: 16 12.274 1.683 0.949 0.751 0.867 0.467 CB 0.891 16 residues pruned to eliminate duplicates Z: 6 3.680 1.594 0.588 0.369 0.600 0.400 CB 1.246 Z: 19 8.252 1.595 0.834 0.808 0.833 0.500 CB 0.610 19 residues pruned to eliminate duplicates Z: 7 8.450 1.788 0.457 0.832 1.000 0.667 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 5.447 1.798 0.658 0.686 0.667 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 11 6.060 1.603 0.348 0.562 0.900 0.600 CB 0.928 10 residues pruned to eliminate duplicates Z: 8 7.708 1.779 0.391 0.786 1.000 0.857 CB 0.915 8 residues pruned to eliminate duplicates Z: 12 8.703 1.613 0.627 0.640 1.000 0.455 CB 0.877 8 residues pruned to eliminate duplicates Z: 7 4.932 1.878 0.350 0.363 0.833 0.833 CB 1.105 7 residues pruned to eliminate duplicates Z: 12 8.745 1.858 0.530 0.300 0.909 0.455 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 5.425 1.693 0.529 0.439 1.000 0.400 CA 0.998 6 residues pruned to eliminate duplicates Z: 11 5.345 1.853 0.189 0.253 0.900 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 6 2.930 1.379 0.384 0.412 0.800 0.400 CB 0.941 8 1.372 1.187 0.375 0.381 0.571 0.429 CB 0.631 ? Z: 7 3.875 1.494 0.478 0.513 1.000 0.833 CB 0.708 7 residues pruned to eliminate duplicates Z: 8 7.166 1.587 0.589 0.592 0.857 0.429 N 1.148 7 residues pruned to eliminate duplicates Z: 6 3.616 1.446 0.593 0.657 0.600 0.600 CB 1.011 Z: 6 2.240 1.774 0.155 0.806 1.000 0.400 CB 0.374 5 residues pruned to eliminate duplicates Z: 23 35.185 1.965 0.630 0.893 1.000 0.818 N 1.682 23 residues pruned to eliminate duplicates Z: 11 10.305 1.762 0.788 0.575 0.700 0.400 N 1.375 11 residues pruned to eliminate duplicates Z: 11 10.859 1.868 0.357 0.678 0.900 0.800 N 1.278 11 residues pruned to eliminate duplicates Z: 13 13.142 1.831 0.502 0.575 1.000 0.750 N 1.283 13 residues pruned to eliminate duplicates Z: 20 22.577 1.869 0.734 0.634 0.947 0.579 N 1.488 20 residues pruned to eliminate duplicates Z: 10 10.935 1.941 0.732 0.635 0.889 0.667 N 1.074 10 residues pruned to eliminate duplicates Z: 22 33.444 2.048 0.624 0.863 1.000 0.810 N 1.611 22 residues pruned to eliminate duplicates Z: 16 24.940 2.110 0.479 0.750 0.933 0.667 N 1.768 16 residues pruned to eliminate duplicates Z: 19 25.439 1.977 0.756 0.690 0.889 0.500 CB 1.633 19 residues pruned to eliminate duplicates Z: 20 23.835 1.997 0.478 0.763 0.895 0.526 CB 1.640 20 residues pruned to eliminate duplicates Z: 23 27.665 1.986 0.598 0.830 0.955 0.773 N 1.465 23 residues pruned to eliminate duplicates Z: 21 19.361 1.890 0.476 0.665 0.900 0.650 N 1.480 21 residues pruned to eliminate duplicates Z: 17 26.782 1.911 0.831 0.821 0.938 0.750 CB 1.545 17 residues pruned to eliminate duplicates Z: 20 33.001 2.026 0.830 0.880 0.947 0.632 CB 1.562 20 residues pruned to eliminate duplicates Z: 16 21.222 2.099 0.719 0.739 0.800 0.467 N 1.532 16 residues pruned to eliminate duplicates Z: 22 23.617 1.968 0.747 0.717 0.857 0.571 CB 1.437 22 residues pruned to eliminate duplicates Z: 22 20.123 1.883 0.510 0.678 0.952 0.667 CB 1.376 22 residues pruned to eliminate duplicates Z: 17 27.190 2.023 0.803 0.838 0.938 0.688 CB 1.485 17 residues pruned to eliminate duplicates Z: 22 22.208 1.905 0.769 0.728 0.905 0.476 CB 1.295 22 residues pruned to eliminate duplicates Z: 19 27.186 2.023 0.699 0.799 0.944 0.667 CB 1.519 19 residues pruned to eliminate duplicates Z: 8 2.988 1.593 0.315 0.238 0.714 0.571 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 8.362 1.831 0.572 0.725 1.000 0.200 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 7.589 1.932 0.748 0.615 0.889 0.333 CB 0.756 10 residues pruned to eliminate duplicates Z: 9 8.024 1.863 0.379 0.677 1.000 0.375 CB 0.938 9 residues pruned to eliminate duplicates Z: 26 9.199 1.577 0.538 0.529 0.880 0.520 CB 0.838 16 residues pruned to eliminate duplicates Z: 9 10.588 1.956 0.611 0.843 1.000 0.875 CB 0.884 9 residues pruned to eliminate duplicates Z: 10 14.127 1.904 0.809 0.850 1.000 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 8.312 1.743 0.531 0.602 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 15 9.034 1.650 0.576 0.839 1.000 0.643 CB 0.693 15 residues pruned to eliminate duplicates Z: 12 11.565 1.752 0.656 0.744 0.909 0.818 CB 1.062 12 residues pruned to eliminate duplicates Z: 15 11.053 1.731 0.534 0.854 0.929 0.786 CB 0.885 15 residues pruned to eliminate duplicates Z: 19 10.365 1.589 0.509 0.628 0.889 0.667 CB 1.016 15 residues pruned to eliminate duplicates Z: 14 12.592 1.705 0.679 0.884 1.000 0.846 CB 0.881 17 residues pruned to eliminate duplicates Z: 16 10.404 1.694 0.687 0.885 0.867 0.733 CB 0.784 16 residues pruned to eliminate duplicates Z: 11 12.885 1.778 0.762 0.817 0.900 0.400 CB 1.097 12 residues pruned to eliminate duplicates Z: 14 14.614 1.775 0.659 0.897 1.000 0.846 CB 0.985 13 residues pruned to eliminate duplicates Z: 15 10.894 1.702 0.456 0.813 0.857 0.643 CB 1.044 15 residues pruned to eliminate duplicates Z: 16 10.405 1.644 0.691 0.700 0.933 0.600 CB 0.863 16 residues pruned to eliminate duplicates Z: 8 2.982 1.462 0.912 0.443 0.571 0.143 CB 0.748 8 residues pruned to eliminate duplicates Z: 16 14.360 1.612 0.915 0.790 0.867 0.200 CB 1.075 16 residues pruned to eliminate duplicates Z: 15 12.133 1.623 1.228 0.816 0.857 0.357 CB 0.795 15 residues pruned to eliminate duplicates Z: 14 13.608 1.676 1.098 0.858 0.923 0.615 CB 0.856 14 residues pruned to eliminate duplicates Z: 8 2.222 1.458 0.177 0.226 0.714 0.429 N 0.944 Z: 16 8.489 1.729 0.355 0.696 0.933 0.733 CB 0.838 16 residues pruned to eliminate duplicates Z: 31 19.380 1.921 0.385 0.660 1.000 0.767 CB 1.146 39 residues pruned to eliminate duplicates Z: 7 4.590 1.522 0.230 0.660 1.000 0.333 CB 0.863 Z: 12 11.949 1.953 0.367 0.746 1.000 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 11 11.008 1.943 0.486 0.601 0.900 0.700 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 10.862 1.922 0.431 0.784 1.000 0.700 CB 0.973 11 residues pruned to eliminate duplicates Z: 15 11.496 1.792 0.391 0.763 1.000 0.500 CB 0.976 21 residues pruned to eliminate duplicates Z: 15 26.267 2.036 0.760 0.907 1.000 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 26 22.605 2.000 0.654 0.682 0.920 0.680 CB 1.256 26 residues pruned to eliminate duplicates Z: 26 27.359 2.040 0.671 0.685 0.960 0.640 CB 1.410 26 residues pruned to eliminate duplicates Z: 16 21.495 2.010 0.730 0.794 0.933 0.933 CB 1.322 22 residues pruned to eliminate duplicates Z: 21 19.536 1.889 0.687 0.790 0.950 0.600 CB 1.118 21 residues pruned to eliminate duplicates Z: 25 25.502 2.045 0.736 0.685 0.917 0.750 CB 1.349 25 residues pruned to eliminate duplicates Z: 18 18.504 2.029 0.508 0.756 0.941 0.647 CB 1.241 18 residues pruned to eliminate duplicates Z: 25 21.050 2.024 0.504 0.656 0.958 0.792 CB 1.274 25 residues pruned to eliminate duplicates Z: 26 21.410 1.978 0.534 0.658 0.960 0.680 CB 1.269 26 residues pruned to eliminate duplicates Z: 26 24.449 2.054 0.522 0.655 0.960 0.720 CB 1.410 26 residues pruned to eliminate duplicates Z: 24 28.249 2.133 0.635 0.681 0.957 0.609 CB 1.496 24 residues pruned to eliminate duplicates Z: 12 13.759 1.956 0.608 0.517 0.909 0.636 CB 1.427 12 residues pruned to eliminate duplicates Z: 31 19.774 1.870 0.627 0.632 0.900 0.633 CB 1.165 31 residues pruned to eliminate duplicates Z: 21 12.936 1.970 0.683 0.323 0.750 0.350 CB 1.414 21 residues pruned to eliminate duplicates Z: 30 27.563 2.003 0.624 0.673 1.000 0.552 CB 1.341 24 residues pruned to eliminate duplicates Z: 6 4.855 1.671 0.589 0.384 0.800 0.400 CB 1.157 6 residues pruned to eliminate duplicates Z: 6 7.782 1.943 0.914 0.254 0.800 0.400 O 1.552 6 residues pruned to eliminate duplicates Z: 26 9.480 1.692 0.437 0.438 0.760 0.480 CB 1.095 26 residues pruned to eliminate duplicates Z: 7 11.097 2.236 0.420 0.726 0.833 0.833 CB 1.396 7 residues pruned to eliminate duplicates Z: 8 12.192 2.113 0.511 0.642 0.857 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 7 11.807 2.225 0.630 0.658 0.833 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 8 9.321 1.986 0.295 0.615 0.857 0.571 CB 1.433 8 residues pruned to eliminate duplicates Z: 12 10.270 1.850 0.579 0.497 0.818 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 17 14.645 1.881 0.753 0.596 0.938 0.500 CB 1.080 17 residues pruned to eliminate duplicates Z: 8 10.686 2.162 0.941 0.612 0.714 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 23 13.762 1.977 0.547 0.356 0.864 0.500 CB 1.298 23 residues pruned to eliminate duplicates Z: 26 12.712 1.923 0.540 0.376 0.800 0.320 CB 1.225 26 residues pruned to eliminate duplicates Z: 23 16.957 2.003 0.591 0.420 0.909 0.591 CB 1.356 23 residues pruned to eliminate duplicates Z: 20 10.843 1.939 0.570 0.333 0.947 0.579 CB 1.035 20 residues pruned to eliminate duplicates Z: 16 12.853 1.972 0.736 0.359 0.867 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 16 8.414 1.972 0.490 0.362 0.933 0.667 CB 0.919 16 residues pruned to eliminate duplicates Z: 15 10.515 1.982 0.705 0.381 0.929 0.571 CB 1.016 15 residues pruned to eliminate duplicates Z: 15 9.316 1.950 0.432 0.331 0.786 0.357 CB 1.366 15 residues pruned to eliminate duplicates Z: 14 10.682 1.952 0.571 0.387 0.923 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 22 15.547 2.001 0.647 0.385 0.857 0.429 CB 1.358 22 residues pruned to eliminate duplicates Z: 14 14.591 2.037 1.044 0.324 0.923 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 16 11.374 1.993 0.558 0.268 0.867 0.333 CB 1.421 16 residues pruned to eliminate duplicates Z: 16 13.143 1.971 0.870 0.289 0.800 0.533 CB 1.459 16 residues pruned to eliminate duplicates Z: 21 13.721 2.006 0.564 0.364 0.900 0.450 CB 1.258 21 residues pruned to eliminate duplicates Z: 28 12.665 1.899 0.633 0.326 0.815 0.444 CB 1.168 27 residues pruned to eliminate duplicates Z: 9 8.320 1.523 0.813 0.737 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 5.903 1.623 0.275 0.814 0.800 0.400 CB 1.214 6 residues pruned to eliminate duplicates Z: 10 6.178 1.589 0.458 0.817 0.778 0.667 CB 0.867 10 residues pruned to eliminate duplicates Z: 11 6.928 1.603 0.434 0.531 1.000 0.600 CB 0.924 11 residues pruned to eliminate duplicates Z: 13 10.441 1.679 0.451 0.807 0.833 0.583 CB 1.136 14 residues pruned to eliminate duplicates Z: 9 7.612 1.625 0.124 0.845 1.000 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 14 11.523 1.663 0.397 0.801 0.846 0.846 CB 1.250 14 residues pruned to eliminate duplicates Z: 14 9.831 1.654 0.293 0.808 0.846 0.846 CB 1.153 14 residues pruned to eliminate duplicates Z: 13 14.033 1.689 0.623 0.831 1.000 0.750 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 13.836 1.648 0.456 0.873 1.000 0.833 CB 1.213 13 residues pruned to eliminate duplicates Z: 6 14.092 2.061 0.612 0.665 1.000 0.800 CB 1.628 8 residues pruned to eliminate duplicates Z: 6 10.681 1.779 0.561 0.770 1.000 0.800 N 1.354 6 residues pruned to eliminate duplicates Z: 9 6.426 1.838 0.346 0.407 0.875 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 20 9.445 1.905 0.214 0.403 0.842 0.316 CB 1.232 15 residues pruned to eliminate duplicates Z: 6 6.600 1.719 -0.079 0.787 1.000 0.400 CA 1.449 6 residues pruned to eliminate duplicates Z: 8 7.931 2.021 -0.068 0.513 1.000 0.286 CB 1.572 8 residues pruned to eliminate duplicates Z: 22 10.148 1.955 0.178 0.384 0.857 0.333 CB 1.270 20 residues pruned to eliminate duplicates Z: 6 7.027 1.898 0.356 0.585 0.800 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 10 5.219 1.930 0.264 0.332 0.778 0.333 CB 1.101 10 residues pruned to eliminate duplicates Z: 10 7.699 1.823 0.310 0.478 0.889 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 10 7.323 1.916 0.180 0.473 0.889 0.222 CB 1.249 10 residues pruned to eliminate duplicates Z: 23 8.698 1.910 0.263 0.339 0.727 0.182 CB 1.260 23 residues pruned to eliminate duplicates Z: 16 6.104 1.892 0.173 0.352 0.667 0.400 CB 1.250 33 residues pruned to eliminate duplicates Z: 7 7.705 1.707 0.446 0.414 1.000 0.500 O 1.394 9 residues pruned to eliminate duplicates Z: 6 3.720 1.399 0.782 0.799 1.000 0.200 CB 0.514 Z: 8 3.441 1.361 0.627 0.684 0.857 0.286 CB 0.579 6 residues pruned to eliminate duplicates Z: 6 3.899 1.521 0.355 0.296 0.800 0.600 O 1.329 6 residues pruned to eliminate duplicates Z: 15 7.802 1.770 0.275 0.323 0.929 0.714 CB 1.209 15 residues pruned to eliminate duplicates Z: 15 10.820 1.887 0.448 0.349 0.857 0.500 CB 1.454 12 residues pruned to eliminate duplicates Z: 6 7.135 1.604 0.447 0.475 1.000 0.400 N 1.411 6 residues pruned to eliminate duplicates Z: 12 10.031 1.878 0.294 0.321 1.000 0.455 N 1.516 12 residues pruned to eliminate duplicates Z: 13 6.313 1.763 0.284 0.242 0.917 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 14 6.835 1.718 0.242 0.256 0.923 0.385 CB 1.272 14 residues pruned to eliminate duplicates Z: 14 6.647 1.726 0.238 0.271 0.923 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 11 5.465 1.528 0.397 0.428 0.900 0.600 CB 0.970 11 residues pruned to eliminate duplicates Z: 9 6.250 1.549 0.719 0.419 0.875 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 7.359 1.697 0.959 0.546 0.800 0.600 CB 1.183 5 residues pruned to eliminate duplicates Z: 6 3.785 1.574 0.404 0.249 1.000 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 8 4.437 1.350 0.246 0.559 0.857 0.429 N 1.098 8 residues pruned to eliminate duplicates Z: 11 8.746 1.578 0.489 0.595 1.000 0.700 N 1.075 11 residues pruned to eliminate duplicates Z: 12 8.974 1.592 0.452 0.459 1.000 0.727 CB 1.221 11 residues pruned to eliminate duplicates Z: 11 8.069 1.397 0.324 0.819 1.000 0.700 O 1.046 11 residues pruned to eliminate duplicates Z: 6 3.674 1.425 0.406 0.580 0.800 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 16 11.045 1.518 0.516 0.589 1.000 0.667 CB 1.139 16 residues pruned to eliminate duplicates Z: 9 8.507 1.442 0.607 0.818 1.000 0.875 O 0.984 9 residues pruned to eliminate duplicates Z: 26 13.646 1.556 0.570 0.536 0.880 0.520 CB 1.225 29 residues pruned to eliminate duplicates Z: 13 10.823 1.454 0.390 0.876 1.000 0.833 O 1.123 12 residues pruned to eliminate duplicates Z: 11 7.776 1.401 0.285 0.832 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 7 5.743 1.394 0.738 0.690 0.833 0.833 N 0.976 7 residues pruned to eliminate duplicates Z: 8 9.544 1.427 0.514 0.844 1.000 0.857 O 1.243 8 residues pruned to eliminate duplicates Z: 6 12.149 2.041 0.803 0.477 1.000 0.600 N 1.510 8 residues pruned to eliminate duplicates Z: 8 8.379 1.732 0.819 0.545 0.714 0.571 N 1.347 7 residues pruned to eliminate duplicates Z: 6 11.971 1.801 0.446 0.869 1.000 0.800 CA 1.501 6 residues pruned to eliminate duplicates Z: 8 8.792 1.992 0.955 0.402 0.714 0.714 CB 1.325 8 residues pruned to eliminate duplicates Z: 9 5.994 1.761 0.330 0.230 1.000 0.250 CB 1.240 9 residues pruned to eliminate duplicates Z: 13 7.768 1.772 0.526 0.294 0.833 0.333 CB 1.253 13 residues pruned to eliminate duplicates Z: 15 17.069 1.858 0.739 0.708 0.857 0.500 CB 1.364 15 residues pruned to eliminate duplicates Z: 12 17.611 1.937 0.799 0.766 0.818 0.636 CB 1.471 12 residues pruned to eliminate duplicates Z: 14 19.339 1.803 0.731 0.769 1.000 0.769 CB 1.355 14 residues pruned to eliminate duplicates Z: 12 13.643 1.921 0.560 0.736 0.818 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 10 8.092 1.763 0.695 0.637 0.556 0.556 CB 1.429 10 residues pruned to eliminate duplicates Z: 14 11.711 1.841 0.771 0.550 0.692 0.462 CB 1.370 14 residues pruned to eliminate duplicates Z: 9 9.040 1.839 0.680 0.650 0.625 0.500 CA 1.439 9 residues pruned to eliminate duplicates Z: 18 14.583 1.835 0.653 0.685 0.765 0.529 CB 1.287 18 residues pruned to eliminate duplicates Z: 14 21.618 1.840 1.023 0.786 0.846 0.615 CB 1.481 14 residues pruned to eliminate duplicates Z: 18 22.311 1.986 0.621 0.584 1.000 0.706 CB 1.551 15 residues pruned to eliminate duplicates Z: 7 4.333 1.437 0.484 0.409 0.833 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 11 10.737 2.063 0.834 0.334 0.700 0.500 CB 1.537 11 residues pruned to eliminate duplicates Z: 16 20.996 2.035 0.579 0.591 1.000 0.667 CB 1.547 16 residues pruned to eliminate duplicates Z: 13 21.003 1.859 0.949 0.713 1.000 0.750 CA 1.379 13 residues pruned to eliminate duplicates Z: 18 27.478 2.027 0.796 0.652 1.000 0.706 CB 1.589 18 residues pruned to eliminate duplicates Z: 6 9.949 1.744 0.771 0.705 1.000 1.000 CA 1.196 6 residues pruned to eliminate duplicates Z: 21 20.202 1.993 0.836 0.478 0.900 0.700 CB 1.402 21 residues pruned to eliminate duplicates Z: 16 23.276 2.046 0.653 0.732 0.933 0.867 CB 1.545 16 residues pruned to eliminate duplicates Z: 17 23.882 2.036 0.759 0.674 0.938 0.812 CB 1.515 17 residues pruned to eliminate duplicates Z: 18 22.261 1.987 0.659 0.633 0.941 0.647 CB 1.536 18 residues pruned to eliminate duplicates Z: 12 19.302 1.888 0.911 0.716 0.909 0.727 CA 1.459 12 residues pruned to eliminate duplicates Z: 18 24.454 2.002 0.790 0.604 1.000 0.824 CB 1.500 18 residues pruned to eliminate duplicates Z: 9 18.647 1.812 1.089 0.811 1.000 0.875 CA 1.329 9 residues pruned to eliminate duplicates Z: 8 7.164 1.655 0.547 0.456 0.857 0.286 CB 1.290 8 residues pruned to eliminate duplicates Z: 8 6.475 1.657 0.472 0.513 0.857 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 3.627 1.557 0.295 0.624 1.000 0.500 CB 0.653 7 residues pruned to eliminate duplicates Z: 9 7.286 1.705 0.545 0.654 0.875 0.625 CB 0.968 9 residues pruned to eliminate duplicates Z: 11 6.066 1.666 0.374 0.601 1.000 0.700 CB 0.761 16 residues pruned to eliminate duplicates Z: 7 4.324 1.664 0.305 0.781 1.000 0.667 CB 0.635 7 residues pruned to eliminate duplicates Z: 13 5.832 1.535 0.407 0.582 1.000 0.667 CB 0.720 13 residues pruned to eliminate duplicates Z: 15 7.369 1.620 0.427 0.479 1.000 0.643 CB 0.871 14 residues pruned to eliminate duplicates Z: 11 4.772 1.724 -0.090 0.685 1.000 0.800 CB 0.812 15 residues pruned to eliminate duplicates Z: 7 4.752 1.805 0.651 0.821 0.833 0.333 CB 0.592 7 residues pruned to eliminate duplicates Z: 7 2.968 1.914 0.455 0.441 0.500 0.500 CB 0.924 7 residues pruned to eliminate duplicates Z: 13 8.034 1.864 0.448 0.389 0.833 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 18 6.950 1.710 0.478 0.529 0.882 0.647 CB 0.734 18 residues pruned to eliminate duplicates Z: 7 6.438 1.883 0.683 0.677 0.833 0.333 CB 0.845 7 residues pruned to eliminate duplicates Z: 23 11.721 1.728 0.179 0.505 0.955 0.500 CB 1.278 21 residues pruned to eliminate duplicates Z: 6 3.163 1.452 0.418 0.419 0.800 0.400 N 0.935 6 residues pruned to eliminate duplicates Z: 9 3.530 1.677 -0.105 0.271 0.875 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 11 4.806 1.616 0.079 0.438 0.800 0.500 N 1.162 11 residues pruned to eliminate duplicates Z: 20 7.222 1.643 0.127 0.379 0.842 0.158 CB 1.208 20 residues pruned to eliminate duplicates Z: 11 6.210 1.598 0.068 0.520 0.900 0.200 CB 1.254 11 residues pruned to eliminate duplicates Z: 12 4.528 1.573 -0.002 0.449 0.818 0.364 CB 1.119 12 residues pruned to eliminate duplicates Z: 11 4.836 1.519 0.184 0.431 0.800 0.400 CB 1.142 11 residues pruned to eliminate duplicates Z: 12 6.941 1.748 0.301 0.481 0.909 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 11 8.987 1.853 0.627 0.570 0.800 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 12 8.154 1.719 0.577 0.577 0.909 0.818 CB 0.926 12 residues pruned to eliminate duplicates Z: 9 9.241 1.891 0.549 0.650 0.750 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 7.675 1.893 0.304 0.648 0.750 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 9 9.117 1.861 0.308 0.646 0.875 0.500 CB 1.321 9 residues pruned to eliminate duplicates Z: 11 7.697 1.770 0.433 0.528 0.800 0.400 CB 1.167 11 residues pruned to eliminate duplicates Z: 12 10.985 1.853 0.669 0.589 0.818 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 10.539 1.796 0.418 0.597 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 11.570 1.784 0.571 0.590 1.000 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 11.511 1.787 0.541 0.578 1.000 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 14 8.348 1.779 0.560 0.510 0.846 0.615 CB 0.976 14 residues pruned to eliminate duplicates Z: 8 6.264 1.679 0.470 0.444 1.000 0.429 CB 1.016 7 residues pruned to eliminate duplicates Z: 6 4.761 1.451 0.335 0.606 1.000 0.800 N 0.994 4 residues pruned to eliminate duplicates Z: 6 5.559 1.662 0.490 0.392 1.000 0.600 CA 1.126 6 residues pruned to eliminate duplicates Z: 7 5.355 2.053 0.532 0.450 0.833 0.667 CB 0.878 9 residues pruned to eliminate duplicates Z: 6 3.052 1.729 0.718 0.879 1.000 1.000 CB 0.333 Z: 6 5.429 1.811 1.233 0.748 0.800 0.600 CB 0.601 5 residues pruned to eliminate duplicates Z: 6 4.835 1.818 1.191 0.754 0.800 0.800 CB 0.541 6 residues pruned to eliminate duplicates Z: 8 4.629 1.577 0.821 0.771 0.857 0.714 CB 0.559 7 residues pruned to eliminate duplicates Z: 6 8.769 1.761 0.790 0.785 1.000 0.800 CB 0.968 8 residues pruned to eliminate duplicates Z: 11 7.078 1.542 0.651 0.669 1.000 0.700 CB 0.752 4 residues pruned to eliminate duplicates Z: 6 6.613 1.748 0.819 0.273 0.800 0.800 CA 1.504 Z: 9 11.552 2.093 0.927 0.513 0.875 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 17 18.751 2.106 0.684 0.543 1.000 0.812 CB 1.267 17 residues pruned to eliminate duplicates Z: 16 15.407 2.155 0.517 0.470 0.933 0.733 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 17.391 2.173 0.718 0.488 0.875 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 16 14.544 2.123 0.454 0.582 0.933 0.800 CB 1.205 16 residues pruned to eliminate duplicates Z: 15 13.516 2.182 0.412 0.620 0.857 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 19 11.777 2.063 0.549 0.453 0.833 0.611 CB 1.093 19 residues pruned to eliminate duplicates Z: 19 17.347 2.091 0.882 0.522 0.889 0.722 CB 1.143 19 residues pruned to eliminate duplicates Z: 20 12.602 1.887 0.588 0.510 0.842 0.579 CB 1.134 20 residues pruned to eliminate duplicates Z: 17 17.225 1.999 0.437 0.605 0.938 0.562 CB 1.448 20 residues pruned to eliminate duplicates Z: 6 6.908 1.801 0.339 0.387 1.000 0.600 N 1.444 5 residues pruned to eliminate duplicates Z: 11 13.241 2.037 0.583 0.539 0.800 0.500 CA 1.562 11 residues pruned to eliminate duplicates Z: 18 14.907 2.018 0.513 0.532 0.941 0.647 CB 1.219 18 residues pruned to eliminate duplicates Z: 13 16.841 1.973 0.521 0.815 1.000 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 32 16.332 1.924 0.542 0.504 0.806 0.645 CB 1.221 32 residues pruned to eliminate duplicates Z: 20 18.491 1.902 0.755 0.475 0.842 0.684 CB 1.549 16 residues pruned to eliminate duplicates Z: 23 26.922 2.034 0.518 0.846 0.955 0.864 CB 1.447 23 residues pruned to eliminate duplicates Z: 20 15.620 1.935 0.665 0.490 0.789 0.684 CA 1.423 20 residues pruned to eliminate duplicates Z: 25 25.283 2.055 0.662 0.619 0.958 0.625 CB 1.408 25 residues pruned to eliminate duplicates Z: 23 30.827 2.098 0.743 0.895 0.955 0.955 CB 1.350 23 residues pruned to eliminate duplicates Z: 40 29.815 2.098 0.682 0.591 0.923 0.692 CB 1.344 44 residues pruned to eliminate duplicates Z: 25 28.481 2.061 0.596 0.895 1.000 0.833 CB 1.267 25 residues pruned to eliminate duplicates Z: 19 17.996 2.125 0.642 0.636 0.833 0.667 CB 1.284 19 residues pruned to eliminate duplicates Z: 25 25.154 2.130 0.770 0.581 0.833 0.625 CB 1.513 25 residues pruned to eliminate duplicates Z: 32 24.663 1.939 0.581 0.611 0.903 0.645 CB 1.440 32 residues pruned to eliminate duplicates Z: 32 25.738 1.994 0.654 0.619 0.839 0.677 CB 1.493 32 residues pruned to eliminate duplicates Z: 26 36.180 2.157 0.605 0.775 1.000 0.760 CB 1.639 26 residues pruned to eliminate duplicates Z: 32 29.182 2.070 0.636 0.700 0.903 0.742 CB 1.428 32 residues pruned to eliminate duplicates Z: 37 29.991 2.009 0.730 0.661 0.917 0.694 CB 1.352 37 residues pruned to eliminate duplicates Z: 29 32.718 2.078 0.613 0.762 0.964 0.786 CB 1.515 29 residues pruned to eliminate duplicates Z: 28 21.169 1.997 0.525 0.638 0.889 0.704 CB 1.323 28 residues pruned to eliminate duplicates Z: 33 34.589 2.061 0.900 0.704 0.906 0.688 CB 1.431 33 residues pruned to eliminate duplicates Z: 33 32.963 2.076 0.870 0.671 0.906 0.688 CB 1.414 33 residues pruned to eliminate duplicates Z: 13 9.624 1.949 0.505 0.677 0.833 0.667 CB 0.966 13 residues pruned to eliminate duplicates Z: 13 15.072 1.735 0.935 0.704 0.917 0.667 CB 1.174 11 residues pruned to eliminate duplicates 526 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 9 D: 7 E: 6 F: 6 G: 6 H: 6 I: 15 J: 6 K: 6 L: 12 M: 33 N: 24 O: 12 P: 7 Q: 6 R: 7 S: 22 T: 20 U: 16 V: 32 W: 33 X: 13 Y: 21 Z: 8 Z: 8 Z: 7 Z: 17 Z: 23 Z: 42 Z: 8 Z: 8 Z: 6 Z: 53 CC for partial structure against native data = 25.44 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.539, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.729, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3099 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: 12 10.372 1.788 0.714 0.786 1.000 0.545 CB 0.794 B: 22 28.947 1.978 0.721 0.895 0.905 0.571 CB 1.470 C: 21 23.960 2.061 0.491 0.813 0.900 0.750 CB 1.474 D: 32 12.423 1.947 0.570 0.330 0.774 0.452 CB 1.135 E: 8 8.939 1.597 0.950 0.606 0.857 0.571 CA 1.144 F: 26 24.480 2.044 0.672 0.617 0.960 0.560 CB 1.336 17 residues pruned to eliminate duplicates G: 26 30.993 2.000 0.744 0.813 0.960 0.760 CB 1.410 21 residues pruned to eliminate duplicates H: 8 9.841 2.077 0.487 0.544 0.714 0.571 CB 1.615 I: 17 20.780 1.910 0.895 0.830 0.875 0.562 CB 1.234 17 residues pruned to eliminate duplicates J: 11 20.064 1.832 0.645 0.799 1.000 0.600 CA 1.621 11 residues pruned to eliminate duplicates K: 9 5.959 1.920 0.776 0.433 0.750 0.500 CB 0.883 L: 18 28.465 2.128 0.686 0.899 1.000 1.000 CB 1.375 22 residues pruned to eliminate duplicates M: 12 3.479 1.839 0.461 0.223 0.636 0.273 CB 0.848 12 residues pruned to eliminate duplicates N: 21 27.311 1.991 0.305 0.910 1.000 0.800 CB 1.667 21 residues pruned to eliminate duplicates O: 21 27.131 2.020 0.497 0.878 0.900 0.800 CA 1.617 21 residues pruned to eliminate duplicates P: 27 24.944 1.981 0.619 0.715 1.000 0.731 CB 1.256 27 residues pruned to eliminate duplicates Q: 20 25.105 2.031 0.493 0.894 0.895 0.789 CB 1.522 20 residues pruned to eliminate duplicates R: 8 4.954 1.804 0.174 0.298 1.000 0.143 O 1.107 S: 24 16.053 1.967 0.444 0.582 0.826 0.609 CB 1.318 T: 20 11.404 1.932 0.145 0.526 0.895 0.526 CB 1.289 20 residues pruned to eliminate duplicates U: 30 21.847 1.946 0.619 0.653 0.966 0.448 CB 1.156 27 residues pruned to eliminate duplicates V: 15 24.892 2.104 0.633 0.875 1.000 0.786 CB 1.408 15 residues pruned to eliminate duplicates W: 11 16.187 2.066 0.613 0.867 0.900 0.900 CB 1.249 11 residues pruned to eliminate duplicates X: 10 8.204 1.788 0.612 0.787 0.889 0.778 CB 0.829 Y: 7 6.628 1.764 0.228 0.816 1.000 0.833 CB 0.949 Z: 13 15.183 1.844 0.739 0.837 0.917 0.750 CB 1.115 Z: 11 8.706 1.996 0.468 0.368 0.800 0.600 CB 1.354 Z: 9 5.661 2.025 0.566 0.871 0.875 0.875 CB 0.526 Z: 19 11.719 1.997 0.265 0.564 0.833 0.556 CB 1.233 19 residues pruned to eliminate duplicates Z: 17 22.625 1.998 0.828 0.831 0.938 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 22 9.025 1.958 0.285 0.327 0.905 0.381 CB 1.045 12 residues pruned to eliminate duplicates Z: 11 7.608 2.007 0.541 0.472 0.900 0.700 CB 0.889 11 residues pruned to eliminate duplicates Z: 16 5.927 1.763 0.275 0.205 0.733 0.333 CB 1.316 Z: 18 26.832 1.927 0.706 0.884 0.941 0.706 CB 1.520 18 residues pruned to eliminate duplicates Z: 21 32.015 2.032 0.536 0.871 1.000 0.750 CB 1.673 21 residues pruned to eliminate duplicates Z: 23 12.261 1.868 0.311 0.514 0.864 0.500 CB 1.219 23 residues pruned to eliminate duplicates Z: 8 5.559 1.504 0.260 0.650 0.857 0.429 CB 1.125 Z: 13 13.725 2.082 0.586 0.606 0.833 0.667 CB 1.302 Z: 17 5.968 1.698 0.337 0.297 0.625 0.500 CB 1.320 Z: 7 9.327 1.692 0.205 0.862 1.000 0.833 CB 1.370 Z: 24 27.881 1.841 0.603 0.911 0.957 0.739 CB 1.460 24 residues pruned to eliminate duplicates Z: 17 11.213 1.753 0.814 0.445 0.812 0.500 CB 1.149 17 residues pruned to eliminate duplicates Z: 8 13.024 1.822 0.320 0.881 1.000 1.000 CB 1.483 7 residues pruned to eliminate duplicates Z: 8 7.182 2.039 0.264 0.494 0.857 0.571 CB 1.235 Z: 17 7.862 1.675 0.692 0.365 0.812 0.625 CB 0.986 15 residues pruned to eliminate duplicates Z: 7 8.032 1.785 0.356 0.789 0.833 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 19 12.722 1.926 0.278 0.628 0.833 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 24 31.295 2.072 0.629 0.886 1.000 0.826 CB 1.395 36 residues pruned to eliminate duplicates Z: 7 13.397 1.682 0.795 0.882 1.000 1.000 N 1.311 8 residues pruned to eliminate duplicates Z: 8 8.297 1.968 0.454 0.474 0.857 0.571 CB 1.312 8 residues pruned to eliminate duplicates Z: 11 11.426 1.785 0.520 0.867 1.000 0.800 CB 0.975 10 residues pruned to eliminate duplicates Z: 12 4.894 1.684 0.107 0.411 0.818 0.636 CB 1.061 8 residues pruned to eliminate duplicates Z: 15 15.283 1.855 0.397 0.785 0.929 0.857 CB 1.321 16 residues pruned to eliminate duplicates Z: 15 14.509 1.640 0.499 0.830 0.929 0.714 CB 1.278 Z: 6 13.631 2.120 0.683 0.873 1.000 1.000 CB 1.244 8 residues pruned to eliminate duplicates Z: 22 17.477 1.945 0.558 0.561 0.905 0.571 CB 1.312 24 residues pruned to eliminate duplicates Z: 10 4.719 1.755 0.634 0.784 0.778 0.444 CB 0.549 Z: 10 14.734 1.891 0.907 0.865 0.889 0.778 CB 1.122 Z: 20 27.204 2.003 0.345 0.905 1.000 0.895 CB 1.649 20 residues pruned to eliminate duplicates Z: 8 7.738 1.727 0.776 0.485 0.714 0.571 N 1.355 Z: 11 15.815 1.971 1.026 0.852 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 23 27.470 2.067 0.881 0.853 0.909 0.727 CB 1.225 26 residues pruned to eliminate duplicates Z: 27 25.654 1.967 0.736 0.705 0.962 0.731 CB 1.271 27 residues pruned to eliminate duplicates Z: 10 16.534 1.841 0.858 0.820 0.889 0.556 N 1.373 10 residues pruned to eliminate duplicates Z: 11 16.741 1.977 0.614 0.795 1.000 0.800 CB 1.282 11 residues pruned to eliminate duplicates Z: 7 4.334 1.932 -0.100 0.448 0.833 0.500 CB 1.288 Z: 13 7.134 2.030 0.464 0.393 0.583 0.417 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 2.957 1.479 0.463 0.237 0.833 0.333 CB 0.908 Z: 15 8.689 1.913 0.460 0.350 0.786 0.357 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 11.680 1.779 0.769 0.803 0.778 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 14 23.201 2.021 0.762 0.896 0.846 0.538 N 1.529 14 residues pruned to eliminate duplicates Z: 11 10.742 1.947 0.288 0.675 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 8.332 1.814 0.933 0.848 1.000 0.800 CB 0.788 6 residues pruned to eliminate duplicates Z: 9 4.100 1.770 0.055 0.287 1.000 0.500 CB 0.986 Z: 9 4.882 1.354 0.855 0.521 0.750 0.375 CB 0.898 Z: 6 4.050 1.957 -0.036 0.794 0.600 0.600 CB 1.236 Z: 6 6.481 1.907 0.827 0.793 0.600 0.400 CB 1.072 6 residues pruned to eliminate duplicates Z: 13 17.060 1.973 0.167 0.869 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 22 26.478 1.936 0.660 0.914 0.905 0.476 CB 1.406 22 residues pruned to eliminate duplicates Z: 16 8.450 1.983 0.172 0.435 0.933 0.467 CB 1.076 16 residues pruned to eliminate duplicates Z: 6 5.404 2.034 -0.149 0.655 0.800 0.600 CB 1.511 Z: 11 22.656 1.922 1.123 0.809 0.900 0.800 N 1.491 11 residues pruned to eliminate duplicates Z: 8 5.582 1.840 0.231 0.654 0.714 0.429 CB 1.130 Z: 9 4.862 1.504 0.224 0.423 0.875 0.500 N 1.157 Z: 22 36.536 2.118 1.055 0.917 1.000 0.810 CB 1.293 23 residues pruned to eliminate duplicates Z: 14 13.914 1.907 0.397 0.686 0.846 0.615 CB 1.444 14 residues pruned to eliminate duplicates Z: 6 2.931 1.702 0.118 0.310 0.600 0.400 O 1.417 Z: 11 12.972 1.773 0.369 0.885 1.000 0.700 CB 1.220 14 residues pruned to eliminate duplicates Z: 21 29.606 1.937 0.738 0.913 0.950 0.600 CB 1.465 21 residues pruned to eliminate duplicates Z: 8 3.773 1.961 0.656 0.861 1.000 0.857 CB 0.323 Z: 19 34.175 2.002 1.033 0.940 0.944 0.611 CB 1.456 20 residues pruned to eliminate duplicates Z: 8 5.768 1.576 0.434 0.536 0.857 0.571 CB 1.086 Z: 25 11.732 1.810 0.430 0.548 0.792 0.417 CB 1.116 25 residues pruned to eliminate duplicates Z: 10 7.075 1.691 0.260 0.453 1.000 0.667 CB 1.161 Z: 11 3.408 1.688 0.638 0.331 0.700 0.500 CB 0.670 12 residues pruned to eliminate duplicates Z: 13 5.736 1.657 0.860 0.796 0.667 0.333 CB 0.622 Z: 7 5.587 1.604 0.560 0.856 1.000 0.833 CB 0.672 7 residues pruned to eliminate duplicates Z: 12 14.600 1.801 0.426 0.862 1.000 0.909 CB 1.259 12 residues pruned to eliminate duplicates Z: 6 10.926 1.786 0.618 0.764 1.000 0.800 N 1.338 6 residues pruned to eliminate duplicates Z: 6 4.055 1.974 -0.109 0.371 1.000 0.400 O 1.184 6 residues pruned to eliminate duplicates Z: 10 8.592 1.381 0.719 0.856 0.889 0.889 CB 1.001 Z: 14 21.977 1.907 0.861 0.771 1.000 0.769 CB 1.352 12 residues pruned to eliminate duplicates Z: 10 12.042 1.923 0.480 0.834 0.889 0.889 CB 1.189 10 residues pruned to eliminate duplicates Z: 6 7.435 1.643 0.468 0.763 0.800 0.600 N 1.365 Z: 7 7.819 1.928 0.545 0.322 0.833 0.667 CA 1.564 17 residues pruned to eliminate duplicates Z: 6 5.298 1.313 1.075 0.537 0.800 0.600 N 1.048 Z: 18 11.634 2.050 0.506 0.291 0.941 0.647 CB 1.227 18 residues pruned to eliminate duplicates Z: 12 9.140 2.003 0.591 0.419 0.727 0.636 CB 1.293 14 residues pruned to eliminate duplicates Z: 20 12.921 1.992 0.485 0.434 0.947 0.737 CB 1.133 18 residues pruned to eliminate duplicates Z: 11 6.438 1.949 0.348 0.713 0.800 0.500 CB 0.798 9 residues pruned to eliminate duplicates Z: 9 2.709 1.492 0.337 0.263 0.625 0.375 CB 1.007 Z: 6 3.042 1.956 -0.129 0.845 1.000 0.600 CB 0.593 Z: 22 31.107 2.096 0.712 0.878 1.000 0.952 CB 1.373 22 residues pruned to eliminate duplicates Z: 27 26.613 2.002 0.637 0.730 0.962 0.769 CB 1.347 27 residues pruned to eliminate duplicates Z: 11 11.323 1.768 0.816 0.708 0.700 0.400 CB 1.319 10 residues pruned to eliminate duplicates Z: 19 10.595 1.900 0.518 0.307 0.778 0.444 CB 1.379 19 residues pruned to eliminate duplicates Z: 9 5.100 1.812 0.413 0.456 0.750 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 11 23.683 1.939 0.833 0.884 1.000 1.000 CA 1.522 11 residues pruned to eliminate duplicates Z: 8 5.467 1.722 0.056 0.484 1.000 0.714 CB 1.155 Z: 14 7.808 1.703 0.340 0.422 0.846 0.538 CB 1.217 10 residues pruned to eliminate duplicates Z: 23 26.076 2.100 0.493 0.927 1.000 0.955 CB 1.242 23 residues pruned to eliminate duplicates Z: 9 5.428 1.856 0.180 0.368 0.750 0.375 CB 1.346 7 residues pruned to eliminate duplicates Z: 16 12.112 2.014 0.435 0.522 0.867 0.467 CB 1.223 14 residues pruned to eliminate duplicates Z: 8 6.136 1.526 0.230 0.778 0.857 0.571 O 1.128 Z: 6 3.040 1.605 0.418 0.287 0.800 0.200 CB 0.949 6 residues pruned to eliminate duplicates Z: 17 15.358 1.995 0.484 0.760 0.938 0.562 CB 1.098 17 residues pruned to eliminate duplicates Z: 9 7.922 1.592 0.430 0.862 1.000 0.625 CB 0.903 8 residues pruned to eliminate duplicates Z: 15 17.787 1.717 0.635 0.805 0.929 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 6 15.804 1.971 0.741 0.863 1.000 0.600 CB 1.511 7 residues pruned to eliminate duplicates Z: 13 14.931 1.810 0.537 0.804 0.833 0.750 CB 1.427 13 residues pruned to eliminate duplicates Z: 10 6.754 1.774 0.740 0.278 0.778 0.667 CB 1.205 Z: 10 5.465 1.728 0.210 0.324 0.889 0.556 CB 1.190 Z: 8 6.425 1.866 0.360 0.739 0.857 0.571 CB 0.901 6 residues pruned to eliminate duplicates Z: 6 5.882 1.775 0.165 0.647 1.000 0.400 CB 1.109 5 residues pruned to eliminate duplicates Z: 17 11.061 1.803 0.467 0.458 0.938 0.562 CB 1.163 22 residues pruned to eliminate duplicates Z: 11 6.035 1.559 0.380 0.375 0.800 0.500 N 1.266 Z: 12 8.567 1.591 0.518 0.712 0.909 0.364 N 0.971 Z: 20 30.400 1.980 0.700 0.877 0.947 0.474 N 1.589 20 residues pruned to eliminate duplicates Z: 7 2.852 1.460 0.175 0.452 0.667 0.667 O 1.069 Z: 10 14.471 1.785 0.689 0.846 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates Z: 16 6.609 1.735 0.094 0.457 0.933 0.600 CB 1.006 9 residues pruned to eliminate duplicates Z: 13 19.165 1.746 1.016 0.856 1.000 0.667 CB 1.159 12 residues pruned to eliminate duplicates Z: 13 8.018 1.693 0.532 0.548 0.833 0.833 CB 1.022 14 residues pruned to eliminate duplicates Z: 8 9.542 1.599 0.475 0.835 1.000 0.857 CB 1.145 8 residues pruned to eliminate duplicates Z: 13 17.125 1.726 0.455 0.792 1.000 0.583 CA 1.524 14 residues pruned to eliminate duplicates Z: 13 12.742 1.773 0.771 0.819 0.833 0.500 CB 1.066 10 residues pruned to eliminate duplicates Z: 7 5.904 1.762 0.253 0.435 0.833 0.500 CB 1.401 Z: 6 6.795 1.709 0.951 0.577 0.800 0.400 CB 1.058 Z: 9 4.091 1.816 0.063 0.413 0.875 0.375 CB 0.938 Z: 11 8.332 1.704 0.593 0.865 0.900 0.900 CB 0.790 9 residues pruned to eliminate duplicates Z: 6 5.397 1.603 0.128 0.880 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 10 3.732 1.680 0.237 0.268 0.778 0.333 CB 1.002 11 residues pruned to eliminate duplicates Z: 11 13.038 1.817 0.953 0.830 1.000 0.500 CB 0.874 13 residues pruned to eliminate duplicates Z: 10 3.866 1.794 0.259 0.415 1.000 0.667 CB 0.623 10 residues pruned to eliminate duplicates Z: 6 6.025 1.589 0.402 0.734 0.800 0.400 N 1.226 6 residues pruned to eliminate duplicates Z: 9 4.463 1.419 0.073 0.569 0.875 0.500 O 1.108 6 residues pruned to eliminate duplicates Z: 7 3.343 1.982 -0.088 0.396 0.833 0.333 CB 1.011 7 residues pruned to eliminate duplicates Z: 10 14.282 2.026 0.661 0.660 0.889 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 8 4.204 1.584 -0.014 0.416 1.000 0.857 CB 1.111 7 residues pruned to eliminate duplicates Z: 18 12.171 2.020 0.400 0.618 0.765 0.588 CB 1.222 18 residues pruned to eliminate duplicates Z: 24 28.448 2.076 0.573 0.889 1.000 0.870 CB 1.308 23 residues pruned to eliminate duplicates Z: 8 5.107 1.581 0.201 0.783 0.857 0.571 CB 0.925 Z: 8 2.868 1.345 0.257 0.432 0.714 0.429 O 0.962 Z: 9 7.803 1.694 0.531 0.648 0.875 0.250 O 1.060 Z: 13 20.830 1.869 0.727 0.880 0.917 0.417 CB 1.473 14 residues pruned to eliminate duplicates Z: 10 7.047 1.731 0.270 0.562 0.667 0.333 CB 1.511 Z: 22 26.559 1.938 0.546 0.882 0.952 0.762 CB 1.470 30 residues pruned to eliminate duplicates Z: 13 6.677 1.695 0.806 0.863 1.000 0.917 CB 0.462 Z: 10 16.778 1.746 0.862 0.747 1.000 0.556 CA 1.380 10 residues pruned to eliminate duplicates Z: 7 8.769 1.770 0.328 0.600 1.000 0.667 CB 1.384 6 residues pruned to eliminate duplicates Z: 13 6.165 1.666 0.234 0.480 1.000 0.583 CB 0.883 11 residues pruned to eliminate duplicates Z: 7 4.302 1.924 -0.122 0.411 0.833 0.500 CB 1.369 Z: 6 2.555 1.449 0.175 0.315 1.000 0.600 CB 0.823 Z: 9 4.298 1.545 0.185 0.521 0.750 0.750 N 1.084 Z: 23 34.978 2.012 1.116 0.855 0.955 0.773 CB 1.354 23 residues pruned to eliminate duplicates Z: 6 2.105 1.273 1.260 0.594 0.600 0.400 CB 0.499 Z: 10 3.322 1.451 0.088 0.455 0.667 0.444 N 1.102 Z: 8 2.768 1.384 0.511 0.209 0.714 0.286 O 0.988 Z: 9 9.125 1.897 0.284 0.653 0.875 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 17 24.757 2.016 0.631 0.875 1.000 0.875 CB 1.369 17 residues pruned to eliminate duplicates Z: 8 10.092 1.666 0.605 0.474 1.000 0.571 N 1.465 Z: 13 9.593 1.609 0.405 0.734 0.917 0.833 O 1.083 13 residues pruned to eliminate duplicates Z: 6 4.086 1.332 0.281 0.524 1.000 0.600 O 1.045 Z: 10 6.724 1.580 0.454 0.530 0.889 0.444 N 1.065 10 residues pruned to eliminate duplicates Z: 8 3.172 1.433 0.596 0.468 0.857 0.714 CB 0.631 Z: 13 16.917 1.812 0.775 0.823 0.833 0.333 CB 1.378 13 residues pruned to eliminate duplicates Z: 9 12.968 2.017 0.785 0.896 1.000 1.000 CB 0.912 9 residues pruned to eliminate duplicates Z: 6 6.144 1.505 0.529 0.634 1.000 0.400 N 1.053 Z: 13 11.028 1.883 0.794 0.835 0.917 0.917 CB 0.770 9 residues pruned to eliminate duplicates Z: 11 4.938 1.548 0.346 0.360 0.800 0.300 CB 1.090 Z: 8 9.155 1.732 0.266 0.703 1.000 0.714 CB 1.312 Z: 12 15.091 1.890 0.533 0.720 1.000 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 10 4.590 1.761 0.365 0.180 0.778 0.333 CB 1.204 Z: 6 4.001 1.627 0.253 0.547 0.800 0.800 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 4.580 1.973 -0.082 0.554 0.800 0.200 CB 1.341 Z: 6 4.688 1.741 0.374 0.686 0.600 0.600 CB 1.231 Z: 6 2.273 1.631 0.026 0.277 0.800 0.200 CB 0.977 Z: 8 7.758 1.865 -0.012 0.771 1.000 0.714 CB 1.252 Z: 13 10.860 1.719 0.700 0.389 0.833 0.583 N 1.448 18 residues pruned to eliminate duplicates Z: 9 5.966 1.536 0.782 0.432 0.750 0.750 N 1.103 Z: 8 5.735 1.443 0.299 0.644 1.000 0.571 C 1.011 Z: 10 8.523 1.561 0.452 0.850 0.889 0.889 O 1.045 10 residues pruned to eliminate duplicates Z: 13 9.468 2.076 0.408 0.507 0.833 0.417 CB 1.114 13 residues pruned to eliminate duplicates Z: 12 15.216 1.831 0.594 0.636 0.909 0.818 CB 1.523 12 residues pruned to eliminate duplicates Z: 9 5.131 1.619 0.217 0.518 0.875 0.375 CB 1.034 9 residues pruned to eliminate duplicates Z: 15 9.349 1.653 0.358 0.528 0.857 0.357 N 1.262 10 residues pruned to eliminate duplicates Z: 7 2.262 1.468 0.725 0.265 0.500 0.167 CB 0.953 Z: 8 5.812 2.112 0.736 0.260 0.571 0.286 CB 1.380 8 residues pruned to eliminate duplicates Z: 10 10.991 1.537 0.492 0.824 1.000 0.778 CB 1.207 Z: 23 35.193 2.103 0.915 0.910 0.955 0.864 CB 1.384 23 residues pruned to eliminate duplicates 6 1.730 1.754 0.143 0.709 1.000 1.000 CB 0.319 ? Z: 9 3.110 1.511 0.450 0.314 0.750 0.625 CB 0.823 Z: 11 13.041 1.658 0.934 0.803 1.000 0.700 CB 0.987 11 residues pruned to eliminate duplicates Z: 13 7.746 1.759 0.387 0.499 0.917 0.750 CB 1.001 13 residues pruned to eliminate duplicates 6 1.687 1.282 0.224 0.300 0.800 0.800 CB 0.751 ? Z: 6 3.254 1.298 0.571 0.347 0.800 0.400 CB 1.052 Z: 8 4.647 1.430 0.368 0.776 0.857 0.571 CB 0.821 Z: 13 7.240 1.844 0.787 0.572 0.917 0.750 CB 0.645 21 residues pruned to eliminate duplicates Z: 6 3.811 1.513 0.089 0.328 1.000 0.400 C 1.249 Z: 15 12.578 1.567 0.877 0.746 0.929 0.643 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 4.722 1.890 0.788 0.379 0.750 0.625 CB 0.750 Z: 17 14.852 1.938 0.554 0.594 0.875 0.562 CB 1.288 26 residues pruned to eliminate duplicates Z: 12 8.787 1.655 0.380 0.858 0.909 0.818 CB 0.940 18 residues pruned to eliminate duplicates Z: 7 6.100 1.775 0.236 0.579 0.833 0.833 CB 1.262 Z: 10 7.230 1.826 0.355 0.646 0.889 0.667 CB 0.956 10 residues pruned to eliminate duplicates Z: 7 3.188 1.456 0.115 0.584 0.667 0.500 N 1.109 Z: 14 17.536 1.803 0.920 0.851 0.923 0.692 CB 1.127 14 residues pruned to eliminate duplicates Z: 11 6.134 1.849 0.293 0.367 0.800 0.500 CB 1.170 8 residues pruned to eliminate duplicates Z: 9 3.701 1.414 1.046 0.297 0.625 0.250 CB 0.908 Z: 7 2.712 1.259 0.923 0.497 0.667 0.333 C 0.688 Z: 6 2.281 1.396 0.151 0.486 0.600 0.600 O 1.073 Z: 12 10.667 1.682 0.687 0.879 0.909 0.818 CB 0.905 11 residues pruned to eliminate duplicates Z: 8 10.723 1.746 0.407 0.908 1.000 1.000 CB 1.172 8 residues pruned to eliminate duplicates Z: 11 6.162 1.482 0.387 0.765 0.900 0.500 CB 0.833 Z: 8 6.056 1.930 0.377 0.315 0.857 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 7 4.073 1.453 0.727 0.849 1.000 0.500 CB 0.491 6 residues pruned to eliminate duplicates Z: 7 6.714 1.508 0.600 0.810 0.833 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 10 6.994 1.600 0.687 0.438 0.889 0.333 CB 1.035 Z: 6 3.250 1.471 0.539 0.340 0.800 0.600 CB 0.955 Z: 8 4.392 1.652 0.500 0.264 0.714 0.571 CA 1.227 Z: 8 8.851 1.555 0.489 0.830 0.857 0.857 O 1.267 7 residues pruned to eliminate duplicates Z: 14 8.129 1.698 0.653 0.448 0.692 0.462 CB 1.224 8 residues pruned to eliminate duplicates Z: 14 10.419 1.657 0.139 0.695 0.923 0.769 CB 1.389 17 residues pruned to eliminate duplicates Z: 8 6.779 1.673 0.268 0.405 1.000 0.571 N 1.334 6 1.389 0.994 0.303 0.476 0.600 0.400 CA 0.820 ? Z: 7 9.673 1.661 0.927 0.412 1.000 0.667 CB 1.352 Z: 12 6.102 1.741 0.196 0.520 0.909 0.727 CB 0.952 12 residues pruned to eliminate duplicates Z: 15 13.590 1.686 0.633 0.817 1.000 0.643 CB 1.002 22 residues pruned to eliminate duplicates Z: 11 5.721 1.583 0.285 0.352 0.900 0.400 O 1.160 8 residues pruned to eliminate duplicates Z: 6 6.621 1.787 0.434 0.510 0.800 0.600 CB 1.431 Z: 14 11.731 1.590 0.606 0.834 0.923 0.769 CB 1.035 14 residues pruned to eliminate duplicates Z: 11 3.962 1.470 0.469 0.473 1.000 0.500 CB 0.596 11 residues pruned to eliminate duplicates Z: 7 6.184 1.549 0.205 0.848 1.000 0.833 CB 1.004 7 residues pruned to eliminate duplicates 8 1.757 1.452 0.397 0.186 0.571 0.286 CB 0.836 ? Z: 6 3.340 1.715 0.701 0.761 0.800 0.800 CB 0.507 6 residues pruned to eliminate duplicates Z: 16 7.647 1.678 0.133 0.523 0.867 0.667 CB 1.171 16 residues pruned to eliminate duplicates Z: 6 6.222 1.599 0.490 0.849 1.000 1.000 CB 0.866 6 residues pruned to eliminate duplicates Z: 6 9.025 1.799 0.280 0.861 1.000 0.800 CB 1.288 6 residues pruned to eliminate duplicates 7 1.695 1.597 0.257 0.247 0.667 0.667 CB 0.693 ? Z: 6 5.925 1.674 0.603 0.369 1.000 0.600 CB 1.137 6 1.505 1.329 0.102 0.299 0.600 0.400 CB 0.959 ? Z: 9 3.853 1.556 0.138 0.354 0.750 0.500 CB 1.200 15 residues pruned to eliminate duplicates Z: 13 8.780 1.628 0.725 0.409 0.917 0.417 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 6.011 1.298 0.564 0.786 1.000 0.429 O 0.871 7 residues pruned to eliminate duplicates Z: 10 5.699 1.538 -0.011 0.535 1.000 0.444 CB 1.206 Z: 12 7.524 1.757 0.416 0.478 0.727 0.364 N 1.283 12 residues pruned to eliminate duplicates Z: 13 15.065 1.838 0.601 0.847 0.750 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 7 3.179 1.612 -0.080 0.393 0.833 0.667 CB 1.176 Z: 9 4.888 1.703 0.261 0.851 1.000 0.750 CB 0.595 Z: 7 6.060 1.365 0.624 0.832 0.833 0.500 CB 1.005 Z: 7 3.286 1.634 0.357 0.367 0.667 0.333 CB 1.047 Z: 7 2.906 1.635 0.441 0.329 0.833 0.333 CB 0.729 4 residues pruned to eliminate duplicates Z: 17 10.039 1.607 0.494 0.460 0.812 0.500 CB 1.339 17 residues pruned to eliminate duplicates Z: 11 9.956 1.832 0.458 0.884 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 6 2.106 1.492 -0.111 0.293 1.000 0.400 N 0.895 Z: 9 3.593 1.152 0.184 0.530 1.000 0.500 CB 0.904 Z: 20 9.060 1.734 0.270 0.389 0.895 0.632 CB 1.186 24 residues pruned to eliminate duplicates Z: 11 10.197 1.758 0.899 0.881 1.000 1.000 CB 0.699 11 residues pruned to eliminate duplicates Z: 7 3.679 1.477 0.215 0.411 0.833 0.333 O 1.102 8 residues pruned to eliminate duplicates Z: 8 4.624 1.719 0.156 0.281 0.857 0.429 CB 1.313 Z: 6 3.307 1.402 0.434 0.444 0.800 0.600 N 0.975 Z: 6 3.219 1.563 0.887 0.100 0.600 0.200 CB 1.356 Z: 13 12.802 1.936 0.508 0.513 1.000 0.583 CA 1.250 Z: 6 2.905 1.520 0.639 0.374 0.600 0.400 CB 0.994 Z: 16 11.578 1.801 0.504 0.465 0.933 0.467 CB 1.224 23 residues pruned to eliminate duplicates Z: 6 5.914 1.795 0.259 0.875 1.000 1.000 CB 0.851 5 residues pruned to eliminate duplicates Z: 6 3.258 1.236 0.097 0.615 1.000 0.600 C 0.963 Z: 6 3.493 1.585 0.083 0.393 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 20 6.312 1.720 0.527 0.274 0.684 0.368 CB 1.041 9 residues pruned to eliminate duplicates Z: 11 7.527 1.490 0.304 0.708 1.000 0.600 O 1.014 3 residues pruned to eliminate duplicates Z: 11 3.347 1.539 0.444 0.209 0.700 0.300 CB 0.959 Z: 10 7.833 1.715 0.623 0.360 0.778 0.667 O 1.402 6 residues pruned to eliminate duplicates Z: 9 6.096 1.707 0.570 0.383 0.750 0.500 CB 1.215 Z: 11 11.364 1.686 0.904 0.858 0.800 0.500 CB 1.030 11 residues pruned to eliminate duplicates Z: 23 22.287 1.843 0.582 0.786 0.909 0.682 CB 1.395 18 residues pruned to eliminate duplicates Z: 7 6.623 1.579 0.772 0.867 1.000 0.833 CB 0.707 6 residues pruned to eliminate duplicates Z: 7 5.627 1.514 0.748 0.467 1.000 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 4.816 1.661 -0.138 0.329 1.000 0.250 N 1.434 8 residues pruned to eliminate duplicates Z: 20 31.036 2.011 0.791 0.918 0.947 0.789 CB 1.472 20 residues pruned to eliminate duplicates Z: 11 4.213 1.705 0.303 0.289 0.800 0.400 CB 0.950 11 residues pruned to eliminate duplicates Z: 10 5.760 1.797 0.451 0.649 0.778 0.556 CB 0.824 10 residues pruned to eliminate duplicates Z: 15 6.175 1.692 0.181 0.605 0.786 0.357 CB 0.951 15 residues pruned to eliminate duplicates Z: 10 4.690 1.455 0.287 0.319 0.778 0.333 O 1.311 Z: 6 2.892 1.603 0.431 0.790 0.800 0.600 CB 0.546 Z: 8 7.040 1.694 0.532 0.395 1.000 0.571 CB 1.146 Z: 14 15.253 1.707 0.814 0.707 0.846 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 13 14.909 1.947 0.520 0.767 0.833 0.500 N 1.378 12 residues pruned to eliminate duplicates Z: 8 2.876 1.370 0.567 0.380 0.714 0.429 N 0.805 8 residues pruned to eliminate duplicates 6 1.931 1.348 0.656 0.468 0.800 0.600 CB 0.499 ? Z: 7 3.518 1.815 0.201 0.196 0.833 0.500 CB 1.135 Z: 21 15.507 1.811 0.430 0.673 0.900 0.650 CB 1.268 21 residues pruned to eliminate duplicates Z: 8 5.154 1.113 1.150 0.665 1.000 0.286 O 0.699 Z: 6 5.329 1.950 0.181 0.515 1.000 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 4.904 1.487 0.542 0.618 1.000 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 8.703 1.747 0.576 0.650 0.857 0.571 O 1.213 8 residues pruned to eliminate duplicates Z: 6 2.596 1.398 0.502 0.382 0.600 0.400 N 1.044 Z: 7 2.590 1.418 0.460 0.546 0.833 0.167 CB 0.586 6 1.974 1.494 0.081 0.280 0.600 0.400 N 1.168 ? Z: 7 2.372 1.672 0.415 0.265 0.667 0.500 CB 0.803 Using tripeptides from previous cycle as seeds Z: 8 4.766 1.819 -0.194 0.473 1.000 0.429 CB 1.262 6 residues pruned to eliminate duplicates Z: 7 4.848 1.569 0.444 0.473 0.833 0.500 CB 1.078 8 residues pruned to eliminate duplicates 7 1.888 1.326 0.235 0.209 0.667 0.167 O 0.997 ? Z: 6 4.208 1.447 0.697 0.281 1.000 0.400 CB 0.981 6 residues pruned to eliminate duplicates Z: 12 9.157 1.669 0.596 0.439 1.000 0.455 CB 1.104 10 residues pruned to eliminate duplicates Z: 7 2.610 1.236 0.203 0.372 0.833 0.500 N 0.986 Z: 8 9.211 1.416 0.908 0.631 1.000 0.714 CA 1.139 Z: 6 4.233 1.373 0.565 0.488 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 11 7.173 1.746 0.674 0.242 0.700 0.400 N 1.494 6 residues pruned to eliminate duplicates Z: 6 10.231 1.790 0.792 0.822 1.000 0.800 CB 1.079 Z: 11 11.454 1.719 0.171 0.875 1.000 1.000 CB 1.309 21 residues pruned to eliminate duplicates Z: 10 10.375 1.669 0.676 0.815 1.000 0.778 CB 0.941 10 residues pruned to eliminate duplicates Z: 9 6.807 1.616 0.341 0.758 0.875 0.875 CB 1.008 9 residues pruned to eliminate duplicates Z: 9 9.780 1.665 0.681 0.825 1.000 0.875 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 5.885 1.900 -0.007 0.493 1.000 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 10 8.641 1.597 0.512 0.740 0.778 0.444 N 1.236 10 residues pruned to eliminate duplicates Z: 10 5.688 1.597 0.360 0.271 0.778 0.556 N 1.455 9 residues pruned to eliminate duplicates Z: 16 16.444 1.682 0.668 0.739 0.933 0.533 CB 1.308 15 residues pruned to eliminate duplicates Z: 14 14.620 1.742 0.687 0.806 0.923 0.692 CB 1.145 14 residues pruned to eliminate duplicates Z: 15 7.560 1.794 0.280 0.441 0.786 0.429 N 1.190 16 residues pruned to eliminate duplicates Z: 14 16.746 1.816 0.746 0.831 0.769 0.462 CB 1.431 13 residues pruned to eliminate duplicates Z: 14 20.982 1.770 0.892 0.762 0.923 0.385 CB 1.493 14 residues pruned to eliminate duplicates Z: 25 17.709 1.838 0.699 0.497 0.875 0.458 CB 1.326 47 residues pruned to eliminate duplicates Z: 9 16.783 1.940 0.846 0.715 0.875 0.125 CB 1.559 9 residues pruned to eliminate duplicates Z: 12 10.628 1.734 0.649 0.542 0.818 0.182 CB 1.315 12 residues pruned to eliminate duplicates Z: 24 13.271 1.883 0.565 0.443 0.870 0.435 CB 1.145 24 residues pruned to eliminate duplicates Z: 10 4.738 1.797 0.412 0.322 0.667 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 12 7.683 1.936 0.457 0.318 0.727 0.182 CB 1.381 12 residues pruned to eliminate duplicates Z: 17 6.207 1.776 0.523 0.322 0.625 0.250 CB 1.117 17 residues pruned to eliminate duplicates Z: 7 5.321 1.968 0.535 0.278 0.667 0.000 CB 1.387 Z: 7 10.265 2.101 0.660 0.507 0.833 0.333 CB 1.431 14 residues pruned to eliminate duplicates Z: 18 15.247 2.083 0.434 0.581 0.882 0.706 CB 1.299 18 residues pruned to eliminate duplicates Z: 19 14.247 2.027 0.255 0.618 0.889 0.611 CB 1.328 19 residues pruned to eliminate duplicates Z: 24 12.043 1.981 0.299 0.474 0.870 0.522 CB 1.152 24 residues pruned to eliminate duplicates Z: 24 14.287 1.961 0.438 0.541 0.783 0.565 CB 1.297 24 residues pruned to eliminate duplicates Z: 20 14.308 2.006 0.340 0.505 0.895 0.579 CB 1.358 20 residues pruned to eliminate duplicates Z: 19 14.211 2.035 0.293 0.586 0.889 0.667 CB 1.319 19 residues pruned to eliminate duplicates Z: 22 14.401 1.875 0.382 0.528 0.857 0.667 CB 1.376 22 residues pruned to eliminate duplicates Z: 18 17.337 2.096 0.451 0.647 0.941 0.765 CB 1.280 18 residues pruned to eliminate duplicates Z: 13 5.918 1.556 0.355 0.520 0.833 0.333 CB 0.953 Z: 6 4.454 1.565 0.852 0.344 0.800 0.400 N 1.018 6 residues pruned to eliminate duplicates Z: 8 5.266 1.567 0.687 0.475 0.857 0.571 N 0.901 8 residues pruned to eliminate duplicates Z: 9 6.656 1.564 0.298 0.584 1.000 0.375 N 1.070 9 residues pruned to eliminate duplicates Z: 11 5.111 1.642 0.629 0.479 0.600 0.400 CB 1.029 29 residues pruned to eliminate duplicates Z: 8 4.401 1.794 0.536 0.803 1.000 0.714 CB 0.463 8 residues pruned to eliminate duplicates Z: 12 8.350 1.761 0.381 0.578 0.909 0.364 CB 1.057 12 residues pruned to eliminate duplicates Z: 9 4.589 1.572 0.555 0.496 0.875 0.375 N 0.761 Z: 6 3.751 1.660 0.591 0.462 0.800 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 13 12.253 1.845 0.713 0.738 1.000 0.500 CB 0.904 22 residues pruned to eliminate duplicates Z: 14 10.034 1.824 0.581 0.604 0.769 0.462 CB 1.135 14 residues pruned to eliminate duplicates Z: 14 11.655 1.783 0.407 0.756 1.000 0.385 CB 1.025 14 residues pruned to eliminate duplicates Z: 13 7.726 1.700 0.693 0.543 0.583 0.417 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 8.941 1.806 0.710 0.571 0.800 0.400 CB 1.069 11 residues pruned to eliminate duplicates Z: 14 9.110 1.801 0.720 0.646 0.769 0.231 CB 0.925 14 residues pruned to eliminate duplicates Z: 11 10.256 1.789 0.976 0.742 0.700 0.500 CB 1.055 11 residues pruned to eliminate duplicates Z: 12 8.637 1.812 0.563 0.776 0.818 0.455 CB 0.881 12 residues pruned to eliminate duplicates Z: 16 7.475 1.817 0.747 0.812 0.667 0.467 CB 0.695 16 residues pruned to eliminate duplicates Z: 15 6.479 1.653 0.614 0.549 0.571 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 12 6.328 1.634 0.794 0.518 0.545 0.364 CB 1.173 12 residues pruned to eliminate duplicates Z: 7 6.664 1.873 0.439 0.529 1.000 0.667 CB 0.981 7 residues pruned to eliminate duplicates Z: 14 6.588 1.696 0.481 0.416 0.769 0.615 CB 1.033 14 residues pruned to eliminate duplicates Z: 11 8.732 1.745 0.545 0.512 0.800 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 11 8.030 1.714 0.539 0.529 0.900 0.500 CB 1.039 11 residues pruned to eliminate duplicates Z: 10 12.462 1.862 0.576 0.558 1.000 0.444 CB 1.338 8 residues pruned to eliminate duplicates Z: 8 10.552 1.852 0.665 0.665 1.000 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 11 7.298 1.742 0.710 0.624 0.900 0.500 CB 0.766 9 residues pruned to eliminate duplicates Z: 9 9.938 1.846 0.848 0.653 0.875 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 3.088 1.596 0.062 0.501 1.000 0.600 CB 0.814 5 residues pruned to eliminate duplicates Z: 6 4.955 1.920 0.215 0.223 1.000 0.600 CA 1.315 Z: 6 3.755 1.732 0.283 0.346 1.000 0.400 CA 0.893 5 residues pruned to eliminate duplicates Z: 6 4.650 1.935 0.072 0.254 1.000 0.200 CA 1.329 6 residues pruned to eliminate duplicates Z: 19 4.786 1.598 0.060 0.401 0.778 0.333 CB 0.950 16 residues pruned to eliminate duplicates Z: 10 5.086 1.428 0.164 0.646 1.000 0.222 CB 0.890 Z: 14 17.404 1.717 0.517 0.784 1.000 0.308 O 1.444 12 residues pruned to eliminate duplicates Z: 11 19.533 1.841 0.632 0.799 1.000 0.600 CA 1.583 11 residues pruned to eliminate duplicates Z: 16 9.526 1.753 0.332 0.512 0.800 0.667 CB 1.301 16 residues pruned to eliminate duplicates Z: 21 26.474 2.028 0.445 0.800 0.950 0.800 CB 1.636 21 residues pruned to eliminate duplicates Z: 20 21.264 1.964 0.513 0.719 0.895 0.684 CB 1.505 20 residues pruned to eliminate duplicates Z: 9 12.450 1.856 0.788 0.684 0.875 0.875 N 1.280 9 residues pruned to eliminate duplicates Z: 21 33.492 2.026 0.692 0.830 0.950 0.700 CB 1.728 21 residues pruned to eliminate duplicates Z: 16 25.354 2.042 0.368 0.939 1.000 1.000 CB 1.629 16 residues pruned to eliminate duplicates Z: 20 26.051 2.008 0.734 0.769 0.895 0.684 CB 1.513 20 residues pruned to eliminate duplicates Z: 17 23.462 1.969 0.718 0.737 0.875 0.438 N 1.603 17 residues pruned to eliminate duplicates Z: 14 19.236 2.006 0.692 0.708 0.846 0.692 N 1.538 14 residues pruned to eliminate duplicates Z: 18 14.320 1.960 0.361 0.577 0.882 0.471 CB 1.370 18 residues pruned to eliminate duplicates Z: 15 17.339 1.954 0.545 0.704 0.929 0.714 N 1.372 15 residues pruned to eliminate duplicates Z: 22 18.174 1.900 0.484 0.570 0.905 0.619 N 1.454 22 residues pruned to eliminate duplicates Z: 16 15.791 1.945 0.404 0.709 0.867 0.467 CB 1.425 16 residues pruned to eliminate duplicates Z: 12 18.251 2.004 0.548 0.706 0.909 0.727 N 1.618 12 residues pruned to eliminate duplicates Z: 18 12.082 1.953 0.236 0.503 0.824 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 19 20.861 1.833 0.679 0.756 0.833 0.556 N 1.526 19 residues pruned to eliminate duplicates Z: 21 30.778 2.056 0.669 0.846 0.950 0.550 CB 1.569 21 residues pruned to eliminate duplicates Z: 23 18.397 1.770 0.608 0.640 0.909 0.545 CB 1.331 23 residues pruned to eliminate duplicates Z: 8 14.876 1.903 0.665 0.833 1.000 0.714 CB 1.331 8 residues pruned to eliminate duplicates Z: 19 14.882 1.850 0.543 0.682 0.944 0.500 CB 1.101 19 residues pruned to eliminate duplicates Z: 12 13.890 1.783 0.915 0.791 1.000 0.636 CB 0.950 12 residues pruned to eliminate duplicates Z: 9 9.090 1.917 0.616 0.810 0.875 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 15 14.964 1.921 0.638 0.652 0.929 0.500 CB 1.188 15 residues pruned to eliminate duplicates Z: 15 10.959 1.892 0.691 0.510 0.929 0.571 CB 0.976 15 residues pruned to eliminate duplicates Z: 22 12.258 1.805 0.521 0.581 0.810 0.429 CB 1.114 19 residues pruned to eliminate duplicates Z: 9 9.281 1.812 0.674 0.430 0.875 0.250 CB 1.330 9 residues pruned to eliminate duplicates Z: 17 10.768 1.892 0.430 0.695 0.812 0.688 CB 1.025 17 residues pruned to eliminate duplicates Z: 18 15.441 1.934 0.636 0.642 0.882 0.471 CB 1.175 21 residues pruned to eliminate duplicates Z: 11 8.549 1.565 0.741 0.571 0.700 0.400 O 1.323 8 residues pruned to eliminate duplicates Z: 12 10.270 1.574 0.827 0.491 0.909 0.364 O 1.195 14 residues pruned to eliminate duplicates Z: 6 4.840 1.757 0.536 0.530 0.600 0.400 O 1.299 6 residues pruned to eliminate duplicates Z: 20 14.130 1.808 0.590 0.633 0.895 0.474 CB 1.112 20 residues pruned to eliminate duplicates Z: 22 11.629 1.751 0.633 0.539 0.762 0.381 CB 1.121 18 residues pruned to eliminate duplicates Z: 13 10.572 1.713 0.491 0.757 0.833 0.583 CB 1.141 12 residues pruned to eliminate duplicates Z: 11 15.864 1.766 0.600 0.834 1.000 0.800 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 16.553 1.910 0.935 0.708 0.900 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 16.923 1.796 0.962 0.712 1.000 0.727 CB 1.195 12 residues pruned to eliminate duplicates Z: 13 16.019 1.837 0.887 0.669 0.833 0.667 CB 1.369 13 residues pruned to eliminate duplicates Z: 12 17.672 1.837 0.952 0.651 0.909 0.727 CB 1.420 12 residues pruned to eliminate duplicates Z: 13 14.791 1.799 0.830 0.668 0.833 0.667 CB 1.331 13 residues pruned to eliminate duplicates Z: 20 13.103 1.625 0.407 0.747 0.947 0.632 CB 1.113 33 residues pruned to eliminate duplicates Z: 12 17.669 1.766 1.104 0.796 1.000 0.364 CB 1.106 12 residues pruned to eliminate duplicates Z: 15 18.355 1.705 1.004 0.868 0.929 0.571 CB 1.130 16 residues pruned to eliminate duplicates Z: 14 8.904 1.441 0.888 0.761 0.846 0.308 N 0.851 14 residues pruned to eliminate duplicates Z: 13 8.849 1.611 0.625 0.597 0.833 0.417 CB 1.068 13 residues pruned to eliminate duplicates Z: 16 15.036 1.722 0.921 0.749 0.867 0.600 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 6.941 1.562 1.019 0.755 0.800 0.600 CB 0.980 5 residues pruned to eliminate duplicates Z: 17 11.846 1.714 0.343 0.769 1.000 0.500 CB 1.014 16 residues pruned to eliminate duplicates Z: 16 11.201 1.857 0.184 0.712 1.000 0.667 CB 1.085 16 residues pruned to eliminate duplicates Z: 34 19.499 1.904 0.376 0.628 0.909 0.545 CB 1.263 34 residues pruned to eliminate duplicates Z: 39 21.599 1.907 0.504 0.585 0.921 0.605 CB 1.223 39 residues pruned to eliminate duplicates Z: 8 10.290 1.987 0.337 0.776 1.000 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 13 11.452 1.804 0.540 0.627 0.917 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 16 8.298 1.788 0.288 0.527 0.800 0.267 CB 1.132 16 residues pruned to eliminate duplicates Z: 12 10.972 1.985 0.505 0.676 1.000 0.364 CB 0.942 12 residues pruned to eliminate duplicates Z: 27 24.031 1.971 0.694 0.619 0.923 0.654 CB 1.367 27 residues pruned to eliminate duplicates Z: 10 9.170 1.917 0.380 0.685 0.889 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 27 26.285 1.979 0.677 0.684 0.962 0.538 CB 1.364 27 residues pruned to eliminate duplicates Z: 31 23.597 2.039 0.677 0.557 0.933 0.700 CB 1.277 31 residues pruned to eliminate duplicates Z: 27 22.890 1.996 0.688 0.715 0.923 0.462 CB 1.187 27 residues pruned to eliminate duplicates Z: 25 25.298 2.068 0.581 0.701 1.000 0.667 CB 1.315 25 residues pruned to eliminate duplicates Z: 27 21.844 1.977 0.549 0.738 0.923 0.654 CB 1.225 27 residues pruned to eliminate duplicates Z: 29 20.974 1.974 0.534 0.677 0.893 0.607 CB 1.246 29 residues pruned to eliminate duplicates Z: 30 20.885 1.874 0.724 0.607 0.862 0.414 CB 1.258 30 residues pruned to eliminate duplicates Z: 26 15.263 1.933 0.738 0.327 0.880 0.480 CB 1.248 26 residues pruned to eliminate duplicates Z: 15 17.652 2.162 0.761 0.437 0.929 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 34 21.341 2.014 0.609 0.570 0.879 0.485 CB 1.219 34 residues pruned to eliminate duplicates Z: 27 27.778 1.999 0.648 0.723 1.000 0.731 CB 1.351 27 residues pruned to eliminate duplicates Z: 32 21.053 1.969 0.700 0.534 0.871 0.548 CB 1.254 32 residues pruned to eliminate duplicates Z: 27 27.834 2.011 0.697 0.715 1.000 0.692 CB 1.316 27 residues pruned to eliminate duplicates Z: 32 27.272 2.049 0.723 0.568 1.000 0.710 CB 1.299 41 residues pruned to eliminate duplicates Z: 26 28.962 1.971 0.810 0.702 0.960 0.600 CB 1.406 32 residues pruned to eliminate duplicates Z: 27 22.291 2.077 0.544 0.620 0.962 0.654 CB 1.265 27 residues pruned to eliminate duplicates Z: 31 24.279 2.040 0.682 0.525 0.933 0.567 CB 1.350 31 residues pruned to eliminate duplicates Z: 33 18.191 2.008 0.549 0.461 0.875 0.438 CB 1.229 30 residues pruned to eliminate duplicates Z: 33 22.195 2.050 0.482 0.535 0.938 0.594 CB 1.332 33 residues pruned to eliminate duplicates Z: 27 18.347 1.870 0.685 0.493 0.923 0.577 CB 1.246 51 residues pruned to eliminate duplicates Z: 14 6.378 1.964 0.485 0.352 0.615 0.385 CB 1.157 14 residues pruned to eliminate duplicates Z: 18 12.197 1.912 0.356 0.616 0.824 0.471 CB 1.241 20 residues pruned to eliminate duplicates Z: 14 18.118 1.843 0.725 0.765 0.923 0.692 CB 1.353 14 residues pruned to eliminate duplicates Z: 14 13.477 2.042 0.552 0.407 0.846 0.231 CB 1.537 14 residues pruned to eliminate duplicates Z: 18 11.017 1.898 0.698 0.379 0.765 0.353 CB 1.233 18 residues pruned to eliminate duplicates Z: 7 14.620 2.118 0.904 0.669 1.000 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 13 10.769 2.039 0.740 0.578 0.750 0.500 CB 1.084 13 residues pruned to eliminate duplicates Z: 12 15.653 1.937 0.780 0.699 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 9 13.259 2.023 0.875 0.735 0.750 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 15 8.865 1.959 0.534 0.543 0.786 0.571 CB 0.961 15 residues pruned to eliminate duplicates 7 1.815 1.508 0.291 0.285 0.667 0.333 CA 0.727 ? Z: 12 10.056 1.941 0.550 0.529 0.727 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 27 19.496 1.994 0.845 0.506 0.962 0.538 CB 1.074 27 residues pruned to eliminate duplicates Z: 11 15.582 2.124 1.013 0.522 1.000 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 20 12.515 2.041 0.503 0.400 0.947 0.579 CB 1.098 22 residues pruned to eliminate duplicates Z: 20 13.987 2.024 0.625 0.408 0.947 0.579 CB 1.135 20 residues pruned to eliminate duplicates Z: 13 13.570 2.122 0.634 0.454 0.917 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 26 11.388 1.939 0.739 0.368 0.840 0.600 CB 0.926 26 residues pruned to eliminate duplicates Z: 11 11.958 2.123 0.717 0.331 0.900 0.600 CB 1.386 11 residues pruned to eliminate duplicates Z: 22 13.454 2.000 0.679 0.348 0.905 0.524 CB 1.140 33 residues pruned to eliminate duplicates Z: 6 8.528 1.857 0.595 0.434 1.000 0.800 N 1.378 6 residues pruned to eliminate duplicates Z: 7 4.317 2.021 0.387 0.208 0.833 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 15 14.652 2.091 0.816 0.350 0.929 0.500 CB 1.306 15 residues pruned to eliminate duplicates Z: 21 9.611 1.970 0.498 0.315 0.750 0.500 CB 1.191 21 residues pruned to eliminate duplicates Z: 20 12.029 2.046 0.444 0.341 0.895 0.526 CB 1.242 20 residues pruned to eliminate duplicates Z: 15 9.799 2.033 0.719 0.258 0.786 0.357 CB 1.258 15 residues pruned to eliminate duplicates Z: 17 8.142 1.937 0.306 0.277 0.875 0.312 CB 1.183 17 residues pruned to eliminate duplicates Z: 16 14.036 2.120 0.602 0.320 0.867 0.467 CB 1.502 16 residues pruned to eliminate duplicates 7 1.978 1.526 0.117 0.180 0.667 0.500 CB 1.045 ? Z: 7 4.545 1.710 0.403 0.649 0.667 0.667 CB 1.010 13 residues pruned to eliminate duplicates Z: 6 5.108 1.727 0.318 0.574 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 6 5.634 1.758 0.037 0.610 1.000 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 6.325 1.709 0.171 0.743 0.857 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 4.800 1.581 0.297 0.670 0.750 0.500 CB 0.944 9 residues pruned to eliminate duplicates Z: 11 4.662 1.459 0.510 0.532 0.700 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 11 7.611 1.598 0.418 0.837 0.900 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 12 8.430 1.714 0.387 0.698 0.909 0.273 CB 0.982 12 residues pruned to eliminate duplicates Z: 15 10.751 1.685 0.486 0.688 0.857 0.643 CB 1.127 16 residues pruned to eliminate duplicates Z: 14 11.640 1.601 0.636 0.824 0.846 0.769 CB 1.100 13 residues pruned to eliminate duplicates Z: 13 10.996 1.706 0.468 0.816 1.000 0.583 CB 0.963 13 residues pruned to eliminate duplicates Z: 6 11.639 1.855 0.562 0.709 1.000 0.400 CA 1.486 6 residues pruned to eliminate duplicates Z: 10 6.681 1.888 0.351 0.298 0.778 0.444 CB 1.408 10 residues pruned to eliminate duplicates Z: 7 3.605 2.078 0.009 0.300 0.833 0.333 CB 1.052 7 residues pruned to eliminate duplicates Z: 14 7.281 1.977 0.073 0.400 0.923 0.385 CB 1.146 10 residues pruned to eliminate duplicates Z: 16 7.987 1.998 0.206 0.402 0.733 0.333 CB 1.295 23 residues pruned to eliminate duplicates Z: 6 3.654 1.890 0.221 0.287 0.600 0.400 CB 1.499 6 residues pruned to eliminate duplicates Z: 7 6.562 2.000 0.502 0.425 0.667 0.167 CB 1.447 7 residues pruned to eliminate duplicates Z: 20 7.122 1.826 0.300 0.326 0.737 0.263 CB 1.130 20 residues pruned to eliminate duplicates Z: 19 9.754 1.901 0.268 0.403 0.833 0.389 CB 1.267 19 residues pruned to eliminate duplicates Z: 17 6.385 1.885 0.240 0.381 0.688 0.188 CB 1.127 17 residues pruned to eliminate duplicates Z: 13 8.219 1.984 0.145 0.448 0.750 0.167 CB 1.469 13 residues pruned to eliminate duplicates Z: 28 10.101 1.912 0.333 0.271 0.778 0.333 CB 1.273 28 residues pruned to eliminate duplicates Z: 14 6.364 1.965 0.323 0.271 0.615 0.231 CB 1.430 14 residues pruned to eliminate duplicates Z: 7 2.078 1.760 -0.011 0.182 0.667 0.167 O 1.073 7 residues pruned to eliminate duplicates Z: 14 7.142 1.893 0.487 0.320 0.692 0.231 CB 1.241 14 residues pruned to eliminate duplicates Z: 8 2.837 1.398 0.263 0.545 0.857 0.143 N 0.678 Z: 8 8.218 1.603 0.703 0.572 1.000 0.714 N 1.062 Z: 7 7.557 1.727 0.474 0.399 1.000 0.667 CA 1.348 Z: 6 7.270 1.981 0.450 0.354 0.800 0.800 O 1.657 Z: 7 8.710 1.723 0.347 0.527 1.000 0.833 N 1.490 6 residues pruned to eliminate duplicates Z: 8 6.141 1.771 0.003 0.588 1.000 1.000 N 1.201 6 residues pruned to eliminate duplicates Z: 7 7.184 1.830 0.127 0.554 1.000 0.667 N 1.349 7 residues pruned to eliminate duplicates Z: 8 10.363 1.934 0.683 0.523 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 10.190 1.939 0.110 0.793 1.000 0.600 CB 1.638 6 residues pruned to eliminate duplicates Z: 7 12.292 2.028 0.635 0.662 1.000 1.000 CB 1.303 7 residues pruned to eliminate duplicates Z: 18 18.530 1.988 0.404 0.612 1.000 0.647 CB 1.447 25 residues pruned to eliminate duplicates Z: 16 21.820 1.706 0.841 0.715 1.000 0.867 CB 1.476 16 residues pruned to eliminate duplicates Z: 14 27.025 2.057 1.034 0.680 0.923 0.769 CB 1.645 17 residues pruned to eliminate duplicates Z: 10 19.212 1.866 1.018 0.835 1.000 0.889 CB 1.274 10 residues pruned to eliminate duplicates Z: 20 16.380 1.916 0.557 0.570 0.947 0.632 CB 1.243 20 residues pruned to eliminate duplicates Z: 18 22.835 2.028 0.667 0.634 1.000 0.706 CB 1.444 19 residues pruned to eliminate duplicates Z: 11 22.742 1.873 0.989 0.878 1.000 0.800 CB 1.401 11 residues pruned to eliminate duplicates Z: 10 13.432 1.832 0.928 0.778 0.889 0.889 CB 1.115 10 residues pruned to eliminate duplicates Z: 19 21.104 1.918 0.909 0.589 0.944 0.722 CB 1.320 19 residues pruned to eliminate duplicates Z: 14 26.183 2.004 1.050 0.740 1.000 0.846 CB 1.426 14 residues pruned to eliminate duplicates Z: 7 8.099 1.652 0.568 0.766 1.000 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 10 6.019 1.606 0.442 0.516 0.889 0.222 CB 0.959 10 residues pruned to eliminate duplicates Z: 7 3.783 1.603 0.546 0.605 0.667 0.333 N 0.846 7 residues pruned to eliminate duplicates Z: 10 6.546 1.648 0.499 0.683 0.889 0.556 CB 0.840 10 residues pruned to eliminate duplicates Z: 16 8.506 1.679 0.520 0.528 0.800 0.533 CB 1.046 15 residues pruned to eliminate duplicates Z: 7 3.975 1.588 0.527 0.752 1.000 0.667 CB 0.534 7 residues pruned to eliminate duplicates Z: 19 6.880 1.673 0.334 0.399 0.833 0.500 CB 0.970 19 residues pruned to eliminate duplicates Z: 19 7.845 1.609 0.549 0.400 0.778 0.333 CB 1.060 16 residues pruned to eliminate duplicates Z: 11 5.868 1.636 0.399 0.588 0.900 0.500 CB 0.828 11 residues pruned to eliminate duplicates Z: 15 6.474 1.567 0.252 0.479 0.929 0.571 CB 0.970 15 residues pruned to eliminate duplicates Z: 8 4.774 1.853 0.146 0.473 0.857 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 9 5.072 1.774 0.145 0.677 1.000 0.375 CB 0.750 18 residues pruned to eliminate duplicates Z: 12 8.459 1.737 0.388 0.872 1.000 0.909 CB 0.771 12 residues pruned to eliminate duplicates Z: 11 7.592 1.673 0.640 0.561 0.900 0.800 CB 0.917 11 residues pruned to eliminate duplicates Z: 20 8.115 1.712 0.485 0.568 0.842 0.526 CB 0.814 20 residues pruned to eliminate duplicates Z: 13 10.741 1.792 0.551 0.616 0.833 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 23 12.652 1.728 0.570 0.730 0.955 0.727 CB 0.847 26 residues pruned to eliminate duplicates Z: 11 9.999 1.814 0.525 0.892 1.000 1.000 CB 0.821 11 residues pruned to eliminate duplicates Z: 15 10.735 1.761 0.595 0.734 0.929 0.786 CB 0.891 14 residues pruned to eliminate duplicates Z: 11 8.832 1.838 0.863 0.824 1.000 0.600 CB 0.616 11 residues pruned to eliminate duplicates Z: 11 4.463 1.706 -0.004 0.294 0.800 0.300 CB 1.308 11 residues pruned to eliminate duplicates Z: 10 6.081 1.726 0.117 0.485 0.889 0.333 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 4.152 1.431 0.397 0.546 1.000 0.667 CB 0.811 7 residues pruned to eliminate duplicates Z: 13 6.633 1.713 -0.026 0.477 0.833 0.583 CB 1.408 20 residues pruned to eliminate duplicates Z: 7 6.740 1.675 0.368 0.622 0.833 0.167 N 1.284 7 residues pruned to eliminate duplicates Z: 6 6.204 1.735 0.066 0.558 1.000 0.200 N 1.419 6 residues pruned to eliminate duplicates Z: 25 8.700 1.621 0.079 0.541 0.875 0.333 CB 1.114 13 residues pruned to eliminate duplicates Z: 6 6.823 1.458 0.446 0.820 1.000 0.400 O 1.097 6 residues pruned to eliminate duplicates Z: 11 8.202 1.632 0.241 0.534 1.000 0.200 CB 1.238 11 residues pruned to eliminate duplicates Z: 23 9.766 1.685 0.195 0.544 0.864 0.545 CB 1.146 52 residues pruned to eliminate duplicates Z: 14 9.006 1.502 0.417 0.761 1.000 0.846 CB 0.931 12 residues pruned to eliminate duplicates Z: 11 11.623 1.540 0.452 0.855 1.000 0.800 CB 1.213 11 residues pruned to eliminate duplicates Z: 11 4.887 1.668 0.137 0.435 0.800 0.600 CB 1.089 11 residues pruned to eliminate duplicates Z: 16 8.009 1.622 0.434 0.448 0.800 0.533 N 1.173 16 residues pruned to eliminate duplicates Z: 13 7.683 1.652 0.449 0.468 0.833 0.417 CB 1.148 13 residues pruned to eliminate duplicates Z: 16 11.335 1.662 0.545 0.499 0.933 0.333 CB 1.223 16 residues pruned to eliminate duplicates Z: 8 8.414 1.585 0.260 0.820 1.000 0.571 O 1.207 8 residues pruned to eliminate duplicates Z: 17 10.816 1.594 0.505 0.610 0.875 0.562 CB 1.160 19 residues pruned to eliminate duplicates Z: 11 8.164 1.492 0.577 0.750 0.800 0.500 O 1.098 11 residues pruned to eliminate duplicates Z: 6 7.377 1.481 0.620 0.794 1.000 0.800 CB 1.063 6 residues pruned to eliminate duplicates Z: 17 11.618 1.603 0.507 0.666 0.875 0.625 N 1.178 17 residues pruned to eliminate duplicates Z: 13 7.688 1.412 0.332 0.800 0.833 0.583 CB 1.089 13 residues pruned to eliminate duplicates Z: 9 7.725 1.759 0.189 0.595 1.000 0.625 CB 1.192 Z: 6 3.684 1.351 1.015 0.380 1.000 0.600 N 0.688 6 residues pruned to eliminate duplicates Z: 10 5.495 1.849 0.672 0.372 0.778 0.556 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 2.863 1.366 0.375 0.339 0.714 0.429 C 0.960 8 residues pruned to eliminate duplicates Z: 16 9.369 1.839 0.473 0.448 0.867 0.600 CB 1.087 10 residues pruned to eliminate duplicates Z: 6 4.896 1.868 0.831 0.651 0.800 0.600 CB 0.695 8 residues pruned to eliminate duplicates Z: 7 6.286 1.693 0.641 0.718 0.833 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 8 7.635 1.649 0.201 0.871 1.000 0.571 CB 1.062 10 residues pruned to eliminate duplicates Z: 9 6.924 1.659 0.549 0.540 0.875 0.375 CB 1.047 9 residues pruned to eliminate duplicates Z: 19 7.933 1.870 0.266 0.569 0.944 0.667 CB 0.782 19 residues pruned to eliminate duplicates Z: 9 7.545 1.808 0.461 0.586 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 11 6.639 1.807 0.408 0.545 0.900 0.200 CB 0.878 11 residues pruned to eliminate duplicates Z: 7 4.181 1.781 0.611 0.484 0.833 0.500 CB 0.726 7 residues pruned to eliminate duplicates Z: 15 6.396 1.836 0.454 0.584 0.857 0.643 CB 0.689 15 residues pruned to eliminate duplicates Z: 18 14.068 1.956 0.700 0.499 0.941 0.412 CB 1.091 18 residues pruned to eliminate duplicates Z: 16 12.181 1.932 0.661 0.598 0.867 0.733 CB 1.029 16 residues pruned to eliminate duplicates Z: 17 12.733 1.970 0.390 0.546 0.938 0.625 CB 1.185 17 residues pruned to eliminate duplicates Z: 19 19.776 2.037 0.731 0.549 0.889 0.722 CB 1.418 21 residues pruned to eliminate duplicates Z: 6 5.340 1.521 0.811 0.341 0.800 0.600 CA 1.288 6 residues pruned to eliminate duplicates Z: 17 14.232 2.006 0.524 0.528 0.938 0.562 CB 1.208 17 residues pruned to eliminate duplicates Z: 26 10.919 1.845 0.447 0.434 0.800 0.400 CB 1.095 26 residues pruned to eliminate duplicates Z: 21 16.166 1.990 0.548 0.518 0.950 0.600 CB 1.214 21 residues pruned to eliminate duplicates Z: 20 14.036 1.998 0.401 0.494 0.947 0.737 CB 1.222 20 residues pruned to eliminate duplicates Z: 20 16.961 2.021 0.573 0.513 0.947 0.737 CB 1.275 20 residues pruned to eliminate duplicates Z: 19 18.705 2.074 0.624 0.525 0.944 0.667 CB 1.353 19 residues pruned to eliminate duplicates Z: 41 20.246 1.900 0.702 0.457 0.875 0.500 CB 1.183 46 residues pruned to eliminate duplicates Z: 9 6.885 1.569 0.920 0.520 0.750 0.250 CB 1.056 9 residues pruned to eliminate duplicates Z: 27 17.672 1.891 0.659 0.510 0.846 0.577 CB 1.292 27 residues pruned to eliminate duplicates Z: 34 19.463 1.969 0.618 0.451 0.879 0.485 CB 1.273 34 residues pruned to eliminate duplicates Z: 21 17.879 1.989 0.569 0.482 0.900 0.550 CB 1.450 21 residues pruned to eliminate duplicates Z: 15 12.516 1.909 0.913 0.508 0.857 0.286 CB 1.060 15 residues pruned to eliminate duplicates Z: 26 13.431 1.939 0.728 0.335 0.800 0.360 CB 1.200 26 residues pruned to eliminate duplicates Z: 30 21.212 1.989 0.460 0.538 0.862 0.448 CB 1.516 30 residues pruned to eliminate duplicates Z: 17 15.327 2.096 0.498 0.539 0.875 0.562 CB 1.342 17 residues pruned to eliminate duplicates Z: 23 15.847 1.996 0.549 0.426 0.864 0.455 CB 1.367 23 residues pruned to eliminate duplicates Z: 16 13.804 1.918 0.711 0.414 0.867 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 13 15.022 2.102 0.319 0.610 1.000 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 24 21.798 2.051 0.635 0.573 0.913 0.696 CB 1.383 24 residues pruned to eliminate duplicates Z: 12 11.939 2.110 0.412 0.522 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 25 20.970 2.077 0.617 0.564 0.833 0.708 CB 1.438 25 residues pruned to eliminate duplicates Z: 22 18.387 1.964 0.698 0.514 0.857 0.619 CB 1.384 22 residues pruned to eliminate duplicates Z: 33 17.889 1.778 0.585 0.546 0.844 0.469 CB 1.271 33 residues pruned to eliminate duplicates Z: 19 25.122 2.149 0.868 0.686 0.944 0.722 CB 1.317 19 residues pruned to eliminate duplicates Z: 27 24.586 2.034 0.819 0.686 0.885 0.538 CB 1.242 27 residues pruned to eliminate duplicates Z: 32 26.579 2.018 0.774 0.659 0.839 0.645 CB 1.371 32 residues pruned to eliminate duplicates Z: 33 31.863 2.067 0.815 0.665 0.906 0.625 CB 1.423 33 residues pruned to eliminate duplicates Z: 28 28.681 1.979 0.984 0.664 0.852 0.481 CB 1.419 28 residues pruned to eliminate duplicates Z: 16 13.129 1.894 0.881 0.478 0.733 0.467 CB 1.327 25 residues pruned to eliminate duplicates Z: 23 29.284 2.084 0.887 0.780 0.909 0.682 CB 1.364 23 residues pruned to eliminate duplicates Z: 16 12.843 1.900 0.593 0.428 0.867 0.400 N 1.361 16 residues pruned to eliminate duplicates Z: 32 31.739 2.051 0.905 0.688 0.871 0.645 CB 1.410 32 residues pruned to eliminate duplicates Z: 39 20.510 1.865 0.663 0.486 0.789 0.500 CB 1.379 39 residues pruned to eliminate duplicates Z: 12 15.857 2.011 0.807 0.629 0.818 0.545 N 1.424 12 residues pruned to eliminate duplicates Z: 32 24.810 1.988 0.676 0.605 0.871 0.742 CB 1.389 32 residues pruned to eliminate duplicates Z: 30 25.727 1.963 0.877 0.625 0.862 0.621 CB 1.338 30 residues pruned to eliminate duplicates Z: 26 24.814 1.914 0.982 0.743 0.880 0.640 CB 1.196 26 residues pruned to eliminate duplicates 493 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 6 D: 8 E: 7 F: 13 G: 7 H: 6 I: 13 J: 12 K: 26 L: 20 M: 12 N: 6 O: 25 P: 23 Q: 15 R: 14 S: 29 T: 58 U: 8 V: 8 W: 15 X: 19 Y: 32 Z: 19 Z: 6 Z: 10 Z: 53 CC for partial structure against native data = 23.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.738, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.735, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.730, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3127 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 730 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 29.831 2.015 0.841 0.811 0.900 0.750 N 1.524 B: 39 17.431 1.756 0.632 0.505 0.842 0.579 CB 1.165 C: 11 15.907 1.858 0.739 0.890 1.000 0.700 CB 1.121 D: 21 30.021 2.123 0.854 0.881 0.950 0.800 CB 1.300 E: 21 24.412 2.087 0.444 0.919 1.000 0.950 CB 1.276 22 residues pruned to eliminate duplicates F: 26 14.578 1.865 0.666 0.427 0.800 0.400 CB 1.265 G: 6 8.471 2.310 0.326 0.639 0.600 0.600 N 1.808 H: 6 11.680 1.968 0.387 0.853 1.000 1.000 CB 1.414 5 residues pruned to eliminate duplicates I: 29 22.416 2.009 0.622 0.630 0.929 0.643 CB 1.239 28 residues pruned to eliminate duplicates J: 6 6.397 2.018 0.373 0.673 0.800 0.800 CB 1.100 K: 26 20.680 1.940 0.615 0.629 0.880 0.520 CB 1.329 26 residues pruned to eliminate duplicates L: 14 22.899 1.874 0.752 0.850 0.923 0.462 N 1.552 M: 7 15.685 2.041 0.580 0.860 1.000 0.833 CB 1.460 N: 8 15.988 1.976 0.705 0.864 1.000 0.857 CB 1.315 9 residues pruned to eliminate duplicates O: 11 7.013 1.568 0.795 0.668 0.800 0.700 CB 0.843 P: 26 25.467 1.809 0.584 0.842 0.960 0.680 CA 1.379 21 residues pruned to eliminate duplicates Q: 17 8.796 1.620 0.578 0.513 0.812 0.438 CB 1.045 17 residues pruned to eliminate duplicates R: 29 16.897 1.979 0.598 0.461 0.786 0.607 CB 1.337 19 residues pruned to eliminate duplicates S: 9 11.422 1.695 0.429 0.785 0.875 0.750 CB 1.482 8 residues pruned to eliminate duplicates T: 12 14.965 1.774 0.673 0.878 1.000 0.636 CB 1.104 U: 23 14.877 1.882 0.497 0.583 0.955 0.682 CB 1.089 V: 13 4.067 1.851 -0.143 0.216 0.833 0.417 CB 1.240 13 residues pruned to eliminate duplicates W: 13 8.528 1.783 0.574 0.247 0.750 0.333 N 1.566 11 residues pruned to eliminate duplicates X: 17 27.240 2.026 0.634 0.899 0.938 0.750 CB 1.569 17 residues pruned to eliminate duplicates Y: 11 15.371 1.807 0.739 0.841 1.000 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 12 18.343 1.881 0.613 0.823 0.909 0.636 CB 1.516 12 residues pruned to eliminate duplicates Z: 19 19.976 1.839 0.591 0.874 0.889 0.722 CB 1.317 19 residues pruned to eliminate duplicates Z: 7 16.247 1.978 0.745 0.886 1.000 0.667 CB 1.386 7 residues pruned to eliminate duplicates Z: 6 2.930 1.637 0.572 0.273 0.600 0.400 CB 1.097 Z: 9 6.188 1.777 0.678 0.796 0.750 0.750 CB 0.754 Z: 13 6.259 1.901 0.589 0.353 0.500 0.250 CB 1.402 Z: 18 9.923 1.800 0.417 0.599 0.882 0.588 CB 0.973 18 residues pruned to eliminate duplicates Z: 18 8.469 2.000 0.359 0.245 0.824 0.471 CB 1.232 Z: 20 12.208 2.021 0.702 0.391 0.895 0.684 CB 1.022 16 residues pruned to eliminate duplicates Z: 20 26.082 1.974 0.526 0.902 0.947 0.842 CA 1.495 20 residues pruned to eliminate duplicates Z: 10 2.471 1.759 0.307 0.720 0.778 0.556 CB 0.378 Z: 6 7.676 1.887 0.894 0.683 0.800 0.400 CB 1.015 Z: 13 15.150 1.825 0.733 0.814 0.833 0.417 N 1.262 13 residues pruned to eliminate duplicates Z: 10 4.864 1.811 0.968 0.254 0.667 0.222 CB 0.905 Z: 12 18.716 2.155 0.948 0.556 1.000 0.727 CB 1.273 20 residues pruned to eliminate duplicates Z: 12 7.939 2.032 0.267 0.268 0.818 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 23 26.035 2.056 0.760 0.854 0.909 0.773 CB 1.246 23 residues pruned to eliminate duplicates Z: 6 3.489 1.579 0.047 0.317 1.000 0.400 CB 1.155 Z: 13 5.103 1.831 0.118 0.287 0.833 0.417 CB 1.098 Z: 8 7.002 2.045 0.569 0.423 0.714 0.714 CB 1.250 Z: 6 8.689 1.714 0.792 0.853 0.800 0.800 CB 1.169 Z: 22 25.731 1.918 0.729 0.813 0.905 0.714 N 1.426 22 residues pruned to eliminate duplicates Z: 23 10.456 1.724 0.420 0.462 0.818 0.455 CB 1.156 Z: 12 6.468 1.609 0.041 0.663 0.909 0.636 CB 1.102 Z: 12 13.846 1.765 0.686 0.753 0.909 0.636 CB 1.231 Z: 14 10.436 1.845 0.242 0.753 0.923 0.615 CB 1.093 14 residues pruned to eliminate duplicates Z: 25 32.141 2.042 1.055 0.892 0.958 0.792 CB 1.171 22 residues pruned to eliminate duplicates Z: 7 4.903 1.890 -0.017 0.429 0.833 0.500 CB 1.392 Z: 6 4.050 1.801 0.676 0.585 0.800 0.800 CB 0.691 Z: 10 9.297 2.081 0.658 0.552 0.889 0.667 CB 0.961 6 residues pruned to eliminate duplicates Z: 22 22.530 1.933 0.613 0.817 0.857 0.524 CB 1.396 22 residues pruned to eliminate duplicates Z: 16 23.888 2.171 0.469 0.882 0.933 0.933 CB 1.500 16 residues pruned to eliminate duplicates Z: 8 4.144 1.671 0.104 0.414 0.857 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 23 23.829 2.056 0.529 0.884 1.000 0.818 CB 1.167 23 residues pruned to eliminate duplicates Z: 7 5.569 1.710 0.692 0.688 0.667 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 3.543 1.786 0.037 0.845 1.000 1.000 CB 0.636 Z: 6 5.010 1.180 0.616 0.833 1.000 0.800 O 0.882 6 residues pruned to eliminate duplicates Z: 6 11.411 1.781 0.710 0.730 1.000 0.400 CB 1.362 5 residues pruned to eliminate duplicates 6 0.767 1.964 0.149 0.786 0.800 0.800 CB 0.148 ? Z: 21 28.114 1.937 0.596 0.884 1.000 0.800 CB 1.469 21 residues pruned to eliminate duplicates Z: 6 2.353 1.455 -0.098 0.402 1.000 0.400 CB 0.889 Z: 11 5.291 1.546 0.227 0.452 0.900 0.400 CB 1.030 Z: 18 9.498 1.936 0.317 0.398 0.941 0.471 CB 1.069 18 residues pruned to eliminate duplicates Z: 17 20.887 2.092 0.494 0.828 1.000 0.750 CB 1.257 17 residues pruned to eliminate duplicates Z: 13 10.197 1.795 0.371 0.821 1.000 0.583 CB 0.905 Z: 27 24.662 1.822 0.587 0.826 0.923 0.577 CB 1.366 27 residues pruned to eliminate duplicates Z: 7 4.504 1.549 0.444 0.444 0.833 0.667 CB 1.045 Z: 19 16.482 1.811 0.665 0.596 0.889 0.667 CB 1.322 19 residues pruned to eliminate duplicates Z: 6 4.335 1.565 0.498 0.381 0.800 0.800 CB 1.173 Z: 11 15.991 1.850 0.395 0.779 1.000 0.700 CB 1.533 11 residues pruned to eliminate duplicates Z: 14 8.301 1.757 0.497 0.488 0.846 0.615 CB 1.047 14 residues pruned to eliminate duplicates Z: 22 34.996 2.092 0.944 0.928 1.000 0.905 CB 1.315 23 residues pruned to eliminate duplicates Z: 10 5.784 1.698 0.086 0.603 1.000 0.556 CB 0.948 Z: 6 6.286 1.567 1.307 0.743 1.000 0.600 N 0.626 6 residues pruned to eliminate duplicates Z: 15 8.715 1.843 0.547 0.336 0.714 0.500 N 1.368 Z: 6 7.638 1.955 1.164 0.799 0.800 0.600 CB 0.777 6 residues pruned to eliminate duplicates Z: 20 10.388 1.761 0.457 0.467 0.842 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 6 5.315 1.723 0.333 0.553 0.800 0.600 O 1.228 Z: 9 7.815 1.761 0.194 0.904 1.000 0.875 CB 0.936 9 residues pruned to eliminate duplicates Z: 14 21.313 1.851 0.518 0.824 1.000 0.769 CB 1.589 14 residues pruned to eliminate duplicates Z: 8 8.127 1.726 0.629 0.764 0.857 0.857 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 6.610 1.926 -0.232 0.752 1.000 0.600 CB 1.598 7 residues pruned to eliminate duplicates Z: 22 9.864 1.686 0.561 0.506 0.762 0.524 CB 1.067 22 residues pruned to eliminate duplicates Z: 13 6.586 1.598 0.024 0.539 0.917 0.500 CB 1.221 10 residues pruned to eliminate duplicates Z: 6 7.357 1.882 0.111 0.500 1.000 0.800 CB 1.572 6 residues pruned to eliminate duplicates Z: 9 10.177 1.703 0.669 0.773 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 21 13.715 1.723 0.638 0.545 0.850 0.750 CB 1.224 21 residues pruned to eliminate duplicates Z: 8 5.828 1.498 0.443 0.500 0.857 0.714 C 1.189 Z: 8 4.991 1.548 0.221 0.375 0.857 0.429 CB 1.331 Z: 10 6.114 1.631 0.492 0.311 0.889 0.333 O 1.161 Z: 11 7.813 1.803 0.469 0.438 0.800 0.400 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 14.574 1.922 0.461 0.856 1.000 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 21 32.300 2.154 0.924 0.913 1.000 0.850 CB 1.233 21 residues pruned to eliminate duplicates Z: 15 11.482 2.182 0.573 0.423 0.786 0.500 CB 1.233 17 residues pruned to eliminate duplicates Z: 10 10.924 2.018 0.156 0.601 1.000 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 18 20.871 1.817 0.605 0.881 0.882 0.706 CB 1.425 18 residues pruned to eliminate duplicates Z: 22 12.947 1.856 0.562 0.441 0.810 0.524 CB 1.279 22 residues pruned to eliminate duplicates Z: 11 9.390 1.816 0.465 0.547 0.900 0.600 CB 1.185 Z: 7 8.023 1.913 0.394 0.735 0.667 0.667 CA 1.492 7 residues pruned to eliminate duplicates Z: 17 21.296 1.909 0.530 0.884 0.938 0.812 CB 1.405 17 residues pruned to eliminate duplicates Z: 9 4.552 1.752 0.468 0.224 0.625 0.375 CB 1.384 9 residues pruned to eliminate duplicates Z: 8 6.644 1.657 0.325 0.706 0.857 0.571 CB 1.106 Z: 8 9.372 1.767 0.540 0.793 1.000 0.571 CB 1.007 7 residues pruned to eliminate duplicates Z: 12 18.847 1.896 0.765 0.834 1.000 0.818 CB 1.273 12 residues pruned to eliminate duplicates Z: 11 10.381 1.865 0.380 0.887 1.000 0.800 CB 0.919 11 residues pruned to eliminate duplicates Z: 13 19.671 1.938 0.693 0.895 0.917 0.917 N 1.354 13 residues pruned to eliminate duplicates Z: 8 9.616 1.728 0.322 0.866 1.000 0.714 CB 1.165 Z: 21 11.224 1.715 0.503 0.447 0.800 0.650 CB 1.286 21 residues pruned to eliminate duplicates Z: 10 9.715 1.609 0.481 0.675 1.000 0.889 N 1.156 8 residues pruned to eliminate duplicates Z: 11 20.160 1.922 0.847 0.875 1.000 0.900 CB 1.307 11 residues pruned to eliminate duplicates Z: 12 6.114 1.679 0.156 0.482 0.818 0.636 CB 1.182 Z: 8 8.688 1.860 0.371 0.439 0.857 0.286 O 1.599 Z: 11 7.860 1.897 0.441 0.409 0.700 0.400 CB 1.429 17 residues pruned to eliminate duplicates Z: 9 2.863 1.827 -0.260 0.416 0.750 0.375 CB 1.089 Z: 8 9.841 1.912 0.128 0.894 1.000 1.000 CB 1.237 8 residues pruned to eliminate duplicates Z: 9 8.404 1.733 0.258 0.740 0.875 0.500 O 1.256 9 residues pruned to eliminate duplicates Z: 7 2.364 1.402 1.161 0.653 0.667 0.500 CB 0.414 Z: 18 9.557 1.814 0.221 0.432 0.882 0.588 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 10.807 1.482 0.651 0.827 1.000 0.667 N 0.961 Z: 14 9.811 1.770 0.334 0.572 1.000 0.538 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 3.855 1.629 0.764 0.457 0.800 0.400 CB 0.784 Z: 8 4.611 1.609 0.725 0.378 0.571 0.286 CB 1.253 Z: 9 13.289 1.788 0.678 0.845 1.000 0.625 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 7.653 1.725 0.554 0.575 0.857 0.286 CB 1.171 7 residues pruned to eliminate duplicates Z: 11 3.517 1.542 0.235 0.268 0.900 0.200 CB 0.845 Z: 12 14.150 1.911 0.587 0.897 1.000 1.000 CB 1.007 13 residues pruned to eliminate duplicates Z: 9 6.113 1.733 0.225 0.784 0.875 0.750 CB 0.906 8 residues pruned to eliminate duplicates Z: 18 9.761 1.752 0.590 0.316 0.824 0.471 CB 1.265 18 residues pruned to eliminate duplicates Z: 8 2.836 1.767 0.102 0.341 0.714 0.429 CB 0.916 Z: 6 3.814 1.528 0.029 0.650 1.000 0.600 CB 0.943 Z: 21 25.120 1.996 0.531 0.828 0.900 0.750 CA 1.538 21 residues pruned to eliminate duplicates Z: 13 15.068 2.049 0.841 0.553 1.000 0.833 CB 1.095 13 residues pruned to eliminate duplicates Z: 6 3.100 1.472 0.584 0.269 0.800 0.400 N 0.966 Z: 8 5.047 1.933 0.071 0.459 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 14 6.179 1.627 0.221 0.319 0.923 0.385 CB 1.141 10 residues pruned to eliminate duplicates Z: 8 3.824 1.731 0.328 0.370 0.857 0.429 CB 0.844 Z: 21 21.124 2.112 0.307 0.881 1.000 1.000 CB 1.239 21 residues pruned to eliminate duplicates Z: 31 14.070 1.841 0.546 0.532 0.867 0.567 CB 1.009 39 residues pruned to eliminate duplicates Z: 16 9.509 1.674 0.343 0.632 0.800 0.467 CB 1.206 24 residues pruned to eliminate duplicates Z: 11 20.637 1.898 0.776 0.907 1.000 1.000 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 5.331 1.827 0.324 0.424 0.778 0.333 CB 1.022 10 residues pruned to eliminate duplicates Z: 14 10.479 1.911 0.557 0.351 0.846 0.769 CB 1.356 16 residues pruned to eliminate duplicates Z: 20 18.791 2.085 0.522 0.884 1.000 0.842 CB 0.981 20 residues pruned to eliminate duplicates Z: 16 3.821 1.540 0.259 0.443 0.600 0.333 CB 0.899 Z: 21 28.282 2.151 0.680 0.924 1.000 0.950 CB 1.229 21 residues pruned to eliminate duplicates Z: 6 4.252 1.535 0.256 0.789 0.800 0.400 CB 0.956 Z: 6 4.330 1.549 0.703 0.826 0.800 0.800 CB 0.692 Z: 16 11.266 1.902 0.466 0.632 1.000 0.800 CB 0.922 16 residues pruned to eliminate duplicates Z: 13 6.368 1.681 0.138 0.538 0.750 0.583 CB 1.234 Z: 7 4.258 1.575 1.021 0.740 0.833 0.500 CB 0.528 7 residues pruned to eliminate duplicates Z: 16 20.202 1.947 0.635 0.893 0.933 0.867 CB 1.260 16 residues pruned to eliminate duplicates Z: 6 3.086 1.211 0.365 0.673 0.800 0.800 O 0.889 Z: 9 6.336 1.542 0.367 0.785 0.875 0.750 CB 0.944 8 residues pruned to eliminate duplicates Z: 13 8.113 1.482 0.430 0.813 1.000 0.667 CB 0.842 6 1.212 1.160 1.003 0.317 0.800 0.400 N 0.357 ? Z: 13 5.363 1.550 0.507 0.366 0.917 0.417 CB 0.835 7 residues pruned to eliminate duplicates Z: 14 9.025 1.625 1.076 0.861 1.000 0.615 CB 0.545 6 residues pruned to eliminate duplicates Z: 16 10.663 1.616 0.361 0.787 0.933 0.667 CB 1.042 8 residues pruned to eliminate duplicates Z: 9 6.224 1.741 0.326 0.518 0.875 0.625 CB 1.070 7 residues pruned to eliminate duplicates Z: 8 4.051 1.409 0.122 0.555 0.857 0.571 N 1.071 Z: 6 3.574 1.444 0.397 0.541 1.000 0.800 CB 0.761 Z: 9 5.049 1.654 0.197 0.520 0.750 0.375 CB 1.178 Z: 8 4.051 1.302 0.613 0.781 0.857 0.429 CB 0.664 8 residues pruned to eliminate duplicates Z: 6 3.811 1.662 -0.074 0.850 1.000 1.000 CB 0.820 Z: 8 7.206 1.395 0.572 0.772 1.000 0.857 N 0.976 Z: 31 15.096 1.887 0.425 0.431 0.833 0.467 CB 1.321 31 residues pruned to eliminate duplicates Z: 16 23.945 1.907 0.628 0.896 1.000 0.733 CB 1.427 16 residues pruned to eliminate duplicates Z: 8 4.898 1.444 0.527 0.725 0.714 0.429 CB 0.959 Z: 10 7.885 1.583 0.279 0.669 0.889 0.667 CB 1.249 10 residues pruned to eliminate duplicates Z: 15 18.357 2.043 0.644 0.734 0.929 0.786 CB 1.275 18 residues pruned to eliminate duplicates Z: 10 7.550 1.499 0.420 0.813 1.000 0.667 CB 0.901 10 residues pruned to eliminate duplicates Z: 6 3.473 1.529 0.222 0.684 0.800 0.400 N 0.877 Z: 20 9.005 1.790 0.421 0.402 0.842 0.368 CB 1.070 20 residues pruned to eliminate duplicates Z: 6 3.819 1.403 0.929 0.451 0.800 0.600 N 0.830 6 residues pruned to eliminate duplicates Z: 23 29.003 2.049 0.963 0.917 0.955 0.818 CB 1.137 23 residues pruned to eliminate duplicates Z: 9 5.665 1.846 0.646 0.745 1.000 0.875 CB 0.529 Z: 6 3.031 1.485 0.381 0.314 0.800 0.400 N 1.015 Z: 7 2.902 1.775 0.709 0.292 0.833 0.500 CB 0.591 Z: 10 9.354 1.762 0.525 0.496 0.889 0.667 N 1.311 10 residues pruned to eliminate duplicates Z: 7 5.608 1.478 0.414 0.603 1.000 0.667 N 0.993 Z: 7 2.500 1.419 0.383 0.180 0.833 0.500 N 0.918 7 residues pruned to eliminate duplicates 8 1.915 1.737 0.090 0.629 0.857 0.714 CB 0.395 ? Z: 12 6.360 1.889 0.118 0.332 0.909 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 12 10.741 2.068 0.484 0.613 0.909 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 20 11.310 1.789 0.335 0.498 0.895 0.421 CB 1.217 21 residues pruned to eliminate duplicates Z: 8 4.355 1.657 0.835 0.311 0.571 0.429 CB 1.168 5 residues pruned to eliminate duplicates Z: 6 4.626 1.281 0.507 0.848 1.000 0.600 CB 0.795 Z: 13 11.947 1.974 0.621 0.576 0.750 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 6 6.646 1.865 -0.152 0.802 1.000 0.800 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 7.672 1.822 0.624 0.610 0.800 0.600 CB 1.305 6 residues pruned to eliminate duplicates Z: 8 5.845 1.555 0.681 0.484 0.857 0.286 CB 1.003 Z: 10 3.709 1.367 0.335 0.662 0.889 0.444 CB 0.656 Z: 8 3.043 1.555 0.497 0.418 0.714 0.571 CB 0.754 Z: 17 8.067 1.849 0.226 0.306 0.812 0.625 CB 1.358 17 residues pruned to eliminate duplicates 6 0.983 1.439 0.070 0.296 0.800 0.400 CB 0.448 ? Z: 7 10.169 1.608 0.714 0.840 1.000 0.667 N 1.124 7 residues pruned to eliminate duplicates Z: 8 4.023 1.732 0.478 0.350 0.857 0.714 CB 0.815 8 residues pruned to eliminate duplicates 7 1.633 1.306 0.619 0.245 0.833 0.500 CB 0.508 ? Z: 10 3.640 1.365 0.412 0.323 0.778 0.444 CB 0.984 Z: 7 4.223 1.586 0.599 0.411 0.833 0.333 CB 0.895 Z: 9 4.828 1.704 0.933 0.254 0.625 0.250 N 1.099 8 1.448 1.228 -0.008 0.151 0.714 0.286 N 0.968 ? Z: 6 3.711 1.496 0.632 0.423 0.600 0.600 CB 1.227 Z: 8 7.898 1.559 0.414 0.706 0.857 0.714 O 1.311 8 residues pruned to eliminate duplicates Z: 6 3.760 1.718 0.432 0.561 0.600 0.600 O 1.073 6 residues pruned to eliminate duplicates Z: 9 10.079 1.934 0.492 0.617 0.875 0.500 CB 1.263 Z: 22 26.625 1.878 0.894 0.846 0.952 0.476 CB 1.274 22 residues pruned to eliminate duplicates Z: 6 2.166 1.710 0.235 0.208 0.600 0.400 O 1.080 Z: 8 5.050 1.692 0.344 0.257 0.857 0.571 CB 1.293 Z: 11 7.498 1.514 0.292 0.645 1.000 0.800 N 1.059 11 residues pruned to eliminate duplicates Z: 11 2.812 1.637 0.650 0.235 0.700 0.500 CB 0.640 Z: 11 3.711 1.636 0.982 0.341 0.700 0.500 CB 0.615 11 residues pruned to eliminate duplicates 8 1.587 1.386 0.316 0.242 0.571 0.429 N 0.776 ? Z: 8 3.161 1.294 0.243 0.421 0.857 0.429 CB 0.941 Z: 9 4.288 1.768 0.036 0.600 0.875 0.250 CB 0.860 Z: 11 4.512 1.502 0.687 0.503 0.800 0.300 CB 0.701 Z: 7 3.284 1.492 0.089 0.611 1.000 0.500 CB 0.743 Z: 8 8.473 1.600 0.345 0.897 1.000 1.000 CB 1.065 8 residues pruned to eliminate duplicates Z: 12 25.126 1.778 0.997 0.911 1.000 0.818 CB 1.512 11 residues pruned to eliminate duplicates Z: 12 7.325 1.703 0.074 0.588 0.818 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 8 3.162 1.594 0.307 0.301 0.571 0.571 CB 1.254 Z: 10 13.848 1.705 0.589 0.847 1.000 0.778 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 9.904 1.605 0.215 0.863 1.000 0.857 N 1.408 8 residues pruned to eliminate duplicates Z: 17 6.086 1.809 0.413 0.299 0.875 0.500 CB 0.852 17 residues pruned to eliminate duplicates Z: 13 6.194 1.577 0.455 0.218 0.833 0.417 CB 1.302 Z: 19 23.713 2.151 0.424 0.907 1.000 0.889 CB 1.297 19 residues pruned to eliminate duplicates Z: 7 3.013 1.329 0.476 0.630 0.667 0.667 N 0.832 Z: 6 6.046 1.877 0.196 0.790 1.000 0.800 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 5.813 1.600 0.498 0.456 0.833 0.500 N 1.243 6 residues pruned to eliminate duplicates Z: 10 5.307 1.879 1.049 0.892 1.000 0.667 CB 0.330 7 residues pruned to eliminate duplicates Z: 28 28.949 2.007 0.769 0.666 0.926 0.741 CB 1.453 31 residues pruned to eliminate duplicates Z: 6 3.455 1.425 0.155 0.469 1.000 0.400 C 0.970 Z: 7 2.355 1.672 0.413 0.367 0.667 0.333 CB 0.704 Z: 7 4.080 1.668 0.041 0.568 0.667 0.667 CB 1.347 Z: 6 2.628 1.389 -0.109 0.854 0.800 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 7.635 1.623 0.524 0.775 1.000 0.600 CB 1.083 Z: 8 5.217 1.465 0.301 0.442 1.000 0.429 N 1.098 Z: 9 8.532 1.530 0.376 0.681 1.000 0.750 N 1.213 9 residues pruned to eliminate duplicates Z: 26 27.038 1.837 0.657 0.873 1.000 0.720 N 1.294 27 residues pruned to eliminate duplicates Z: 6 2.121 1.505 0.498 0.370 0.400 0.200 N 1.208 3 residues pruned to eliminate duplicates Z: 8 3.886 1.465 0.441 0.448 0.857 0.714 CB 0.856 Z: 8 2.711 1.629 -0.037 0.383 0.714 0.286 CB 1.035 Z: 6 2.324 1.144 0.203 0.433 1.000 0.600 N 0.810 Z: 12 5.286 1.515 -0.081 0.586 1.000 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 6 2.928 1.308 0.194 0.844 1.000 0.800 CB 0.624 6 residues pruned to eliminate duplicates Z: 10 4.701 1.296 0.372 0.822 0.889 0.667 CB 0.750 10 residues pruned to eliminate duplicates Z: 9 3.662 1.604 0.257 0.277 0.750 0.375 CB 1.102 Z: 13 11.020 1.906 0.578 0.522 0.833 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 14 12.930 2.026 0.228 0.723 0.923 0.692 CB 1.277 14 residues pruned to eliminate duplicates Z: 11 10.890 1.967 1.016 0.635 0.900 0.700 CB 0.850 11 residues pruned to eliminate duplicates Z: 6 2.934 1.662 0.850 0.100 0.600 0.400 CB 1.185 Z: 10 5.340 1.328 0.263 0.660 0.889 0.556 CB 1.029 14 residues pruned to eliminate duplicates Z: 12 3.187 1.464 0.331 0.438 0.727 0.545 CB 0.723 Z: 6 2.914 1.325 0.746 0.435 0.600 0.600 CB 1.004 Z: 10 3.988 1.422 0.213 0.301 0.889 0.556 CB 1.082 6 1.846 1.244 0.445 0.351 0.600 0.400 C 0.899 ? Z: 9 4.572 1.511 0.303 0.430 0.875 0.500 N 1.009 Z: 8 4.078 1.462 0.652 0.334 0.714 0.286 CB 1.071 Z: 7 2.206 1.179 0.480 0.249 0.667 0.500 C 1.034 Z: 6 4.935 1.474 0.147 0.612 1.000 0.800 N 1.173 6 residues pruned to eliminate duplicates Z: 13 7.496 1.679 0.727 0.582 0.917 0.583 CB 0.753 13 residues pruned to eliminate duplicates Z: 12 8.437 1.597 0.184 0.823 0.818 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 9 6.991 1.426 0.502 0.549 0.875 0.500 O 1.257 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.298 1.102 0.426 0.440 0.800 0.800 N 0.869 6 residues pruned to eliminate duplicates Z: 10 8.651 1.710 0.292 0.783 0.889 0.889 CB 1.144 12 residues pruned to eliminate duplicates Z: 6 7.359 1.480 0.491 0.811 1.000 0.600 CB 1.138 Z: 6 8.805 1.468 0.812 0.841 1.000 0.400 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 3.156 1.296 0.505 0.382 0.800 0.600 N 1.026 Z: 6 4.568 1.640 0.087 0.408 1.000 0.400 O 1.261 6 residues pruned to eliminate duplicates Z: 8 6.063 1.895 0.052 0.464 0.857 0.571 CB 1.392 7 residues pruned to eliminate duplicates Z: 6 2.723 1.653 -0.012 0.200 0.800 0.000 O 1.332 Z: 8 7.015 1.493 0.455 0.536 1.000 0.714 N 1.179 6 residues pruned to eliminate duplicates Z: 8 5.642 1.401 0.417 0.517 0.857 0.429 N 1.232 8 residues pruned to eliminate duplicates Z: 11 6.953 1.602 0.202 0.804 1.000 0.900 CB 0.876 Z: 10 10.214 1.645 0.313 0.862 1.000 0.889 CB 1.157 10 residues pruned to eliminate duplicates Z: 11 11.340 1.626 0.430 0.818 1.000 0.800 CB 1.170 11 residues pruned to eliminate duplicates Z: 7 8.037 1.618 0.374 0.816 1.000 1.000 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 12.387 1.979 0.661 0.655 1.000 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 18 8.895 1.784 0.253 0.486 0.941 0.471 CB 1.040 18 residues pruned to eliminate duplicates Z: 15 9.123 1.905 0.348 0.542 0.857 0.500 CB 1.063 15 residues pruned to eliminate duplicates Z: 19 10.263 1.788 0.344 0.580 0.889 0.722 CB 1.048 19 residues pruned to eliminate duplicates Z: 14 6.147 1.821 0.331 0.402 0.769 0.385 CB 1.014 12 residues pruned to eliminate duplicates Z: 8 8.207 1.632 0.888 0.524 0.857 0.286 N 1.147 5 residues pruned to eliminate duplicates Z: 16 21.645 1.846 0.825 0.715 0.933 0.400 CB 1.463 17 residues pruned to eliminate duplicates Z: 14 20.200 1.860 0.598 0.853 1.000 0.692 CB 1.394 14 residues pruned to eliminate duplicates Z: 10 6.465 1.791 0.406 0.396 0.778 0.333 CB 1.227 10 residues pruned to eliminate duplicates Z: 15 15.980 1.825 0.555 0.751 0.857 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 19 14.415 1.797 0.703 0.547 0.778 0.444 CB 1.364 17 residues pruned to eliminate duplicates Z: 14 21.421 1.894 0.675 0.882 0.923 0.538 CB 1.467 14 residues pruned to eliminate duplicates Z: 23 11.565 1.688 0.589 0.474 0.818 0.273 CB 1.154 23 residues pruned to eliminate duplicates Z: 18 16.224 1.781 0.663 0.637 0.824 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 12 12.434 1.875 0.636 0.734 0.818 0.545 CB 1.210 12 residues pruned to eliminate duplicates Z: 26 12.667 1.724 0.495 0.497 0.840 0.440 CB 1.173 24 residues pruned to eliminate duplicates Z: 14 24.288 1.855 0.710 0.868 1.000 0.615 CB 1.553 14 residues pruned to eliminate duplicates Z: 15 16.692 1.842 0.686 0.756 0.857 0.500 CB 1.335 15 residues pruned to eliminate duplicates Z: 14 6.401 1.526 0.446 0.302 0.846 0.308 N 1.185 14 residues pruned to eliminate duplicates Z: 9 8.091 1.617 0.628 0.591 0.875 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 9 5.917 1.455 0.398 0.573 0.875 0.625 O 1.095 9 residues pruned to eliminate duplicates Z: 7 2.965 1.684 0.309 0.708 0.833 0.500 CB 0.546 7 residues pruned to eliminate duplicates Z: 6 2.285 1.706 0.355 0.592 0.800 0.400 CB 0.506 6 residues pruned to eliminate duplicates Z: 6 3.018 1.604 0.395 0.265 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates 6 1.977 1.560 -0.116 0.486 1.000 0.400 CB 0.650 ? Z: 12 4.690 1.587 0.088 0.426 0.909 0.636 CB 0.973 8 residues pruned to eliminate duplicates Z: 9 8.803 1.717 0.355 0.644 1.000 0.500 N 1.169 11 residues pruned to eliminate duplicates Z: 15 12.863 1.661 0.497 0.796 0.929 0.500 CB 1.149 21 residues pruned to eliminate duplicates Z: 12 5.105 1.635 0.102 0.588 0.818 0.273 CB 0.960 12 residues pruned to eliminate duplicates Z: 11 6.554 1.648 0.554 0.594 0.700 0.400 CB 1.057 9 residues pruned to eliminate duplicates Z: 11 8.560 1.639 0.743 0.606 0.800 0.400 CB 1.071 20 residues pruned to eliminate duplicates Z: 7 6.492 1.719 0.701 0.751 0.667 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 4.803 1.937 0.439 0.386 0.800 0.200 CB 1.087 6 residues pruned to eliminate duplicates Z: 13 10.446 1.625 0.646 0.717 0.833 0.417 CB 1.112 13 residues pruned to eliminate duplicates Z: 10 10.438 1.759 0.602 0.721 0.778 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 13.763 1.879 0.542 0.696 1.000 0.571 CB 1.501 15 residues pruned to eliminate duplicates Z: 7 13.587 1.846 0.520 0.799 1.000 0.833 CA 1.521 7 residues pruned to eliminate duplicates Z: 8 10.980 1.813 0.803 0.667 0.857 0.286 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 11.906 1.716 0.574 0.735 1.000 0.714 CB 1.350 9 residues pruned to eliminate duplicates Z: 9 9.718 1.679 0.554 0.778 0.875 0.750 CB 1.178 9 residues pruned to eliminate duplicates Z: 12 9.055 1.668 0.721 0.549 0.727 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 8.567 1.599 0.581 0.634 1.000 0.667 CB 0.863 11 residues pruned to eliminate duplicates Z: 9 13.037 1.706 0.723 0.786 1.000 0.875 CB 1.219 9 residues pruned to eliminate duplicates Z: 13 7.517 1.596 0.346 0.667 0.917 0.583 CB 0.944 13 residues pruned to eliminate duplicates Z: 8 3.313 1.420 0.196 0.426 0.857 0.571 CB 0.929 5 residues pruned to eliminate duplicates Z: 24 25.617 1.968 0.360 0.878 0.957 0.652 CA 1.514 24 residues pruned to eliminate duplicates Z: 11 6.245 1.638 0.540 0.456 0.700 0.100 N 1.170 11 residues pruned to eliminate duplicates Z: 13 7.319 1.552 0.682 0.480 0.667 0.250 CA 1.239 13 residues pruned to eliminate duplicates Z: 7 7.692 1.651 1.152 0.401 0.833 0.167 N 1.178 7 residues pruned to eliminate duplicates Z: 20 24.288 1.898 0.527 0.803 1.000 0.684 N 1.475 20 residues pruned to eliminate duplicates Z: 11 12.322 1.888 0.912 0.380 0.800 0.400 N 1.533 11 residues pruned to eliminate duplicates Z: 19 25.140 2.040 0.525 0.848 0.889 0.722 CA 1.589 19 residues pruned to eliminate duplicates Z: 17 25.882 2.084 0.532 0.877 1.000 0.812 CA 1.472 22 residues pruned to eliminate duplicates Z: 21 24.772 1.944 0.553 0.874 0.950 0.800 CA 1.406 21 residues pruned to eliminate duplicates Z: 17 27.032 2.095 0.613 0.814 0.938 0.750 CB 1.623 17 residues pruned to eliminate duplicates Z: 24 22.234 1.917 0.624 0.694 0.826 0.522 N 1.509 23 residues pruned to eliminate duplicates Z: 17 25.596 1.981 0.477 0.905 1.000 0.750 CA 1.556 17 residues pruned to eliminate duplicates Z: 22 27.606 2.030 0.524 0.762 0.952 0.714 CA 1.621 24 residues pruned to eliminate duplicates Z: 23 29.350 1.991 0.575 0.848 0.955 0.727 CB 1.550 22 residues pruned to eliminate duplicates Z: 15 23.626 2.046 0.542 0.894 0.929 0.786 CB 1.546 15 residues pruned to eliminate duplicates Z: 21 32.972 2.020 0.669 0.816 1.000 0.700 N 1.662 21 residues pruned to eliminate duplicates Z: 22 26.373 2.028 0.545 0.753 0.905 0.571 N 1.620 22 residues pruned to eliminate duplicates Z: 25 20.935 1.843 0.537 0.721 0.875 0.583 CB 1.412 25 residues pruned to eliminate duplicates Z: 21 26.491 1.996 0.563 0.800 0.950 0.700 N 1.537 21 residues pruned to eliminate duplicates Z: 15 20.837 2.066 0.451 0.854 0.929 0.714 CB 1.477 15 residues pruned to eliminate duplicates Z: 17 23.990 1.977 0.705 0.787 0.875 0.500 CB 1.580 17 residues pruned to eliminate duplicates Z: 22 26.075 1.929 0.773 0.755 0.857 0.571 N 1.547 21 residues pruned to eliminate duplicates Z: 9 14.846 1.959 0.683 0.906 1.000 0.875 CB 1.132 10 residues pruned to eliminate duplicates Z: 12 12.315 1.740 0.499 0.860 0.909 0.727 CB 1.151 12 residues pruned to eliminate duplicates Z: 17 11.685 1.942 0.444 0.614 0.875 0.375 CB 1.069 17 residues pruned to eliminate duplicates Z: 10 11.975 1.939 0.486 0.790 1.000 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 17 15.741 1.999 0.510 0.728 0.812 0.562 CB 1.306 20 residues pruned to eliminate duplicates Z: 10 11.897 1.890 0.763 0.794 0.889 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 16 14.963 1.982 0.688 0.663 0.867 0.600 CB 1.145 16 residues pruned to eliminate duplicates Z: 19 16.734 1.955 0.590 0.650 0.889 0.333 CB 1.241 17 residues pruned to eliminate duplicates Z: 17 9.741 1.824 0.513 0.551 0.812 0.250 CB 1.034 17 residues pruned to eliminate duplicates Z: 16 14.391 1.962 0.621 0.610 0.867 0.400 CB 1.214 16 residues pruned to eliminate duplicates Z: 15 15.412 2.042 0.454 0.734 0.857 0.571 CB 1.312 15 residues pruned to eliminate duplicates Z: 16 16.127 2.022 0.496 0.665 0.933 0.467 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 5.650 1.802 0.288 0.658 0.600 0.200 O 1.568 6 residues pruned to eliminate duplicates Z: 18 16.000 1.986 0.548 0.687 0.882 0.412 CB 1.205 18 residues pruned to eliminate duplicates Z: 19 17.679 1.927 0.568 0.635 0.944 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 6 4.011 1.466 0.666 0.734 0.600 0.400 CB 0.992 Z: 10 12.723 1.838 0.612 0.777 1.000 0.778 CB 1.121 10 residues pruned to eliminate duplicates Z: 10 7.578 1.571 0.595 0.692 0.889 0.556 CB 0.951 10 residues pruned to eliminate duplicates Z: 9 8.856 1.792 0.802 0.685 0.750 0.375 CB 1.091 12 residues pruned to eliminate duplicates Z: 15 11.951 1.645 0.734 0.719 0.857 0.357 CB 1.072 16 residues pruned to eliminate duplicates Z: 12 10.809 1.750 0.528 0.875 0.909 0.182 CB 0.975 14 residues pruned to eliminate duplicates Z: 14 12.546 1.622 0.795 0.878 0.923 0.615 CB 0.940 14 residues pruned to eliminate duplicates Z: 14 9.362 1.630 0.922 0.717 0.846 0.308 CB 0.805 14 residues pruned to eliminate duplicates Z: 13 10.703 1.673 0.881 0.820 0.833 0.333 CB 0.893 13 residues pruned to eliminate duplicates Z: 11 12.314 1.685 0.934 0.857 0.900 0.400 CB 0.978 11 residues pruned to eliminate duplicates Z: 13 10.991 1.568 0.596 0.822 1.000 0.500 CB 0.959 11 residues pruned to eliminate duplicates Z: 12 11.135 1.615 0.914 0.837 0.818 0.727 CB 0.993 12 residues pruned to eliminate duplicates Z: 14 8.998 1.592 0.841 0.810 0.846 0.615 CB 0.768 14 residues pruned to eliminate duplicates Z: 7 6.663 1.486 0.858 0.643 1.000 0.667 CB 0.862 7 residues pruned to eliminate duplicates Z: 12 9.734 1.649 0.327 0.844 1.000 0.727 CB 0.998 12 residues pruned to eliminate duplicates Z: 11 7.198 1.578 0.698 0.557 0.900 0.400 N 0.893 11 residues pruned to eliminate duplicates Z: 10 5.818 1.601 0.361 0.437 0.889 0.333 N 1.068 10 residues pruned to eliminate duplicates Z: 12 6.774 1.616 0.411 0.486 0.909 0.273 CB 0.999 12 residues pruned to eliminate duplicates Z: 11 9.909 1.696 0.651 0.809 0.800 0.600 CB 1.068 12 residues pruned to eliminate duplicates Z: 13 8.213 1.563 0.639 0.724 0.833 0.500 CB 0.907 13 residues pruned to eliminate duplicates Z: 14 8.110 1.592 0.347 0.698 0.846 0.462 CB 1.035 13 residues pruned to eliminate duplicates Z: 13 10.821 1.613 0.443 0.839 1.000 0.750 CB 1.002 14 residues pruned to eliminate duplicates Z: 18 18.480 1.963 0.414 0.848 1.000 0.765 CB 1.197 20 residues pruned to eliminate duplicates Z: 12 14.922 2.076 0.457 0.685 1.000 0.455 CB 1.256 12 residues pruned to eliminate duplicates Z: 11 6.145 1.894 0.349 0.498 1.000 0.400 CB 0.762 11 residues pruned to eliminate duplicates Z: 16 8.311 1.853 0.451 0.507 0.867 0.400 CB 0.914 16 residues pruned to eliminate duplicates Z: 10 6.107 1.862 0.487 0.635 0.667 0.333 CB 0.972 10 residues pruned to eliminate duplicates Z: 15 10.883 1.844 0.688 0.656 0.929 0.429 CB 0.871 15 residues pruned to eliminate duplicates Z: 17 7.694 1.825 0.561 0.429 0.688 0.562 CB 1.057 17 residues pruned to eliminate duplicates Z: 26 18.598 1.921 0.585 0.658 0.880 0.520 CB 1.199 26 residues pruned to eliminate duplicates Z: 28 21.940 1.988 0.622 0.658 0.926 0.704 CB 1.222 27 residues pruned to eliminate duplicates Z: 18 22.664 1.959 0.778 0.814 1.000 0.706 CB 1.201 18 residues pruned to eliminate duplicates Z: 19 23.868 1.977 0.770 0.841 0.944 0.833 CB 1.269 19 residues pruned to eliminate duplicates Z: 22 18.556 1.895 0.627 0.689 0.905 0.667 CB 1.221 22 residues pruned to eliminate duplicates Z: 18 22.966 2.045 0.871 0.754 0.882 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 27 22.139 2.024 0.763 0.670 0.885 0.654 CB 1.175 27 residues pruned to eliminate duplicates Z: 16 13.543 1.971 0.659 0.563 0.733 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 26 19.907 1.986 0.640 0.577 0.920 0.520 CB 1.234 26 residues pruned to eliminate duplicates Z: 35 19.664 1.965 0.608 0.575 0.941 0.412 CB 1.055 61 residues pruned to eliminate duplicates Z: 8 3.415 1.461 0.507 0.426 0.857 0.571 CB 0.739 8 residues pruned to eliminate duplicates Z: 32 16.970 2.032 0.513 0.432 0.742 0.484 CB 1.435 32 residues pruned to eliminate duplicates Z: 28 15.768 1.943 0.638 0.384 0.778 0.481 CB 1.387 28 residues pruned to eliminate duplicates Z: 28 18.020 1.893 0.805 0.406 0.889 0.593 CB 1.261 30 residues pruned to eliminate duplicates 6 1.771 1.323 0.993 0.148 0.600 0.600 N 0.772 ? Z: 6 10.174 1.917 0.856 0.311 1.000 0.400 N 1.576 6 residues pruned to eliminate duplicates Z: 34 25.696 2.053 0.622 0.547 0.909 0.606 CB 1.411 34 residues pruned to eliminate duplicates Z: 23 12.534 1.889 0.584 0.305 0.864 0.545 CB 1.284 23 residues pruned to eliminate duplicates Z: 44 26.587 2.024 0.665 0.531 0.930 0.698 CB 1.255 47 residues pruned to eliminate duplicates Z: 12 14.352 1.947 0.799 0.666 0.909 0.727 CB 1.166 12 residues pruned to eliminate duplicates Z: 22 19.562 2.053 0.743 0.501 0.905 0.619 CB 1.317 22 residues pruned to eliminate duplicates Z: 15 11.881 1.971 0.497 0.352 0.786 0.357 CB 1.607 15 residues pruned to eliminate duplicates Z: 14 10.481 1.907 0.343 0.616 0.846 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 9 8.207 2.006 0.409 0.658 0.875 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 8 10.138 2.045 0.386 0.741 0.857 0.857 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 11.882 2.066 0.335 0.757 1.000 1.000 CB 1.295 8 residues pruned to eliminate duplicates Z: 15 10.848 2.060 0.539 0.509 0.857 0.500 CB 1.057 15 residues pruned to eliminate duplicates Z: 15 8.134 2.039 0.245 0.534 0.786 0.571 CB 1.054 15 residues pruned to eliminate duplicates Z: 15 12.818 2.051 0.573 0.458 0.857 0.500 CB 1.293 15 residues pruned to eliminate duplicates Z: 30 15.626 2.036 0.561 0.427 0.897 0.655 CB 1.098 24 residues pruned to eliminate duplicates Z: 6 4.529 1.435 0.657 0.460 0.800 0.600 C 1.109 6 residues pruned to eliminate duplicates Z: 16 7.875 1.948 0.488 0.353 0.867 0.533 CB 0.949 16 residues pruned to eliminate duplicates Z: 17 12.868 2.010 0.691 0.418 0.938 0.625 CB 1.100 18 residues pruned to eliminate duplicates Z: 8 8.169 1.579 0.894 0.466 0.857 0.571 N 1.246 8 residues pruned to eliminate duplicates Z: 14 13.890 2.153 0.726 0.377 0.923 0.615 CB 1.281 14 residues pruned to eliminate duplicates Z: 21 18.839 2.075 0.771 0.434 0.950 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 5.510 1.750 0.479 0.249 1.000 0.200 N 1.272 6 residues pruned to eliminate duplicates Z: 23 12.524 1.985 0.710 0.314 0.864 0.591 CB 1.119 23 residues pruned to eliminate duplicates Z: 19 14.021 2.050 0.735 0.376 0.944 0.556 CB 1.124 19 residues pruned to eliminate duplicates Z: 20 11.017 2.031 0.480 0.278 0.947 0.474 CB 1.140 20 residues pruned to eliminate duplicates Z: 22 12.317 2.038 0.592 0.371 0.857 0.429 CB 1.109 22 residues pruned to eliminate duplicates Z: 20 13.841 2.033 0.721 0.369 0.947 0.526 CB 1.103 20 residues pruned to eliminate duplicates Z: 20 13.631 2.001 0.595 0.393 1.000 0.579 CB 1.097 20 residues pruned to eliminate duplicates Z: 20 15.770 2.012 0.769 0.388 1.000 0.632 CB 1.144 20 residues pruned to eliminate duplicates Z: 13 7.259 1.847 0.300 0.352 0.833 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 8 8.237 1.836 0.144 0.562 1.000 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 12 5.669 1.833 0.187 0.384 0.818 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 3.806 1.763 0.396 0.249 0.800 0.300 CB 0.817 11 residues pruned to eliminate duplicates Z: 31 12.887 1.965 0.591 0.320 0.833 0.433 CB 1.101 38 residues pruned to eliminate duplicates Z: 9 3.059 1.868 0.100 0.400 0.625 0.500 CB 0.935 8 residues pruned to eliminate duplicates Z: 7 6.686 1.880 0.186 0.569 0.833 0.167 N 1.373 12 residues pruned to eliminate duplicates Z: 6 5.142 1.743 0.725 0.284 0.800 0.200 CB 1.219 Z: 8 5.997 1.744 0.768 0.339 0.714 0.143 N 1.227 15 residues pruned to eliminate duplicates Z: 7 2.473 1.253 0.632 0.501 0.667 0.500 N 0.740 Z: 7 4.227 1.446 0.793 0.359 0.667 0.167 N 1.163 10 residues pruned to eliminate duplicates Z: 6 3.667 1.875 0.204 0.232 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 10 6.387 1.808 0.264 0.261 1.000 0.111 CB 1.225 10 residues pruned to eliminate duplicates Z: 12 6.963 1.925 0.442 0.176 0.818 0.182 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 9.221 1.907 0.623 0.221 0.909 0.273 CB 1.370 12 residues pruned to eliminate duplicates 9 1.787 1.388 0.524 0.238 0.625 0.250 N 0.648 ? Z: 6 2.399 1.382 0.408 0.497 1.000 0.600 N 0.553 Z: 6 3.278 1.474 0.435 0.665 0.600 0.400 N 0.991 6 residues pruned to eliminate duplicates Z: 10 11.569 1.743 0.627 0.626 1.000 0.667 CB 1.208 13 residues pruned to eliminate duplicates Z: 9 10.309 1.748 0.637 0.589 0.875 0.625 N 1.337 9 residues pruned to eliminate duplicates Z: 7 12.934 1.912 0.807 0.816 0.833 0.667 CB 1.394 7 residues pruned to eliminate duplicates Z: 7 12.325 1.831 0.436 0.848 1.000 0.833 CB 1.420 7 residues pruned to eliminate duplicates Z: 9 8.166 1.872 0.174 0.572 0.875 0.750 CB 1.400 9 residues pruned to eliminate duplicates Z: 12 10.102 2.064 0.723 0.399 0.818 0.455 CB 1.164 Z: 14 18.122 1.852 0.668 0.694 1.000 0.846 CB 1.363 25 residues pruned to eliminate duplicates Z: 11 20.708 2.153 0.533 0.812 1.000 1.000 CB 1.512 11 residues pruned to eliminate duplicates Z: 16 25.058 2.059 0.699 0.788 1.000 0.933 CB 1.436 17 residues pruned to eliminate duplicates Z: 11 11.540 1.909 0.225 0.861 1.000 0.900 CB 1.147 11 residues pruned to eliminate duplicates Z: 16 22.796 2.072 0.697 0.710 1.000 0.667 CB 1.384 16 residues pruned to eliminate duplicates Z: 13 18.214 2.178 0.661 0.742 0.917 0.833 CB 1.277 13 residues pruned to eliminate duplicates Z: 15 17.292 2.120 0.501 0.712 0.929 0.714 CB 1.290 14 residues pruned to eliminate duplicates Z: 9 19.812 2.028 0.687 0.882 1.000 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 15 15.129 2.065 0.403 0.655 0.929 0.643 CB 1.301 15 residues pruned to eliminate duplicates Z: 13 18.025 2.029 0.961 0.453 1.000 0.500 CB 1.373 14 residues pruned to eliminate duplicates Z: 10 6.147 1.513 0.469 0.566 1.000 0.333 N 0.865 16 residues pruned to eliminate duplicates Z: 15 15.790 1.932 0.698 0.778 1.000 0.929 CB 1.006 23 residues pruned to eliminate duplicates Z: 19 9.577 1.669 0.481 0.590 0.889 0.667 CB 0.942 19 residues pruned to eliminate duplicates Z: 14 8.050 1.806 0.336 0.531 0.846 0.615 CB 1.061 14 residues pruned to eliminate duplicates Z: 16 11.968 1.747 0.685 0.566 0.933 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 15 8.204 1.768 0.349 0.458 0.714 0.571 CB 1.344 15 residues pruned to eliminate duplicates Z: 19 12.289 1.793 0.403 0.676 0.944 0.722 CB 1.037 19 residues pruned to eliminate duplicates Z: 14 9.792 1.740 0.578 0.479 0.923 0.538 CB 1.094 14 residues pruned to eliminate duplicates Z: 20 16.841 1.806 0.540 0.654 1.000 0.684 CB 1.203 27 residues pruned to eliminate duplicates Z: 18 15.799 1.864 0.622 0.658 1.000 0.765 CB 1.095 17 residues pruned to eliminate duplicates Z: 12 13.952 2.000 0.514 0.825 1.000 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 13 16.549 1.927 0.591 0.774 1.000 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 14 15.862 1.872 0.599 0.866 1.000 1.000 CB 1.076 13 residues pruned to eliminate duplicates Z: 14 15.671 1.840 0.522 0.744 1.000 0.923 CB 1.248 14 residues pruned to eliminate duplicates Z: 8 4.744 1.529 0.453 0.620 0.714 0.429 CB 1.008 Z: 8 6.580 1.510 0.385 0.622 1.000 0.286 CB 1.060 8 residues pruned to eliminate duplicates Z: 6 3.948 1.531 0.566 0.560 0.800 0.200 N 0.869 6 residues pruned to eliminate duplicates Z: 11 4.922 1.641 0.264 0.532 0.800 0.300 CB 0.909 10 residues pruned to eliminate duplicates Z: 10 6.836 1.286 0.470 0.672 1.000 0.444 O 1.028 9 residues pruned to eliminate duplicates Z: 6 5.843 1.529 0.427 0.503 1.000 0.400 N 1.194 6 residues pruned to eliminate duplicates Z: 16 9.928 1.954 0.410 0.336 0.867 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 18 9.136 1.716 0.377 0.367 0.882 0.588 CB 1.226 18 residues pruned to eliminate duplicates Z: 14 8.878 1.824 0.345 0.330 0.923 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 12 12.048 1.866 0.657 0.431 0.909 0.727 CB 1.388 11 residues pruned to eliminate duplicates Z: 6 8.481 1.641 0.401 0.822 1.000 0.600 N 1.248 6 residues pruned to eliminate duplicates Z: 6 5.172 1.862 0.594 0.365 0.600 0.600 CB 1.501 6 residues pruned to eliminate duplicates Z: 7 3.615 1.595 0.491 0.291 0.667 0.333 CB 1.177 6 residues pruned to eliminate duplicates Z: 14 7.852 1.401 0.344 0.685 1.000 0.769 CB 0.976 10 residues pruned to eliminate duplicates Z: 11 6.858 1.419 0.272 0.623 1.000 0.300 CB 1.070 11 residues pruned to eliminate duplicates Z: 18 12.365 1.575 0.555 0.491 0.882 0.471 O 1.400 19 residues pruned to eliminate duplicates Z: 9 7.715 1.532 0.093 0.842 1.000 0.750 O 1.213 9 residues pruned to eliminate duplicates Z: 14 6.511 1.560 0.257 0.407 0.846 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 15 11.740 1.677 0.428 0.612 0.929 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 17 10.884 1.635 0.447 0.555 0.938 0.562 CB 1.163 17 residues pruned to eliminate duplicates Z: 9 3.104 1.485 0.468 0.475 0.625 0.375 CB 0.827 9 residues pruned to eliminate duplicates Z: 6 2.637 1.471 0.448 0.440 0.800 0.400 CB 0.736 6 residues pruned to eliminate duplicates Z: 8 7.386 1.496 0.747 0.649 1.000 0.429 CB 0.930 8 residues pruned to eliminate duplicates Z: 9 6.147 1.458 0.594 0.682 0.875 0.500 CB 0.904 9 residues pruned to eliminate duplicates Z: 7 5.930 1.471 0.700 0.797 1.000 0.667 N 0.746 7 residues pruned to eliminate duplicates Z: 8 4.959 1.413 0.426 0.699 0.857 0.714 N 0.905 8 residues pruned to eliminate duplicates Z: 7 3.669 1.552 0.159 0.340 1.000 0.500 CB 0.991 Z: 6 5.662 1.706 0.526 0.295 1.000 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 11 3.663 1.881 0.133 0.336 0.700 0.500 CB 0.929 11 residues pruned to eliminate duplicates Z: 10 10.119 1.981 0.319 0.616 0.889 0.889 CB 1.301 12 residues pruned to eliminate duplicates Z: 9 10.591 1.720 0.436 0.819 1.000 0.375 CB 1.150 9 residues pruned to eliminate duplicates Z: 6 6.744 1.857 0.452 0.671 1.000 0.200 CB 0.955 6 residues pruned to eliminate duplicates Z: 6 7.155 1.881 0.289 0.642 1.000 0.800 CB 1.155 6 residues pruned to eliminate duplicates Z: 9 12.290 1.742 0.656 0.830 1.000 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 3.957 1.702 0.158 0.826 0.833 0.500 CB 0.742 13 residues pruned to eliminate duplicates Z: 6 7.138 1.680 0.596 0.769 1.000 0.400 CB 0.938 6 residues pruned to eliminate duplicates Z: 9 3.310 1.901 0.250 0.411 0.875 0.625 CB 0.618 9 residues pruned to eliminate duplicates Z: 19 11.594 1.862 0.485 0.588 0.889 0.611 CB 1.022 19 residues pruned to eliminate duplicates Z: 23 16.529 1.996 0.740 0.620 0.955 0.682 CB 0.949 23 residues pruned to eliminate duplicates Z: 15 12.794 1.998 0.527 0.598 0.929 0.714 CB 1.100 15 residues pruned to eliminate duplicates Z: 18 13.931 2.016 0.542 0.546 1.000 0.765 CB 1.039 18 residues pruned to eliminate duplicates Z: 18 12.104 1.948 0.488 0.528 0.941 0.588 CB 1.046 18 residues pruned to eliminate duplicates Z: 24 15.057 1.936 0.618 0.540 0.913 0.565 CB 1.056 24 residues pruned to eliminate duplicates Z: 20 16.622 1.946 0.871 0.502 0.947 0.579 CB 1.104 23 residues pruned to eliminate duplicates Z: 11 7.604 1.927 0.212 0.510 0.800 0.400 CB 1.274 11 residues pruned to eliminate duplicates Z: 16 15.746 2.129 0.665 0.434 1.000 0.600 CB 1.228 18 residues pruned to eliminate duplicates Z: 8 10.570 1.701 0.585 0.733 0.857 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 21 15.461 2.003 0.654 0.579 1.000 0.750 CB 0.968 20 residues pruned to eliminate duplicates Z: 8 10.326 1.587 1.002 0.468 1.000 0.571 N 1.270 7 residues pruned to eliminate duplicates Z: 8 8.527 1.692 1.118 0.482 0.714 0.286 N 1.283 8 residues pruned to eliminate duplicates Z: 25 14.095 1.962 0.428 0.479 0.833 0.500 CB 1.259 25 residues pruned to eliminate duplicates Z: 25 14.997 1.912 0.662 0.330 0.792 0.583 N 1.466 29 residues pruned to eliminate duplicates Z: 19 25.104 2.099 0.782 0.739 0.833 0.556 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 20.412 2.104 0.443 0.667 0.947 0.632 CB 1.395 20 residues pruned to eliminate duplicates Z: 19 14.243 1.987 0.766 0.529 0.833 0.611 CB 1.116 19 residues pruned to eliminate duplicates Z: 19 17.481 2.052 0.567 0.574 1.000 0.611 CB 1.193 19 residues pruned to eliminate duplicates Z: 17 12.221 1.898 0.642 0.469 0.812 0.375 CB 1.245 17 residues pruned to eliminate duplicates Z: 17 10.425 1.963 0.624 0.413 0.750 0.438 CB 1.194 17 residues pruned to eliminate duplicates Z: 23 24.995 1.990 1.025 0.530 0.864 0.364 CB 1.487 23 residues pruned to eliminate duplicates Z: 32 23.026 1.991 0.759 0.664 0.839 0.613 CB 1.209 32 residues pruned to eliminate duplicates Z: 28 23.162 1.950 0.907 0.499 0.889 0.444 CB 1.350 28 residues pruned to eliminate duplicates Z: 33 32.817 1.973 0.930 0.600 0.875 0.625 N 1.582 33 residues pruned to eliminate duplicates Z: 15 25.061 2.125 0.822 0.760 0.929 0.571 N 1.478 15 residues pruned to eliminate duplicates Z: 25 27.163 2.057 1.002 0.545 0.875 0.542 CB 1.472 25 residues pruned to eliminate duplicates Z: 22 22.979 1.996 0.784 0.595 0.857 0.667 CB 1.500 22 residues pruned to eliminate duplicates Z: 29 25.533 2.055 0.816 0.592 0.786 0.571 CB 1.506 29 residues pruned to eliminate duplicates Z: 31 30.736 2.072 0.848 0.716 0.867 0.800 CB 1.390 31 residues pruned to eliminate duplicates Z: 26 27.259 2.087 0.810 0.615 0.880 0.640 CB 1.471 26 residues pruned to eliminate duplicates Z: 31 27.276 2.061 0.707 0.651 0.833 0.733 CB 1.476 31 residues pruned to eliminate duplicates Z: 28 32.841 2.062 0.958 0.696 0.852 0.741 CB 1.536 28 residues pruned to eliminate duplicates Z: 26 30.041 2.100 0.827 0.733 0.880 0.720 CB 1.444 26 residues pruned to eliminate duplicates Z: 31 34.862 2.089 0.990 0.656 0.900 0.667 CB 1.472 31 residues pruned to eliminate duplicates Z: 30 20.427 1.961 0.639 0.614 0.828 0.621 CB 1.279 30 residues pruned to eliminate duplicates Z: 28 14.448 1.997 0.509 0.510 0.815 0.593 CB 1.121 28 residues pruned to eliminate duplicates Z: 33 25.452 1.996 0.909 0.662 0.812 0.562 CB 1.250 33 residues pruned to eliminate duplicates Z: 31 28.913 2.021 0.855 0.697 0.933 0.633 CB 1.260 31 residues pruned to eliminate duplicates 472 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 13 D: 6 E: 7 F: 6 G: 6 H: 7 I: 10 J: 11 K: 7 L: 8 M: 20 N: 19 O: 10 P: 6 Q: 24 R: 19 S: 15 T: 13 U: 28 V: 49 W: 6 X: 9 Y: 16 Z: 24 Z: 10 Z: 6 Z: 8 Z: 24 Z: 6 Z: 7 Z: 52 CC for partial structure against native data = 23.79 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.653, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.732, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.730, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3127 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 721 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.641 1.832 0.899 0.805 0.909 0.727 CB 0.996 B: 21 21.470 2.102 0.591 0.900 0.900 0.800 CB 1.139 C: 15 8.385 2.017 0.410 0.321 0.786 0.429 CB 1.221 D: 6 9.572 1.950 0.241 0.836 0.800 0.800 CA 1.655 E: 15 24.764 2.235 0.454 0.903 1.000 1.000 CB 1.451 16 residues pruned to eliminate duplicates F: 11 18.653 1.717 1.174 0.854 0.900 0.600 CB 1.296 10 residues pruned to eliminate duplicates G: 15 25.403 2.076 0.961 0.911 1.000 0.571 CB 1.181 H: 14 16.342 1.920 0.439 0.830 0.846 0.462 N 1.457 I: 25 14.332 1.984 0.565 0.518 0.833 0.583 CB 1.111 15 residues pruned to eliminate duplicates J: 21 26.618 1.978 0.613 0.851 0.900 0.750 N 1.534 K: 14 16.527 1.920 0.614 0.844 0.769 0.385 N 1.432 14 residues pruned to eliminate duplicates L: 14 20.192 1.952 0.349 0.843 1.000 0.615 CB 1.583 14 residues pruned to eliminate duplicates M: 25 17.864 2.043 0.490 0.638 0.792 0.708 CB 1.330 24 residues pruned to eliminate duplicates N: 8 12.256 1.913 0.552 0.672 0.857 0.714 CB 1.552 O: 9 7.063 2.046 0.181 0.508 0.750 0.625 CB 1.366 7 residues pruned to eliminate duplicates P: 13 5.152 1.592 0.491 0.387 0.750 0.500 CB 0.942 Q: 20 7.959 1.935 0.349 0.404 0.737 0.632 CB 1.050 11 residues pruned to eliminate duplicates R: 15 26.994 1.998 0.708 0.880 1.000 0.857 CB 1.532 23 residues pruned to eliminate duplicates S: 6 12.473 1.848 0.621 0.662 1.000 0.800 CB 1.603 T: 15 30.975 2.226 0.678 0.926 1.000 0.857 CB 1.553 15 residues pruned to eliminate duplicates U: 8 9.504 1.867 0.352 0.761 1.000 0.714 CB 1.128 V: 9 18.667 2.059 0.605 0.848 1.000 0.875 CB 1.481 9 residues pruned to eliminate duplicates W: 18 17.232 1.962 0.331 0.718 1.000 0.824 CB 1.314 6 residues pruned to eliminate duplicates X: 18 10.299 1.843 0.339 0.508 0.882 0.412 CB 1.137 18 residues pruned to eliminate duplicates Y: 17 29.868 2.127 0.896 0.868 1.000 0.750 CB 1.353 17 residues pruned to eliminate duplicates Z: 23 27.966 2.034 0.781 0.916 1.000 0.864 CB 1.163 23 residues pruned to eliminate duplicates Z: 8 9.440 2.025 0.789 0.847 0.714 0.429 CB 1.024 Z: 14 5.253 1.868 0.290 0.337 0.615 0.385 CB 1.173 Z: 13 16.092 1.801 0.917 0.812 0.917 0.917 CB 1.118 Z: 6 6.665 2.017 -0.043 0.662 0.800 0.600 CB 1.662 Z: 10 7.836 1.907 0.530 0.710 0.778 0.556 CB 0.951 Z: 10 7.008 1.748 0.653 0.341 0.778 0.333 CB 1.236 Z: 8 10.782 1.703 0.650 0.702 1.000 1.000 CB 1.206 Z: 9 10.263 2.077 0.567 0.368 1.000 0.625 CB 1.285 Z: 6 3.601 1.784 0.689 0.291 0.600 0.600 N 1.127 Z: 11 14.409 1.893 0.792 0.713 0.800 0.600 CB 1.385 10 residues pruned to eliminate duplicates Z: 7 9.315 2.109 0.411 0.406 0.833 0.667 CB 1.692 11 residues pruned to eliminate duplicates Z: 19 25.459 1.994 0.725 0.817 1.000 0.556 CB 1.324 16 residues pruned to eliminate duplicates Z: 25 8.965 1.786 0.236 0.329 0.833 0.458 CB 1.201 24 residues pruned to eliminate duplicates Z: 7 10.909 1.994 0.414 0.898 1.000 1.000 CB 1.130 8 residues pruned to eliminate duplicates Z: 6 6.481 1.975 0.356 0.858 1.000 0.800 CB 0.797 Z: 9 4.531 1.774 0.565 0.389 0.500 0.250 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 7.712 1.715 0.495 0.470 0.778 0.333 O 1.329 Z: 12 7.205 1.590 0.841 0.326 0.818 0.636 CB 1.097 22 residues pruned to eliminate duplicates Z: 6 10.398 2.102 0.644 0.685 1.000 0.600 CB 1.135 Z: 14 17.520 1.845 0.392 0.830 1.000 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 14 13.524 2.091 0.560 0.469 1.000 0.615 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 5.240 1.954 0.478 0.703 0.833 0.833 CB 0.739 Z: 15 5.287 1.553 -0.006 0.433 0.929 0.500 CB 1.057 Z: 11 5.960 1.908 0.447 0.714 0.700 0.300 CB 0.804 11 residues pruned to eliminate duplicates Z: 6 4.119 1.520 0.612 0.574 0.800 0.600 CB 0.875 7 residues pruned to eliminate duplicates Z: 9 11.996 1.772 0.444 0.643 1.000 0.625 CB 1.451 8 residues pruned to eliminate duplicates Z: 6 4.030 1.784 0.317 0.414 0.800 0.400 CB 1.049 Z: 18 11.656 1.765 0.861 0.296 0.824 0.529 CB 1.312 Z: 13 5.418 1.469 0.537 0.352 0.750 0.250 CB 1.084 Z: 16 13.437 2.146 0.739 0.461 0.933 0.533 CB 1.037 13 residues pruned to eliminate duplicates Z: 22 25.058 1.985 1.011 0.853 0.952 0.762 CB 1.063 22 residues pruned to eliminate duplicates 7 1.873 1.788 -0.038 0.232 0.667 0.333 CB 0.911 ? Z: 14 19.151 1.824 0.798 0.856 0.923 0.846 CB 1.295 Z: 11 13.081 1.726 0.886 0.875 0.800 0.700 CB 1.155 Z: 21 8.881 1.759 0.411 0.389 0.900 0.550 CB 1.000 Z: 21 23.469 1.896 0.467 0.881 0.950 0.800 CA 1.438 21 residues pruned to eliminate duplicates Z: 21 30.567 1.965 0.705 0.883 1.000 0.650 N 1.474 22 residues pruned to eliminate duplicates Z: 18 22.554 2.094 0.582 0.904 1.000 0.941 CB 1.176 18 residues pruned to eliminate duplicates Z: 8 6.107 1.676 0.377 0.477 0.714 0.571 O 1.432 8 residues pruned to eliminate duplicates Z: 9 7.909 2.113 0.214 0.357 1.000 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 9 12.372 1.730 0.726 0.862 0.875 0.875 N 1.229 8 residues pruned to eliminate duplicates Z: 9 6.979 1.632 0.349 0.631 0.750 0.750 CB 1.322 Z: 20 10.625 1.849 0.382 0.585 0.789 0.579 CB 1.113 20 residues pruned to eliminate duplicates Z: 9 4.714 1.190 0.421 0.824 1.000 1.000 CB 0.744 Z: 11 11.039 1.728 0.769 0.783 0.900 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 27 17.081 2.019 0.660 0.644 0.769 0.500 CB 1.136 27 residues pruned to eliminate duplicates Z: 8 4.306 1.825 0.122 0.468 0.857 0.571 CB 0.958 8 residues pruned to eliminate duplicates 6 1.726 1.316 0.706 0.331 0.800 0.600 CB 0.517 ? Z: 12 11.667 1.778 0.842 0.890 1.000 0.727 CB 0.773 Z: 14 14.511 1.899 0.782 0.807 0.692 0.385 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 3.276 1.795 0.397 0.235 0.667 0.167 N 1.088 7 residues pruned to eliminate duplicates Z: 24 27.523 1.919 0.548 0.832 0.957 0.565 N 1.517 21 residues pruned to eliminate duplicates Z: 7 2.896 1.783 0.429 0.244 0.833 0.333 CB 0.748 Z: 11 6.130 1.609 0.116 0.530 0.900 0.400 CB 1.164 11 residues pruned to eliminate duplicates Z: 11 13.750 1.867 0.602 0.879 0.900 0.800 CA 1.172 11 residues pruned to eliminate duplicates Z: 7 5.826 1.743 0.198 0.507 1.000 0.500 CB 1.131 Z: 21 13.665 1.890 0.430 0.550 0.800 0.450 CB 1.347 21 residues pruned to eliminate duplicates Z: 13 18.392 2.162 0.596 0.642 0.917 0.750 CB 1.470 17 residues pruned to eliminate duplicates Z: 21 21.989 1.927 0.633 0.851 0.850 0.650 N 1.360 21 residues pruned to eliminate duplicates Z: 6 7.247 1.753 0.175 0.759 1.000 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 7 6.984 1.845 0.003 0.635 1.000 0.667 CB 1.358 6 residues pruned to eliminate duplicates Z: 8 7.362 1.863 0.882 0.826 0.714 0.714 CB 0.838 8 residues pruned to eliminate duplicates Z: 21 21.876 1.933 0.570 0.853 0.850 0.550 N 1.400 21 residues pruned to eliminate duplicates Z: 20 28.256 1.927 0.754 0.900 0.947 0.684 N 1.446 20 residues pruned to eliminate duplicates Z: 14 6.697 1.573 0.437 0.513 0.846 0.615 CB 0.959 9 residues pruned to eliminate duplicates Z: 6 5.087 1.524 0.505 0.747 1.000 0.800 CB 0.795 6 residues pruned to eliminate duplicates Z: 9 9.366 1.902 0.594 0.504 0.750 0.625 CB 1.450 6 1.325 1.981 0.045 0.117 0.600 0.400 CB 0.773 ? Z: 13 6.647 1.669 0.076 0.607 0.917 0.583 CB 1.053 13 residues pruned to eliminate duplicates Z: 7 2.427 1.705 0.517 0.389 0.667 0.500 CB 0.646 Z: 6 4.162 1.608 0.384 0.299 0.800 0.800 N 1.307 6 1.549 1.542 0.408 0.473 0.800 0.600 N 0.410 ? Z: 10 13.408 1.914 0.608 0.767 0.889 0.556 N 1.289 10 residues pruned to eliminate duplicates Z: 12 7.513 1.928 0.494 0.518 0.727 0.545 CB 1.062 12 residues pruned to eliminate duplicates Z: 7 8.711 1.447 0.788 0.779 1.000 0.833 N 1.075 Z: 15 5.034 1.453 0.212 0.342 1.000 0.571 CB 0.907 Z: 12 9.105 1.760 0.895 0.506 0.818 0.636 CB 1.001 12 residues pruned to eliminate duplicates Z: 6 3.404 1.870 -0.043 0.487 0.800 0.800 CB 1.078 Z: 8 5.091 1.420 0.262 0.650 0.857 0.429 CB 1.089 Z: 21 28.134 2.025 0.729 0.886 0.950 0.800 CB 1.365 21 residues pruned to eliminate duplicates Z: 14 15.215 1.810 0.229 0.785 1.000 0.538 CB 1.476 14 residues pruned to eliminate duplicates Z: 12 4.976 1.629 0.325 0.452 0.727 0.545 CB 1.004 Z: 21 27.447 1.919 0.763 0.872 0.900 0.600 CA 1.469 21 residues pruned to eliminate duplicates 6 1.609 1.937 0.910 0.861 1.000 0.800 CB 0.143 ? Z: 12 15.905 1.827 0.543 0.879 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates 7 1.921 1.536 0.303 0.130 0.500 0.333 CB 1.244 ? Z: 7 4.878 1.710 0.210 0.588 0.833 0.500 N 1.061 Z: 9 2.919 1.373 0.369 0.454 0.625 0.375 CA 0.920 Z: 17 6.977 1.717 0.387 0.483 0.750 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 13.105 2.189 0.576 0.649 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 14 14.424 1.694 0.565 0.860 1.000 0.769 CB 1.110 11 residues pruned to eliminate duplicates Z: 6 3.166 1.478 0.299 0.294 1.000 0.600 CB 0.929 Z: 9 6.237 1.729 0.529 0.293 0.750 0.375 CB 1.403 Z: 18 13.538 1.909 0.469 0.522 0.882 0.353 CB 1.298 18 residues pruned to eliminate duplicates Z: 21 16.396 2.087 0.504 0.580 0.800 0.550 CB 1.352 23 residues pruned to eliminate duplicates Z: 11 6.967 1.679 0.315 0.842 0.900 0.800 CB 0.826 11 residues pruned to eliminate duplicates Z: 11 3.235 1.640 0.284 0.303 0.600 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 5.488 1.313 0.495 0.837 0.833 0.667 CB 1.025 Z: 10 4.991 1.481 0.319 0.356 0.889 0.556 CB 1.119 Z: 7 4.340 1.860 0.508 0.414 0.833 0.333 CB 0.829 5 residues pruned to eliminate duplicates Z: 6 3.185 1.812 0.326 0.719 1.000 0.400 CB 0.486 Z: 12 18.555 1.896 0.780 0.875 1.000 0.818 CB 1.205 12 residues pruned to eliminate duplicates Z: 11 14.975 1.856 0.846 0.841 1.000 0.400 CB 1.031 11 residues pruned to eliminate duplicates Z: 14 5.600 1.736 0.550 0.237 0.769 0.308 CB 1.019 14 residues pruned to eliminate duplicates Z: 19 20.645 1.921 0.498 0.684 1.000 0.833 CB 1.429 19 residues pruned to eliminate duplicates Z: 7 4.503 1.738 0.348 0.662 0.667 0.500 N 1.013 Z: 6 4.982 1.693 0.224 0.526 0.800 0.600 CB 1.309 Z: 11 2.968 1.661 0.240 0.149 0.600 0.300 N 1.171 Z: 21 28.631 1.948 0.745 0.877 0.950 0.650 N 1.440 21 residues pruned to eliminate duplicates Z: 10 11.931 1.844 1.268 0.895 0.889 0.778 CB 0.766 Z: 10 4.662 1.686 0.304 0.486 0.778 0.556 CB 0.921 7 1.671 1.833 0.527 0.395 0.833 0.333 CB 0.327 ? Z: 25 12.837 1.822 0.499 0.465 0.792 0.417 CB 1.255 25 residues pruned to eliminate duplicates Z: 7 10.282 1.991 0.497 0.776 1.000 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 23 21.057 1.885 0.479 0.832 0.864 0.636 CB 1.400 23 residues pruned to eliminate duplicates Z: 8 3.701 1.624 0.335 0.352 0.857 0.571 CB 0.883 7 residues pruned to eliminate duplicates Z: 8 8.159 2.024 0.595 0.861 0.857 0.857 CB 0.819 6 residues pruned to eliminate duplicates Z: 17 22.613 2.138 0.715 0.878 1.000 0.625 CB 1.119 17 residues pruned to eliminate duplicates Z: 11 10.476 2.088 0.375 0.501 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 7 2.249 1.224 0.392 0.360 1.000 0.500 CA 0.627 Z: 8 5.438 1.362 0.526 0.475 0.857 0.571 O 1.183 Z: 7 4.457 1.658 0.553 0.370 0.667 0.500 CB 1.218 6 residues pruned to eliminate duplicates Z: 8 3.265 1.585 0.159 0.371 0.714 0.571 CB 1.080 Z: 8 3.483 1.751 -0.081 0.539 0.714 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 4.325 1.215 0.343 0.702 1.000 0.833 CA 0.900 Z: 18 20.363 1.848 0.582 0.880 0.941 0.706 N 1.301 18 residues pruned to eliminate duplicates Z: 11 5.574 1.694 0.670 0.406 0.800 0.500 CB 0.860 6 residues pruned to eliminate duplicates Z: 8 19.018 2.021 0.856 0.785 1.000 1.000 CB 1.491 12 residues pruned to eliminate duplicates Z: 15 17.352 1.820 0.515 0.848 0.857 0.571 CB 1.456 15 residues pruned to eliminate duplicates Z: 6 2.567 1.828 -0.013 0.425 0.600 0.200 CB 1.147 Z: 9 9.257 1.804 0.634 0.317 1.000 0.750 CB 1.360 6 residues pruned to eliminate duplicates Z: 9 7.367 1.827 0.362 0.543 0.875 0.625 CB 1.147 6 1.621 1.630 1.055 0.858 0.800 0.400 CB 0.199 ? Z: 7 5.073 1.672 0.731 0.608 0.833 0.333 CB 0.775 Z: 18 8.663 1.893 0.034 0.589 0.824 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 8 4.768 1.462 0.809 0.313 0.857 0.571 O 0.978 Z: 13 14.138 1.916 0.507 0.829 0.917 0.833 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 6.218 1.759 0.265 0.638 0.800 0.600 N 1.374 6 residues pruned to eliminate duplicates Z: 12 3.734 1.601 0.229 0.382 0.818 0.455 CB 0.793 Z: 6 2.883 1.734 0.258 0.280 0.600 0.400 CB 1.263 Z: 9 3.643 1.633 0.123 0.302 0.875 0.500 CB 1.001 Z: 8 8.796 1.783 0.351 0.629 0.857 0.429 CB 1.426 8 residues pruned to eliminate duplicates Z: 18 21.207 1.835 0.920 0.842 0.824 0.588 N 1.321 17 residues pruned to eliminate duplicates Z: 19 12.189 1.987 0.364 0.530 1.000 0.667 CB 1.029 19 residues pruned to eliminate duplicates Z: 6 4.942 1.640 0.374 0.772 1.000 1.000 CB 0.771 Z: 6 3.659 1.597 0.165 0.567 1.000 0.600 N 0.825 Z: 13 8.136 1.628 0.332 0.784 0.917 0.667 CB 0.921 Z: 8 10.916 1.855 0.459 0.888 1.000 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 14 13.547 1.818 0.793 0.858 1.000 0.692 CB 0.849 6 1.889 1.656 0.074 0.190 0.600 0.200 N 1.147 ? Z: 12 15.376 1.804 0.723 0.905 1.000 1.000 CB 1.062 12 residues pruned to eliminate duplicates Z: 12 6.838 1.962 0.573 0.382 0.818 0.364 CB 0.926 12 residues pruned to eliminate duplicates Z: 19 10.132 1.857 0.297 0.524 0.889 0.667 CB 1.089 19 residues pruned to eliminate duplicates Z: 8 4.394 1.651 0.050 0.460 1.000 0.714 CB 0.997 8 residues pruned to eliminate duplicates Z: 6 3.794 1.813 0.309 0.441 0.800 0.600 CB 0.950 7 residues pruned to eliminate duplicates Z: 13 10.313 1.712 0.428 0.827 0.833 0.500 CB 1.101 13 residues pruned to eliminate duplicates Z: 13 4.545 1.434 0.266 0.438 0.833 0.417 CB 0.925 Z: 6 3.807 1.313 0.144 0.811 1.000 1.000 CB 0.865 Z: 16 6.208 1.629 0.156 0.445 0.733 0.533 CB 1.228 15 residues pruned to eliminate duplicates 6 1.750 1.304 0.036 0.384 0.600 0.400 CB 1.092 ? Z: 10 5.844 1.546 0.167 0.485 0.889 0.444 CB 1.234 Z: 18 11.198 1.735 0.497 0.442 0.941 0.765 CB 1.180 24 residues pruned to eliminate duplicates Z: 7 2.932 1.413 0.159 0.260 0.833 0.500 N 1.153 Z: 14 19.397 1.908 0.320 0.859 1.000 0.692 CB 1.571 14 residues pruned to eliminate duplicates Z: 7 11.205 1.966 0.843 0.602 0.833 0.833 N 1.375 7 residues pruned to eliminate duplicates Z: 7 6.468 1.903 0.165 0.555 0.833 0.667 CB 1.354 Z: 7 3.347 1.233 0.248 0.449 1.000 0.667 N 0.936 Z: 6 2.060 1.414 0.303 0.280 0.600 0.400 N 1.069 Z: 21 17.925 1.972 0.336 0.781 0.950 0.750 CB 1.250 21 residues pruned to eliminate duplicates Z: 6 5.049 1.379 1.171 0.413 0.800 0.400 CB 1.032 6 residues pruned to eliminate duplicates Z: 6 2.612 1.475 -0.092 0.800 1.000 0.800 CB 0.670 Z: 6 2.558 1.322 0.546 0.480 0.600 0.400 CB 0.952 Z: 8 2.137 1.765 0.155 0.302 0.571 0.286 CB 0.865 Z: 8 7.737 1.855 0.533 0.570 0.857 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 4.357 1.496 0.101 0.415 1.000 0.500 CB 1.181 Z: 11 6.649 1.339 0.703 0.590 0.800 0.400 CB 1.056 11 residues pruned to eliminate duplicates Z: 6 2.267 1.387 0.242 0.473 0.600 0.600 CB 1.008 Z: 15 4.346 1.501 0.623 0.196 0.714 0.286 CB 0.958 Z: 6 4.932 1.308 0.601 0.711 1.000 0.800 CA 0.870 Z: 10 6.782 1.833 0.321 0.828 0.889 0.778 CB 0.791 Z: 12 17.872 1.796 0.782 0.830 1.000 0.636 CB 1.266 12 residues pruned to eliminate duplicates 6 1.910 1.342 0.470 0.486 0.600 0.600 C 0.732 ? Z: 6 3.665 1.393 0.859 0.588 1.000 0.600 CB 0.582 Z: 6 3.528 1.539 -0.021 0.400 1.000 1.000 N 1.164 6 residues pruned to eliminate duplicates Z: 14 16.992 2.026 0.588 0.683 0.923 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 8 12.099 1.894 0.293 0.874 1.000 0.857 CA 1.359 8 residues pruned to eliminate duplicates Z: 8 3.797 1.508 0.328 0.429 1.000 0.714 CB 0.771 8 residues pruned to eliminate duplicates Z: 8 5.448 1.687 0.251 0.370 0.857 0.429 CB 1.308 11 residues pruned to eliminate duplicates Z: 7 2.846 1.496 0.401 0.748 0.667 0.500 CB 0.666 7 residues pruned to eliminate duplicates 6 1.751 1.107 0.901 0.420 0.800 0.600 O 0.506 ? Z: 9 9.002 1.820 0.631 0.890 1.000 0.750 CB 0.772 7 residues pruned to eliminate duplicates Z: 20 37.058 2.145 1.071 0.922 1.000 0.895 CB 1.346 54 residues pruned to eliminate duplicates Z: 6 3.536 1.695 0.456 0.532 0.600 0.400 CB 1.035 Z: 8 4.767 1.530 0.232 0.451 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates 8 1.944 1.499 0.300 0.140 0.571 0.286 N 1.031 ? Z: 17 5.274 1.391 0.430 0.430 0.812 0.438 CB 0.877 Z: 16 8.060 1.879 0.218 0.482 1.000 0.533 CB 0.926 16 residues pruned to eliminate duplicates Z: 10 5.591 1.633 0.371 0.522 0.667 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 18 18.908 1.918 0.495 0.823 1.000 0.765 CB 1.208 18 residues pruned to eliminate duplicates Z: 11 9.360 1.856 0.728 0.459 0.800 0.600 CB 1.203 12 residues pruned to eliminate duplicates Z: 9 5.667 1.549 0.325 0.483 0.750 0.375 CB 1.324 15 residues pruned to eliminate duplicates 6 1.797 1.408 0.559 0.298 0.600 0.600 N 0.764 ? Z: 9 3.338 1.829 0.189 0.406 0.750 0.750 CB 0.799 9 residues pruned to eliminate duplicates Z: 14 18.894 1.818 0.862 0.858 0.923 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 9 3.495 1.466 0.215 0.230 0.875 0.250 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 2.718 1.400 0.378 0.219 0.875 0.375 CB 0.792 9 residues pruned to eliminate duplicates Z: 7 4.462 1.752 0.253 0.407 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates 6 0.910 0.891 1.118 0.312 0.600 0.400 O 0.443 ? Z: 6 3.471 1.535 -0.191 0.601 1.000 0.600 CB 1.136 11 1.906 1.269 0.354 0.242 0.700 0.500 N 0.675 ? Z: 8 8.838 1.805 0.342 0.558 1.000 0.571 CB 1.303 9 residues pruned to eliminate duplicates Z: 6 2.896 1.311 -0.090 0.721 1.000 0.800 C 0.889 Z: 17 9.152 1.780 0.330 0.351 0.875 0.625 CB 1.298 14 residues pruned to eliminate duplicates Z: 11 3.440 1.687 0.031 0.309 0.800 0.500 CB 0.967 11 residues pruned to eliminate duplicates Z: 10 9.052 1.512 0.282 0.779 1.000 0.667 CA 1.218 16 residues pruned to eliminate duplicates Z: 10 6.605 1.543 0.201 0.850 1.000 0.778 CB 0.880 10 residues pruned to eliminate duplicates Z: 7 5.228 1.875 0.322 0.358 0.833 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 12 9.000 1.650 0.433 0.631 0.909 0.636 CB 1.116 13 residues pruned to eliminate duplicates Z: 6 2.833 1.329 0.390 0.343 0.800 0.400 CA 1.017 Z: 6 2.291 1.279 0.077 0.398 0.800 0.400 CB 1.036 Z: 8 2.098 1.304 0.557 0.234 0.857 0.429 CB 0.621 Z: 7 5.368 1.800 0.199 0.537 0.667 0.667 CB 1.470 7 residues pruned to eliminate duplicates Z: 9 2.790 1.422 0.302 0.426 0.625 0.250 O 0.921 Z: 12 18.179 1.929 0.839 0.822 0.909 0.636 N 1.286 12 residues pruned to eliminate duplicates Z: 7 3.839 1.168 0.709 0.667 0.833 0.667 CB 0.807 Z: 11 3.400 1.602 0.250 0.261 0.800 0.300 N 0.882 7 residues pruned to eliminate duplicates Z: 6 2.558 1.287 0.254 0.386 0.800 0.600 O 1.000 Z: 9 6.049 1.707 0.281 0.449 1.000 0.500 CB 1.030 9 residues pruned to eliminate duplicates Z: 12 6.858 1.597 0.245 0.919 1.000 0.909 CB 0.733 13 residues pruned to eliminate duplicates Z: 6 3.711 1.377 0.373 0.467 1.000 0.600 CB 0.908 Z: 9 6.228 1.716 0.719 0.721 0.875 0.375 CB 0.699 9 residues pruned to eliminate duplicates Z: 6 4.150 1.711 0.345 0.470 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 6 3.155 1.423 0.287 0.270 0.800 0.400 N 1.251 Z: 7 2.602 1.392 0.780 0.318 0.667 0.333 N 0.786 6 1.516 1.446 0.331 0.100 0.800 0.400 CB 0.734 ? Z: 7 2.346 1.277 0.201 0.249 0.833 0.333 N 1.000 6 1.674 1.378 0.168 0.363 0.600 0.200 CB 0.898 ? Z: 9 4.515 1.675 0.199 0.429 0.875 0.375 CB 0.978 9 residues pruned to eliminate duplicates Z: 12 6.204 1.602 0.188 0.625 0.818 0.455 CB 1.068 6 residues pruned to eliminate duplicates Z: 6 2.290 1.374 0.018 0.424 0.800 0.400 N 0.991 6 1.906 1.250 0.277 0.455 1.000 0.800 CB 0.559 ? 6 1.206 1.146 0.093 0.273 0.800 0.400 N 0.697 ? Z: 8 11.658 1.871 0.494 0.879 1.000 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 3.209 1.556 -0.139 0.552 0.800 0.600 N 1.273 Z: 13 13.183 1.767 0.291 0.933 1.000 1.000 CB 1.164 13 residues pruned to eliminate duplicates Z: 9 8.105 1.812 0.349 0.616 1.000 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 6 4.085 1.563 0.345 0.444 0.800 0.600 C 1.151 6 residues pruned to eliminate duplicates Z: 6 3.431 1.211 0.674 0.423 1.000 0.400 N 0.821 Z: 7 4.202 1.371 0.408 0.528 0.833 0.500 O 1.037 Z: 12 9.393 1.593 0.644 0.805 0.909 0.727 CB 0.912 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.930 1.758 0.388 0.397 0.833 0.333 O 1.551 7 residues pruned to eliminate duplicates Z: 10 8.252 1.679 0.656 0.324 0.889 0.444 O 1.351 10 residues pruned to eliminate duplicates Z: 6 5.662 1.671 1.121 0.268 0.800 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 8 4.098 1.475 0.510 0.387 1.000 0.429 CB 0.784 8 residues pruned to eliminate duplicates Z: 7 5.725 1.713 0.317 0.314 1.000 0.333 CB 1.272 11 residues pruned to eliminate duplicates Z: 6 4.337 1.377 0.516 0.405 1.000 0.600 CB 1.027 Z: 7 5.602 1.342 0.438 0.703 1.000 0.333 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 4.577 1.451 0.407 0.534 1.000 0.143 CB 0.819 8 residues pruned to eliminate duplicates Z: 12 3.068 1.458 0.268 0.387 0.636 0.364 CB 0.887 6 residues pruned to eliminate duplicates Z: 10 6.791 1.366 0.382 0.551 1.000 0.667 N 1.141 8 residues pruned to eliminate duplicates Z: 7 5.021 1.686 0.009 0.753 1.000 0.500 CB 0.962 Z: 10 9.807 1.669 0.242 0.889 1.000 1.000 CB 1.136 7 residues pruned to eliminate duplicates Z: 9 7.292 1.630 0.407 0.858 1.000 0.625 CB 0.828 9 residues pruned to eliminate duplicates Z: 6 4.642 1.718 0.028 0.783 1.000 1.000 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 8.702 1.690 0.503 0.688 1.000 0.857 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 8.098 1.648 0.273 0.717 1.000 1.000 CB 1.121 8 residues pruned to eliminate duplicates Z: 10 8.821 1.635 0.265 0.886 1.000 0.889 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 7.997 1.589 0.449 0.778 1.000 0.857 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 12.300 1.732 0.652 0.496 1.000 0.375 O 1.526 8 residues pruned to eliminate duplicates Z: 8 13.043 1.928 0.897 0.444 0.857 0.571 N 1.665 8 residues pruned to eliminate duplicates Z: 10 11.692 2.040 0.762 0.485 0.889 0.333 CB 1.238 10 residues pruned to eliminate duplicates Z: 23 14.767 1.889 0.582 0.550 0.818 0.455 CB 1.226 23 residues pruned to eliminate duplicates Z: 18 13.878 1.968 0.422 0.576 0.824 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 20 13.577 1.900 0.542 0.470 0.895 0.474 CB 1.226 20 residues pruned to eliminate duplicates Z: 8 5.535 1.585 0.496 0.299 1.000 0.571 N 1.104 8 residues pruned to eliminate duplicates Z: 6 8.604 1.834 0.633 0.513 1.000 1.000 CB 1.268 6 residues pruned to eliminate duplicates Z: 6 3.116 1.486 0.753 0.353 0.600 0.200 O 1.045 Z: 12 11.694 1.972 0.623 0.411 0.909 0.364 CB 1.330 18 residues pruned to eliminate duplicates Z: 12 11.025 1.989 0.819 0.421 0.909 0.364 CB 1.097 12 residues pruned to eliminate duplicates Z: 20 12.320 1.890 0.639 0.369 0.842 0.316 CB 1.247 20 residues pruned to eliminate duplicates Z: 24 13.553 1.877 0.579 0.411 0.870 0.391 CB 1.204 24 residues pruned to eliminate duplicates Z: 20 11.038 1.892 0.595 0.404 0.737 0.316 CB 1.259 20 residues pruned to eliminate duplicates Z: 17 7.429 1.790 0.536 0.315 0.688 0.375 CB 1.205 16 residues pruned to eliminate duplicates Z: 14 20.037 1.879 0.611 0.815 0.923 0.692 CB 1.511 14 residues pruned to eliminate duplicates Z: 18 17.028 1.839 0.509 0.720 0.882 0.529 CB 1.384 18 residues pruned to eliminate duplicates Z: 16 19.758 1.862 0.632 0.746 0.933 0.600 CB 1.443 16 residues pruned to eliminate duplicates Z: 21 20.779 1.825 0.824 0.563 0.900 0.450 N 1.458 21 residues pruned to eliminate duplicates Z: 16 19.104 1.922 0.645 0.757 0.933 0.533 CB 1.330 16 residues pruned to eliminate duplicates Z: 19 17.015 1.859 0.684 0.640 0.889 0.556 CB 1.264 19 residues pruned to eliminate duplicates Z: 16 15.039 1.903 0.706 0.652 0.733 0.467 CB 1.416 16 residues pruned to eliminate duplicates Z: 16 15.744 1.888 0.542 0.746 0.867 0.733 CB 1.293 16 residues pruned to eliminate duplicates Z: 15 14.427 1.938 0.420 0.771 0.786 0.500 CB 1.403 15 residues pruned to eliminate duplicates Z: 16 19.242 1.904 0.669 0.715 0.933 0.600 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 17.581 1.823 0.634 0.740 0.857 0.571 N 1.484 15 residues pruned to eliminate duplicates Z: 7 7.787 1.675 0.717 0.538 1.000 0.500 CB 1.065 Z: 6 7.749 1.672 0.544 0.621 1.000 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 11 9.608 1.508 0.526 0.791 0.900 0.700 CB 1.136 13 residues pruned to eliminate duplicates Z: 10 6.810 1.612 0.160 0.845 0.889 0.778 CB 1.016 8 residues pruned to eliminate duplicates Z: 10 5.522 1.573 0.185 0.699 0.889 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 7 4.632 1.730 0.275 0.607 0.833 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 5.090 1.639 0.272 0.624 0.833 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 8 3.160 1.712 0.277 0.474 0.714 0.429 CB 0.785 8 residues pruned to eliminate duplicates Z: 10 6.654 1.584 0.690 0.636 0.778 0.556 CB 0.938 9 residues pruned to eliminate duplicates Z: 9 7.088 1.615 0.258 0.861 0.875 0.750 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 3.711 1.617 0.341 0.660 0.625 0.375 CB 0.834 9 residues pruned to eliminate duplicates Z: 15 9.050 1.682 0.551 0.435 0.857 0.286 CB 1.157 13 residues pruned to eliminate duplicates Z: 12 6.947 1.631 0.639 0.700 0.727 0.545 CB 0.898 11 residues pruned to eliminate duplicates Z: 12 6.728 1.410 0.795 0.582 0.818 0.545 CB 0.905 8 residues pruned to eliminate duplicates Z: 7 4.241 1.490 0.513 0.581 0.667 0.333 O 1.065 7 residues pruned to eliminate duplicates Z: 9 4.309 1.533 0.578 0.612 0.750 0.500 CB 0.755 9 residues pruned to eliminate duplicates Z: 9 18.509 1.865 0.710 0.752 1.000 0.625 N 1.639 8 residues pruned to eliminate duplicates Z: 8 14.606 1.855 0.617 0.872 1.000 0.857 CA 1.341 8 residues pruned to eliminate duplicates Z: 11 9.500 1.757 0.434 0.487 0.900 0.600 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 8.177 1.863 0.580 0.416 0.889 0.333 CB 1.138 10 residues pruned to eliminate duplicates Z: 9 15.053 1.907 0.721 0.601 1.000 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 11 9.607 1.731 0.541 0.510 0.800 0.700 CB 1.410 11 residues pruned to eliminate duplicates Z: 11 10.563 1.730 0.617 0.623 0.900 0.200 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 12.225 1.757 0.656 0.653 1.000 0.500 CB 1.152 11 residues pruned to eliminate duplicates Z: 9 3.353 1.461 0.174 0.371 0.750 0.375 N 1.058 9 residues pruned to eliminate duplicates Z: 6 5.560 1.664 0.163 0.474 1.000 0.600 O 1.319 6 residues pruned to eliminate duplicates Z: 6 3.551 1.603 -0.072 0.438 1.000 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 6 5.585 1.763 -0.023 0.489 1.000 0.400 O 1.467 6 residues pruned to eliminate duplicates Z: 26 15.305 1.840 0.727 0.528 0.840 0.560 CB 1.116 32 residues pruned to eliminate duplicates Z: 12 15.856 1.851 0.645 0.785 0.909 0.636 CB 1.344 12 residues pruned to eliminate duplicates Z: 9 7.967 1.813 1.026 0.521 0.750 0.500 CA 1.002 9 residues pruned to eliminate duplicates Z: 18 19.591 1.951 0.631 0.683 0.824 0.647 N 1.533 18 residues pruned to eliminate duplicates Z: 13 18.249 1.885 0.739 0.724 0.917 0.583 N 1.433 13 residues pruned to eliminate duplicates Z: 9 15.891 1.987 0.807 0.737 0.875 0.750 N 1.445 9 residues pruned to eliminate duplicates Z: 17 11.404 1.801 0.787 0.357 0.812 0.562 CB 1.272 17 residues pruned to eliminate duplicates Z: 17 25.311 2.014 0.593 0.848 1.000 0.625 N 1.463 17 residues pruned to eliminate duplicates Z: 18 25.466 1.937 0.732 0.862 1.000 0.765 N 1.351 18 residues pruned to eliminate duplicates Z: 21 28.513 1.974 0.641 0.799 1.000 0.650 N 1.516 21 residues pruned to eliminate duplicates Z: 16 25.242 1.976 0.879 0.827 0.933 0.533 N 1.417 16 residues pruned to eliminate duplicates Z: 21 26.509 1.956 0.753 0.815 0.950 0.800 N 1.384 21 residues pruned to eliminate duplicates Z: 20 19.623 1.765 0.791 0.672 0.895 0.579 N 1.358 20 residues pruned to eliminate duplicates Z: 21 27.877 2.025 0.646 0.822 0.950 0.700 N 1.489 21 residues pruned to eliminate duplicates Z: 17 21.496 1.925 0.984 0.726 0.875 0.688 N 1.311 18 residues pruned to eliminate duplicates Z: 22 29.129 1.920 0.665 0.888 0.952 0.667 CA 1.504 22 residues pruned to eliminate duplicates Z: 20 28.330 1.966 0.750 0.868 0.947 0.737 N 1.458 20 residues pruned to eliminate duplicates Z: 21 21.479 1.997 0.503 0.774 0.900 0.650 N 1.396 21 residues pruned to eliminate duplicates Z: 18 18.590 2.024 0.454 0.640 0.941 0.706 N 1.427 18 residues pruned to eliminate duplicates Z: 18 17.302 2.031 0.315 0.663 0.882 0.588 N 1.531 18 residues pruned to eliminate duplicates Z: 23 15.803 1.820 0.567 0.603 0.727 0.500 CB 1.472 23 residues pruned to eliminate duplicates Z: 19 20.226 1.942 0.780 0.671 0.833 0.667 N 1.413 19 residues pruned to eliminate duplicates Z: 19 14.308 1.964 0.370 0.676 0.833 0.611 CB 1.278 29 residues pruned to eliminate duplicates Z: 11 10.961 1.897 0.278 0.862 1.000 0.700 CB 1.050 11 residues pruned to eliminate duplicates Z: 17 13.964 1.993 0.262 0.706 0.875 0.500 CB 1.315 17 residues pruned to eliminate duplicates Z: 21 12.969 1.921 0.428 0.567 0.900 0.450 CB 1.101 21 residues pruned to eliminate duplicates Z: 17 13.692 1.988 0.557 0.622 0.875 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 36 14.510 1.820 0.381 0.549 0.800 0.429 CB 1.163 36 residues pruned to eliminate duplicates Z: 20 13.747 1.920 0.388 0.623 0.789 0.579 CB 1.335 20 residues pruned to eliminate duplicates Z: 17 16.695 2.012 0.554 0.651 0.875 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 17 13.252 2.033 0.484 0.617 0.812 0.438 CB 1.210 17 residues pruned to eliminate duplicates Z: 15 10.276 2.049 0.459 0.560 0.786 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 18 13.322 1.995 0.282 0.634 0.941 0.588 CB 1.184 18 residues pruned to eliminate duplicates Z: 19 12.717 1.983 0.286 0.680 0.889 0.500 CB 1.121 19 residues pruned to eliminate duplicates Z: 19 15.287 1.981 0.309 0.674 0.944 0.667 CB 1.253 19 residues pruned to eliminate duplicates Z: 9 7.388 1.979 0.522 0.501 0.625 0.125 N 1.387 Z: 6 5.949 1.952 0.062 0.768 0.600 0.400 N 1.688 7 residues pruned to eliminate duplicates Z: 10 9.158 1.825 0.277 0.816 0.889 0.556 CB 1.119 9 residues pruned to eliminate duplicates Z: 12 9.629 1.752 0.404 0.834 0.909 0.636 CB 0.973 12 residues pruned to eliminate duplicates Z: 10 12.098 1.859 0.837 0.759 0.889 0.444 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 13.278 1.770 0.670 0.726 1.000 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 12 12.131 1.692 0.776 0.606 1.000 0.364 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 11.076 1.833 0.573 0.751 1.000 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 14 9.964 1.733 0.528 0.762 0.846 0.385 CB 0.977 14 residues pruned to eliminate duplicates Z: 13 6.054 1.633 0.576 0.677 0.833 0.500 CB 0.692 13 residues pruned to eliminate duplicates Z: 8 8.450 1.706 0.725 0.798 0.857 0.571 N 0.975 8 residues pruned to eliminate duplicates Z: 17 10.131 1.659 0.650 0.675 0.812 0.500 CB 0.969 17 residues pruned to eliminate duplicates Z: 6 3.435 1.455 0.609 0.443 0.800 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 9 4.198 1.463 0.510 0.493 0.750 0.375 N 0.902 9 residues pruned to eliminate duplicates Z: 7 6.048 1.519 0.913 0.633 0.833 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 7 6.453 1.709 0.024 0.884 1.000 1.000 CB 1.088 7 residues pruned to eliminate duplicates Z: 13 9.227 1.619 0.457 0.809 1.000 0.750 CB 0.862 13 residues pruned to eliminate duplicates Z: 8 3.753 1.699 0.265 0.373 0.571 0.286 N 1.324 8 residues pruned to eliminate duplicates Z: 10 6.949 1.698 0.235 0.706 0.889 0.778 CB 1.030 10 residues pruned to eliminate duplicates Z: 15 11.228 1.607 0.560 0.730 1.000 0.643 CB 0.973 14 residues pruned to eliminate duplicates Z: 13 8.964 1.556 0.305 0.813 1.000 0.750 CB 0.970 13 residues pruned to eliminate duplicates Z: 12 12.262 1.610 0.482 0.865 1.000 0.727 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 8.080 1.563 0.502 0.781 0.818 0.636 CB 0.990 12 residues pruned to eliminate duplicates Z: 22 7.452 1.582 0.280 0.487 0.810 0.381 CB 1.005 22 residues pruned to eliminate duplicates Z: 12 9.475 1.654 0.412 0.789 1.000 0.818 CB 0.949 12 residues pruned to eliminate duplicates Z: 13 6.721 1.848 0.379 0.479 0.667 0.417 CB 1.166 13 residues pruned to eliminate duplicates Z: 18 20.527 2.053 0.442 0.808 1.000 0.706 CB 1.286 19 residues pruned to eliminate duplicates Z: 18 24.358 2.064 0.569 0.835 1.000 0.765 CB 1.366 19 residues pruned to eliminate duplicates Z: 17 21.629 2.085 0.482 0.811 1.000 0.938 CB 1.334 17 residues pruned to eliminate duplicates Z: 17 22.485 2.125 0.525 0.809 0.938 0.812 CB 1.414 17 residues pruned to eliminate duplicates Z: 12 19.312 2.069 0.603 0.756 0.909 0.727 CB 1.538 12 residues pruned to eliminate duplicates Z: 17 25.634 2.141 0.523 0.796 1.000 0.688 CB 1.517 17 residues pruned to eliminate duplicates Z: 17 21.082 2.149 0.604 0.798 0.875 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 24 26.591 2.039 0.789 0.695 0.870 0.652 CB 1.462 24 residues pruned to eliminate duplicates Z: 18 19.449 2.036 0.758 0.730 0.941 0.588 CB 1.138 18 residues pruned to eliminate duplicates Z: 18 22.201 2.123 0.776 0.729 0.824 0.588 CB 1.412 18 residues pruned to eliminate duplicates Z: 18 20.342 2.100 0.641 0.701 0.824 0.706 CB 1.448 18 residues pruned to eliminate duplicates Z: 24 25.616 2.076 0.871 0.685 0.913 0.696 CB 1.272 24 residues pruned to eliminate duplicates Z: 30 14.778 1.896 0.586 0.365 0.862 0.379 CB 1.224 30 residues pruned to eliminate duplicates Z: 25 21.152 2.082 0.685 0.597 0.833 0.667 CB 1.346 25 residues pruned to eliminate duplicates Z: 35 22.223 2.010 0.633 0.494 0.912 0.618 CB 1.282 35 residues pruned to eliminate duplicates Z: 20 21.050 2.109 0.495 0.626 1.000 0.632 CB 1.361 20 residues pruned to eliminate duplicates Z: 22 21.409 2.026 0.717 0.559 0.857 0.524 CB 1.480 22 residues pruned to eliminate duplicates Z: 25 23.048 2.079 0.612 0.630 0.917 0.667 CB 1.355 25 residues pruned to eliminate duplicates Z: 33 25.153 2.039 0.719 0.535 0.906 0.594 CB 1.352 33 residues pruned to eliminate duplicates Z: 36 25.750 2.080 0.600 0.528 0.914 0.514 CB 1.392 38 residues pruned to eliminate duplicates Z: 7 5.795 1.748 0.295 0.425 0.833 0.500 N 1.355 7 residues pruned to eliminate duplicates Z: 16 4.676 1.743 0.246 0.179 0.667 0.467 CB 1.228 16 residues pruned to eliminate duplicates Z: 19 15.414 1.998 0.840 0.490 0.833 0.556 CB 1.198 28 residues pruned to eliminate duplicates Z: 13 13.914 1.964 0.721 0.703 0.917 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 59 22.257 1.905 0.670 0.426 0.845 0.655 CB 1.173 80 residues pruned to eliminate duplicates Z: 10 16.160 1.861 0.878 0.849 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 9 9.709 1.864 0.588 0.574 1.000 0.625 CB 1.081 9 residues pruned to eliminate duplicates Z: 25 15.444 1.949 0.853 0.527 0.917 0.708 CB 0.927 25 residues pruned to eliminate duplicates Z: 8 10.743 1.929 0.546 0.874 0.857 0.857 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 11.349 1.992 1.213 0.841 0.800 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 17 11.423 2.020 0.848 0.510 0.750 0.500 CB 1.010 17 residues pruned to eliminate duplicates Z: 20 15.461 2.015 0.685 0.412 0.842 0.474 CB 1.360 20 residues pruned to eliminate duplicates Z: 17 12.269 2.078 0.492 0.470 0.812 0.375 CB 1.255 17 residues pruned to eliminate duplicates Z: 13 7.913 1.987 0.806 0.442 0.750 0.583 CB 0.902 13 residues pruned to eliminate duplicates Z: 8 5.114 1.875 0.665 0.363 1.000 0.571 CB 0.717 8 residues pruned to eliminate duplicates Z: 22 10.285 2.037 0.409 0.283 0.952 0.476 CB 1.049 28 residues pruned to eliminate duplicates Z: 6 7.381 1.885 0.781 0.396 0.800 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 14 11.820 2.164 0.664 0.491 0.923 0.692 CB 0.995 14 residues pruned to eliminate duplicates Z: 19 12.030 2.108 0.515 0.396 0.889 0.611 CB 1.115 19 residues pruned to eliminate duplicates Z: 18 10.427 2.100 0.536 0.361 0.882 0.588 CB 1.031 18 residues pruned to eliminate duplicates Z: 19 6.798 1.919 0.643 0.275 0.778 0.556 CB 0.843 19 residues pruned to eliminate duplicates Z: 27 14.249 2.036 0.541 0.366 0.846 0.500 CB 1.214 27 residues pruned to eliminate duplicates Z: 18 9.120 2.019 0.303 0.265 0.882 0.588 CB 1.246 18 residues pruned to eliminate duplicates Z: 27 12.911 2.026 0.624 0.336 0.808 0.538 CB 1.139 27 residues pruned to eliminate duplicates Z: 27 13.841 2.017 0.583 0.351 0.885 0.615 CB 1.129 27 residues pruned to eliminate duplicates Z: 41 16.883 2.043 0.594 0.331 0.800 0.475 CB 1.232 41 residues pruned to eliminate duplicates Z: 27 10.694 2.034 0.438 0.322 0.808 0.423 CB 1.081 27 residues pruned to eliminate duplicates Z: 15 6.808 1.981 0.282 0.300 0.714 0.429 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 5.629 1.904 0.287 0.235 0.692 0.385 CB 1.252 14 residues pruned to eliminate duplicates Z: 23 10.491 2.005 0.471 0.273 0.818 0.455 CB 1.200 23 residues pruned to eliminate duplicates Z: 33 13.756 1.970 0.522 0.366 0.875 0.469 CB 1.071 31 residues pruned to eliminate duplicates Z: 6 3.775 1.973 0.103 0.334 1.000 0.400 CB 0.931 6 residues pruned to eliminate duplicates Z: 19 6.239 1.808 0.249 0.295 0.667 0.278 CB 1.227 19 residues pruned to eliminate duplicates Z: 14 5.994 1.750 0.348 0.247 0.692 0.385 CB 1.362 19 residues pruned to eliminate duplicates Z: 6 4.601 1.650 0.113 0.661 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 17 7.651 1.781 0.333 0.312 0.750 0.438 CB 1.324 15 residues pruned to eliminate duplicates Z: 6 5.471 1.825 0.491 0.360 0.800 0.400 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 5.887 1.423 0.206 0.799 1.000 0.500 CB 1.077 Z: 9 4.620 1.341 0.462 0.653 0.750 0.500 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 3.339 1.471 0.435 0.648 0.600 0.200 O 1.027 6 residues pruned to eliminate duplicates Z: 6 2.353 1.478 0.334 0.519 0.600 0.400 N 0.872 6 residues pruned to eliminate duplicates Z: 8 8.926 2.090 0.181 0.539 0.857 0.571 N 1.534 9 residues pruned to eliminate duplicates Z: 9 13.166 1.994 0.512 0.607 0.875 0.625 N 1.593 7 residues pruned to eliminate duplicates Z: 6 11.155 2.058 0.651 0.630 1.000 0.400 N 1.299 6 residues pruned to eliminate duplicates Z: 9 4.734 2.000 -0.256 0.530 0.875 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 13 6.978 1.850 0.328 0.410 0.750 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 8 12.928 2.187 0.519 0.614 0.857 0.714 CB 1.541 9 residues pruned to eliminate duplicates Z: 6 4.558 1.673 1.266 0.370 1.000 0.600 CA 0.618 6 residues pruned to eliminate duplicates Z: 7 8.964 2.142 0.654 0.425 0.833 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 16 24.484 2.079 0.927 0.722 0.933 0.800 CB 1.383 13 residues pruned to eliminate duplicates Z: 12 22.586 2.070 0.669 0.838 1.000 1.000 CB 1.473 12 residues pruned to eliminate duplicates Z: 14 21.340 2.171 0.640 0.669 1.000 0.846 CB 1.423 14 residues pruned to eliminate duplicates Z: 16 24.556 2.113 0.777 0.689 1.000 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 11 14.874 1.958 0.615 0.792 1.000 0.900 CB 1.151 11 residues pruned to eliminate duplicates Z: 14 16.705 2.148 0.552 0.655 0.923 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 15 18.793 2.068 0.706 0.574 0.929 0.643 CB 1.427 15 residues pruned to eliminate duplicates Z: 12 14.989 1.920 0.971 0.744 0.818 0.545 CB 1.173 12 residues pruned to eliminate duplicates Z: 10 18.605 1.834 1.091 0.880 1.000 0.778 CB 1.172 9 residues pruned to eliminate duplicates Z: 11 18.099 1.911 0.832 0.830 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 16 25.597 1.961 0.941 0.750 1.000 0.800 CB 1.389 16 residues pruned to eliminate duplicates Z: 11 3.408 1.480 0.199 0.352 0.700 0.500 N 1.019 Z: 9 6.317 1.605 0.345 0.757 0.875 0.625 N 0.941 11 residues pruned to eliminate duplicates Z: 8 5.557 1.477 0.276 0.875 1.000 0.857 N 0.810 7 residues pruned to eliminate duplicates Z: 9 4.803 1.566 0.365 0.801 0.750 0.625 CB 0.814 9 residues pruned to eliminate duplicates Z: 17 7.877 1.686 0.524 0.467 0.688 0.312 CB 1.153 25 residues pruned to eliminate duplicates Z: 10 5.341 1.613 0.130 0.573 1.000 0.444 N 0.911 10 residues pruned to eliminate duplicates Z: 13 5.732 1.693 0.016 0.479 0.833 0.333 CB 1.179 13 residues pruned to eliminate duplicates Z: 14 8.437 1.722 0.437 0.362 0.923 0.385 CB 1.188 14 residues pruned to eliminate duplicates Z: 17 11.233 1.768 0.467 0.445 0.875 0.375 N 1.310 17 residues pruned to eliminate duplicates Z: 16 10.252 1.824 0.330 0.532 0.867 0.733 CB 1.221 16 residues pruned to eliminate duplicates Z: 16 13.898 1.835 0.495 0.504 0.933 0.600 CB 1.396 16 residues pruned to eliminate duplicates Z: 20 13.719 1.867 0.375 0.580 0.895 0.632 CB 1.269 20 residues pruned to eliminate duplicates Z: 15 15.262 1.799 0.535 0.551 0.929 0.786 N 1.513 15 residues pruned to eliminate duplicates Z: 38 16.891 1.852 0.456 0.461 0.865 0.541 CB 1.240 46 residues pruned to eliminate duplicates Z: 17 19.990 1.889 0.640 0.653 0.938 0.812 CB 1.493 19 residues pruned to eliminate duplicates Z: 13 23.290 1.958 0.816 0.815 1.000 0.750 CB 1.438 12 residues pruned to eliminate duplicates Z: 14 20.798 1.895 0.781 0.777 1.000 0.846 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 20.224 1.904 0.878 0.887 1.000 1.000 CB 1.229 12 residues pruned to eliminate duplicates Z: 14 7.043 1.846 0.596 0.636 0.692 0.385 CB 0.843 14 residues pruned to eliminate duplicates Z: 20 19.048 1.860 0.606 0.604 0.947 0.684 CB 1.399 20 residues pruned to eliminate duplicates Z: 7 5.286 1.537 0.529 0.395 1.000 0.333 CA 1.026 7 residues pruned to eliminate duplicates Z: 10 7.891 1.658 0.268 0.632 0.889 0.667 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 8.676 1.577 0.329 0.757 0.875 0.500 CA 1.331 9 residues pruned to eliminate duplicates Z: 11 9.038 1.476 0.270 0.855 1.000 0.600 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 6.245 1.700 0.316 0.439 0.857 0.143 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 6.871 1.707 0.169 0.515 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 5.183 1.849 -0.038 0.600 0.857 0.714 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 4.030 1.638 0.212 0.407 0.857 0.571 CB 0.987 8 residues pruned to eliminate duplicates Z: 12 7.933 1.791 0.624 0.420 0.818 0.727 CB 1.093 10 residues pruned to eliminate duplicates Z: 6 6.114 1.507 0.389 0.704 1.000 1.000 N 1.085 6 residues pruned to eliminate duplicates Z: 11 7.022 1.802 0.204 0.335 1.000 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 5.961 1.966 0.160 0.442 1.000 0.800 CB 1.241 5 residues pruned to eliminate duplicates Z: 7 5.445 1.647 0.704 0.489 0.833 0.333 CB 0.961 Z: 11 10.253 1.547 0.510 0.770 1.000 0.900 CB 1.093 6 residues pruned to eliminate duplicates Z: 8 5.295 1.488 0.358 0.592 1.000 0.714 CB 0.908 8 residues pruned to eliminate duplicates Z: 12 7.393 1.734 0.354 0.473 0.909 0.545 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 7.562 1.460 0.381 0.778 0.889 0.444 CB 1.101 9 residues pruned to eliminate duplicates Z: 12 6.273 1.295 0.176 0.789 1.000 0.727 CB 0.964 12 residues pruned to eliminate duplicates Z: 17 6.494 1.534 0.578 0.420 0.750 0.250 CB 0.972 15 residues pruned to eliminate duplicates Z: 11 9.246 1.412 0.590 0.801 0.900 0.700 N 1.112 13 residues pruned to eliminate duplicates Z: 11 6.301 1.425 0.602 0.672 0.700 0.500 N 1.064 11 residues pruned to eliminate duplicates Z: 12 11.988 1.413 0.599 0.806 1.000 0.455 N 1.225 11 residues pruned to eliminate duplicates Z: 9 6.720 1.486 0.538 0.747 0.875 0.500 N 0.952 8 residues pruned to eliminate duplicates Z: 7 8.539 1.495 0.872 0.693 1.000 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 5.144 1.759 0.165 0.293 1.000 0.600 CA 1.417 6 residues pruned to eliminate duplicates Z: 11 9.041 1.828 0.396 0.554 1.000 0.800 CB 1.063 10 residues pruned to eliminate duplicates Z: 9 7.695 1.768 0.827 0.839 0.875 0.500 CB 0.719 Z: 6 6.533 1.652 0.834 0.791 0.800 0.400 CB 0.933 12 residues pruned to eliminate duplicates Z: 7 5.173 1.569 0.666 0.836 1.000 0.500 CB 0.605 7 residues pruned to eliminate duplicates Z: 19 10.858 1.779 0.436 0.514 0.944 0.500 CB 1.046 19 residues pruned to eliminate duplicates Z: 17 14.703 1.943 0.553 0.606 0.938 0.625 CB 1.176 17 residues pruned to eliminate duplicates Z: 16 11.333 1.924 0.492 0.613 0.867 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 17 12.237 1.921 0.479 0.577 0.938 0.625 CB 1.066 17 residues pruned to eliminate duplicates Z: 18 14.210 1.997 0.611 0.603 0.882 0.706 CB 1.101 26 residues pruned to eliminate duplicates Z: 7 5.964 1.386 1.064 0.536 1.000 0.833 CB 0.821 7 residues pruned to eliminate duplicates Z: 26 13.723 1.911 0.472 0.465 0.920 0.560 CB 1.098 26 residues pruned to eliminate duplicates Z: 20 10.264 1.832 0.403 0.398 0.895 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 18 11.357 1.944 0.417 0.484 0.941 0.647 CB 1.079 18 residues pruned to eliminate duplicates Z: 23 14.407 1.893 0.681 0.518 0.909 0.773 CB 1.043 23 residues pruned to eliminate duplicates Z: 20 15.915 2.006 0.569 0.579 0.947 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 18 13.500 2.036 0.345 0.568 1.000 0.529 CB 1.119 18 residues pruned to eliminate duplicates Z: 17 13.241 2.062 0.430 0.544 1.000 0.750 CB 1.076 17 residues pruned to eliminate duplicates Z: 20 14.230 1.947 0.479 0.483 0.947 0.526 CB 1.217 20 residues pruned to eliminate duplicates Z: 23 13.079 1.996 0.467 0.429 0.864 0.545 CB 1.186 23 residues pruned to eliminate duplicates Z: 42 20.861 1.989 0.439 0.544 0.854 0.610 CB 1.277 44 residues pruned to eliminate duplicates Z: 7 4.665 1.635 0.381 0.432 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 7 2.694 1.839 0.475 0.083 0.833 0.500 CB 0.834 Z: 15 14.570 1.956 0.457 0.650 0.786 0.571 CB 1.512 15 residues pruned to eliminate duplicates Z: 13 10.863 1.946 0.655 0.527 0.833 0.667 CB 1.138 13 residues pruned to eliminate duplicates Z: 39 22.960 2.040 0.582 0.568 0.842 0.684 CB 1.283 39 residues pruned to eliminate duplicates Z: 20 15.742 1.946 0.699 0.583 0.895 0.737 CB 1.128 20 residues pruned to eliminate duplicates Z: 23 20.303 2.076 0.638 0.593 0.909 0.636 CB 1.281 23 residues pruned to eliminate duplicates Z: 22 17.529 2.060 0.625 0.549 0.810 0.571 CB 1.346 22 residues pruned to eliminate duplicates Z: 24 18.259 2.042 0.739 0.512 0.696 0.522 CB 1.524 24 residues pruned to eliminate duplicates Z: 16 11.958 2.098 0.587 0.599 0.867 0.667 CB 0.974 16 residues pruned to eliminate duplicates Z: 26 16.946 1.948 0.784 0.505 0.880 0.560 CB 1.103 26 residues pruned to eliminate duplicates Z: 45 29.313 2.014 0.714 0.622 0.932 0.659 CB 1.224 45 residues pruned to eliminate duplicates Z: 25 22.816 2.051 0.665 0.659 0.875 0.750 CB 1.345 25 residues pruned to eliminate duplicates Z: 13 22.560 2.106 1.071 0.759 0.833 0.583 CB 1.423 13 residues pruned to eliminate duplicates Z: 27 25.186 2.098 0.652 0.646 0.923 0.692 CB 1.347 27 residues pruned to eliminate duplicates Z: 24 26.768 2.128 0.687 0.698 0.913 0.739 CB 1.422 24 residues pruned to eliminate duplicates Z: 24 28.497 2.072 0.923 0.723 0.870 0.652 CB 1.403 24 residues pruned to eliminate duplicates Z: 28 26.123 2.016 0.979 0.638 0.852 0.778 CB 1.300 28 residues pruned to eliminate duplicates Z: 30 26.234 2.025 0.824 0.744 0.897 0.759 CB 1.182 30 residues pruned to eliminate duplicates Z: 24 17.294 2.058 0.817 0.644 0.783 0.696 CB 1.078 24 residues pruned to eliminate duplicates Z: 32 24.072 2.060 0.711 0.694 0.839 0.677 CB 1.225 32 residues pruned to eliminate duplicates Z: 26 16.084 1.952 0.452 0.603 0.800 0.800 CB 1.286 26 residues pruned to eliminate duplicates Z: 12 14.502 1.857 0.846 0.660 0.818 0.727 CB 1.344 17 residues pruned to eliminate duplicates Z: 15 19.591 1.898 1.003 0.809 0.929 0.714 CB 1.133 15 residues pruned to eliminate duplicates Z: 24 29.712 2.044 1.053 0.906 0.957 0.783 CB 1.098 24 residues pruned to eliminate duplicates Z: 23 33.614 2.096 1.022 0.916 1.000 0.773 CB 1.194 23 residues pruned to eliminate duplicates 481 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 10 E: 18 F: 6 G: 7 H: 6 I: 8 J: 9 K: 11 L: 35 M: 23 N: 9 O: 36 P: 15 Q: 22 R: 28 S: 51 T: 8 U: 8 V: 17 W: 25 X: 10 Y: 18 Z: 7 Z: 53 Z: 19 CC for partial structure against native data = 25.06 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.637, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.725, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.725, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.722, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3174 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 714 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.626 2.018 0.427 0.856 1.000 0.857 CB 1.415 B: 22 28.714 1.986 0.748 0.839 0.905 0.667 CB 1.490 C: 14 33.425 2.278 0.898 0.940 1.000 0.923 CB 1.488 D: 7 10.976 1.879 0.468 0.745 1.000 0.667 CB 1.304 E: 24 15.532 1.972 0.444 0.539 0.826 0.478 CB 1.325 F: 18 6.869 1.906 0.512 0.354 0.765 0.412 CB 0.885 G: 22 16.115 1.914 0.113 0.844 0.952 0.667 CB 1.289 20 residues pruned to eliminate duplicates H: 11 10.498 1.697 0.717 0.793 0.800 0.800 CB 1.102 I: 8 7.692 1.598 0.933 0.634 0.857 0.571 CB 0.969 J: 18 22.461 2.159 0.798 0.852 0.882 0.647 CB 1.176 16 residues pruned to eliminate duplicates K: 22 22.824 1.999 0.610 0.779 0.810 0.476 N 1.494 22 residues pruned to eliminate duplicates L: 21 23.222 1.994 0.692 0.851 0.850 0.650 CB 1.340 21 residues pruned to eliminate duplicates M: 12 13.320 1.746 0.648 0.868 0.909 0.727 CB 1.122 11 residues pruned to eliminate duplicates N: 8 12.049 2.138 0.243 0.615 1.000 0.714 N 1.536 7 residues pruned to eliminate duplicates O: 7 10.879 1.846 1.055 0.665 0.833 0.500 CB 1.206 8 residues pruned to eliminate duplicates P: 11 17.142 2.105 0.597 0.867 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Q: 8 7.864 1.766 0.154 0.884 1.000 0.571 CB 1.054 R: 23 19.166 1.993 0.620 0.573 0.818 0.636 CB 1.442 S: 6 13.306 1.871 0.652 0.741 1.000 0.600 N 1.552 6 residues pruned to eliminate duplicates T: 25 21.547 1.927 0.773 0.703 0.958 0.542 CB 1.117 25 residues pruned to eliminate duplicates U: 6 11.073 1.977 0.283 0.821 1.000 0.800 CB 1.477 6 residues pruned to eliminate duplicates V: 14 18.954 1.883 0.637 0.875 0.923 0.538 CB 1.345 W: 19 19.453 2.034 0.498 0.565 0.889 0.611 CB 1.590 23 residues pruned to eliminate duplicates X: 8 11.511 1.966 0.853 0.568 0.857 0.429 CB 1.305 Y: 13 13.914 1.922 0.559 0.912 1.000 0.833 CB 0.949 7 residues pruned to eliminate duplicates Z: 9 11.598 1.825 0.582 0.667 1.000 0.750 CB 1.218 Z: 10 16.697 1.905 0.468 0.883 1.000 1.000 CB 1.438 6 residues pruned to eliminate duplicates Z: 23 19.365 1.909 0.635 0.525 0.864 0.636 CB 1.494 22 residues pruned to eliminate duplicates Z: 15 18.932 2.071 0.643 0.627 1.000 0.714 CB 1.319 10 residues pruned to eliminate duplicates Z: 14 19.234 1.975 0.639 0.833 0.923 0.692 CB 1.339 14 residues pruned to eliminate duplicates Z: 7 7.534 1.968 0.502 0.570 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 16 20.584 2.004 0.741 0.808 1.000 0.467 CB 1.164 15 residues pruned to eliminate duplicates Z: 13 8.277 1.886 0.558 0.316 0.917 0.500 CB 1.088 Z: 6 9.105 1.947 0.641 0.714 0.800 0.800 N 1.312 6 residues pruned to eliminate duplicates Z: 21 19.815 1.923 0.538 0.583 0.900 0.700 N 1.537 21 residues pruned to eliminate duplicates Z: 23 12.695 1.901 0.477 0.581 0.909 0.636 CB 0.981 Z: 10 4.711 1.533 0.158 0.638 0.889 0.778 CB 0.875 Z: 23 31.500 2.031 0.717 0.825 0.955 0.545 CB 1.523 22 residues pruned to eliminate duplicates Z: 31 21.918 1.941 0.647 0.571 0.933 0.733 CB 1.252 30 residues pruned to eliminate duplicates Z: 7 11.613 1.627 0.830 0.754 1.000 0.833 CA 1.270 Z: 10 9.461 1.834 0.675 0.380 0.889 0.333 CB 1.312 Z: 26 17.965 1.989 0.723 0.542 0.880 0.640 CB 1.144 31 residues pruned to eliminate duplicates Z: 25 22.317 1.881 0.509 0.840 0.875 0.625 CB 1.369 25 residues pruned to eliminate duplicates Z: 8 9.658 1.823 0.904 0.818 0.857 0.429 CB 0.931 Z: 22 20.984 2.003 0.350 0.832 0.857 0.714 CA 1.484 22 residues pruned to eliminate duplicates Z: 10 4.806 1.548 0.294 0.396 0.889 0.333 CB 1.004 Z: 12 15.132 1.779 0.795 0.879 1.000 0.727 CB 1.036 12 residues pruned to eliminate duplicates Z: 9 9.972 2.046 0.212 0.553 0.875 0.625 CB 1.543 9 residues pruned to eliminate duplicates Z: 29 19.251 2.022 0.831 0.456 0.893 0.571 CB 1.151 25 residues pruned to eliminate duplicates Z: 19 12.696 1.827 0.732 0.402 0.778 0.444 CB 1.348 20 residues pruned to eliminate duplicates Z: 11 12.493 1.749 0.499 0.806 0.900 0.800 CA 1.282 11 residues pruned to eliminate duplicates Z: 7 3.348 1.674 0.112 0.406 0.667 0.333 N 1.214 Z: 19 27.393 1.980 0.664 0.886 0.889 0.778 N 1.591 19 residues pruned to eliminate duplicates Z: 6 6.323 1.893 0.062 0.627 0.800 0.600 CB 1.560 Z: 10 7.768 1.849 0.534 0.317 0.889 0.444 CB 1.257 5 residues pruned to eliminate duplicates Z: 6 4.649 1.557 0.447 0.609 0.800 0.600 CB 1.040 Z: 10 5.123 1.582 0.559 0.281 0.778 0.333 CB 1.140 Z: 6 6.953 1.902 -0.184 0.777 1.000 0.600 CB 1.569 6 residues pruned to eliminate duplicates Z: 7 9.265 1.950 0.374 0.724 1.000 0.833 CB 1.153 Z: 10 12.640 1.940 0.763 0.806 0.778 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 10 8.389 1.470 0.425 0.805 0.889 0.444 CB 1.151 Z: 17 20.978 2.059 0.507 0.833 1.000 0.812 CB 1.268 16 residues pruned to eliminate duplicates Z: 11 14.049 1.840 0.608 0.840 0.900 0.900 CB 1.245 12 residues pruned to eliminate duplicates Z: 20 18.272 1.961 0.428 0.590 0.947 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 9 6.504 1.880 0.463 0.536 0.875 0.500 CB 0.923 9 residues pruned to eliminate duplicates Z: 9 10.963 1.928 0.723 0.531 0.875 0.500 CA 1.293 Z: 13 5.835 1.694 0.526 0.311 0.833 0.417 CB 0.964 Z: 11 4.833 1.489 0.385 0.215 0.900 0.700 O 1.151 Z: 9 5.649 1.965 0.087 0.355 0.875 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 9 6.390 1.926 -0.025 0.474 0.875 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 14 7.143 1.732 0.250 0.542 0.846 0.538 CB 1.038 14 residues pruned to eliminate duplicates Z: 7 8.777 2.034 0.779 0.818 1.000 0.833 CB 0.751 7 residues pruned to eliminate duplicates Z: 6 8.922 1.866 0.267 0.836 1.000 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 10 3.329 1.642 0.491 0.251 0.667 0.444 CB 0.905 Z: 7 4.526 1.833 -0.116 0.457 0.833 0.500 O 1.430 7 residues pruned to eliminate duplicates Z: 18 22.444 1.950 0.755 0.794 0.941 0.706 CB 1.306 18 residues pruned to eliminate duplicates Z: 7 6.254 1.951 0.390 0.511 0.667 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 8 2.427 1.619 0.206 0.316 0.714 0.429 CB 0.806 Z: 19 18.480 1.801 0.754 0.799 0.833 0.667 N 1.274 17 residues pruned to eliminate duplicates Z: 20 22.079 2.002 0.539 0.606 0.947 0.842 CB 1.569 20 residues pruned to eliminate duplicates Z: 21 31.297 2.022 0.743 0.875 0.950 0.650 CA 1.520 21 residues pruned to eliminate duplicates Z: 7 8.119 1.991 0.454 0.273 1.000 0.333 CA 1.481 8 residues pruned to eliminate duplicates Z: 13 11.913 1.902 0.393 0.707 0.917 0.667 CB 1.173 13 residues pruned to eliminate duplicates Z: 7 3.707 1.801 0.232 0.405 0.833 0.500 CB 0.904 Z: 7 5.336 1.948 -0.132 0.558 0.833 0.667 CB 1.461 7 residues pruned to eliminate duplicates Z: 12 13.085 2.185 0.424 0.592 0.818 0.727 CB 1.419 12 residues pruned to eliminate duplicates Z: 14 5.445 1.727 0.537 0.258 0.692 0.385 CB 1.085 14 residues pruned to eliminate duplicates Z: 8 8.743 2.010 0.664 0.575 0.857 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 8 8.349 1.683 0.245 0.790 1.000 0.714 CB 1.167 Z: 8 7.130 1.709 0.342 0.570 1.000 0.714 CB 1.098 6 residues pruned to eliminate duplicates Z: 26 26.296 2.027 0.711 0.859 0.920 0.840 CB 1.214 26 residues pruned to eliminate duplicates Z: 15 31.244 2.192 0.869 0.881 0.929 0.857 CB 1.589 15 residues pruned to eliminate duplicates Z: 6 4.362 1.833 0.260 0.384 0.800 0.400 CB 1.193 Z: 23 13.048 1.969 0.452 0.492 0.909 0.591 CB 1.079 28 residues pruned to eliminate duplicates Z: 14 19.451 1.958 0.450 0.882 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 13 16.060 1.934 0.446 0.833 1.000 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 23 33.550 2.050 0.823 0.911 1.000 0.773 CB 1.357 24 residues pruned to eliminate duplicates Z: 14 15.615 1.890 0.478 0.804 1.000 0.615 CB 1.190 14 residues pruned to eliminate duplicates Z: 9 4.623 1.619 0.165 0.277 0.875 0.750 N 1.274 Z: 12 3.965 1.713 0.201 0.339 0.727 0.545 CB 0.953 Z: 7 10.545 1.830 0.529 0.749 1.000 0.833 CA 1.232 7 residues pruned to eliminate duplicates Z: 8 14.598 1.938 0.563 0.872 1.000 1.000 CA 1.328 7 residues pruned to eliminate duplicates Z: 13 15.294 1.713 0.840 0.841 1.000 0.583 CB 1.044 Z: 7 4.395 1.742 -0.022 0.607 0.833 0.667 CB 1.142 Z: 6 11.784 2.049 0.610 0.838 1.000 0.800 CB 1.194 6 residues pruned to eliminate duplicates Z: 7 4.815 1.507 0.117 0.559 1.000 0.833 CB 1.103 Z: 14 11.559 1.865 0.514 0.841 1.000 0.769 CB 0.847 8 residues pruned to eliminate duplicates Z: 8 3.205 1.740 0.922 0.334 0.714 0.571 CB 0.608 Z: 9 6.304 1.851 0.064 0.518 0.875 0.750 CB 1.270 Z: 10 6.612 1.862 0.923 0.543 0.889 0.667 CB 0.664 10 residues pruned to eliminate duplicates Z: 21 20.139 1.976 0.527 0.589 0.900 0.650 CB 1.523 20 residues pruned to eliminate duplicates Z: 8 3.916 1.712 0.145 0.576 0.714 0.571 CB 0.982 8 residues pruned to eliminate duplicates 6 1.359 1.302 -0.122 0.619 0.800 0.600 CB 0.594 ? Z: 14 8.000 1.916 0.459 0.353 0.692 0.308 CB 1.345 9 residues pruned to eliminate duplicates Z: 23 24.369 2.026 0.949 0.818 0.864 0.545 CB 1.156 23 residues pruned to eliminate duplicates Z: 10 11.906 1.730 0.767 0.835 0.889 0.778 CB 1.094 10 residues pruned to eliminate duplicates Z: 19 9.143 1.878 0.192 0.481 0.833 0.500 CB 1.177 19 residues pruned to eliminate duplicates Z: 14 15.671 1.879 0.835 0.554 0.846 0.615 N 1.414 14 residues pruned to eliminate duplicates Z: 9 13.370 1.869 0.514 0.836 1.000 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 13.468 1.893 0.906 0.870 1.000 0.833 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 14.719 1.918 0.945 0.646 0.875 0.750 CA 1.391 8 residues pruned to eliminate duplicates Z: 6 3.232 1.397 0.921 0.621 0.600 0.600 CB 0.801 Z: 7 4.816 1.429 0.621 0.328 0.833 0.500 N 1.229 Z: 14 17.136 1.889 0.449 0.841 1.000 0.769 CB 1.295 14 residues pruned to eliminate duplicates Z: 24 27.165 1.914 0.867 0.830 0.826 0.609 N 1.443 23 residues pruned to eliminate duplicates Z: 12 16.680 1.921 0.610 0.911 1.000 1.000 CB 1.152 14 residues pruned to eliminate duplicates Z: 9 9.833 1.650 0.938 0.615 0.875 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 16 23.338 1.990 0.551 0.875 1.000 0.667 CA 1.420 16 residues pruned to eliminate duplicates Z: 21 21.212 2.006 0.614 0.630 0.900 0.650 CB 1.440 22 residues pruned to eliminate duplicates 6 1.613 1.035 0.060 0.756 1.000 0.800 CB 0.523 ? 6 1.687 1.584 1.138 0.672 1.000 0.600 CB 0.190 ? Z: 9 3.932 1.418 0.063 0.584 0.875 0.500 CB 0.972 Z: 13 7.600 1.672 0.203 0.607 0.917 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 2.773 1.573 -0.009 0.304 0.800 0.400 CB 1.237 Z: 17 26.239 1.995 0.743 0.879 0.938 0.688 CA 1.459 17 residues pruned to eliminate duplicates Z: 8 5.976 1.658 0.420 0.315 1.000 0.571 CB 1.178 Z: 9 7.249 1.629 0.558 0.692 0.875 0.375 CB 0.968 Z: 7 6.002 1.679 0.338 0.886 1.000 0.833 CB 0.787 Z: 13 12.745 1.783 0.333 0.876 1.000 0.833 CB 1.125 13 residues pruned to eliminate duplicates Z: 11 9.914 1.783 0.519 0.839 1.000 0.500 CB 0.865 Z: 10 9.572 1.868 0.217 0.870 1.000 0.889 CB 1.024 9 residues pruned to eliminate duplicates Z: 15 20.964 2.039 0.879 0.797 0.929 0.786 CB 1.214 15 residues pruned to eliminate duplicates Z: 11 2.966 1.481 0.501 0.271 0.600 0.400 CB 0.912 Z: 6 5.858 1.592 0.740 0.803 1.000 0.800 CB 0.726 6 residues pruned to eliminate duplicates Z: 9 9.184 1.765 0.818 0.328 0.875 0.250 CB 1.397 9 residues pruned to eliminate duplicates Z: 11 8.080 1.695 0.313 0.628 1.000 0.900 CA 1.018 8 residues pruned to eliminate duplicates Z: 10 7.293 1.428 0.223 0.798 0.889 0.444 N 1.207 10 residues pruned to eliminate duplicates Z: 18 9.199 1.855 0.372 0.417 0.706 0.588 N 1.354 Z: 13 3.630 1.683 0.212 0.256 0.750 0.333 CB 0.906 Z: 8 9.819 1.793 0.156 0.854 1.000 0.857 CB 1.323 9 residues pruned to eliminate duplicates 6 1.587 1.888 0.300 0.248 0.600 0.200 CB 0.645 ? Z: 9 4.140 1.522 0.143 0.626 0.875 0.625 CB 0.854 9 residues pruned to eliminate duplicates Z: 21 14.101 1.915 0.460 0.531 0.800 0.550 CB 1.367 21 residues pruned to eliminate duplicates Z: 9 5.244 1.632 0.456 0.469 0.625 0.500 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 4.861 1.727 0.435 0.635 0.800 0.800 CB 0.966 6 residues pruned to eliminate duplicates Z: 10 5.958 1.546 0.199 0.756 0.778 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 18 19.490 2.018 0.397 0.669 0.941 0.706 CB 1.524 18 residues pruned to eliminate duplicates Z: 6 6.461 1.836 0.120 0.880 1.000 1.000 CB 1.019 Z: 9 2.261 1.539 0.777 0.780 0.500 0.250 CB 0.456 Z: 8 2.582 1.425 0.086 0.754 0.857 0.857 CB 0.587 Z: 11 5.032 1.875 0.325 0.492 0.600 0.400 CB 1.077 11 residues pruned to eliminate duplicates Z: 33 20.450 1.980 0.753 0.498 0.844 0.469 CB 1.236 30 residues pruned to eliminate duplicates Z: 8 4.068 1.596 0.218 0.311 0.857 0.571 CB 1.137 7 residues pruned to eliminate duplicates Z: 19 11.272 1.690 0.450 0.515 0.889 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 17 8.217 1.678 0.467 0.504 0.875 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 9 12.432 2.056 0.569 0.367 1.000 0.875 CB 1.573 9 residues pruned to eliminate duplicates Z: 9 12.933 1.758 0.694 0.677 1.000 0.750 N 1.304 9 residues pruned to eliminate duplicates Z: 10 4.863 1.679 0.091 0.438 1.000 0.889 CB 0.943 10 residues pruned to eliminate duplicates Z: 7 3.939 1.496 -0.022 0.773 1.000 0.667 CB 0.863 Z: 14 16.689 1.983 0.573 0.869 0.846 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 8 4.289 1.653 0.554 0.710 1.000 0.857 CB 0.521 Z: 30 12.799 1.934 0.273 0.430 0.828 0.517 CB 1.254 34 residues pruned to eliminate duplicates Z: 18 17.310 1.949 0.318 0.878 0.882 0.824 CB 1.345 18 residues pruned to eliminate duplicates Z: 7 8.503 1.813 0.536 0.552 1.000 0.833 CB 1.185 Z: 14 6.209 1.874 0.809 0.287 0.615 0.231 CB 1.049 Z: 10 6.249 1.564 0.451 0.559 0.889 0.556 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 5.505 1.806 0.348 0.852 0.875 0.750 CB 0.676 5 residues pruned to eliminate duplicates Z: 7 8.108 1.992 0.212 0.498 0.833 0.500 CB 1.649 7 residues pruned to eliminate duplicates Z: 10 5.125 1.463 0.124 0.816 1.000 0.778 CB 0.789 10 residues pruned to eliminate duplicates Z: 8 6.318 1.705 0.501 0.369 1.000 0.714 CB 1.074 Z: 6 2.913 1.419 -0.029 0.502 1.000 0.800 CB 0.944 Z: 6 9.821 1.880 0.365 0.792 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 8.732 1.680 0.399 0.833 1.000 0.600 N 1.246 6 1.942 1.329 0.205 0.369 0.800 0.400 CB 0.780 ? Z: 20 30.990 2.023 0.773 0.915 1.000 0.737 CB 1.401 25 residues pruned to eliminate duplicates Z: 10 8.818 1.469 0.531 0.775 0.889 0.556 CB 1.154 8 1.253 1.239 0.264 0.301 0.571 0.429 CB 0.661 ? Z: 14 18.019 1.855 0.666 0.842 0.846 0.769 CA 1.424 15 residues pruned to eliminate duplicates Z: 6 4.108 1.708 0.456 0.620 0.800 0.800 CB 0.824 Z: 12 9.415 1.894 0.675 0.756 0.818 0.545 CB 0.871 12 residues pruned to eliminate duplicates Z: 11 6.388 1.691 0.592 0.328 0.900 0.600 N 1.007 Z: 7 4.409 1.861 0.211 0.575 0.833 0.500 CB 0.892 Z: 6 4.785 1.701 0.581 0.309 0.800 0.200 CB 1.228 Z: 8 2.282 1.472 0.472 0.304 0.571 0.571 CB 0.867 Z: 6 7.709 1.352 0.811 0.837 1.000 0.400 N 1.053 Z: 6 8.568 2.013 1.122 0.678 0.800 0.600 CB 0.952 Z: 14 11.735 1.542 0.517 0.869 1.000 0.692 CB 1.017 6 residues pruned to eliminate duplicates Z: 12 3.967 1.747 -0.101 0.326 0.818 0.636 CB 1.128 25 residues pruned to eliminate duplicates Z: 13 8.504 2.081 0.383 0.388 1.000 0.583 CB 0.960 13 residues pruned to eliminate duplicates Z: 6 7.115 1.779 0.102 0.840 1.000 1.000 CB 1.211 6 residues pruned to eliminate duplicates Z: 8 3.085 1.682 0.520 0.525 0.571 0.429 CB 0.778 Z: 18 6.973 1.614 0.253 0.393 0.824 0.529 CB 1.137 18 residues pruned to eliminate duplicates Z: 8 4.354 1.792 0.962 0.811 1.000 0.571 CB 0.357 Z: 7 3.142 1.534 0.125 0.347 0.667 0.333 O 1.317 Z: 14 19.779 1.821 0.806 0.830 1.000 0.692 CA 1.254 14 residues pruned to eliminate duplicates Z: 34 20.309 2.026 0.675 0.436 0.909 0.576 CB 1.224 34 residues pruned to eliminate duplicates Z: 8 6.109 1.728 0.313 0.447 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 12 10.763 1.789 0.310 0.878 1.000 0.909 CB 1.005 12 residues pruned to eliminate duplicates Z: 6 9.178 1.674 0.523 0.776 1.000 1.000 CB 1.262 Z: 10 3.780 1.572 0.242 0.339 0.667 0.333 CB 1.154 10 residues pruned to eliminate duplicates Z: 18 3.845 1.496 0.384 0.171 0.588 0.235 CB 1.140 Z: 7 3.633 1.371 1.043 0.250 1.000 0.333 N 0.706 Z: 15 14.270 1.715 0.598 0.645 0.929 0.643 CB 1.308 19 residues pruned to eliminate duplicates Z: 10 4.032 1.742 0.210 0.284 0.667 0.556 CB 1.220 Z: 22 27.484 1.987 1.128 0.907 0.952 0.714 CB 1.059 22 residues pruned to eliminate duplicates Z: 23 25.972 1.961 0.776 0.777 0.864 0.636 CB 1.441 23 residues pruned to eliminate duplicates Z: 8 11.541 1.824 0.548 0.866 1.000 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 3.646 1.430 0.605 0.433 0.800 0.600 CB 0.952 Z: 13 13.116 1.830 0.525 0.852 1.000 0.833 CB 1.004 12 residues pruned to eliminate duplicates Z: 6 3.794 1.262 0.584 0.675 1.000 0.600 CA 0.723 Z: 6 2.531 1.027 0.815 0.709 1.000 0.800 CB 0.502 Z: 12 15.072 1.852 0.776 0.823 1.000 0.636 CB 1.045 12 residues pruned to eliminate duplicates Z: 16 7.098 1.643 0.299 0.365 0.800 0.467 CB 1.242 16 residues pruned to eliminate duplicates Z: 8 2.985 1.355 0.227 0.275 0.857 0.571 CA 1.021 Z: 8 8.282 1.725 0.155 0.833 1.000 0.857 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 2.326 1.543 0.258 0.771 1.000 0.600 CB 0.422 Z: 9 7.811 1.597 0.486 0.558 0.875 0.375 N 1.257 7 residues pruned to eliminate duplicates Z: 6 3.992 1.405 0.476 0.809 0.800 0.800 CB 0.822 Z: 7 10.323 1.770 0.610 0.756 1.000 0.833 CB 1.177 Z: 6 7.236 1.759 0.553 0.624 0.800 0.800 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 6.668 1.867 0.431 0.844 0.625 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 5.355 1.590 0.141 0.598 0.889 0.444 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 3.100 1.396 0.480 0.418 0.667 0.167 CA 1.000 Z: 9 11.075 1.779 0.555 0.753 0.875 0.750 CB 1.291 9 residues pruned to eliminate duplicates 6 1.594 1.098 0.524 0.302 0.800 0.400 CB 0.664 ? Z: 8 6.793 1.588 0.329 0.597 1.000 0.571 N 1.109 Z: 9 5.094 1.684 1.045 0.270 0.625 0.375 CB 1.087 9 residues pruned to eliminate duplicates Z: 27 22.151 2.087 0.737 0.466 0.962 0.692 CB 1.290 27 residues pruned to eliminate duplicates Z: 7 2.856 1.278 0.237 0.372 0.833 0.500 CB 1.014 Z: 6 3.653 1.592 0.510 0.589 0.800 0.400 CB 0.780 Z: 17 24.368 2.162 0.497 0.877 1.000 0.812 CB 1.366 17 residues pruned to eliminate duplicates Z: 9 6.082 1.836 0.393 0.843 0.875 0.750 CB 0.716 6 residues pruned to eliminate duplicates Z: 6 2.887 1.665 0.033 0.463 1.000 0.800 CB 0.779 Z: 9 5.904 1.279 0.520 0.889 0.875 0.750 CB 0.883 Z: 6 8.516 1.856 0.961 0.882 1.000 1.000 CB 0.757 Z: 7 4.256 1.776 0.018 0.424 0.833 0.500 CB 1.248 Z: 6 2.835 1.580 0.175 0.448 0.800 0.600 CB 0.901 Z: 13 6.521 1.698 0.259 0.665 0.833 0.667 CB 0.907 13 residues pruned to eliminate duplicates Z: 8 3.845 1.202 0.686 0.502 0.714 0.429 N 1.002 Z: 7 3.216 1.512 0.072 0.514 1.000 0.667 N 0.799 Z: 10 6.273 1.616 0.453 0.550 1.000 0.889 CB 0.848 8 residues pruned to eliminate duplicates Z: 7 3.297 1.776 0.450 0.197 0.667 0.333 CB 1.125 Z: 11 2.848 1.303 0.152 0.222 0.900 0.600 CB 0.922 Z: 11 12.246 1.902 0.495 0.916 1.000 0.900 CB 0.962 11 residues pruned to eliminate duplicates Z: 8 3.963 1.419 0.026 0.697 1.000 0.429 CB 0.860 8 residues pruned to eliminate duplicates Z: 9 5.045 1.545 0.661 0.479 0.625 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 3.134 1.520 0.239 0.825 1.000 0.800 CB 0.562 6 residues pruned to eliminate duplicates Z: 9 2.601 1.584 0.240 0.260 0.625 0.500 CB 0.985 Z: 11 7.645 1.466 0.345 0.895 1.000 0.900 CB 0.879 11 residues pruned to eliminate duplicates Z: 8 2.123 1.277 0.418 0.182 0.714 0.143 CB 0.909 Using tripeptides from previous cycle as seeds Z: 8 8.236 1.599 0.760 0.616 1.000 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 8 4.716 1.586 0.548 0.469 0.714 0.286 N 1.049 8 residues pruned to eliminate duplicates Z: 7 3.404 1.437 0.278 0.559 0.667 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 3.567 1.586 0.652 0.568 0.667 0.500 CB 0.781 7 residues pruned to eliminate duplicates Z: 6 9.354 1.654 0.559 0.725 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 11 2.678 1.526 0.134 0.195 0.700 0.400 CB 1.006 13 residues pruned to eliminate duplicates Z: 8 9.963 1.624 0.612 0.744 1.000 0.857 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 4.234 1.467 0.505 0.832 1.000 0.714 CB 0.544 8 residues pruned to eliminate duplicates Z: 6 2.663 1.674 0.196 0.659 0.600 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 5.235 1.691 0.274 0.679 0.833 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 6.872 1.699 0.688 0.456 0.800 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 17 15.917 1.731 0.525 0.728 0.938 0.812 CB 1.309 18 residues pruned to eliminate duplicates Z: 18 13.167 1.688 0.413 0.604 0.941 0.471 CB 1.290 17 residues pruned to eliminate duplicates 6 1.300 1.156 0.166 0.279 0.600 0.200 O 0.923 ? Z: 7 5.419 1.580 0.093 0.476 1.000 1.000 N 1.313 7 residues pruned to eliminate duplicates Z: 8 4.801 1.533 -0.068 0.683 1.000 0.714 CB 1.074 7 residues pruned to eliminate duplicates Z: 9 6.772 1.502 0.060 0.673 1.000 0.375 CB 1.283 10 residues pruned to eliminate duplicates Z: 6 4.758 1.481 0.046 0.823 1.000 0.800 CB 1.038 Z: 6 4.455 1.686 -0.196 0.863 1.000 0.800 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 5.987 1.663 0.156 0.840 1.000 1.000 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 7.143 1.605 0.125 0.813 1.000 0.857 CB 1.139 7 residues pruned to eliminate duplicates Z: 13 11.027 1.964 0.507 0.779 0.750 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 17 5.987 1.781 0.147 0.264 0.875 0.250 CB 1.097 17 residues pruned to eliminate duplicates Z: 16 14.734 1.932 0.512 0.724 0.867 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 29 16.135 1.924 0.484 0.560 0.786 0.321 CB 1.282 39 residues pruned to eliminate duplicates Z: 14 20.735 1.964 0.714 0.854 0.846 0.692 CB 1.491 14 residues pruned to eliminate duplicates Z: 14 14.848 1.993 0.389 0.806 0.769 0.615 CB 1.481 14 residues pruned to eliminate duplicates Z: 15 14.130 1.901 0.442 0.784 0.857 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 20 14.761 1.778 0.500 0.553 0.842 0.579 CB 1.432 20 residues pruned to eliminate duplicates Z: 19 15.694 1.863 0.631 0.567 0.889 0.389 CB 1.284 19 residues pruned to eliminate duplicates Z: 24 21.358 1.799 0.899 0.550 0.913 0.565 CB 1.360 22 residues pruned to eliminate duplicates Z: 13 15.069 1.897 0.648 0.778 0.833 0.500 CB 1.306 13 residues pruned to eliminate duplicates Z: 15 16.927 2.005 0.481 0.706 0.929 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 16 11.925 1.908 0.499 0.342 0.867 0.467 CB 1.475 16 residues pruned to eliminate duplicates Z: 8 7.508 1.959 0.145 0.656 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 5.213 1.884 0.298 0.569 0.714 0.286 CB 1.056 8 residues pruned to eliminate duplicates Z: 19 22.226 2.045 0.468 0.656 0.944 0.722 CB 1.598 19 residues pruned to eliminate duplicates Z: 20 20.299 2.060 0.455 0.596 0.947 0.632 CB 1.496 20 residues pruned to eliminate duplicates Z: 22 19.683 1.962 0.576 0.623 0.857 0.619 CB 1.443 22 residues pruned to eliminate duplicates Z: 30 24.905 1.946 0.629 0.621 0.828 0.724 CB 1.572 30 residues pruned to eliminate duplicates Z: 22 20.395 1.987 0.570 0.593 0.857 0.619 CB 1.523 22 residues pruned to eliminate duplicates Z: 20 24.639 2.035 0.631 0.630 0.947 0.737 N 1.590 20 residues pruned to eliminate duplicates Z: 19 25.999 2.089 0.686 0.694 0.944 0.778 CB 1.543 19 residues pruned to eliminate duplicates Z: 19 21.945 2.046 0.614 0.625 0.944 0.611 CB 1.474 19 residues pruned to eliminate duplicates Z: 21 22.505 2.012 0.558 0.659 0.900 0.700 CB 1.539 21 residues pruned to eliminate duplicates Z: 21 19.918 1.939 0.525 0.669 0.900 0.750 CB 1.431 21 residues pruned to eliminate duplicates Z: 19 21.932 2.060 0.485 0.620 0.944 0.667 CB 1.598 19 residues pruned to eliminate duplicates Z: 20 21.407 2.044 0.495 0.599 0.947 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 22 19.397 1.900 0.612 0.603 0.857 0.571 N 1.462 22 residues pruned to eliminate duplicates Z: 25 20.003 1.985 0.558 0.572 0.833 0.458 CB 1.478 25 residues pruned to eliminate duplicates Z: 19 20.496 2.071 0.402 0.695 0.944 0.556 CB 1.475 19 residues pruned to eliminate duplicates Z: 22 16.517 1.961 0.536 0.507 0.857 0.571 CB 1.387 22 residues pruned to eliminate duplicates Z: 32 20.463 1.885 0.494 0.559 0.903 0.613 CB 1.364 32 residues pruned to eliminate duplicates Z: 25 17.336 1.928 0.858 0.449 0.708 0.583 CB 1.469 25 residues pruned to eliminate duplicates Z: 6 6.219 1.661 0.374 0.691 0.800 0.400 N 1.280 Z: 13 10.808 1.640 0.481 0.835 0.917 0.583 CB 1.050 15 residues pruned to eliminate duplicates Z: 8 10.934 1.647 0.666 0.747 1.000 0.571 N 1.208 8 residues pruned to eliminate duplicates Z: 14 9.137 1.647 0.397 0.627 0.846 0.769 CB 1.155 14 residues pruned to eliminate duplicates Z: 13 6.933 1.641 0.387 0.742 0.833 0.583 CB 0.850 13 residues pruned to eliminate duplicates Z: 8 6.720 1.767 0.248 0.627 1.000 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 11 7.941 1.618 0.409 0.674 0.900 0.400 N 1.043 11 residues pruned to eliminate duplicates Z: 12 6.720 1.679 0.158 0.692 0.909 0.727 CB 0.962 12 residues pruned to eliminate duplicates Z: 9 12.334 1.817 0.640 0.658 1.000 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 21 12.451 1.606 0.551 0.881 0.950 0.700 CB 0.852 25 residues pruned to eliminate duplicates Z: 17 10.065 1.570 0.497 0.715 0.875 0.562 CB 1.007 17 residues pruned to eliminate duplicates Z: 11 6.276 1.612 0.236 0.544 0.700 0.300 N 1.364 11 residues pruned to eliminate duplicates Z: 9 4.820 1.598 0.517 0.377 0.625 0.375 CA 1.282 9 residues pruned to eliminate duplicates Z: 15 7.152 1.454 0.592 0.513 0.786 0.500 CB 1.038 11 residues pruned to eliminate duplicates Z: 10 7.015 1.447 0.740 0.772 0.778 0.444 CB 0.939 10 residues pruned to eliminate duplicates Z: 7 3.127 1.684 0.767 0.443 0.667 0.167 CB 0.682 7 residues pruned to eliminate duplicates Z: 8 3.816 1.517 0.574 0.361 0.571 0.429 O 1.228 8 residues pruned to eliminate duplicates Z: 10 6.323 1.558 0.813 0.452 0.778 0.333 CB 1.008 10 residues pruned to eliminate duplicates Z: 8 8.481 1.865 0.573 0.749 1.000 0.857 CB 0.875 8 residues pruned to eliminate duplicates Z: 9 12.396 1.817 0.522 0.850 1.000 1.000 CB 1.173 9 residues pruned to eliminate duplicates Z: 8 13.668 1.943 0.531 0.758 1.000 0.571 CA 1.381 8 residues pruned to eliminate duplicates Z: 11 10.566 1.881 0.348 0.527 0.900 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 11 12.046 1.806 0.524 0.628 0.900 0.400 CB 1.364 9 residues pruned to eliminate duplicates Z: 9 13.130 2.031 0.191 0.658 1.000 0.625 CB 1.658 9 residues pruned to eliminate duplicates Z: 11 14.216 1.858 0.782 0.582 0.900 0.400 CB 1.395 11 residues pruned to eliminate duplicates Z: 18 11.409 1.874 0.504 0.602 0.824 0.647 CB 1.082 19 residues pruned to eliminate duplicates Z: 11 13.335 1.899 0.522 0.738 1.000 0.700 CB 1.178 11 residues pruned to eliminate duplicates Z: 16 10.569 1.830 0.394 0.605 0.933 0.533 CB 1.038 16 residues pruned to eliminate duplicates Z: 15 8.766 1.896 0.163 0.651 0.929 0.643 CB 0.994 15 residues pruned to eliminate duplicates Z: 15 10.738 1.942 0.365 0.667 0.857 0.643 CB 1.082 15 residues pruned to eliminate duplicates Z: 17 10.996 1.894 0.278 0.694 0.812 0.688 CB 1.171 17 residues pruned to eliminate duplicates Z: 18 11.393 1.853 0.305 0.707 0.824 0.588 CB 1.149 18 residues pruned to eliminate duplicates Z: 21 9.539 1.717 0.518 0.551 0.750 0.550 CB 1.039 21 residues pruned to eliminate duplicates Z: 14 10.227 1.944 0.333 0.602 0.846 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 12 14.936 1.976 0.657 0.744 0.909 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 8.919 1.893 0.386 0.638 0.833 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 12 8.726 1.723 0.362 0.589 0.818 0.455 N 1.259 8 residues pruned to eliminate duplicates Z: 15 13.515 1.632 0.749 0.755 0.929 0.429 N 1.086 13 residues pruned to eliminate duplicates Z: 23 22.630 1.960 0.423 0.753 0.909 0.591 CB 1.518 23 residues pruned to eliminate duplicates Z: 23 16.368 1.892 0.688 0.486 0.773 0.364 N 1.435 23 residues pruned to eliminate duplicates Z: 26 21.084 1.838 0.535 0.654 0.880 0.600 CB 1.473 26 residues pruned to eliminate duplicates Z: 9 8.829 1.822 0.732 0.622 0.875 0.375 N 1.007 9 residues pruned to eliminate duplicates Z: 22 29.147 2.065 0.546 0.759 0.952 0.667 N 1.661 22 residues pruned to eliminate duplicates Z: 20 23.490 1.934 0.694 0.723 0.947 0.526 N 1.420 20 residues pruned to eliminate duplicates Z: 20 16.878 1.962 0.878 0.591 0.737 0.526 N 1.307 20 residues pruned to eliminate duplicates Z: 21 23.074 1.979 0.686 0.781 0.800 0.400 N 1.509 21 residues pruned to eliminate duplicates Z: 19 26.887 2.116 0.653 0.833 0.833 0.611 N 1.631 19 residues pruned to eliminate duplicates Z: 14 11.755 1.876 0.833 0.458 0.769 0.538 N 1.287 14 residues pruned to eliminate duplicates Z: 26 23.357 1.903 0.718 0.627 0.880 0.560 N 1.440 26 residues pruned to eliminate duplicates Z: 23 25.018 1.887 0.711 0.778 0.909 0.545 CA 1.422 23 residues pruned to eliminate duplicates Z: 37 24.819 1.967 0.677 0.653 0.833 0.639 CB 1.305 44 residues pruned to eliminate duplicates Z: 24 28.039 1.944 0.699 0.840 0.913 0.522 CB 1.448 24 residues pruned to eliminate duplicates Z: 21 32.648 2.061 0.842 0.796 0.950 0.600 N 1.562 21 residues pruned to eliminate duplicates Z: 23 26.779 1.971 0.780 0.734 0.909 0.682 N 1.451 23 residues pruned to eliminate duplicates Z: 22 26.598 2.015 0.808 0.751 0.810 0.571 CA 1.573 22 residues pruned to eliminate duplicates Z: 23 26.612 1.962 0.829 0.708 0.909 0.545 N 1.440 23 residues pruned to eliminate duplicates Z: 20 33.744 2.097 0.862 0.814 0.947 0.579 N 1.593 20 residues pruned to eliminate duplicates Z: 11 8.000 1.805 0.154 0.616 0.800 0.700 CB 1.361 11 residues pruned to eliminate duplicates Z: 9 7.604 1.839 0.439 0.664 0.875 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 11 14.231 1.851 0.688 0.665 1.000 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 15 8.751 1.675 0.297 0.592 0.929 0.571 CB 1.061 15 residues pruned to eliminate duplicates Z: 10 9.929 1.764 0.626 0.667 0.889 0.889 N 1.113 10 residues pruned to eliminate duplicates Z: 11 11.726 1.816 0.644 0.695 0.900 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 15 12.158 1.765 0.364 0.740 0.929 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 13 9.699 1.799 0.416 0.795 0.833 0.500 CB 1.018 13 residues pruned to eliminate duplicates Z: 12 9.213 1.669 0.638 0.709 0.727 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 16 11.773 1.764 0.506 0.687 0.867 0.667 CB 1.112 16 residues pruned to eliminate duplicates Z: 7 4.303 1.518 0.726 0.296 0.833 0.167 O 1.011 Z: 14 9.076 1.651 0.834 0.813 0.692 0.385 CB 0.915 21 residues pruned to eliminate duplicates Z: 16 11.954 1.556 0.878 0.799 0.933 0.400 CB 0.871 16 residues pruned to eliminate duplicates Z: 9 7.934 1.768 0.301 0.550 0.875 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 9 7.234 1.722 0.316 0.511 1.000 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 7.638 1.721 0.307 0.705 1.000 0.833 CB 1.150 8 residues pruned to eliminate duplicates Z: 7 7.523 1.722 0.140 0.852 1.000 0.667 CB 1.157 6 residues pruned to eliminate duplicates Z: 13 7.661 1.580 0.099 0.802 0.917 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 13 8.312 1.662 0.327 0.685 0.833 0.417 CB 1.101 13 residues pruned to eliminate duplicates Z: 12 7.311 1.624 0.108 0.725 0.909 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 14 9.108 1.665 0.379 0.700 0.923 0.692 CB 0.993 14 residues pruned to eliminate duplicates Z: 12 9.264 1.648 0.180 0.843 0.909 0.636 CB 1.177 12 residues pruned to eliminate duplicates Z: 9 3.979 1.449 0.476 0.302 0.750 0.250 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 3.497 1.656 -0.067 0.466 0.750 0.500 CB 1.105 10 residues pruned to eliminate duplicates Z: 12 13.829 2.057 0.280 0.753 1.000 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 11.316 1.988 0.637 0.477 0.909 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 16 8.218 1.907 0.288 0.528 0.800 0.533 CB 1.050 16 residues pruned to eliminate duplicates Z: 10 10.166 2.034 0.406 0.537 0.889 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 11 10.767 1.845 0.568 0.598 0.900 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 11 10.958 1.987 0.664 0.669 0.800 0.800 CB 1.121 11 residues pruned to eliminate duplicates Z: 17 19.629 2.058 0.541 0.792 1.000 0.750 CB 1.198 17 residues pruned to eliminate duplicates Z: 21 12.855 1.865 0.592 0.497 0.850 0.450 CB 1.143 21 residues pruned to eliminate duplicates Z: 17 25.194 2.067 0.793 0.827 0.938 0.875 CB 1.366 17 residues pruned to eliminate duplicates Z: 18 21.233 1.921 0.794 0.706 0.941 0.706 CB 1.316 18 residues pruned to eliminate duplicates Z: 17 17.127 1.990 0.775 0.742 0.750 0.688 CB 1.301 17 residues pruned to eliminate duplicates Z: 18 22.656 2.086 0.785 0.770 0.882 0.647 CB 1.317 20 residues pruned to eliminate duplicates Z: 18 19.323 2.053 0.731 0.778 0.882 0.765 CB 1.169 18 residues pruned to eliminate duplicates Z: 20 19.605 1.931 0.628 0.688 0.895 0.684 CB 1.346 20 residues pruned to eliminate duplicates Z: 26 17.685 1.920 0.575 0.656 0.800 0.320 CB 1.265 26 residues pruned to eliminate duplicates Z: 27 23.446 2.072 0.493 0.610 1.000 0.731 CB 1.339 27 residues pruned to eliminate duplicates Z: 28 22.143 1.957 0.572 0.667 0.963 0.815 CB 1.233 28 residues pruned to eliminate duplicates Z: 29 23.114 1.950 0.571 0.655 0.964 0.643 CB 1.280 34 residues pruned to eliminate duplicates Z: 20 11.931 1.755 0.463 0.619 0.895 0.579 CB 1.065 20 residues pruned to eliminate duplicates Z: 10 11.670 1.942 0.656 0.355 0.889 0.556 CB 1.591 11 residues pruned to eliminate duplicates Z: 26 23.487 2.036 0.781 0.646 0.840 0.720 CB 1.346 26 residues pruned to eliminate duplicates Z: 29 23.191 2.014 0.670 0.540 0.929 0.464 CB 1.350 29 residues pruned to eliminate duplicates Z: 8 9.121 1.917 0.813 0.337 0.857 0.286 CB 1.383 8 residues pruned to eliminate duplicates Z: 29 19.948 1.980 0.653 0.541 0.857 0.571 CB 1.291 29 residues pruned to eliminate duplicates Z: 8 7.537 1.958 0.478 0.308 1.000 0.429 CB 1.218 8 residues pruned to eliminate duplicates Z: 15 10.551 1.858 0.482 0.317 0.929 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 9.990 1.930 1.011 0.589 0.857 0.714 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 8.022 1.939 0.591 0.283 0.857 0.286 CB 1.464 8 residues pruned to eliminate duplicates Z: 14 14.914 1.970 0.876 0.500 0.769 0.385 CB 1.455 14 residues pruned to eliminate duplicates Z: 8 14.509 1.996 1.230 0.706 0.857 0.714 CB 1.193 8 residues pruned to eliminate duplicates Z: 19 17.220 1.989 0.743 0.578 0.833 0.500 CB 1.303 19 residues pruned to eliminate duplicates Z: 30 18.422 1.970 0.884 0.383 0.897 0.517 CB 1.165 30 residues pruned to eliminate duplicates Z: 15 17.519 1.990 0.927 0.659 0.929 0.571 CB 1.135 15 residues pruned to eliminate duplicates Z: 11 8.277 1.844 0.715 0.654 0.900 0.700 CB 0.797 11 residues pruned to eliminate duplicates Z: 17 16.510 2.066 1.162 0.623 0.938 0.750 CB 0.878 17 residues pruned to eliminate duplicates Z: 11 8.403 1.811 0.863 0.589 0.800 0.600 CB 0.904 11 residues pruned to eliminate duplicates Z: 30 20.385 2.020 0.737 0.513 0.862 0.483 CB 1.235 30 residues pruned to eliminate duplicates Z: 26 15.955 1.992 0.731 0.423 0.840 0.680 CB 1.194 26 residues pruned to eliminate duplicates Z: 20 14.204 2.012 0.592 0.565 0.895 0.737 CB 1.068 20 residues pruned to eliminate duplicates Z: 16 13.730 2.017 1.083 0.587 0.867 0.667 CB 0.896 16 residues pruned to eliminate duplicates Z: 17 15.242 2.037 0.743 0.645 0.938 0.625 CB 1.000 17 residues pruned to eliminate duplicates Z: 20 15.989 2.017 0.765 0.559 0.895 0.526 CB 1.088 20 residues pruned to eliminate duplicates Z: 19 14.779 2.007 0.778 0.385 1.000 0.611 CB 1.103 19 residues pruned to eliminate duplicates Z: 21 11.770 1.922 0.454 0.338 0.800 0.300 CB 1.405 20 residues pruned to eliminate duplicates Z: 6 4.119 1.731 0.666 0.168 0.800 0.400 CB 1.196 6 residues pruned to eliminate duplicates Z: 34 24.449 2.028 0.775 0.511 0.939 0.576 CB 1.244 34 residues pruned to eliminate duplicates Z: 7 8.250 1.626 0.630 0.487 1.000 0.500 N 1.287 7 residues pruned to eliminate duplicates Z: 10 13.358 2.122 0.528 0.357 1.000 0.889 CB 1.602 10 residues pruned to eliminate duplicates Z: 39 19.498 1.974 0.594 0.414 0.895 0.553 CB 1.229 37 residues pruned to eliminate duplicates Z: 6 3.129 1.417 0.557 0.290 0.800 0.200 CB 1.003 6 residues pruned to eliminate duplicates Z: 47 18.853 1.968 0.654 0.377 0.826 0.478 CB 1.179 47 residues pruned to eliminate duplicates Z: 17 8.369 2.010 0.240 0.207 0.875 0.375 CB 1.357 17 residues pruned to eliminate duplicates Z: 19 4.419 1.871 0.073 0.211 0.722 0.333 CB 1.011 19 residues pruned to eliminate duplicates Z: 7 6.256 2.003 0.360 0.403 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 16 6.450 1.914 0.209 0.295 0.800 0.533 CB 1.131 16 residues pruned to eliminate duplicates Z: 26 12.851 1.996 0.518 0.322 0.880 0.560 CB 1.173 26 residues pruned to eliminate duplicates Z: 16 8.506 1.990 0.258 0.300 0.800 0.333 CB 1.370 16 residues pruned to eliminate duplicates Z: 19 8.366 1.960 0.211 0.261 0.833 0.389 CB 1.311 17 residues pruned to eliminate duplicates Z: 9 8.179 1.754 0.532 0.428 0.875 0.375 CB 1.324 9 residues pruned to eliminate duplicates Z: 6 7.701 1.734 0.370 0.695 0.800 0.600 CA 1.516 5 residues pruned to eliminate duplicates Z: 6 6.658 1.727 0.146 0.680 0.800 0.800 CA 1.594 6 residues pruned to eliminate duplicates Z: 19 8.740 1.885 0.161 0.339 0.778 0.500 CB 1.442 18 residues pruned to eliminate duplicates Z: 6 4.474 1.647 0.403 0.584 0.600 0.200 O 1.331 6 residues pruned to eliminate duplicates Z: 46 18.613 1.954 0.593 0.362 0.867 0.489 CB 1.193 46 residues pruned to eliminate duplicates Z: 7 3.754 1.905 0.368 0.153 0.667 0.500 CB 1.352 5 residues pruned to eliminate duplicates Z: 8 6.061 1.541 0.248 0.776 1.000 0.714 CB 0.934 Z: 6 3.946 1.544 -0.075 0.802 1.000 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 9 3.042 1.376 0.373 0.571 0.750 0.500 N 0.709 9 residues pruned to eliminate duplicates Z: 7 4.621 1.495 0.099 0.644 0.833 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 5.478 1.512 0.469 0.580 0.875 0.375 CB 0.923 9 residues pruned to eliminate duplicates Z: 8 5.771 1.576 0.460 0.761 1.000 0.571 CB 0.752 8 residues pruned to eliminate duplicates Z: 7 11.923 2.091 0.174 0.712 1.000 0.833 CB 1.636 7 residues pruned to eliminate duplicates Z: 7 11.734 2.316 0.067 0.658 1.000 0.833 N 1.674 7 residues pruned to eliminate duplicates Z: 7 10.524 1.931 0.652 0.794 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 7.441 1.991 0.447 0.520 0.778 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 8 10.233 2.079 0.444 0.568 0.857 0.714 N 1.407 8 residues pruned to eliminate duplicates Z: 14 17.147 2.144 0.618 0.557 0.923 0.538 CB 1.405 14 residues pruned to eliminate duplicates Z: 9 6.544 1.993 0.538 0.452 0.750 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 13 21.488 1.974 0.704 0.735 1.000 0.833 CB 1.493 13 residues pruned to eliminate duplicates Z: 14 18.266 2.119 0.601 0.576 0.923 0.769 CB 1.504 14 residues pruned to eliminate duplicates Z: 14 22.155 2.067 0.619 0.673 1.000 0.538 CB 1.564 14 residues pruned to eliminate duplicates Z: 8 11.015 1.905 0.332 0.743 0.857 0.714 N 1.539 8 residues pruned to eliminate duplicates Z: 13 20.147 2.186 0.596 0.639 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 11 15.436 2.019 0.980 0.704 0.900 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 15 21.363 2.067 0.932 0.721 0.857 0.786 CB 1.367 16 residues pruned to eliminate duplicates Z: 12 13.355 1.835 0.880 0.821 0.818 0.818 CB 1.080 12 residues pruned to eliminate duplicates Z: 7 14.989 2.024 1.121 0.729 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 18 14.153 1.958 0.514 0.563 0.882 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 17 23.639 2.038 0.873 0.678 1.000 0.750 CB 1.314 17 residues pruned to eliminate duplicates Z: 9 7.626 1.589 0.444 0.827 1.000 0.750 N 0.886 17 residues pruned to eliminate duplicates Z: 9 7.285 1.622 0.396 0.788 1.000 0.500 N 0.883 9 residues pruned to eliminate duplicates Z: 8 3.913 1.488 0.201 0.569 0.857 0.286 N 0.904 6 residues pruned to eliminate duplicates Z: 9 7.576 1.555 0.589 0.829 0.875 0.625 N 0.932 9 residues pruned to eliminate duplicates Z: 17 12.083 1.863 0.518 0.519 0.812 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 19 10.852 1.819 0.429 0.561 0.833 0.611 CB 1.113 19 residues pruned to eliminate duplicates Z: 23 10.825 1.776 0.435 0.505 0.864 0.545 CB 1.043 25 residues pruned to eliminate duplicates Z: 11 7.170 1.655 0.413 0.645 0.800 0.400 CB 1.059 10 residues pruned to eliminate duplicates Z: 20 13.149 1.690 0.481 0.732 0.842 0.684 CB 1.162 20 residues pruned to eliminate duplicates Z: 8 10.732 1.964 0.360 0.723 1.000 0.714 CB 1.242 8 residues pruned to eliminate duplicates Z: 10 14.266 2.065 0.529 0.682 1.000 1.000 CB 1.274 10 residues pruned to eliminate duplicates Z: 12 8.704 1.955 0.345 0.530 0.909 0.545 CB 1.067 12 residues pruned to eliminate duplicates Z: 18 9.781 1.807 0.391 0.479 0.824 0.529 CB 1.171 18 residues pruned to eliminate duplicates Z: 18 14.994 1.860 0.532 0.655 0.824 0.765 CB 1.342 18 residues pruned to eliminate duplicates Z: 12 9.936 2.022 0.429 0.542 0.909 0.909 CB 1.094 12 residues pruned to eliminate duplicates Z: 18 19.096 1.934 0.695 0.726 1.000 0.765 CB 1.153 16 residues pruned to eliminate duplicates Z: 12 21.315 1.929 0.693 0.835 1.000 0.818 CB 1.474 14 residues pruned to eliminate duplicates Z: 12 16.999 1.961 0.627 0.907 1.000 1.000 CB 1.142 12 residues pruned to eliminate duplicates Z: 24 13.874 1.815 0.651 0.539 0.826 0.652 CB 1.125 24 residues pruned to eliminate duplicates Z: 23 18.211 1.849 0.544 0.659 0.955 0.727 CB 1.229 23 residues pruned to eliminate duplicates 6 1.539 1.752 0.578 0.484 0.800 0.600 CB 0.316 ? Z: 21 11.763 1.802 0.554 0.488 0.750 0.300 CB 1.267 21 residues pruned to eliminate duplicates Z: 7 3.733 1.779 0.002 0.342 0.833 0.500 CB 1.218 13 residues pruned to eliminate duplicates Z: 10 7.585 1.483 0.355 0.796 0.778 0.556 O 1.248 10 residues pruned to eliminate duplicates Z: 12 5.741 1.586 0.203 0.541 0.727 0.545 CB 1.198 12 residues pruned to eliminate duplicates Z: 10 9.088 1.736 0.159 0.645 1.000 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 8.010 1.645 0.266 0.562 0.900 0.500 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 7.783 1.477 0.241 0.751 0.889 0.667 CA 1.272 11 residues pruned to eliminate duplicates Z: 9 9.087 1.608 0.378 0.753 0.875 0.500 CA 1.321 9 residues pruned to eliminate duplicates Z: 15 8.866 1.472 0.322 0.688 0.929 0.500 CB 1.104 10 residues pruned to eliminate duplicates Z: 12 11.531 1.552 0.625 0.675 1.000 0.818 CB 1.173 15 residues pruned to eliminate duplicates Z: 13 9.049 1.436 0.455 0.757 0.917 0.750 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 8.258 1.721 0.427 0.575 0.818 0.636 CB 1.153 16 residues pruned to eliminate duplicates Z: 10 11.797 1.509 0.570 0.812 1.000 0.444 N 1.265 10 residues pruned to eliminate duplicates Z: 7 2.864 1.541 0.669 0.527 0.500 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 26 13.408 1.682 0.615 0.476 0.840 0.480 CB 1.205 16 residues pruned to eliminate duplicates Z: 9 7.013 1.465 0.686 0.699 0.750 0.375 N 1.116 9 residues pruned to eliminate duplicates Z: 18 10.310 1.652 0.566 0.520 0.824 0.412 N 1.151 18 residues pruned to eliminate duplicates Z: 10 5.575 1.407 0.588 0.589 1.000 0.556 N 0.764 9 residues pruned to eliminate duplicates Z: 13 11.220 1.595 0.660 0.705 0.833 0.417 N 1.218 15 residues pruned to eliminate duplicates Z: 8 4.707 1.411 0.559 0.426 1.000 0.286 CA 0.873 8 residues pruned to eliminate duplicates Z: 11 10.309 1.863 0.406 0.560 1.000 0.500 CB 1.174 21 residues pruned to eliminate duplicates Z: 8 7.585 1.571 0.802 0.800 1.000 0.286 CB 0.779 5 residues pruned to eliminate duplicates Z: 8 9.445 1.838 0.800 0.883 1.000 0.571 CB 0.780 8 residues pruned to eliminate duplicates Z: 10 6.503 1.809 0.309 0.675 1.000 0.889 CB 0.779 10 residues pruned to eliminate duplicates Z: 11 7.900 1.834 0.182 0.599 1.000 0.700 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 4.109 1.784 0.204 0.528 1.000 0.500 CB 0.589 11 residues pruned to eliminate duplicates Z: 12 5.165 1.806 0.213 0.482 0.909 0.455 CB 0.796 12 residues pruned to eliminate duplicates Z: 6 4.448 1.930 0.281 0.593 1.000 0.800 CB 0.736 6 residues pruned to eliminate duplicates Z: 16 10.241 1.977 0.469 0.537 0.867 0.733 CB 1.013 16 residues pruned to eliminate duplicates Z: 19 10.682 1.922 0.330 0.510 0.944 0.611 CB 1.032 19 residues pruned to eliminate duplicates Z: 17 10.875 2.110 0.279 0.499 1.000 0.688 CB 1.008 17 residues pruned to eliminate duplicates Z: 23 13.227 1.987 0.500 0.550 1.000 0.682 CB 0.900 23 residues pruned to eliminate duplicates Z: 16 11.810 1.995 0.462 0.511 1.000 0.733 CB 1.034 16 residues pruned to eliminate duplicates Z: 25 13.153 1.962 0.324 0.533 1.000 0.750 CB 1.000 25 residues pruned to eliminate duplicates Z: 20 13.348 1.941 0.468 0.554 1.000 0.579 CB 1.020 20 residues pruned to eliminate duplicates Z: 15 12.168 2.053 0.380 0.566 1.000 0.857 CB 1.078 15 residues pruned to eliminate duplicates Z: 21 10.122 1.896 0.272 0.570 0.900 0.700 CB 0.975 21 residues pruned to eliminate duplicates Z: 18 15.283 2.110 0.608 0.519 1.000 0.647 CB 1.072 18 residues pruned to eliminate duplicates Z: 18 13.043 2.046 0.461 0.530 1.000 0.765 CB 1.028 18 residues pruned to eliminate duplicates Z: 17 11.402 2.103 0.576 0.455 1.000 0.750 CB 0.901 17 residues pruned to eliminate duplicates Z: 19 14.331 2.060 0.664 0.539 0.944 0.722 CB 1.004 19 residues pruned to eliminate duplicates Z: 19 11.720 1.978 0.593 0.424 0.889 0.556 CB 1.067 19 residues pruned to eliminate duplicates Z: 38 14.577 1.993 0.352 0.384 0.865 0.486 CB 1.163 38 residues pruned to eliminate duplicates Z: 22 16.182 2.023 0.530 0.503 0.905 0.714 CB 1.258 22 residues pruned to eliminate duplicates Z: 30 14.763 1.964 0.512 0.398 0.828 0.586 CB 1.242 30 residues pruned to eliminate duplicates Z: 7 2.908 1.775 0.127 0.391 0.667 0.333 CB 0.999 Z: 26 23.123 2.030 0.416 0.781 0.920 0.800 CB 1.365 26 residues pruned to eliminate duplicates Z: 15 7.218 2.025 0.226 0.480 0.786 0.429 CB 1.008 15 residues pruned to eliminate duplicates Z: 23 15.236 1.935 0.682 0.545 0.727 0.636 CB 1.313 23 residues pruned to eliminate duplicates Z: 23 16.832 2.016 0.457 0.570 0.864 0.591 CB 1.322 30 residues pruned to eliminate duplicates Z: 26 16.110 2.020 0.457 0.462 0.800 0.560 CB 1.423 26 residues pruned to eliminate duplicates Z: 18 18.211 2.070 0.535 0.608 0.824 0.706 CB 1.522 18 residues pruned to eliminate duplicates Z: 24 13.088 1.994 0.334 0.582 0.826 0.652 CB 1.148 24 residues pruned to eliminate duplicates Z: 15 14.160 1.935 0.566 0.491 0.929 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 18 20.686 2.064 0.737 0.615 0.882 0.471 CB 1.422 18 residues pruned to eliminate duplicates Z: 17 15.884 1.958 0.752 0.647 0.812 0.562 CB 1.242 17 residues pruned to eliminate duplicates Z: 23 15.236 1.943 0.421 0.600 0.864 0.636 CB 1.238 23 residues pruned to eliminate duplicates Z: 22 23.412 2.155 0.628 0.654 0.905 0.667 CB 1.395 22 residues pruned to eliminate duplicates Z: 23 20.140 2.067 0.651 0.659 0.864 0.682 CB 1.257 23 residues pruned to eliminate duplicates Z: 22 25.559 2.115 0.854 0.667 0.952 0.619 CB 1.279 22 residues pruned to eliminate duplicates Z: 23 26.307 2.122 0.829 0.673 0.909 0.591 CB 1.355 23 residues pruned to eliminate duplicates Z: 23 23.641 2.100 0.834 0.702 0.909 0.591 CB 1.198 23 residues pruned to eliminate duplicates Z: 12 14.561 1.922 0.992 0.597 0.818 0.455 CB 1.277 12 residues pruned to eliminate duplicates Z: 15 18.345 1.984 0.747 0.710 0.929 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 23 12.729 1.962 0.496 0.468 0.773 0.545 CB 1.236 23 residues pruned to eliminate duplicates Z: 18 16.018 1.810 0.814 0.676 0.941 0.765 CB 1.070 18 residues pruned to eliminate duplicates Z: 13 14.987 1.991 0.955 0.777 0.833 0.583 CB 1.044 13 residues pruned to eliminate duplicates Z: 20 15.927 2.049 0.439 0.718 0.789 0.737 CB 1.289 20 residues pruned to eliminate duplicates Z: 13 15.626 1.966 0.704 0.679 0.833 0.750 CB 1.370 13 residues pruned to eliminate duplicates Z: 13 19.513 1.963 0.859 0.890 0.917 0.833 CB 1.212 13 residues pruned to eliminate duplicates Z: 12 21.793 2.023 0.960 0.862 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 5.414 1.506 0.653 0.451 1.000 0.600 O 1.023 7 residues pruned to eliminate duplicates Z: 7 5.988 1.356 0.346 0.783 1.000 0.833 N 1.044 Z: 6 4.300 1.464 0.818 0.414 0.800 0.400 N 0.989 Z: 6 2.268 1.276 0.570 0.400 0.800 0.400 N 0.703 6 residues pruned to eliminate duplicates 501 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 8 F: 14 G: 6 H: 6 I: 7 J: 10 K: 7 L: 9 M: 8 N: 19 O: 9 P: 10 Q: 33 R: 27 S: 10 T: 37 U: 14 V: 9 W: 28 X: 50 Y: 8 Z: 8 Z: 16 Z: 23 Z: 10 Z: 25 Z: 52 Z: 6 Z: 6 CC for partial structure against native data = 25.14 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.727, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.726, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.718, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3176 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: 13 18.381 1.888 0.693 0.874 0.917 0.833 CB 1.319 B: 6 14.666 2.203 0.420 0.863 1.000 0.800 CB 1.538 C: 21 29.104 1.980 0.664 0.879 0.950 0.750 CB 1.508 D: 11 12.488 1.807 0.916 0.846 1.000 0.700 CB 0.847 9 residues pruned to eliminate duplicates E: 36 25.883 2.030 0.680 0.525 0.971 0.543 CB 1.288 F: 24 29.151 2.132 0.593 0.728 1.000 0.739 CB 1.457 25 residues pruned to eliminate duplicates G: 7 15.350 2.035 0.471 0.784 1.000 0.500 CB 1.630 6 residues pruned to eliminate duplicates H: 17 18.575 1.900 0.759 0.799 0.812 0.438 N 1.316 15 residues pruned to eliminate duplicates I: 12 15.237 1.832 0.475 0.907 0.909 0.727 CB 1.329 J: 26 21.949 1.828 0.560 0.805 0.880 0.640 CB 1.341 21 residues pruned to eliminate duplicates K: 8 16.880 2.254 0.480 0.611 1.000 0.714 CB 1.722 7 residues pruned to eliminate duplicates L: 7 13.472 1.750 0.629 0.817 1.000 0.833 CA 1.465 M: 7 13.369 2.053 0.217 0.839 1.000 0.833 CB 1.631 7 residues pruned to eliminate duplicates N: 36 22.416 2.059 0.412 0.522 0.886 0.600 CB 1.440 36 residues pruned to eliminate duplicates O: 11 17.046 1.870 0.708 0.830 1.000 0.600 CB 1.269 P: 22 11.747 1.815 0.376 0.513 0.810 0.476 CB 1.253 Q: 11 8.932 2.081 0.524 0.405 0.900 0.500 CB 1.093 R: 8 6.264 1.780 0.222 0.406 0.857 0.429 CB 1.401 7 residues pruned to eliminate duplicates S: 17 24.843 2.030 0.568 0.855 1.000 0.812 CB 1.440 11 residues pruned to eliminate duplicates T: 16 28.216 2.069 0.799 0.842 1.000 0.667 CB 1.458 16 residues pruned to eliminate duplicates U: 23 26.018 1.955 0.448 0.890 0.955 0.818 CB 1.477 23 residues pruned to eliminate duplicates V: 8 14.159 1.737 1.014 0.835 1.000 0.714 CB 1.146 8 residues pruned to eliminate duplicates W: 19 25.474 1.867 0.771 0.895 0.944 0.778 CB 1.378 19 residues pruned to eliminate duplicates X: 10 11.982 1.863 0.447 0.840 1.000 0.889 CB 1.106 Y: 17 18.224 1.955 0.381 0.682 1.000 0.750 CB 1.428 23 residues pruned to eliminate duplicates Z: 7 7.373 1.779 0.129 0.626 1.000 0.833 O 1.332 Z: 8 7.454 1.784 0.490 0.365 1.000 0.714 CB 1.225 Z: 11 12.805 1.782 0.612 0.881 1.000 0.900 CB 1.021 Z: 11 17.257 1.946 0.877 0.884 1.000 0.900 CB 1.080 Z: 18 29.017 2.043 0.721 0.826 0.941 0.824 CB 1.604 18 residues pruned to eliminate duplicates Z: 8 20.506 2.056 0.849 0.871 1.000 0.857 CA 1.487 Z: 12 9.364 1.882 0.471 0.813 0.909 0.636 CB 0.855 12 residues pruned to eliminate duplicates Z: 13 18.045 1.898 0.553 0.850 1.000 0.750 CA 1.310 13 residues pruned to eliminate duplicates Z: 6 2.127 1.435 0.619 0.553 0.800 0.600 CB 0.486 Z: 11 10.730 1.895 0.384 0.806 0.900 0.600 CB 1.101 11 residues pruned to eliminate duplicates Z: 21 7.975 1.837 0.195 0.502 1.000 0.600 CB 0.811 Z: 14 17.277 1.943 0.441 0.862 0.923 0.692 CB 1.362 Z: 15 11.470 1.944 0.202 0.614 0.857 0.571 CB 1.374 15 residues pruned to eliminate duplicates Z: 18 21.532 1.899 0.510 0.895 1.000 0.706 CB 1.305 18 residues pruned to eliminate duplicates Z: 22 17.929 2.038 0.778 0.443 0.905 0.429 CB 1.265 22 residues pruned to eliminate duplicates Z: 10 10.693 1.847 0.542 0.616 0.889 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 17.090 2.125 0.971 0.701 1.000 0.667 CB 1.132 11 residues pruned to eliminate duplicates Z: 6 7.371 1.870 0.163 0.804 1.000 0.800 CB 1.163 Z: 7 6.351 1.898 -0.087 0.486 1.000 0.500 CB 1.518 6 residues pruned to eliminate duplicates Z: 7 8.775 1.866 0.674 0.465 0.833 0.167 CB 1.427 7 residues pruned to eliminate duplicates Z: 7 3.797 1.530 0.365 0.692 0.667 0.667 CB 0.934 Z: 7 4.707 1.958 0.051 0.304 0.833 0.500 CB 1.395 Z: 8 3.615 1.447 0.320 0.357 0.857 0.571 CB 0.974 Z: 18 9.145 1.798 0.763 0.365 0.706 0.529 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 2.776 1.779 -0.166 0.358 0.800 0.400 CB 1.218 Z: 11 7.599 1.672 0.912 0.297 0.800 0.500 CB 1.179 Z: 22 31.158 1.965 0.739 0.860 1.000 0.619 CB 1.463 22 residues pruned to eliminate duplicates Z: 10 17.468 1.960 0.676 0.770 0.889 0.556 CA 1.570 10 residues pruned to eliminate duplicates Z: 13 22.154 2.064 0.601 0.877 1.000 0.833 CB 1.406 13 residues pruned to eliminate duplicates Z: 21 22.574 2.011 0.439 0.870 0.850 0.800 CA 1.498 21 residues pruned to eliminate duplicates Z: 9 6.729 1.790 -0.067 0.898 1.000 1.000 CB 1.019 9 residues pruned to eliminate duplicates Z: 12 14.225 1.779 0.603 0.655 0.909 0.636 N 1.431 12 residues pruned to eliminate duplicates Z: 16 10.218 1.898 0.330 0.483 0.933 0.533 CB 1.139 16 residues pruned to eliminate duplicates Z: 8 6.492 1.952 0.556 0.292 0.714 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 4.153 1.651 0.015 0.440 0.750 0.500 CB 1.244 10 residues pruned to eliminate duplicates Z: 12 14.883 1.878 0.671 0.773 0.909 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 15 10.841 1.892 0.499 0.664 1.000 0.786 CB 0.878 19 residues pruned to eliminate duplicates Z: 24 18.760 2.063 0.568 0.671 0.913 0.696 CB 1.131 24 residues pruned to eliminate duplicates Z: 12 6.433 1.795 0.130 0.836 0.909 0.909 CB 0.787 12 residues pruned to eliminate duplicates Z: 9 14.729 1.940 0.846 0.897 1.000 0.875 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 12.600 1.987 0.498 0.781 1.000 1.000 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 5.198 1.862 0.242 0.425 0.800 0.600 CB 1.357 Z: 22 30.545 1.940 0.867 0.861 0.952 0.619 CA 1.419 22 residues pruned to eliminate duplicates Z: 28 21.644 2.068 0.589 0.616 0.926 0.556 CB 1.227 28 residues pruned to eliminate duplicates Z: 13 9.727 1.802 0.630 0.501 0.833 0.500 CB 1.146 Z: 19 8.925 1.688 0.458 0.462 0.833 0.611 CB 1.066 Z: 20 19.022 1.947 0.439 0.610 0.947 0.789 CB 1.481 19 residues pruned to eliminate duplicates Z: 16 27.532 2.163 0.437 0.898 1.000 0.867 CB 1.636 16 residues pruned to eliminate duplicates Z: 10 13.114 1.968 0.505 0.799 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 22 9.522 1.919 0.067 0.500 0.905 0.571 CB 1.122 40 residues pruned to eliminate duplicates Z: 15 15.202 1.825 0.349 0.810 1.000 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 12 16.090 1.866 0.792 0.780 0.909 0.818 CB 1.246 12 residues pruned to eliminate duplicates Z: 7 4.397 1.841 0.316 0.377 0.833 0.167 CB 1.014 Z: 12 6.507 1.879 0.358 0.855 0.909 0.727 CB 0.625 Z: 7 6.012 1.393 0.939 0.637 0.833 0.333 CB 0.959 Z: 13 4.799 1.535 0.625 0.310 0.917 0.250 N 0.748 Z: 22 19.586 1.845 0.694 0.758 0.810 0.381 CB 1.343 22 residues pruned to eliminate duplicates Z: 15 10.693 1.883 0.513 0.449 0.929 0.643 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 15.095 1.666 0.841 0.828 1.000 0.875 CA 1.310 8 residues pruned to eliminate duplicates Z: 8 3.878 1.418 0.656 0.409 0.714 0.429 N 0.962 Z: 6 9.857 1.859 0.442 0.807 1.000 0.600 N 1.258 6 residues pruned to eliminate duplicates Z: 8 9.192 1.740 0.458 0.670 0.857 0.857 CB 1.365 9 residues pruned to eliminate duplicates Z: 22 7.855 1.794 0.351 0.566 0.619 0.381 CB 1.072 Z: 6 5.322 1.986 0.059 0.793 1.000 0.800 CB 0.876 Z: 12 8.809 1.719 0.284 0.804 0.818 0.727 CB 1.128 12 residues pruned to eliminate duplicates Z: 10 9.550 1.674 0.620 0.868 1.000 0.889 CB 0.858 Z: 9 6.503 1.680 0.921 0.345 0.875 0.375 CB 0.964 Z: 8 9.370 1.941 0.303 0.825 0.857 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 10 8.362 1.654 0.559 0.395 0.889 0.556 CB 1.358 Z: 6 5.673 1.799 0.249 0.632 0.800 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 12 13.575 2.074 0.708 0.684 0.909 0.636 CB 1.073 10 residues pruned to eliminate duplicates Z: 8 6.611 1.650 0.418 0.738 1.000 0.857 CB 0.862 Z: 11 9.889 1.697 0.451 0.577 0.900 0.400 N 1.310 8 residues pruned to eliminate duplicates Z: 14 16.530 1.866 0.860 0.832 0.692 0.615 N 1.433 14 residues pruned to eliminate duplicates Z: 22 36.629 2.083 0.844 0.904 1.000 0.905 CB 1.481 23 residues pruned to eliminate duplicates Z: 18 21.643 2.009 0.247 0.904 0.941 0.882 CB 1.586 16 residues pruned to eliminate duplicates Z: 6 3.077 1.832 0.014 0.489 0.800 0.600 CB 0.937 Z: 12 17.387 1.813 0.657 0.904 1.000 0.909 CB 1.242 12 residues pruned to eliminate duplicates Z: 9 14.459 1.901 0.761 0.625 0.875 0.750 CA 1.551 Z: 12 12.120 1.673 0.710 0.817 0.818 0.818 CB 1.186 13 residues pruned to eliminate duplicates Z: 9 7.933 1.479 0.655 0.698 0.750 0.500 CB 1.276 Z: 10 4.376 1.649 -0.064 0.461 0.889 0.444 N 1.106 10 residues pruned to eliminate duplicates Z: 6 9.890 1.570 0.866 0.843 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 4.978 1.543 0.917 0.483 0.600 0.600 CB 1.277 Z: 7 5.044 1.837 -0.049 0.553 1.000 0.833 CB 1.120 7 residues pruned to eliminate duplicates Z: 11 8.462 2.042 0.583 0.472 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 18 22.755 1.876 0.546 0.910 1.000 0.824 CB 1.350 18 residues pruned to eliminate duplicates Z: 17 16.714 2.017 0.478 0.792 1.000 0.688 CB 1.084 17 residues pruned to eliminate duplicates Z: 12 14.136 1.855 0.255 0.845 1.000 0.818 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 13.405 1.858 0.453 0.880 1.000 0.833 CB 1.038 Z: 11 10.191 1.772 0.896 0.862 0.900 0.700 CB 0.782 12 residues pruned to eliminate duplicates Z: 9 10.874 1.780 0.496 0.666 1.000 0.875 CB 1.238 9 residues pruned to eliminate duplicates Z: 14 17.465 1.802 0.531 0.827 1.000 0.923 CB 1.323 11 residues pruned to eliminate duplicates Z: 8 7.048 1.754 0.374 0.496 0.857 0.571 CB 1.295 Z: 11 16.676 1.927 0.336 0.899 1.000 1.000 CB 1.464 13 residues pruned to eliminate duplicates Z: 24 32.167 1.961 0.832 0.896 1.000 0.826 CB 1.338 24 residues pruned to eliminate duplicates Z: 9 8.774 1.793 0.968 0.896 1.000 0.875 CB 0.630 Z: 7 5.206 1.765 0.797 0.851 1.000 0.833 CB 0.496 Z: 11 8.457 1.572 0.714 0.666 0.900 0.600 CB 0.946 Z: 16 6.676 1.737 0.563 0.452 0.867 0.467 CB 0.770 16 residues pruned to eliminate duplicates Z: 9 3.869 1.789 0.443 0.330 0.625 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 18 16.046 1.938 0.328 0.663 0.941 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 12 7.893 1.965 0.119 0.564 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 17 8.121 1.722 0.290 0.496 0.750 0.500 CB 1.224 17 residues pruned to eliminate duplicates Z: 8 4.437 1.635 0.005 0.409 1.000 0.571 CB 1.123 Z: 12 6.394 1.529 0.630 0.390 0.727 0.364 N 1.195 5 residues pruned to eliminate duplicates Z: 14 5.895 1.682 -0.018 0.557 0.846 0.538 CB 1.107 8 residues pruned to eliminate duplicates Z: 24 15.692 2.004 0.688 0.580 0.913 0.609 CB 0.981 20 residues pruned to eliminate duplicates Z: 8 5.770 1.626 0.432 0.365 0.857 0.286 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 12.469 1.969 0.547 0.547 0.889 0.667 CB 1.466 10 residues pruned to eliminate duplicates Z: 13 12.395 1.801 0.578 0.878 0.917 0.917 CB 0.996 13 residues pruned to eliminate duplicates Z: 6 6.181 1.881 -0.116 0.810 1.000 0.800 CB 1.269 Z: 12 5.736 1.814 0.404 0.850 0.818 0.727 CB 0.615 19 residues pruned to eliminate duplicates Z: 8 3.838 1.773 0.136 0.319 0.714 0.286 CB 1.232 Z: 6 3.186 1.384 0.400 0.458 0.800 0.600 N 0.959 Z: 10 10.927 1.732 0.438 0.793 1.000 0.889 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 5.594 1.500 0.426 0.329 0.800 0.600 CB 1.247 Z: 18 12.810 1.755 0.263 0.623 0.882 0.588 CB 1.413 18 residues pruned to eliminate duplicates Z: 14 18.387 1.972 0.734 0.878 0.923 0.769 CB 1.172 14 residues pruned to eliminate duplicates Z: 7 2.619 1.646 0.151 0.264 0.667 0.333 O 1.108 Z: 6 2.013 1.565 0.317 0.295 0.800 0.400 CB 0.687 Z: 7 3.478 1.459 0.158 0.363 0.833 0.833 O 1.169 Z: 9 5.554 1.489 0.213 0.692 0.875 0.625 CB 1.042 Z: 7 9.102 1.646 0.328 0.783 1.000 0.833 C 1.325 7 residues pruned to eliminate duplicates Z: 11 9.880 1.864 0.575 0.503 0.800 0.800 CB 1.327 11 residues pruned to eliminate duplicates Z: 16 7.322 1.767 0.154 0.438 0.867 0.467 CB 1.140 Z: 7 6.480 1.685 0.072 0.688 0.833 0.500 O 1.479 7 residues pruned to eliminate duplicates Z: 6 2.872 1.684 0.338 0.400 0.800 0.600 CB 0.791 Z: 12 10.248 1.357 0.633 0.789 1.000 0.727 N 1.082 9 residues pruned to eliminate duplicates Z: 10 3.953 1.708 -0.047 0.363 0.889 0.444 CB 1.055 10 residues pruned to eliminate duplicates Z: 8 3.580 1.275 0.489 0.829 0.857 0.714 CB 0.626 8 residues pruned to eliminate duplicates Z: 7 7.199 1.510 0.498 0.667 1.000 0.500 N 1.113 8 residues pruned to eliminate duplicates Z: 16 32.538 2.141 0.721 0.914 1.000 0.933 CB 1.612 18 residues pruned to eliminate duplicates Z: 25 16.435 1.942 0.860 0.571 0.958 0.583 CB 0.905 24 residues pruned to eliminate duplicates Z: 13 10.613 1.967 0.909 0.436 0.833 0.500 CB 1.046 13 residues pruned to eliminate duplicates 6 1.598 1.500 0.515 0.602 0.800 0.800 CB 0.357 ? Z: 7 18.781 2.083 0.724 0.786 1.000 0.500 CB 1.661 13 residues pruned to eliminate duplicates Z: 22 30.052 1.974 0.672 0.819 1.000 0.429 CB 1.507 22 residues pruned to eliminate duplicates Z: 6 2.652 1.731 0.058 0.280 0.800 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 8 4.507 1.431 0.273 0.436 1.000 0.714 N 0.999 Z: 6 3.003 1.082 0.284 0.790 1.000 0.600 N 0.749 Z: 16 10.758 1.725 0.624 0.382 0.933 0.467 CB 1.204 10 residues pruned to eliminate duplicates Z: 14 15.492 1.805 0.533 0.812 0.923 0.846 CB 1.282 14 residues pruned to eliminate duplicates Z: 17 19.017 1.936 0.558 0.700 0.938 0.812 CB 1.401 17 residues pruned to eliminate duplicates Z: 12 14.886 1.908 0.454 0.558 1.000 0.727 CB 1.530 12 residues pruned to eliminate duplicates Z: 8 5.976 1.581 0.279 0.812 0.857 0.571 N 0.993 Z: 9 8.724 1.442 0.617 0.832 1.000 0.500 CB 0.993 Z: 6 3.420 1.509 0.694 0.433 0.600 0.400 O 1.069 Z: 16 14.379 1.938 0.235 0.621 0.933 0.733 CB 1.483 16 residues pruned to eliminate duplicates Z: 10 5.106 1.855 0.225 0.836 0.889 0.889 CB 0.631 9 residues pruned to eliminate duplicates Z: 9 2.546 1.315 -0.229 0.423 0.875 0.375 N 1.100 Z: 6 4.963 1.438 0.303 0.609 1.000 0.800 N 1.068 Z: 19 8.476 1.836 0.175 0.442 0.833 0.611 CB 1.180 19 residues pruned to eliminate duplicates Z: 6 4.777 1.823 0.293 0.747 0.800 0.800 CB 0.909 Z: 10 13.514 1.815 0.550 0.601 1.000 0.556 N 1.454 10 residues pruned to eliminate duplicates Z: 6 3.160 1.588 0.187 0.469 0.600 0.600 N 1.290 6 residues pruned to eliminate duplicates Z: 6 6.118 1.865 -0.089 0.662 1.000 0.400 CB 1.386 6 residues pruned to eliminate duplicates Z: 10 5.295 1.684 0.329 0.511 0.778 0.556 CB 1.004 10 residues pruned to eliminate duplicates Z: 8 5.042 1.475 0.404 0.536 0.857 0.429 CB 1.036 Z: 8 2.527 1.563 0.395 0.385 0.857 0.429 CB 0.577 Z: 9 3.589 1.406 0.507 0.472 0.750 0.625 CB 0.821 Z: 6 6.079 1.417 0.406 0.789 1.000 0.600 CB 1.059 Z: 6 3.842 1.796 0.443 0.340 0.800 0.600 CB 0.986 4 residues pruned to eliminate duplicates Z: 9 9.100 1.903 0.730 0.886 1.000 0.875 CB 0.705 9 residues pruned to eliminate duplicates Z: 6 4.068 2.043 0.197 0.480 0.800 0.600 CB 0.949 6 residues pruned to eliminate duplicates Z: 6 2.760 1.578 0.235 0.194 0.800 0.400 N 1.141 Z: 10 15.294 1.898 0.890 0.775 0.778 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 19 11.070 1.760 0.391 0.471 0.889 0.611 CB 1.234 19 residues pruned to eliminate duplicates Z: 6 7.547 1.653 0.344 0.798 0.800 0.600 O 1.462 Z: 7 8.772 1.691 0.514 0.857 1.000 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 10 13.895 1.791 0.523 0.885 1.000 0.889 CB 1.226 11 residues pruned to eliminate duplicates Z: 17 5.387 1.455 0.642 0.345 0.812 0.438 CB 0.821 10 residues pruned to eliminate duplicates Z: 7 5.242 1.522 0.272 0.783 0.833 0.500 N 1.034 2 residues pruned to eliminate duplicates Z: 15 9.960 1.820 0.683 0.728 0.857 0.714 CB 0.826 9 residues pruned to eliminate duplicates Z: 6 2.714 1.763 0.312 0.278 0.600 0.400 CB 1.123 Z: 9 8.305 1.784 0.160 0.677 0.875 0.625 CB 1.378 11 residues pruned to eliminate duplicates Z: 7 2.910 1.357 0.378 0.381 0.833 0.667 O 0.866 Z: 10 8.230 1.442 0.211 0.821 1.000 0.889 O 1.188 9 residues pruned to eliminate duplicates 6 1.510 1.739 0.114 0.384 0.600 0.400 CB 0.657 ? Z: 7 2.373 1.396 0.752 0.234 0.500 0.167 N 1.079 6 1.813 1.252 0.421 0.355 0.600 0.400 N 0.888 ? Z: 10 5.934 1.687 0.495 0.429 0.889 0.556 CB 0.949 Z: 14 17.872 1.852 0.640 0.805 1.000 0.615 CB 1.250 14 residues pruned to eliminate duplicates Z: 6 3.029 1.255 0.601 0.636 0.800 0.800 C 0.742 Z: 6 2.958 1.452 0.482 0.447 0.600 0.400 CB 1.083 Z: 9 3.403 1.891 0.159 0.625 0.875 0.625 CB 0.558 9 residues pruned to eliminate duplicates Z: 8 4.292 1.622 0.346 0.391 0.857 0.571 CB 0.974 6 1.567 1.249 0.590 0.277 0.600 0.400 CB 0.757 ? Z: 8 3.040 1.541 0.089 0.273 0.714 0.571 CB 1.240 Z: 9 4.866 1.477 0.578 0.675 0.750 0.625 CB 0.837 Z: 7 6.637 1.646 0.940 0.428 0.833 0.500 C 1.097 Z: 18 11.480 1.758 0.237 0.517 0.941 0.471 CB 1.338 34 residues pruned to eliminate duplicates Z: 7 2.947 2.010 0.541 0.190 0.500 0.333 CB 1.126 Z: 9 6.833 1.388 0.479 0.860 1.000 0.750 CB 0.865 7 1.858 1.377 0.126 0.240 0.667 0.167 CB 0.991 ? Z: 22 12.003 1.832 0.617 0.444 0.857 0.429 CB 1.092 18 residues pruned to eliminate duplicates Z: 6 2.231 1.376 0.626 0.352 0.800 0.400 N 0.655 Z: 12 8.190 1.754 0.440 0.430 0.818 0.636 CB 1.286 6 1.475 1.349 0.098 0.453 0.800 0.400 O 0.584 ? Z: 7 4.221 1.571 0.577 0.469 1.000 0.500 CB 0.718 5 residues pruned to eliminate duplicates Z: 6 3.843 1.593 0.131 0.775 1.000 0.600 CB 0.748 Z: 8 3.989 1.427 0.533 0.611 0.857 0.429 CB 0.723 Z: 8 2.132 1.355 0.670 0.316 0.714 0.429 N 0.611 Z: 6 5.612 1.323 0.659 0.746 0.800 0.400 O 1.148 Z: 18 13.919 1.897 0.425 0.748 0.941 0.765 CB 1.063 22 residues pruned to eliminate duplicates Z: 11 6.392 1.763 0.347 0.311 0.900 0.600 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 6.858 1.734 0.547 0.503 0.750 0.375 CB 1.202 9 residues pruned to eliminate duplicates Z: 6 4.072 1.562 0.721 0.299 0.800 0.600 N 1.060 Z: 11 8.844 1.624 0.334 0.840 0.900 0.800 CB 1.071 Z: 7 5.835 1.699 0.181 0.524 1.000 0.833 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 2.357 1.296 0.438 0.569 0.600 0.600 N 0.881 6 residues pruned to eliminate duplicates Z: 7 6.314 1.662 0.319 0.553 0.833 0.500 CB 1.340 Z: 10 6.466 1.428 0.681 0.478 0.778 0.556 CB 1.182 Z: 19 6.583 1.681 0.394 0.364 0.722 0.333 CB 1.061 19 residues pruned to eliminate duplicates Z: 12 3.851 1.495 0.493 0.308 0.727 0.545 CB 0.885 12 residues pruned to eliminate duplicates Z: 7 5.186 1.790 0.033 0.476 1.000 0.667 CB 1.173 13 residues pruned to eliminate duplicates Z: 6 4.477 1.812 0.158 0.530 0.800 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 15 3.895 1.700 0.869 0.140 0.500 0.214 CB 1.024 Z: 8 2.408 1.332 0.646 0.294 0.714 0.286 CB 0.733 Z: 6 2.439 1.563 -0.048 0.290 0.800 0.400 CB 1.160 Z: 12 6.414 1.693 0.838 0.332 0.636 0.455 N 1.174 12 residues pruned to eliminate duplicates Z: 8 2.536 1.361 0.547 0.344 0.571 0.286 N 0.945 Z: 7 6.259 1.368 0.840 0.497 1.000 0.500 CB 1.018 Z: 10 2.651 1.521 0.136 0.402 0.556 0.444 CB 1.021 Z: 8 3.078 1.757 0.251 0.213 0.714 0.429 CB 1.039 Z: 8 4.878 1.438 0.255 0.750 1.000 0.571 N 0.817 Z: 9 4.930 1.416 0.193 0.664 0.750 0.625 CB 1.182 15 residues pruned to eliminate duplicates Z: 24 28.309 1.951 0.649 0.831 0.913 0.652 CA 1.509 26 residues pruned to eliminate duplicates Z: 8 3.364 1.633 0.344 0.448 0.714 0.571 CB 0.856 6 1.397 1.190 0.801 0.452 0.800 0.400 CB 0.383 ? Z: 11 7.979 1.618 0.442 0.494 0.900 0.400 CB 1.208 Z: 11 3.785 1.648 0.298 0.264 0.700 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 10 4.854 1.511 0.761 0.333 0.778 0.556 CB 0.939 10 residues pruned to eliminate duplicates Z: 6 13.773 1.915 0.577 0.811 1.000 0.800 CB 1.556 6 residues pruned to eliminate duplicates Z: 19 19.653 1.836 0.789 0.837 0.833 0.611 CB 1.265 19 residues pruned to eliminate duplicates 6 1.832 1.442 0.423 0.100 0.800 0.400 N 0.832 ? Z: 8 14.174 1.768 1.117 0.698 0.857 0.571 N 1.394 Z: 20 8.292 1.717 0.297 0.354 0.895 0.632 CB 1.118 16 residues pruned to eliminate duplicates Z: 11 10.802 1.807 0.548 0.535 0.900 0.600 O 1.311 9 residues pruned to eliminate duplicates Z: 15 13.319 1.744 0.835 0.689 0.857 0.571 N 1.091 15 residues pruned to eliminate duplicates Z: 10 5.750 1.856 0.446 0.354 0.667 0.444 CB 1.255 11 residues pruned to eliminate duplicates 7 1.514 1.502 -0.183 0.232 0.667 0.500 O 1.033 ? Z: 9 9.790 1.830 0.106 0.786 1.000 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 8 2.885 1.577 0.166 0.446 0.857 0.143 CB 0.731 Z: 6 2.076 1.453 0.296 0.438 0.600 0.400 C 0.877 Z: 6 3.005 1.655 0.637 0.477 0.600 0.400 CB 0.846 Z: 6 3.217 1.474 0.316 0.418 0.600 0.400 CA 1.347 6 residues pruned to eliminate duplicates Z: 11 8.265 1.640 0.004 0.810 1.000 0.900 CB 1.212 14 residues pruned to eliminate duplicates Z: 6 3.915 1.166 1.303 0.526 0.800 0.400 CB 0.794 6 0.966 1.332 0.037 0.348 0.600 0.600 CB 0.615 ? Z: 6 4.655 1.716 0.698 0.659 1.000 0.400 CB 0.616 Z: 10 5.373 1.542 0.440 0.378 0.778 0.667 O 1.181 10 residues pruned to eliminate duplicates 7 1.846 1.102 0.427 0.374 0.667 0.667 C 0.823 ? Z: 8 3.569 1.304 0.172 0.282 1.000 0.286 C 1.128 Z: 6 3.008 1.133 0.719 0.510 0.800 0.400 CB 0.854 Z: 8 6.264 1.858 -0.016 0.498 0.857 0.857 N 1.513 8 residues pruned to eliminate duplicates Z: 15 8.944 1.488 0.645 0.833 0.714 0.571 CB 1.026 9 residues pruned to eliminate duplicates Z: 11 13.661 1.852 0.920 0.718 0.800 0.600 CA 1.246 11 residues pruned to eliminate duplicates Z: 9 4.876 1.808 0.904 0.800 0.875 0.750 CB 0.440 9 residues pruned to eliminate duplicates Z: 9 4.216 1.654 0.168 0.360 0.875 0.500 CB 1.026 Z: 10 14.262 1.885 0.783 0.514 0.889 0.667 CB 1.569 10 residues pruned to eliminate duplicates Z: 10 4.710 1.858 0.718 0.279 0.556 0.333 CB 1.136 Z: 15 14.751 1.893 0.680 0.771 0.857 0.429 CB 1.138 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.981 1.747 0.640 0.673 1.000 0.500 CA 1.091 7 residues pruned to eliminate duplicates Z: 7 8.649 1.725 0.671 0.644 0.833 0.667 CA 1.285 7 residues pruned to eliminate duplicates Z: 9 9.343 1.654 0.650 0.639 0.875 0.500 CA 1.214 9 residues pruned to eliminate duplicates Z: 8 7.406 1.590 0.468 0.683 0.857 0.571 CA 1.182 7 residues pruned to eliminate duplicates Z: 6 8.297 1.792 0.547 0.668 0.800 0.400 CA 1.432 8 residues pruned to eliminate duplicates Z: 6 4.212 1.663 0.728 0.201 0.800 0.200 CB 1.169 Z: 11 19.707 1.884 0.611 0.843 1.000 0.700 CB 1.529 11 residues pruned to eliminate duplicates Z: 12 13.831 1.816 0.357 0.843 1.000 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 13.140 1.956 0.408 0.703 0.900 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 12.858 1.897 0.484 0.693 0.900 0.700 CB 1.346 11 residues pruned to eliminate duplicates Z: 16 14.281 1.720 0.572 0.666 0.867 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 13 11.520 1.758 0.570 0.619 0.833 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 10 13.751 1.876 0.621 0.817 0.889 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 16.971 1.805 0.582 0.804 0.929 0.786 CB 1.312 15 residues pruned to eliminate duplicates Z: 14 17.050 1.837 0.513 0.831 1.000 0.769 CB 1.278 14 residues pruned to eliminate duplicates Z: 17 17.211 1.720 0.556 0.694 0.938 0.875 CB 1.437 17 residues pruned to eliminate duplicates Z: 16 14.241 1.726 0.489 0.713 0.933 0.867 CB 1.263 16 residues pruned to eliminate duplicates Z: 6 3.075 1.400 1.005 0.289 0.600 0.200 CB 1.035 6 residues pruned to eliminate duplicates Z: 8 4.827 1.278 0.519 0.542 1.000 0.429 N 0.902 8 residues pruned to eliminate duplicates Z: 6 7.436 1.534 0.486 0.733 1.000 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 5.567 1.541 0.628 0.595 0.800 0.200 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 3.582 1.398 0.450 0.542 0.714 0.429 CB 0.897 7 residues pruned to eliminate duplicates Z: 6 6.515 1.850 0.120 0.788 0.800 0.800 CA 1.365 7 residues pruned to eliminate duplicates Z: 7 5.502 1.601 0.329 0.671 0.833 0.667 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 6.388 1.523 0.560 0.653 0.750 0.417 CB 0.897 13 residues pruned to eliminate duplicates Z: 18 11.703 1.777 0.476 0.535 0.941 0.588 CB 1.111 28 residues pruned to eliminate duplicates Z: 8 10.823 1.709 0.854 0.851 0.857 0.857 CB 1.115 8 residues pruned to eliminate duplicates Z: 19 8.481 1.813 0.467 0.490 0.833 0.667 CB 0.911 19 residues pruned to eliminate duplicates Z: 19 12.435 1.819 0.760 0.624 0.944 0.667 CB 0.862 19 residues pruned to eliminate duplicates Z: 9 6.169 1.728 0.319 0.478 0.875 0.625 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 6.176 1.379 0.891 0.327 1.000 0.429 CB 1.083 Z: 9 4.490 1.387 0.374 0.800 1.000 0.500 CB 0.640 Z: 6 4.913 1.651 0.074 0.861 1.000 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 7 5.476 1.738 0.285 0.810 0.833 0.833 CB 0.917 9 residues pruned to eliminate duplicates Z: 8 7.002 1.658 0.262 0.747 1.000 0.714 CB 1.014 7 residues pruned to eliminate duplicates Z: 6 4.388 1.633 0.152 0.869 1.000 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 10 4.490 1.659 0.653 0.502 0.667 0.556 CB 0.817 6 residues pruned to eliminate duplicates Z: 20 14.865 1.667 0.374 0.704 0.947 0.526 CB 1.304 19 residues pruned to eliminate duplicates Z: 6 4.523 1.663 0.789 0.660 0.800 0.400 CB 0.732 6 residues pruned to eliminate duplicates Z: 10 10.838 1.738 0.366 0.664 0.889 0.556 CB 1.471 10 residues pruned to eliminate duplicates Z: 18 13.341 1.715 0.471 0.662 0.824 0.529 CB 1.341 18 residues pruned to eliminate duplicates Z: 9 10.840 1.806 0.745 0.598 0.875 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 10 11.382 1.699 0.449 0.660 1.000 0.556 CB 1.329 10 residues pruned to eliminate duplicates Z: 20 15.678 1.734 0.466 0.598 0.947 0.579 CB 1.360 20 residues pruned to eliminate duplicates Z: 18 12.942 1.772 0.196 0.661 0.941 0.647 CB 1.356 18 residues pruned to eliminate duplicates Z: 20 13.606 1.707 0.210 0.601 1.000 0.474 CB 1.372 20 residues pruned to eliminate duplicates Z: 19 13.081 1.717 0.259 0.589 0.944 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 8 8.315 1.826 0.415 0.567 0.857 0.429 CB 1.330 8 residues pruned to eliminate duplicates Z: 18 12.932 1.767 0.435 0.535 0.882 0.529 CB 1.355 19 residues pruned to eliminate duplicates Z: 6 2.976 1.561 0.067 0.594 0.600 0.400 CB 1.218 Z: 9 7.486 1.487 0.391 0.682 1.000 0.500 N 1.083 6 residues pruned to eliminate duplicates Z: 7 3.676 1.441 -0.157 0.642 0.833 0.667 C 1.298 7 residues pruned to eliminate duplicates Z: 6 3.522 1.549 0.090 0.426 0.800 0.400 N 1.259 Z: 6 4.786 1.675 0.108 0.869 1.000 1.000 CB 0.842 6 residues pruned to eliminate duplicates Z: 10 6.952 1.555 0.148 0.824 1.000 0.889 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 6.714 1.526 0.426 0.751 1.000 0.667 CB 0.822 9 residues pruned to eliminate duplicates Z: 9 6.745 1.475 0.545 0.708 0.875 0.750 CB 0.990 9 residues pruned to eliminate duplicates Z: 11 7.100 1.838 0.516 0.282 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 3.453 1.759 0.400 0.229 0.778 0.444 CB 0.824 10 residues pruned to eliminate duplicates Z: 9 5.281 1.923 0.267 0.426 0.750 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 14 15.110 1.899 0.420 0.821 0.923 0.769 CB 1.275 14 residues pruned to eliminate duplicates Z: 18 15.621 1.941 0.662 0.628 0.882 0.412 CB 1.180 18 residues pruned to eliminate duplicates Z: 33 21.058 1.940 0.547 0.598 0.875 0.625 CB 1.291 32 residues pruned to eliminate duplicates Z: 13 16.941 2.008 0.540 0.841 0.917 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 20 17.684 1.960 0.631 0.591 0.895 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 16 16.059 1.968 0.467 0.657 1.000 0.667 CB 1.242 16 residues pruned to eliminate duplicates Z: 11 8.294 1.949 0.446 0.437 0.800 0.500 CB 1.242 11 residues pruned to eliminate duplicates Z: 24 15.400 1.923 0.582 0.441 0.913 0.609 CB 1.228 24 residues pruned to eliminate duplicates Z: 16 10.397 1.958 0.395 0.526 0.800 0.467 CB 1.197 16 residues pruned to eliminate duplicates Z: 29 12.628 1.951 0.202 0.590 0.893 0.643 CB 1.045 29 residues pruned to eliminate duplicates Z: 15 14.151 1.890 0.825 0.430 0.929 0.429 CB 1.268 15 residues pruned to eliminate duplicates Z: 26 20.071 1.974 0.491 0.574 0.880 0.680 CB 1.443 26 residues pruned to eliminate duplicates Z: 25 22.571 1.973 0.548 0.591 0.958 0.708 CB 1.442 24 residues pruned to eliminate duplicates Z: 6 6.894 1.488 0.894 0.595 1.000 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 17 15.447 1.963 0.364 0.677 0.875 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 21 14.525 1.852 0.451 0.553 0.850 0.700 CB 1.351 21 residues pruned to eliminate duplicates Z: 15 17.814 2.021 0.442 0.697 0.929 0.786 CB 1.469 15 residues pruned to eliminate duplicates Z: 19 15.344 1.921 0.352 0.606 0.944 0.667 CB 1.332 19 residues pruned to eliminate duplicates Z: 7 7.588 1.619 0.505 0.853 1.000 0.500 CB 0.940 4 residues pruned to eliminate duplicates Z: 6 8.319 1.585 0.517 0.773 1.000 0.400 O 1.216 6 residues pruned to eliminate duplicates Z: 12 8.668 1.454 0.586 0.837 0.909 0.727 CB 0.932 12 residues pruned to eliminate duplicates Z: 8 6.556 1.518 0.401 0.603 1.000 0.286 N 1.057 8 residues pruned to eliminate duplicates Z: 6 8.305 1.531 0.559 0.783 1.000 0.800 O 1.213 6 residues pruned to eliminate duplicates Z: 11 7.486 1.629 0.330 0.797 1.000 0.700 CB 0.843 11 residues pruned to eliminate duplicates Z: 7 4.884 1.687 0.573 0.504 0.667 0.333 CB 1.122 7 residues pruned to eliminate duplicates Z: 12 4.666 1.620 0.184 0.371 0.818 0.364 CB 1.030 6 residues pruned to eliminate duplicates Z: 7 6.284 1.730 0.306 0.609 1.000 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 14 9.632 1.715 0.471 0.750 0.846 0.692 CB 1.001 17 residues pruned to eliminate duplicates Z: 12 9.379 1.669 0.593 0.899 1.000 0.727 CB 0.760 12 residues pruned to eliminate duplicates Z: 17 7.379 1.543 0.410 0.511 0.750 0.375 CB 1.117 12 residues pruned to eliminate duplicates Z: 18 8.603 1.661 0.420 0.669 0.824 0.471 CB 0.919 18 residues pruned to eliminate duplicates Z: 22 11.208 1.573 0.466 0.822 0.952 0.619 CB 0.842 20 residues pruned to eliminate duplicates Z: 10 6.479 1.610 0.574 0.807 1.000 0.778 CB 0.652 10 residues pruned to eliminate duplicates Z: 6 6.167 1.713 1.163 0.654 0.800 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 11 4.463 1.556 0.588 0.368 0.700 0.300 CB 0.941 11 residues pruned to eliminate duplicates Z: 6 2.135 1.462 0.378 0.386 0.600 0.400 N 0.891 Z: 9 12.904 1.836 0.570 0.863 1.000 0.625 CA 1.161 9 residues pruned to eliminate duplicates Z: 10 15.141 2.001 0.587 0.532 1.000 0.444 CB 1.540 10 residues pruned to eliminate duplicates Z: 11 9.990 1.953 0.469 0.419 0.900 0.300 CB 1.331 9 residues pruned to eliminate duplicates Z: 7 15.481 2.095 0.436 0.835 1.000 0.667 CA 1.574 7 residues pruned to eliminate duplicates Z: 16 8.393 1.641 0.427 0.422 0.800 0.467 CB 1.255 16 residues pruned to eliminate duplicates Z: 10 13.845 1.914 0.562 0.662 0.889 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 15.167 1.971 0.429 0.641 1.000 0.556 CB 1.574 8 residues pruned to eliminate duplicates Z: 10 8.589 1.880 0.185 0.871 0.889 0.889 CB 1.055 10 residues pruned to eliminate duplicates Z: 16 9.345 1.880 0.190 0.559 0.867 0.733 CB 1.175 16 residues pruned to eliminate duplicates Z: 17 7.756 1.801 0.250 0.588 0.812 0.688 CB 0.975 17 residues pruned to eliminate duplicates Z: 15 11.343 1.852 0.419 0.633 0.929 0.643 CB 1.096 15 residues pruned to eliminate duplicates Z: 7 9.831 1.898 0.458 0.823 1.000 0.833 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 10.779 1.853 0.598 0.855 1.000 0.833 CB 1.096 7 residues pruned to eliminate duplicates Z: 11 10.169 1.844 0.575 0.544 0.800 0.400 CB 1.325 8 residues pruned to eliminate duplicates Z: 7 9.659 1.858 0.547 0.792 0.833 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 7.454 1.938 0.632 0.576 0.750 0.375 CB 1.033 9 residues pruned to eliminate duplicates Z: 12 7.192 1.871 0.503 0.704 0.727 0.545 CB 0.880 12 residues pruned to eliminate duplicates Z: 23 13.560 1.816 0.526 0.477 0.864 0.318 CB 1.237 24 residues pruned to eliminate duplicates Z: 12 8.225 1.761 0.503 0.583 0.909 0.727 CB 0.951 12 residues pruned to eliminate duplicates Z: 21 15.668 1.836 0.856 0.467 0.750 0.400 CA 1.419 21 residues pruned to eliminate duplicates Z: 23 14.548 1.840 0.661 0.481 0.909 0.500 CB 1.138 23 residues pruned to eliminate duplicates Z: 14 6.787 1.738 0.658 0.445 0.769 0.231 CB 0.899 14 residues pruned to eliminate duplicates Z: 12 9.010 1.727 0.564 0.607 0.727 0.455 N 1.250 12 residues pruned to eliminate duplicates Z: 15 6.859 1.762 0.728 0.328 0.571 0.286 CA 1.273 15 residues pruned to eliminate duplicates Z: 15 17.979 1.971 0.880 0.754 0.714 0.429 N 1.448 15 residues pruned to eliminate duplicates Z: 13 12.031 1.907 0.550 0.616 0.750 0.417 CB 1.404 13 residues pruned to eliminate duplicates Z: 8 9.000 1.747 0.857 0.633 0.714 0.429 N 1.296 8 residues pruned to eliminate duplicates Z: 27 20.209 1.953 0.433 0.687 0.846 0.577 CB 1.411 27 residues pruned to eliminate duplicates Z: 16 22.472 1.998 0.828 0.802 0.867 0.600 N 1.408 16 residues pruned to eliminate duplicates Z: 18 20.159 1.988 0.730 0.773 0.824 0.471 N 1.357 18 residues pruned to eliminate duplicates Z: 16 17.581 1.818 0.977 0.729 0.800 0.533 N 1.284 16 residues pruned to eliminate duplicates Z: 12 8.774 1.710 0.753 0.547 0.727 0.455 N 1.159 12 residues pruned to eliminate duplicates Z: 24 24.566 1.973 0.564 0.795 0.870 0.565 CA 1.475 24 residues pruned to eliminate duplicates Z: 34 17.752 1.858 0.595 0.657 0.727 0.333 CB 1.239 40 residues pruned to eliminate duplicates Z: 21 22.502 1.952 0.637 0.784 0.900 0.450 N 1.362 21 residues pruned to eliminate duplicates Z: 12 11.011 1.764 0.534 0.582 0.818 0.455 N 1.386 12 residues pruned to eliminate duplicates Z: 16 21.283 2.003 0.560 0.790 0.933 0.533 CA 1.460 16 residues pruned to eliminate duplicates Z: 10 15.155 1.911 0.593 0.507 1.000 0.444 N 1.648 10 residues pruned to eliminate duplicates Z: 23 26.034 1.918 0.918 0.820 0.773 0.500 N 1.479 23 residues pruned to eliminate duplicates Z: 7 13.247 2.011 0.301 0.787 1.000 0.833 CB 1.605 7 residues pruned to eliminate duplicates Z: 11 8.849 1.979 0.546 0.721 0.700 0.500 N 1.070 11 residues pruned to eliminate duplicates Z: 7 5.181 1.651 0.474 0.505 0.667 0.167 N 1.297 7 residues pruned to eliminate duplicates Z: 7 6.261 1.711 0.379 0.724 0.833 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 2.259 1.538 -0.023 0.729 0.714 0.571 N 0.648 8 residues pruned to eliminate duplicates Z: 8 4.888 1.652 0.203 0.659 0.714 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 6 5.956 1.643 0.127 0.833 1.000 0.800 N 1.079 6 residues pruned to eliminate duplicates Z: 10 6.604 1.602 0.256 0.811 0.889 0.667 CB 0.939 10 residues pruned to eliminate duplicates Z: 22 9.035 1.596 0.371 0.498 0.810 0.381 CB 1.116 24 residues pruned to eliminate duplicates Z: 13 10.399 1.477 0.662 0.827 1.000 0.583 CB 0.921 13 residues pruned to eliminate duplicates Z: 12 8.854 1.565 0.543 0.858 1.000 0.545 CB 0.814 12 residues pruned to eliminate duplicates Z: 6 3.666 1.485 0.783 0.309 0.800 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 11 6.618 1.706 0.134 0.529 0.900 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 9 7.911 1.828 0.294 0.514 0.875 0.375 N 1.333 9 residues pruned to eliminate duplicates Z: 9 5.899 1.803 0.127 0.481 0.875 0.375 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 8.199 1.803 0.253 0.630 0.857 0.571 CB 1.417 8 residues pruned to eliminate duplicates Z: 8 8.243 1.744 0.296 0.581 1.000 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 7.238 1.735 0.187 0.554 0.889 0.556 N 1.250 10 residues pruned to eliminate duplicates Z: 9 7.237 1.821 0.170 0.545 0.875 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 12 6.380 1.828 0.677 0.266 0.636 0.182 CB 1.287 12 residues pruned to eliminate duplicates Z: 9 8.966 1.845 0.640 0.635 0.875 0.625 CB 1.055 8 residues pruned to eliminate duplicates Z: 17 27.129 1.960 0.711 0.913 1.000 0.812 CB 1.431 18 residues pruned to eliminate duplicates Z: 16 19.588 2.035 0.347 0.898 1.000 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 27 23.624 2.066 0.643 0.600 0.923 0.692 CB 1.344 27 residues pruned to eliminate duplicates Z: 33 24.530 2.033 0.787 0.528 0.906 0.531 CB 1.281 33 residues pruned to eliminate duplicates Z: 28 22.448 1.993 0.610 0.609 0.926 0.593 CB 1.311 28 residues pruned to eliminate duplicates Z: 16 10.594 1.975 0.433 0.618 0.733 0.600 CB 1.179 16 residues pruned to eliminate duplicates Z: 26 23.639 2.120 0.632 0.641 0.920 0.640 CB 1.302 26 residues pruned to eliminate duplicates Z: 21 19.522 1.970 0.595 0.666 0.950 0.750 CB 1.254 21 residues pruned to eliminate duplicates Z: 32 22.584 2.035 0.722 0.527 0.935 0.581 CB 1.204 32 residues pruned to eliminate duplicates Z: 18 18.945 2.058 0.818 0.752 0.882 0.647 CB 1.111 18 residues pruned to eliminate duplicates Z: 27 23.833 2.114 0.648 0.615 0.923 0.808 CB 1.304 27 residues pruned to eliminate duplicates Z: 31 22.497 2.016 0.573 0.558 0.900 0.667 CB 1.360 31 residues pruned to eliminate duplicates Z: 32 26.076 2.062 0.720 0.552 0.935 0.677 CB 1.342 32 residues pruned to eliminate duplicates Z: 31 23.952 2.084 0.599 0.535 0.900 0.533 CB 1.409 31 residues pruned to eliminate duplicates Z: 31 21.677 2.060 0.591 0.514 0.933 0.633 CB 1.276 31 residues pruned to eliminate duplicates Z: 27 24.024 2.051 0.720 0.617 0.962 0.538 CB 1.243 27 residues pruned to eliminate duplicates Z: 27 22.227 2.093 0.685 0.586 0.923 0.654 CB 1.233 27 residues pruned to eliminate duplicates Z: 15 10.253 2.021 0.501 0.409 0.857 0.643 CB 1.160 15 residues pruned to eliminate duplicates Z: 12 5.765 2.042 0.368 0.136 0.636 0.364 CB 1.536 12 residues pruned to eliminate duplicates Z: 14 10.187 2.051 0.255 0.261 0.923 0.308 CB 1.563 14 residues pruned to eliminate duplicates Z: 14 8.141 2.018 0.506 0.138 0.846 0.308 CB 1.376 14 residues pruned to eliminate duplicates Z: 31 15.768 1.968 0.478 0.418 0.867 0.400 CB 1.244 31 residues pruned to eliminate duplicates Z: 33 19.920 1.985 0.527 0.525 0.812 0.531 CB 1.395 33 residues pruned to eliminate duplicates Z: 14 7.141 1.944 0.338 0.198 0.692 0.308 CB 1.575 14 residues pruned to eliminate duplicates Z: 35 25.115 2.070 0.744 0.555 0.912 0.559 CB 1.240 35 residues pruned to eliminate duplicates Z: 29 22.558 2.120 0.729 0.529 0.857 0.500 CB 1.318 29 residues pruned to eliminate duplicates Z: 42 28.364 2.055 0.782 0.540 0.927 0.561 CB 1.256 42 residues pruned to eliminate duplicates Z: 7 6.839 2.246 0.450 0.375 0.667 0.000 CB 1.470 7 residues pruned to eliminate duplicates Z: 31 14.420 2.037 0.608 0.389 0.800 0.500 CB 1.130 31 residues pruned to eliminate duplicates Z: 10 6.261 2.086 0.714 0.442 0.556 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 35 22.923 2.013 0.900 0.456 0.941 0.559 CB 1.142 35 residues pruned to eliminate duplicates Z: 38 21.019 2.050 0.736 0.414 0.865 0.568 CB 1.228 38 residues pruned to eliminate duplicates Z: 13 16.632 2.050 0.788 0.561 1.000 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 23 15.417 1.923 0.684 0.448 0.773 0.409 CB 1.386 23 residues pruned to eliminate duplicates Z: 44 19.109 1.985 0.669 0.416 0.884 0.535 CB 1.087 44 residues pruned to eliminate duplicates Z: 49 21.979 2.005 0.586 0.431 0.854 0.542 CB 1.254 47 residues pruned to eliminate duplicates Z: 16 19.461 1.936 0.688 0.820 1.000 0.667 CB 1.165 16 residues pruned to eliminate duplicates Z: 24 23.280 2.120 0.989 0.595 0.957 0.696 CB 1.099 24 residues pruned to eliminate duplicates Z: 32 18.449 2.045 0.690 0.512 0.839 0.516 CB 1.130 32 residues pruned to eliminate duplicates Z: 38 23.506 2.070 0.690 0.419 0.946 0.703 CB 1.270 38 residues pruned to eliminate duplicates Z: 25 25.016 2.121 0.835 0.580 0.958 0.583 CB 1.268 25 residues pruned to eliminate duplicates Z: 27 20.638 2.095 0.807 0.574 0.885 0.654 CB 1.126 27 residues pruned to eliminate duplicates Z: 11 15.313 2.156 0.919 0.589 0.900 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 11 14.524 2.159 0.929 0.536 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 11.098 2.127 0.616 0.521 0.889 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 13.451 2.132 0.980 0.455 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 32 23.166 2.082 0.784 0.469 0.935 0.581 CB 1.236 32 residues pruned to eliminate duplicates Z: 35 23.067 2.077 0.756 0.468 0.941 0.647 CB 1.190 35 residues pruned to eliminate duplicates Z: 11 12.160 2.150 0.780 0.561 0.900 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 12 7.518 1.850 0.681 0.320 0.636 0.364 N 1.397 12 residues pruned to eliminate duplicates Z: 27 11.910 1.881 0.499 0.312 0.731 0.346 CB 1.395 27 residues pruned to eliminate duplicates Z: 41 20.747 2.065 0.624 0.456 0.800 0.475 CB 1.279 41 residues pruned to eliminate duplicates Z: 13 8.509 1.920 0.294 0.376 0.833 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 20 9.885 1.885 0.227 0.349 0.895 0.368 CB 1.291 21 residues pruned to eliminate duplicates Z: 9 6.970 1.713 0.330 0.557 1.000 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 21 8.493 1.882 0.119 0.363 0.850 0.400 CB 1.229 26 residues pruned to eliminate duplicates Z: 10 7.759 1.842 0.299 0.439 0.889 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 14 6.269 1.985 0.251 0.281 0.692 0.462 CB 1.295 14 residues pruned to eliminate duplicates Z: 13 7.250 1.865 0.371 0.386 0.667 0.250 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 6.045 1.696 0.276 0.721 0.800 0.800 N 1.279 6 residues pruned to eliminate duplicates Z: 15 9.690 1.868 0.254 0.423 0.857 0.214 CB 1.397 15 residues pruned to eliminate duplicates Z: 21 8.421 1.935 0.195 0.277 0.750 0.350 CB 1.396 21 residues pruned to eliminate duplicates Z: 6 5.108 1.733 0.644 0.208 0.800 0.200 N 1.416 6 residues pruned to eliminate duplicates Z: 14 9.022 1.811 0.515 0.380 0.846 0.385 CB 1.224 13 residues pruned to eliminate duplicates Z: 6 3.171 1.413 0.346 0.374 0.800 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 8 5.219 1.644 0.185 0.633 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 8 5.534 1.528 0.139 0.772 1.000 0.429 O 0.945 8 residues pruned to eliminate duplicates Z: 9 6.311 1.606 0.238 0.805 0.875 0.750 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 4.287 1.513 0.286 0.648 0.857 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 6 15.952 2.486 0.282 0.588 1.000 0.400 N 2.056 6 residues pruned to eliminate duplicates Z: 8 14.370 2.239 0.330 0.636 1.000 0.571 N 1.606 8 residues pruned to eliminate duplicates Z: 8 19.421 2.333 0.658 0.569 1.000 0.714 N 1.775 8 residues pruned to eliminate duplicates Z: 7 18.019 2.154 0.822 0.799 0.833 0.667 CB 1.731 14 residues pruned to eliminate duplicates Z: 7 17.202 2.156 0.653 0.819 0.833 0.833 CB 1.793 7 residues pruned to eliminate duplicates Z: 10 12.305 1.960 0.577 0.621 0.889 0.889 N 1.332 10 residues pruned to eliminate duplicates Z: 12 17.421 2.179 0.751 0.689 0.818 0.727 N 1.415 13 residues pruned to eliminate duplicates Z: 14 21.397 1.814 0.797 0.737 1.000 0.769 N 1.472 14 residues pruned to eliminate duplicates Z: 10 16.078 1.937 0.705 0.822 0.889 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 14 20.701 2.007 0.718 0.670 0.923 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 12 24.210 1.992 0.897 0.675 1.000 0.364 CB 1.643 12 residues pruned to eliminate duplicates Z: 14 19.856 1.970 0.865 0.545 0.923 0.692 CB 1.554 12 residues pruned to eliminate duplicates Z: 10 12.584 1.888 0.328 0.896 1.000 0.889 CB 1.198 10 residues pruned to eliminate duplicates Z: 12 9.472 2.110 0.191 0.615 0.727 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 10 16.139 2.012 0.517 0.765 0.889 0.667 CB 1.567 10 residues pruned to eliminate duplicates Z: 9 14.177 1.935 0.699 0.847 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 19 14.465 1.826 0.811 0.496 0.778 0.444 CB 1.330 19 residues pruned to eliminate duplicates Z: 10 15.541 1.872 0.990 0.805 0.889 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 3.573 1.373 0.400 0.417 1.000 0.429 N 0.766 8 residues pruned to eliminate duplicates Z: 6 3.011 1.540 0.033 0.471 0.800 0.400 N 1.090 5 residues pruned to eliminate duplicates Z: 11 5.919 1.550 0.249 0.791 0.800 0.700 N 0.936 9 residues pruned to eliminate duplicates Z: 10 4.994 1.564 0.149 0.766 0.778 0.556 N 0.941 10 residues pruned to eliminate duplicates Z: 9 4.091 1.455 0.238 0.624 0.750 0.500 N 0.952 9 residues pruned to eliminate duplicates Z: 19 9.970 1.674 0.237 0.700 0.889 0.667 CB 1.064 19 residues pruned to eliminate duplicates Z: 11 5.919 1.533 0.229 0.766 0.800 0.600 N 0.981 11 residues pruned to eliminate duplicates Z: 13 8.000 1.833 0.267 0.376 0.833 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 10 7.430 1.880 0.342 0.454 0.889 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 6.938 1.892 0.557 0.374 0.889 0.444 CB 1.011 10 residues pruned to eliminate duplicates Z: 18 8.526 1.624 0.250 0.671 0.765 0.529 CB 1.138 18 residues pruned to eliminate duplicates Z: 17 13.489 1.822 0.395 0.643 1.000 0.750 CB 1.160 16 residues pruned to eliminate duplicates Z: 11 15.464 1.918 0.529 0.883 1.000 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 9.932 1.900 0.449 0.589 1.000 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 14 11.325 1.937 0.633 0.626 0.846 0.462 CB 1.042 14 residues pruned to eliminate duplicates Z: 16 18.110 1.923 0.719 0.681 1.000 0.800 CB 1.198 15 residues pruned to eliminate duplicates Z: 15 19.486 1.951 0.609 0.727 1.000 0.857 CB 1.352 16 residues pruned to eliminate duplicates Z: 11 16.790 1.945 0.614 0.866 1.000 0.900 CB 1.238 11 residues pruned to eliminate duplicates Z: 22 13.782 1.810 0.464 0.630 0.905 0.619 CB 1.110 22 residues pruned to eliminate duplicates Z: 9 9.587 1.564 0.491 0.767 0.875 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 7 3.521 1.460 0.441 0.328 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 10 6.025 1.655 0.404 0.577 0.667 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 11 7.753 1.556 0.368 0.588 0.900 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 9 8.100 1.588 0.464 0.623 0.875 0.625 CB 1.253 9 residues pruned to eliminate duplicates Z: 12 7.363 1.522 0.462 0.624 0.818 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 7 2.467 1.521 -0.329 0.381 1.000 0.500 CB 1.120 Z: 6 3.752 1.280 0.624 0.313 1.000 0.200 CA 0.992 Z: 14 9.942 1.443 0.539 0.617 1.000 0.385 N 1.112 13 residues pruned to eliminate duplicates Z: 10 6.918 1.546 0.251 0.655 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 7.042 1.791 0.443 0.342 0.667 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 8.193 1.486 0.399 0.689 0.909 0.364 N 1.099 12 residues pruned to eliminate duplicates Z: 12 9.934 1.693 0.548 0.559 0.818 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 18 11.023 1.721 0.398 0.508 0.824 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 10 9.744 1.592 0.747 0.585 0.889 0.333 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 6.770 1.446 0.560 0.705 0.800 0.400 N 0.985 11 residues pruned to eliminate duplicates Z: 24 9.523 1.678 0.479 0.442 0.826 0.217 CB 1.028 25 residues pruned to eliminate duplicates Z: 7 11.011 1.559 1.123 0.728 1.000 0.500 N 1.106 7 residues pruned to eliminate duplicates Z: 13 9.657 1.530 0.740 0.724 0.833 0.417 N 1.027 13 residues pruned to eliminate duplicates Z: 25 11.456 1.666 0.491 0.412 0.875 0.250 CB 1.179 24 residues pruned to eliminate duplicates Z: 13 6.480 1.612 0.429 0.653 0.833 0.583 CB 0.845 6 residues pruned to eliminate duplicates Z: 12 7.725 1.717 0.357 0.654 0.909 0.364 CB 0.953 12 residues pruned to eliminate duplicates Z: 8 4.444 1.630 0.368 0.749 0.857 0.286 CB 0.704 8 residues pruned to eliminate duplicates Z: 8 2.921 1.696 0.243 0.524 0.857 0.286 CB 0.596 8 residues pruned to eliminate duplicates Z: 21 9.352 1.856 0.446 0.471 0.850 0.600 CB 0.944 21 residues pruned to eliminate duplicates Z: 23 10.256 1.780 0.409 0.519 0.909 0.500 CB 0.941 23 residues pruned to eliminate duplicates Z: 11 4.166 1.761 0.390 0.412 0.900 0.600 CB 0.656 11 residues pruned to eliminate duplicates Z: 16 8.749 1.961 0.460 0.560 1.000 0.733 CB 0.744 16 residues pruned to eliminate duplicates Z: 18 10.631 1.954 0.630 0.540 0.941 0.706 CB 0.827 18 residues pruned to eliminate duplicates Z: 14 12.591 2.066 0.620 0.539 1.000 0.846 CB 1.004 14 residues pruned to eliminate duplicates Z: 11 10.994 2.147 0.406 0.589 1.000 0.600 CB 1.057 11 residues pruned to eliminate duplicates Z: 18 8.496 1.915 0.621 0.489 0.882 0.647 CB 0.761 18 residues pruned to eliminate duplicates Z: 12 11.928 2.075 0.467 0.548 0.909 0.636 CB 1.240 12 residues pruned to eliminate duplicates Z: 14 10.543 2.041 0.379 0.513 1.000 0.692 CB 1.026 14 residues pruned to eliminate duplicates Z: 19 8.426 1.939 0.393 0.386 0.722 0.500 CB 1.148 19 residues pruned to eliminate duplicates Z: 10 14.535 2.124 0.500 0.689 1.000 0.778 CB 1.280 10 residues pruned to eliminate duplicates Z: 16 11.709 1.978 0.587 0.538 0.867 0.600 CB 1.071 16 residues pruned to eliminate duplicates Z: 14 10.879 2.003 0.520 0.583 0.923 0.692 CB 0.991 14 residues pruned to eliminate duplicates Z: 14 12.100 1.949 0.585 0.508 0.923 0.615 CB 1.167 14 residues pruned to eliminate duplicates Z: 12 12.152 2.046 0.420 0.586 0.909 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 21 11.963 1.951 0.204 0.506 0.950 0.450 CB 1.191 15 residues pruned to eliminate duplicates Z: 6 4.800 1.603 0.374 0.345 1.000 0.000 CA 1.154 Z: 22 19.647 1.984 0.443 0.693 0.905 0.857 CB 1.387 28 residues pruned to eliminate duplicates Z: 9 4.719 1.825 0.102 0.329 0.750 0.250 N 1.333 Z: 15 14.053 1.760 0.661 0.620 0.857 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 14 9.682 1.752 0.561 0.366 0.846 0.462 CB 1.340 9 residues pruned to eliminate duplicates Z: 14 16.314 1.806 0.405 0.859 0.923 0.769 CB 1.421 30 residues pruned to eliminate duplicates Z: 15 25.036 2.188 0.326 0.922 1.000 1.000 CB 1.623 15 residues pruned to eliminate duplicates Z: 9 12.941 1.919 0.889 0.631 1.000 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 13 16.763 1.829 1.000 0.582 0.917 0.667 N 1.334 13 residues pruned to eliminate duplicates Z: 22 13.278 1.999 0.477 0.507 0.857 0.524 CB 1.137 18 residues pruned to eliminate duplicates Z: 15 34.234 2.210 0.794 0.876 1.000 0.857 CB 1.677 15 residues pruned to eliminate duplicates Z: 16 15.837 1.826 0.773 0.671 0.867 0.600 CB 1.244 16 residues pruned to eliminate duplicates Z: 26 16.954 1.894 0.699 0.502 0.800 0.560 N 1.315 26 residues pruned to eliminate duplicates Z: 29 16.376 1.902 0.504 0.513 0.750 0.429 CB 1.424 29 residues pruned to eliminate duplicates Z: 23 27.701 2.168 0.650 0.662 0.955 0.727 CB 1.488 28 residues pruned to eliminate duplicates Z: 16 29.542 2.148 0.827 0.900 1.000 0.733 CB 1.389 16 residues pruned to eliminate duplicates Z: 21 28.518 1.980 0.830 0.754 1.000 0.700 CB 1.404 21 residues pruned to eliminate duplicates Z: 21 28.890 2.118 0.807 0.677 0.900 0.650 CB 1.593 21 residues pruned to eliminate duplicates Z: 23 16.094 1.948 0.778 0.415 0.864 0.545 CB 1.254 23 residues pruned to eliminate duplicates Z: 11 9.922 2.001 0.658 0.351 0.800 0.300 CB 1.389 11 residues pruned to eliminate duplicates Z: 12 16.518 2.084 0.762 0.788 0.818 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 15 10.937 1.837 0.802 0.574 0.786 0.357 CB 1.046 15 residues pruned to eliminate duplicates Z: 15 17.063 1.904 0.966 0.646 0.857 0.286 CB 1.240 15 residues pruned to eliminate duplicates Z: 9 16.717 1.954 1.154 0.592 0.875 0.250 CB 1.471 9 residues pruned to eliminate duplicates Z: 30 33.159 2.030 0.794 0.728 0.966 0.759 CB 1.425 39 residues pruned to eliminate duplicates Z: 11 16.237 1.958 0.644 0.834 0.900 0.900 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 3.810 1.637 0.473 0.327 0.667 0.556 CB 0.956 Z: 6 3.626 1.370 0.410 0.386 1.000 0.400 N 0.947 Z: 7 5.267 1.397 0.409 0.697 1.000 0.500 CB 0.913 7 residues pruned to eliminate duplicates 505 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 7 D: 6 E: 6 F: 14 G: 8 H: 19 I: 7 J: 18 K: 9 L: 11 M: 33 N: 23 O: 12 P: 38 Q: 26 R: 81 S: 10 T: 9 U: 17 V: 23 W: 26 X: 54 Y: 10 Z: 13 CC for partial structure against native data = 25.50 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.725, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.722, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.720, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3191 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 710 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.363 2.069 0.383 0.791 0.833 0.500 N 1.640 B: 28 21.038 2.089 0.675 0.492 0.926 0.741 CB 1.259 C: 6 5.861 1.979 0.619 0.294 1.000 0.400 CB 1.030 D: 22 26.950 2.016 0.567 0.905 1.000 0.952 CB 1.325 E: 10 12.567 1.969 0.413 0.516 1.000 0.556 N 1.483 7 residues pruned to eliminate duplicates F: 28 15.540 2.113 0.670 0.434 0.778 0.481 CB 1.167 28 residues pruned to eliminate duplicates G: 27 20.632 1.947 0.780 0.692 0.962 0.538 CB 1.019 H: 21 35.012 2.151 0.838 0.874 0.950 0.800 CB 1.516 22 residues pruned to eliminate duplicates I: 17 17.523 2.095 0.600 0.538 0.875 0.562 CB 1.439 17 residues pruned to eliminate duplicates J: 6 12.360 2.153 0.232 0.857 1.000 1.000 CB 1.535 6 residues pruned to eliminate duplicates K: 11 17.972 1.911 0.697 0.892 1.000 0.800 CB 1.259 L: 20 32.974 1.961 0.906 0.856 0.947 0.684 CA 1.576 M: 16 25.042 2.165 0.387 0.872 0.933 0.867 CB 1.682 16 residues pruned to eliminate duplicates N: 14 28.205 2.063 0.708 0.872 1.000 0.923 CB 1.618 14 residues pruned to eliminate duplicates O: 15 14.034 1.977 0.267 0.647 0.929 0.571 CB 1.405 P: 13 17.197 1.913 0.443 0.872 0.917 0.833 CB 1.430 Q: 6 7.695 1.875 0.101 0.597 1.000 0.600 CB 1.519 R: 8 13.653 2.031 0.434 0.812 1.000 0.857 CA 1.351 S: 21 35.284 2.111 0.789 0.921 1.000 1.000 CB 1.471 21 residues pruned to eliminate duplicates T: 7 8.036 1.638 0.352 0.699 1.000 0.500 CB 1.236 U: 15 13.921 1.734 0.455 0.817 0.929 0.857 CB 1.206 V: 14 16.827 1.801 0.617 0.823 0.846 0.769 O 1.432 12 residues pruned to eliminate duplicates W: 11 14.656 1.726 0.856 0.840 1.000 0.600 CB 1.079 10 residues pruned to eliminate duplicates X: 6 12.841 2.018 0.652 0.768 1.000 0.600 N 1.358 6 residues pruned to eliminate duplicates Y: 7 13.317 1.994 0.497 0.845 1.000 1.000 CA 1.354 7 residues pruned to eliminate duplicates Z: 7 6.472 1.879 0.011 0.478 1.000 0.667 CB 1.422 6 residues pruned to eliminate duplicates Z: 17 12.194 1.661 0.524 0.709 0.812 0.625 N 1.226 11 residues pruned to eliminate duplicates Z: 21 31.097 1.948 0.827 0.880 0.900 0.650 CA 1.573 21 residues pruned to eliminate duplicates Z: 7 7.112 1.729 0.474 0.556 0.833 0.667 O 1.294 Z: 14 16.573 1.914 0.417 0.863 1.000 0.769 CB 1.243 13 residues pruned to eliminate duplicates Z: 6 13.168 1.973 0.638 0.864 1.000 0.800 CB 1.337 6 residues pruned to eliminate duplicates Z: 10 13.057 1.900 0.512 0.899 1.000 0.889 CB 1.083 10 residues pruned to eliminate duplicates Z: 16 22.932 2.141 0.278 0.882 0.933 0.933 CB 1.679 16 residues pruned to eliminate duplicates Z: 17 13.224 1.939 0.168 0.652 0.938 0.562 CB 1.352 16 residues pruned to eliminate duplicates Z: 6 4.329 1.872 -0.234 0.834 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 26 25.639 1.791 0.648 0.811 0.920 0.640 CA 1.441 26 residues pruned to eliminate duplicates Z: 24 18.657 1.897 0.569 0.643 0.913 0.826 CB 1.253 23 residues pruned to eliminate duplicates Z: 20 31.110 1.987 0.707 0.887 0.947 0.632 CB 1.601 27 residues pruned to eliminate duplicates Z: 21 27.622 2.096 0.637 0.838 0.900 0.850 CB 1.495 21 residues pruned to eliminate duplicates Z: 8 14.472 2.002 0.543 0.785 1.000 0.857 CA 1.378 8 residues pruned to eliminate duplicates Z: 7 11.134 1.946 0.767 0.715 0.833 0.833 N 1.305 Z: 21 33.453 2.090 0.957 0.907 0.900 0.800 CB 1.445 21 residues pruned to eliminate duplicates Z: 6 6.182 1.961 0.001 0.807 1.000 0.800 CB 1.077 Z: 10 5.041 1.839 0.191 0.340 0.667 0.444 CB 1.369 Z: 19 9.372 1.793 0.342 0.503 0.778 0.667 CB 1.176 Z: 13 13.255 1.484 0.688 0.805 1.000 0.833 N 1.171 Z: 13 8.578 1.802 0.566 0.392 0.750 0.417 CB 1.311 Z: 8 7.594 1.487 1.022 0.761 0.857 0.714 N 0.883 Z: 8 8.897 1.897 0.576 0.557 0.714 0.714 CB 1.490 Z: 6 5.332 1.780 0.373 0.397 0.800 0.600 CB 1.359 Z: 35 21.963 2.084 0.264 0.580 0.912 0.676 CB 1.452 16 residues pruned to eliminate duplicates Z: 11 9.866 1.761 0.585 0.591 0.900 0.700 CB 1.139 Z: 7 9.125 1.752 0.766 0.671 0.833 0.667 CB 1.234 Z: 18 25.426 1.910 0.743 0.923 1.000 0.882 CB 1.302 23 residues pruned to eliminate duplicates Z: 11 14.306 1.871 0.195 0.924 1.000 0.900 CB 1.421 11 residues pruned to eliminate duplicates Z: 20 9.781 1.758 0.518 0.379 0.842 0.474 CB 1.136 Z: 14 23.927 1.864 0.826 0.896 1.000 0.923 CB 1.396 14 residues pruned to eliminate duplicates Z: 9 4.723 1.498 0.315 0.808 0.875 0.625 CB 0.740 Z: 7 6.191 1.904 0.104 0.495 0.833 0.833 CB 1.451 7 residues pruned to eliminate duplicates Z: 9 6.045 1.764 0.518 0.494 0.625 0.375 CA 1.284 9 residues pruned to eliminate duplicates Z: 14 22.349 1.977 0.548 0.854 1.000 0.692 CB 1.495 13 residues pruned to eliminate duplicates Z: 24 17.491 1.670 0.569 0.810 0.826 0.522 CB 1.286 19 residues pruned to eliminate duplicates Z: 11 12.581 1.840 0.393 0.843 0.800 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 21 28.780 2.031 0.530 0.921 1.000 0.850 CB 1.457 21 residues pruned to eliminate duplicates Z: 12 13.847 2.015 0.523 0.530 0.909 0.636 CB 1.453 10 residues pruned to eliminate duplicates Z: 9 3.974 1.810 0.117 0.549 0.875 0.625 CB 0.757 Z: 8 12.783 1.718 0.848 0.820 1.000 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 22 25.491 1.888 0.760 0.824 0.857 0.571 CA 1.474 25 residues pruned to eliminate duplicates Z: 6 6.487 1.898 -0.181 0.653 1.000 0.600 CB 1.618 7 residues pruned to eliminate duplicates Z: 13 9.934 1.833 0.536 0.591 0.833 0.750 CB 1.121 20 residues pruned to eliminate duplicates Z: 16 35.441 2.109 0.902 0.927 1.000 0.733 CB 1.599 16 residues pruned to eliminate duplicates Z: 19 12.659 1.905 0.475 0.533 0.778 0.556 CB 1.321 38 residues pruned to eliminate duplicates Z: 7 5.349 1.613 0.642 0.392 0.667 0.333 N 1.386 Z: 7 3.478 1.557 -0.176 0.497 0.833 0.667 CB 1.332 Z: 8 7.733 1.743 0.571 0.590 0.857 0.571 CB 1.142 Z: 12 6.206 1.825 0.134 0.653 0.909 0.818 CB 0.863 Z: 8 2.818 1.758 -0.090 0.401 0.571 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 9 10.619 1.780 0.534 0.582 0.875 0.750 N 1.453 9 residues pruned to eliminate duplicates Z: 11 9.737 1.901 0.336 0.611 0.900 0.600 CB 1.213 Z: 6 5.638 1.471 1.113 0.637 0.600 0.400 C 1.189 Z: 7 5.088 1.634 0.467 0.358 0.833 0.667 N 1.211 Z: 14 14.545 1.995 0.333 0.707 0.923 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 15 14.197 1.686 0.452 0.842 0.929 0.714 CB 1.244 13 residues pruned to eliminate duplicates Z: 10 9.870 2.031 0.492 0.525 1.000 0.667 CB 1.059 10 residues pruned to eliminate duplicates Z: 17 25.547 1.917 0.691 0.901 0.938 0.812 CB 1.500 17 residues pruned to eliminate duplicates Z: 15 5.885 1.626 0.228 0.375 0.786 0.500 CB 1.146 Z: 6 4.712 1.924 -0.233 0.687 0.800 0.800 N 1.503 6 residues pruned to eliminate duplicates Z: 8 2.982 1.654 0.038 0.282 0.714 0.429 CB 1.174 7 residues pruned to eliminate duplicates Z: 14 11.055 1.806 0.548 0.537 0.923 0.769 CB 1.146 14 residues pruned to eliminate duplicates Z: 7 5.282 1.958 0.072 0.822 1.000 0.833 CB 0.777 Z: 6 8.311 1.750 0.449 0.721 1.000 0.600 CA 1.200 Z: 10 3.859 1.773 0.109 0.353 0.556 0.556 CB 1.380 7 residues pruned to eliminate duplicates Z: 25 25.098 2.152 0.841 0.579 0.917 0.667 CB 1.308 28 residues pruned to eliminate duplicates Z: 8 4.241 1.599 0.102 0.330 0.857 0.286 CA 1.279 Z: 7 3.348 1.840 -0.076 0.794 1.000 0.667 CB 0.621 Z: 6 7.460 1.522 0.713 0.750 1.000 0.400 CB 1.023 Z: 7 9.705 1.917 0.916 0.629 0.833 0.333 CA 1.147 7 residues pruned to eliminate duplicates Z: 7 18.538 2.087 0.679 0.872 1.000 1.000 CA 1.573 7 residues pruned to eliminate duplicates Z: 11 6.922 1.664 0.182 0.524 0.800 0.600 O 1.359 Z: 9 10.817 1.763 0.390 0.816 1.000 0.750 CB 1.185 8 residues pruned to eliminate duplicates Z: 6 2.551 1.902 0.205 0.370 0.600 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 9 6.541 2.011 0.424 0.882 1.000 1.000 CB 0.585 Z: 6 8.604 2.131 -0.013 0.809 1.000 1.000 CA 1.399 6 residues pruned to eliminate duplicates Z: 15 17.017 2.056 0.236 0.896 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 6 6.293 1.883 0.452 0.448 0.800 0.400 CB 1.356 Z: 6 4.348 1.546 0.792 0.431 0.600 0.600 O 1.256 Z: 10 6.351 1.532 0.163 0.842 1.000 0.889 CB 0.886 Z: 6 8.627 2.117 0.564 0.380 1.000 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 14 12.401 1.474 0.590 0.751 1.000 0.615 N 1.173 14 residues pruned to eliminate duplicates Z: 12 9.042 1.483 0.437 0.763 0.818 0.636 CB 1.238 Z: 12 12.874 1.815 0.382 0.546 1.000 0.636 N 1.480 12 residues pruned to eliminate duplicates Z: 9 19.617 2.017 1.260 0.880 1.000 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 29 22.495 2.082 0.685 0.506 0.964 0.643 CB 1.248 29 residues pruned to eliminate duplicates Z: 6 4.930 1.471 0.512 0.538 0.800 0.400 N 1.194 Z: 8 11.026 2.047 0.328 0.875 1.000 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 2.422 1.644 0.212 0.263 0.714 0.429 CB 0.843 Z: 6 6.363 1.804 0.361 0.792 1.000 0.200 CB 0.897 Z: 6 9.590 1.795 1.132 0.640 0.800 0.800 CB 1.229 5 residues pruned to eliminate duplicates Z: 7 6.527 1.759 0.548 0.526 0.833 0.667 CB 1.145 6 1.703 1.454 -0.248 0.384 1.000 0.800 CB 0.788 ? Z: 8 4.348 1.602 0.463 0.299 0.714 0.286 CB 1.229 Z: 15 8.776 1.661 0.434 0.443 0.786 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 10 4.717 1.760 0.381 0.393 0.889 0.667 CB 0.815 Z: 12 7.731 1.629 0.483 0.754 0.909 0.727 CB 0.846 Z: 7 3.859 1.581 0.957 0.290 0.667 0.500 CB 0.968 Z: 26 24.763 2.148 0.853 0.562 0.880 0.640 CB 1.331 27 residues pruned to eliminate duplicates Z: 18 23.570 2.006 0.478 0.908 1.000 0.882 CB 1.369 18 residues pruned to eliminate duplicates Z: 16 10.539 1.540 0.541 0.849 0.933 0.667 CB 0.911 12 residues pruned to eliminate duplicates Z: 15 21.490 1.960 0.562 0.880 1.000 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 13 17.747 1.817 0.593 0.918 1.000 1.000 CB 1.249 Z: 8 6.009 1.660 0.443 0.559 0.857 0.714 CB 1.044 8 residues pruned to eliminate duplicates Z: 22 40.383 2.157 0.888 0.891 1.000 0.857 CB 1.555 21 residues pruned to eliminate duplicates Z: 14 13.789 1.791 0.688 0.815 0.923 0.692 CB 1.042 22 residues pruned to eliminate duplicates Z: 8 3.885 1.768 -0.057 0.495 0.857 0.571 CB 1.033 Z: 10 8.244 1.703 0.353 0.654 0.889 0.556 CB 1.163 11 residues pruned to eliminate duplicates Z: 7 4.368 1.527 0.400 0.397 1.000 0.333 CB 0.930 Z: 9 5.576 1.574 0.355 0.749 0.875 0.625 CB 0.845 10 residues pruned to eliminate duplicates Z: 15 13.685 1.878 0.958 0.475 0.786 0.500 CB 1.298 15 residues pruned to eliminate duplicates Z: 7 3.819 1.295 0.129 0.661 1.000 0.667 O 0.918 Z: 17 21.714 1.953 0.589 0.880 1.000 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 21 29.340 2.044 0.811 0.737 0.900 0.650 CB 1.591 21 residues pruned to eliminate duplicates Z: 18 10.863 1.828 0.418 0.450 0.941 0.471 CB 1.138 19 residues pruned to eliminate duplicates Z: 6 6.495 1.837 0.155 0.875 1.000 1.000 CB 0.996 Z: 7 10.968 1.928 0.464 0.687 1.000 0.833 CB 1.337 7 residues pruned to eliminate duplicates Z: 6 2.075 1.616 0.465 0.304 0.400 0.400 N 1.219 Z: 6 4.615 1.741 0.558 0.275 0.800 0.200 CB 1.227 Z: 9 19.749 2.056 0.765 0.868 1.000 0.875 CB 1.406 10 residues pruned to eliminate duplicates Z: 13 9.135 1.500 0.426 0.732 0.917 0.750 N 1.092 13 residues pruned to eliminate duplicates Z: 6 7.466 1.469 1.123 0.805 1.000 0.400 N 0.821 Z: 8 6.919 1.518 0.385 0.724 0.857 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 4.088 1.589 0.254 0.396 0.714 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 6.703 1.931 0.277 0.834 1.000 0.800 CB 0.911 Z: 12 11.418 1.959 0.226 0.516 1.000 0.818 N 1.411 12 residues pruned to eliminate duplicates Z: 12 20.411 1.809 0.836 0.898 1.000 0.636 CB 1.325 11 residues pruned to eliminate duplicates Z: 9 9.256 1.906 0.430 0.383 0.875 0.375 CB 1.554 9 residues pruned to eliminate duplicates Z: 24 32.036 1.887 0.996 0.861 0.913 0.609 N 1.427 24 residues pruned to eliminate duplicates Z: 13 4.964 1.731 0.504 0.245 0.667 0.250 CB 1.108 Z: 7 3.688 1.322 0.622 0.458 0.833 0.500 O 0.880 Z: 6 12.105 1.968 0.793 0.879 1.000 0.600 CB 1.113 Z: 14 16.138 2.014 0.997 0.623 0.769 0.538 CB 1.288 10 residues pruned to eliminate duplicates Z: 6 4.340 1.685 0.171 0.648 1.000 0.600 CB 0.857 Z: 8 5.164 1.655 0.212 0.399 1.000 0.857 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 12.913 2.031 0.663 0.852 1.000 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 7.105 1.766 0.191 0.524 1.000 0.833 CB 1.347 8 residues pruned to eliminate duplicates 7 1.975 1.295 0.687 0.353 0.667 0.667 N 0.649 ? Z: 8 13.693 1.801 0.637 0.842 1.000 0.714 CB 1.308 6 residues pruned to eliminate duplicates Z: 20 11.263 1.753 0.349 0.444 0.895 0.263 CB 1.294 18 residues pruned to eliminate duplicates Z: 6 2.281 1.657 -0.187 0.585 1.000 0.800 CB 0.698 Z: 17 16.287 1.671 0.569 0.789 0.938 0.688 CB 1.285 17 residues pruned to eliminate duplicates Z: 9 6.615 1.818 0.060 0.564 0.875 0.500 N 1.303 9 residues pruned to eliminate duplicates Z: 25 9.032 1.663 0.412 0.412 0.750 0.500 CB 1.148 25 residues pruned to eliminate duplicates Z: 8 5.742 1.534 0.278 0.817 1.000 0.429 CB 0.840 8 residues pruned to eliminate duplicates Z: 17 6.689 1.722 0.273 0.429 0.812 0.438 CB 1.010 17 residues pruned to eliminate duplicates Z: 10 5.910 1.613 0.325 0.739 0.889 0.556 CB 0.837 8 residues pruned to eliminate duplicates Z: 25 26.206 1.856 0.758 0.807 0.917 0.417 CB 1.368 25 residues pruned to eliminate duplicates 6 1.668 1.405 -0.300 0.516 0.800 0.600 CB 0.933 ? Z: 6 2.289 1.435 0.344 0.274 0.800 0.400 N 0.857 Z: 16 8.854 1.843 0.695 0.446 0.867 0.733 CB 0.892 14 residues pruned to eliminate duplicates Z: 9 18.469 1.963 0.785 0.876 1.000 0.750 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 4.568 1.661 0.531 0.272 0.778 0.556 CB 0.998 Z: 8 4.286 1.424 0.151 0.540 0.857 0.714 CB 1.108 Z: 9 4.049 1.436 0.530 0.346 0.750 0.250 CB 1.026 Z: 13 8.969 1.642 0.817 0.738 0.750 0.333 CB 0.935 13 residues pruned to eliminate duplicates Z: 9 2.617 1.485 0.437 0.233 0.625 0.375 CB 0.946 9 residues pruned to eliminate duplicates Z: 15 7.826 1.753 0.539 0.368 0.857 0.714 CB 1.042 15 residues pruned to eliminate duplicates Z: 7 3.890 1.669 0.036 0.472 0.833 0.500 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 2.411 1.856 0.514 0.208 0.429 0.143 CB 1.070 Z: 9 4.334 1.528 0.317 0.824 0.750 0.750 CB 0.767 8 residues pruned to eliminate duplicates Z: 11 5.968 1.579 0.236 0.693 0.900 0.800 CB 0.901 11 residues pruned to eliminate duplicates Z: 13 17.088 2.089 0.597 0.712 1.000 0.917 CB 1.220 14 residues pruned to eliminate duplicates Z: 27 22.168 2.075 0.832 0.498 0.962 0.615 CB 1.192 26 residues pruned to eliminate duplicates Z: 9 2.183 1.523 0.183 0.296 0.500 0.375 CB 1.077 Z: 6 4.060 1.399 0.562 0.477 1.000 0.800 N 0.850 6 residues pruned to eliminate duplicates Z: 6 4.021 1.634 0.360 0.433 0.800 0.400 O 1.084 Z: 8 6.585 1.783 0.216 0.578 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 7 7.724 1.950 0.670 0.857 1.000 0.833 CB 0.714 7 residues pruned to eliminate duplicates Z: 12 10.268 1.475 0.400 0.766 1.000 0.273 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 3.985 1.697 0.263 0.591 1.000 0.600 CB 0.762 6 residues pruned to eliminate duplicates Z: 8 4.127 1.428 0.024 0.701 0.857 0.857 CB 1.036 8 residues pruned to eliminate duplicates Z: 14 7.961 1.800 0.736 0.446 0.769 0.615 CB 0.970 13 residues pruned to eliminate duplicates Z: 6 4.195 1.537 0.394 0.786 1.000 0.800 CB 0.681 Z: 9 8.444 1.837 0.445 0.771 1.000 0.375 CB 0.885 Z: 9 3.346 1.373 0.320 0.411 0.750 0.500 CB 0.955 Z: 13 5.804 1.717 0.444 0.201 0.667 0.417 CB 1.445 Z: 9 6.815 1.483 0.318 0.624 1.000 0.750 N 1.096 Z: 6 6.627 1.639 0.518 0.749 0.800 0.800 N 1.192 5 residues pruned to eliminate duplicates Z: 10 6.348 1.562 0.360 0.814 1.000 0.778 CB 0.758 10 residues pruned to eliminate duplicates Z: 6 2.523 1.376 0.614 0.801 0.600 0.600 CB 0.651 Z: 9 6.320 1.853 0.413 0.370 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 11 15.077 1.965 0.683 0.794 0.900 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 18 13.992 1.794 0.528 0.597 0.941 0.529 CB 1.199 20 residues pruned to eliminate duplicates Z: 8 2.741 1.474 0.385 0.292 0.571 0.571 N 1.122 Z: 8 5.009 1.584 0.613 0.383 0.714 0.429 N 1.175 Z: 8 5.550 1.443 0.310 0.522 0.857 0.286 CB 1.268 Z: 11 4.395 1.678 0.314 0.423 0.800 0.500 CB 0.854 8 residues pruned to eliminate duplicates Z: 8 5.360 1.994 0.362 0.641 0.857 0.714 CB 0.763 7 residues pruned to eliminate duplicates Z: 7 5.880 1.605 0.089 0.774 1.000 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 5.789 1.478 0.644 0.570 0.800 0.200 CA 1.245 Z: 17 12.001 1.741 0.249 0.661 1.000 0.562 CB 1.189 17 residues pruned to eliminate duplicates Z: 6 3.657 1.799 0.791 0.518 0.800 0.400 CB 0.623 6 residues pruned to eliminate duplicates Z: 15 12.857 1.458 0.407 0.797 1.000 0.571 N 1.292 14 residues pruned to eliminate duplicates Z: 12 3.166 1.427 0.578 0.205 0.636 0.545 CB 0.944 9 1.174 1.552 0.138 0.062 0.625 0.375 CB 0.669 ? Z: 8 4.270 1.673 0.154 0.325 0.857 0.714 N 1.181 Z: 6 2.275 1.167 0.162 0.554 0.800 0.400 N 0.890 Z: 10 10.893 1.922 0.941 0.790 0.778 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 11 3.156 1.564 0.321 0.331 0.600 0.200 N 0.969 Z: 8 2.470 1.221 0.830 0.189 0.571 0.429 O 1.061 Z: 7 3.539 1.292 0.738 0.406 0.833 0.500 CB 0.853 Z: 7 5.734 1.531 0.532 0.445 0.833 0.500 N 1.266 Z: 14 15.914 2.050 0.367 0.730 0.923 0.692 CB 1.387 14 residues pruned to eliminate duplicates Z: 12 7.028 1.599 0.355 0.565 0.818 0.364 N 1.122 Z: 14 3.882 1.618 0.139 0.166 0.769 0.308 CB 1.141 Z: 6 4.195 1.333 0.318 0.722 1.000 1.000 CB 0.873 8 1.794 1.613 -0.112 0.262 0.857 0.286 CB 0.724 ? Z: 7 2.948 1.604 0.138 0.243 0.833 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 9 9.930 1.766 0.390 0.643 0.875 0.750 N 1.430 8 residues pruned to eliminate duplicates Z: 10 5.494 1.422 0.337 0.626 0.889 0.333 N 0.963 Z: 8 5.769 1.511 0.096 0.612 1.000 0.571 CB 1.184 7 residues pruned to eliminate duplicates Z: 8 4.573 1.449 0.156 0.698 0.857 0.571 O 1.006 Z: 11 6.832 1.632 0.585 0.422 0.800 0.500 CB 1.132 17 residues pruned to eliminate duplicates Z: 15 23.813 1.994 0.634 0.747 1.000 0.643 N 1.567 14 residues pruned to eliminate duplicates Z: 22 36.042 2.085 1.045 0.915 1.000 0.714 CB 1.304 22 residues pruned to eliminate duplicates Z: 7 2.808 1.565 0.795 0.299 0.500 0.333 CA 1.022 Z: 15 11.086 2.119 0.703 0.423 0.857 0.643 CB 1.037 15 residues pruned to eliminate duplicates Z: 7 4.118 1.466 0.857 0.356 1.000 0.667 CB 0.721 Z: 12 4.879 1.621 0.358 0.381 0.727 0.364 CB 1.043 12 residues pruned to eliminate duplicates Z: 7 2.890 1.383 0.012 0.438 0.833 0.500 CB 1.078 Z: 7 2.930 1.593 0.035 0.338 0.833 0.500 N 1.040 7 residues pruned to eliminate duplicates Z: 6 2.190 1.434 0.306 0.351 0.600 0.400 CB 1.024 Z: 7 5.945 1.747 0.389 0.477 1.000 0.667 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 3.114 1.130 0.559 0.680 0.800 0.800 O 0.838 Z: 8 6.033 1.613 0.466 0.556 1.000 0.857 CB 0.913 Z: 6 3.150 1.598 -0.170 0.622 1.000 1.000 CB 0.947 Z: 6 2.140 1.275 0.440 0.450 0.600 0.600 CB 0.915 Z: 8 2.627 1.423 0.255 0.302 0.857 0.429 CB 0.809 Z: 10 5.763 1.645 0.583 0.875 1.000 0.889 CB 0.537 6 residues pruned to eliminate duplicates Z: 7 2.269 1.576 0.137 0.243 0.667 0.667 N 1.043 Z: 9 8.689 1.509 0.635 0.741 1.000 0.625 CB 1.003 Z: 8 2.910 1.399 -0.151 0.528 0.857 0.286 CB 1.051 7 residues pruned to eliminate duplicates Z: 7 4.319 1.627 0.438 0.736 0.667 0.500 CB 0.915 Z: 12 3.719 1.605 0.550 0.254 0.727 0.545 CB 0.822 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.547 1.640 0.245 0.446 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 6.418 1.839 0.010 0.606 0.833 0.500 N 1.531 6 residues pruned to eliminate duplicates Z: 13 11.087 1.522 0.510 0.743 0.917 0.500 CA 1.222 13 residues pruned to eliminate duplicates Z: 9 6.031 1.448 0.279 0.586 1.000 0.625 CA 1.061 9 residues pruned to eliminate duplicates Z: 9 8.012 1.422 0.521 0.730 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 12 10.253 1.567 0.459 0.774 0.818 0.818 CB 1.297 12 residues pruned to eliminate duplicates Z: 9 8.899 1.497 0.436 0.714 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 14.218 1.725 0.600 0.754 1.000 0.750 N 1.452 16 residues pruned to eliminate duplicates Z: 14 11.762 1.511 0.659 0.714 0.923 0.615 N 1.162 14 residues pruned to eliminate duplicates Z: 9 13.231 1.724 0.504 0.759 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 9 12.050 1.693 0.455 0.760 1.000 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 4.962 1.605 0.207 0.359 1.000 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 5.116 1.795 0.089 0.448 0.833 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 7.062 1.744 0.242 0.489 1.000 0.667 CB 1.346 7 residues pruned to eliminate duplicates Z: 6 9.481 1.721 0.550 0.780 1.000 0.800 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 10.945 1.722 0.554 0.806 1.000 1.000 CB 1.401 6 residues pruned to eliminate duplicates Z: 11 15.507 1.952 0.360 0.777 0.900 0.800 N 1.607 11 residues pruned to eliminate duplicates Z: 15 14.139 1.858 0.460 0.731 0.929 0.929 CB 1.219 15 residues pruned to eliminate duplicates Z: 10 17.322 2.002 0.411 0.875 1.000 1.000 CB 1.487 10 residues pruned to eliminate duplicates Z: 10 14.888 1.962 0.557 0.790 0.889 0.889 CB 1.417 10 residues pruned to eliminate duplicates Z: 11 15.100 1.964 0.515 0.841 0.800 0.700 CB 1.496 11 residues pruned to eliminate duplicates Z: 10 13.628 1.937 0.588 0.781 0.889 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 13 13.887 1.850 0.428 0.787 0.917 0.833 CB 1.286 13 residues pruned to eliminate duplicates Z: 13 12.010 1.818 0.594 0.723 0.917 0.583 CB 1.066 13 residues pruned to eliminate duplicates Z: 12 15.666 1.894 0.479 0.746 1.000 0.818 CB 1.353 12 residues pruned to eliminate duplicates Z: 14 21.302 1.876 0.831 0.758 1.000 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 14 18.817 1.843 0.813 0.781 0.923 0.769 CB 1.321 13 residues pruned to eliminate duplicates Z: 14 17.668 1.826 0.861 0.843 0.846 0.538 CB 1.269 15 residues pruned to eliminate duplicates Z: 8 6.792 1.549 0.891 0.612 0.857 0.143 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 7.033 1.695 0.626 0.542 0.833 0.167 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 4.711 1.586 0.605 0.457 0.667 0.167 CB 1.184 7 residues pruned to eliminate duplicates Z: 12 4.073 1.464 0.427 0.287 0.727 0.273 CB 1.027 12 residues pruned to eliminate duplicates Z: 8 8.058 1.493 0.812 0.725 0.857 0.429 CB 1.072 7 residues pruned to eliminate duplicates Z: 10 5.561 1.524 0.358 0.752 0.778 0.667 CB 0.920 10 residues pruned to eliminate duplicates Z: 18 10.519 1.793 0.472 0.548 0.882 0.588 CB 1.045 18 residues pruned to eliminate duplicates Z: 12 6.262 1.613 0.391 0.564 0.818 0.545 CB 0.966 6 residues pruned to eliminate duplicates Z: 9 7.261 1.463 0.762 0.837 1.000 0.750 CB 0.745 9 residues pruned to eliminate duplicates Z: 9 7.432 1.487 0.656 0.848 1.000 0.625 CB 0.791 9 residues pruned to eliminate duplicates Z: 16 8.245 1.799 0.419 0.540 0.867 0.733 CB 0.926 16 residues pruned to eliminate duplicates Z: 21 10.182 1.814 0.342 0.471 0.900 0.600 CB 1.070 21 residues pruned to eliminate duplicates Z: 36 12.023 1.834 0.576 0.411 0.771 0.514 CB 1.001 35 residues pruned to eliminate duplicates Z: 11 6.156 1.750 0.240 0.627 0.900 0.600 CB 0.885 11 residues pruned to eliminate duplicates Z: 20 9.427 1.730 0.584 0.472 0.895 0.579 CB 0.908 20 residues pruned to eliminate duplicates Z: 33 11.018 1.788 0.383 0.349 0.906 0.406 CB 1.024 48 residues pruned to eliminate duplicates Z: 6 6.073 1.475 0.685 0.438 1.000 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 30 11.540 1.808 0.562 0.403 0.828 0.586 CB 1.015 39 residues pruned to eliminate duplicates Z: 7 5.443 1.636 0.843 0.560 0.833 0.500 CB 0.834 7 residues pruned to eliminate duplicates Z: 11 10.179 1.720 0.401 0.668 1.000 0.600 CB 1.144 11 residues pruned to eliminate duplicates Z: 20 12.562 1.751 0.304 0.628 0.895 0.421 CB 1.251 19 residues pruned to eliminate duplicates Z: 7 4.517 1.666 0.491 0.359 0.667 0.333 O 1.295 7 residues pruned to eliminate duplicates Z: 20 13.176 1.777 0.424 0.552 0.842 0.316 CB 1.348 20 residues pruned to eliminate duplicates Z: 6 4.483 1.373 0.594 0.350 1.000 0.800 N 1.078 6 residues pruned to eliminate duplicates Z: 6 5.659 1.636 0.002 0.709 1.000 0.400 N 1.277 4 residues pruned to eliminate duplicates Z: 8 5.587 1.571 -0.109 0.615 1.000 0.286 N 1.354 8 residues pruned to eliminate duplicates Z: 8 5.976 1.560 0.104 0.666 1.000 0.714 N 1.124 8 residues pruned to eliminate duplicates Z: 8 7.005 1.493 0.280 0.556 1.000 0.286 CA 1.312 10 residues pruned to eliminate duplicates Z: 9 7.820 1.487 0.315 0.632 1.000 0.500 N 1.249 10 residues pruned to eliminate duplicates Z: 7 5.561 1.530 0.073 0.534 1.000 0.500 C 1.337 7 residues pruned to eliminate duplicates Z: 6 4.318 1.665 0.065 0.545 0.800 0.400 CB 1.303 Z: 7 7.816 1.654 0.285 0.838 1.000 1.000 CB 1.122 6 residues pruned to eliminate duplicates Z: 10 9.811 1.665 0.355 0.883 1.000 1.000 CB 1.048 7 residues pruned to eliminate duplicates Z: 11 11.714 1.609 0.630 0.811 1.000 0.800 CB 1.078 10 residues pruned to eliminate duplicates Z: 9 6.498 1.656 0.279 0.726 1.000 0.875 CB 0.884 9 residues pruned to eliminate duplicates Z: 7 5.719 2.033 0.384 0.392 0.667 0.333 CB 1.395 7 residues pruned to eliminate duplicates Z: 6 4.614 1.873 0.365 0.371 0.600 0.200 N 1.544 6 residues pruned to eliminate duplicates Z: 6 5.171 2.021 0.406 0.521 0.600 0.400 CB 1.329 6 residues pruned to eliminate duplicates Z: 25 13.838 1.732 0.558 0.522 0.833 0.417 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 19.802 1.878 0.674 0.851 0.929 0.643 CB 1.342 15 residues pruned to eliminate duplicates Z: 16 18.031 1.918 0.606 0.775 0.867 0.467 CB 1.367 16 residues pruned to eliminate duplicates Z: 17 18.175 2.013 0.651 0.661 0.938 0.625 CB 1.256 23 residues pruned to eliminate duplicates Z: 32 26.547 1.998 0.691 0.630 0.903 0.710 CB 1.383 33 residues pruned to eliminate duplicates Z: 14 20.775 1.970 0.687 0.864 1.000 0.923 CB 1.271 14 residues pruned to eliminate duplicates Z: 18 18.290 1.986 0.740 0.601 0.824 0.412 CB 1.416 18 residues pruned to eliminate duplicates Z: 22 16.300 1.830 0.743 0.525 0.810 0.476 CB 1.344 22 residues pruned to eliminate duplicates Z: 35 26.548 1.910 0.599 0.670 0.912 0.676 CB 1.398 33 residues pruned to eliminate duplicates Z: 12 15.508 1.820 0.856 0.709 1.000 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 21 16.868 1.928 0.599 0.568 0.950 0.600 CB 1.205 21 residues pruned to eliminate duplicates Z: 22 16.651 1.882 0.547 0.581 0.905 0.524 CB 1.275 22 residues pruned to eliminate duplicates Z: 20 20.099 1.958 0.460 0.556 0.947 0.684 N 1.612 20 residues pruned to eliminate duplicates Z: 26 20.758 1.944 0.564 0.579 0.880 0.720 CB 1.438 26 residues pruned to eliminate duplicates Z: 26 28.220 1.996 0.725 0.643 0.960 0.640 CB 1.494 28 residues pruned to eliminate duplicates Z: 7 8.746 1.860 0.768 0.481 0.833 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 17 18.145 1.929 0.494 0.643 0.938 0.688 CB 1.469 17 residues pruned to eliminate duplicates Z: 17 15.064 1.962 0.283 0.632 0.938 0.688 CB 1.410 17 residues pruned to eliminate duplicates Z: 20 18.472 1.890 0.440 0.633 0.947 0.632 N 1.450 19 residues pruned to eliminate duplicates Z: 7 3.869 1.450 0.064 0.585 0.833 0.333 O 1.132 7 residues pruned to eliminate duplicates Z: 10 7.940 1.555 0.333 0.639 0.889 0.556 O 1.261 11 residues pruned to eliminate duplicates Z: 10 8.722 1.743 0.298 0.862 0.889 0.778 CB 1.061 10 residues pruned to eliminate duplicates Z: 7 5.919 1.715 0.480 0.487 0.667 0.500 N 1.446 7 residues pruned to eliminate duplicates Z: 10 10.262 1.677 0.695 0.717 0.889 0.667 N 1.113 10 residues pruned to eliminate duplicates Z: 10 5.252 1.730 0.489 0.617 0.889 0.556 CB 0.684 10 residues pruned to eliminate duplicates Z: 7 3.270 1.843 0.236 0.628 0.667 0.500 CB 0.779 Z: 7 7.175 1.732 0.281 0.750 1.000 0.833 CB 1.056 6 residues pruned to eliminate duplicates Z: 11 12.862 1.635 0.669 0.819 1.000 0.600 CB 1.130 19 residues pruned to eliminate duplicates Z: 8 7.372 1.770 0.392 0.778 0.857 0.714 CB 1.032 8 residues pruned to eliminate duplicates Z: 16 10.951 1.687 0.556 0.821 0.867 0.667 CB 0.940 16 residues pruned to eliminate duplicates Z: 9 8.476 1.734 0.167 0.773 1.000 0.375 CB 1.163 5 residues pruned to eliminate duplicates Z: 14 7.705 1.697 0.587 0.806 0.923 0.538 CB 0.659 14 residues pruned to eliminate duplicates Z: 11 5.912 1.665 0.195 0.815 1.000 0.800 CB 0.715 11 residues pruned to eliminate duplicates Z: 8 7.505 1.767 -0.012 0.615 1.000 0.429 CB 1.456 6 residues pruned to eliminate duplicates Z: 13 11.949 1.571 0.628 0.839 1.000 0.833 CB 1.007 12 residues pruned to eliminate duplicates Z: 12 9.023 1.649 0.444 0.765 0.909 0.545 CB 0.994 12 residues pruned to eliminate duplicates Z: 18 9.529 1.711 0.641 0.463 0.706 0.471 CB 1.211 18 residues pruned to eliminate duplicates Z: 20 11.000 1.649 0.480 0.668 0.737 0.474 CB 1.202 20 residues pruned to eliminate duplicates Z: 7 4.709 1.600 0.693 0.588 0.667 0.333 N 0.979 7 residues pruned to eliminate duplicates Z: 17 8.188 1.740 0.419 0.411 0.688 0.438 CB 1.324 17 residues pruned to eliminate duplicates Z: 12 13.479 1.918 0.460 0.589 0.909 0.455 CB 1.467 12 residues pruned to eliminate duplicates Z: 12 13.601 2.032 0.521 0.566 0.818 0.273 CB 1.521 10 residues pruned to eliminate duplicates Z: 8 9.205 1.959 0.459 0.727 0.857 0.429 CB 1.158 8 residues pruned to eliminate duplicates Z: 11 10.852 1.957 0.522 0.462 0.900 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 13 11.759 1.931 0.335 0.511 0.917 0.333 CB 1.422 13 residues pruned to eliminate duplicates Z: 11 14.555 2.045 0.550 0.571 0.900 0.500 CB 1.507 11 residues pruned to eliminate duplicates Z: 12 13.561 2.004 0.509 0.545 0.818 0.455 CB 1.581 12 residues pruned to eliminate duplicates Z: 11 13.948 1.990 0.520 0.515 0.900 0.600 CB 1.596 11 residues pruned to eliminate duplicates Z: 13 10.264 1.838 0.218 0.494 0.917 0.583 CB 1.453 11 residues pruned to eliminate duplicates Z: 11 13.147 1.929 0.231 0.874 1.000 0.900 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 15.033 1.918 0.482 0.878 1.000 0.778 CB 1.280 11 residues pruned to eliminate duplicates Z: 9 9.800 1.800 0.150 0.834 1.000 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 12.106 1.716 0.259 0.859 0.909 0.818 CB 1.367 12 residues pruned to eliminate duplicates Z: 16 12.608 1.758 0.435 0.613 0.933 0.533 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 9.679 1.851 0.291 0.735 0.800 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 8 3.877 1.767 0.471 0.446 0.714 0.429 CB 0.835 8 residues pruned to eliminate duplicates Z: 16 9.326 1.776 0.529 0.462 0.867 0.400 CB 1.063 14 residues pruned to eliminate duplicates Z: 11 13.943 1.939 0.354 0.842 1.000 0.700 CB 1.252 11 residues pruned to eliminate duplicates Z: 15 9.198 1.857 0.472 0.617 0.929 0.571 CB 0.867 15 residues pruned to eliminate duplicates Z: 9 9.728 1.874 0.612 0.704 0.875 0.375 CB 1.080 9 residues pruned to eliminate duplicates Z: 13 11.361 1.876 0.749 0.670 0.917 0.667 CB 0.932 13 residues pruned to eliminate duplicates Z: 19 9.925 1.747 0.551 0.359 0.889 0.222 N 1.131 15 residues pruned to eliminate duplicates Z: 8 10.675 1.944 0.698 0.717 0.857 0.429 N 1.172 8 residues pruned to eliminate duplicates Z: 6 3.194 1.741 0.284 0.204 1.000 0.200 N 0.907 6 residues pruned to eliminate duplicates Z: 10 12.880 1.937 0.791 0.633 1.000 0.333 N 1.093 10 residues pruned to eliminate duplicates Z: 15 17.869 1.915 0.818 0.689 0.857 0.500 CB 1.346 15 residues pruned to eliminate duplicates Z: 11 17.317 1.904 0.710 0.730 0.900 0.400 CA 1.520 11 residues pruned to eliminate duplicates Z: 14 7.178 1.761 0.625 0.353 0.615 0.308 CB 1.325 14 residues pruned to eliminate duplicates Z: 15 17.793 1.921 0.843 0.705 0.786 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 15 21.110 1.944 0.929 0.784 0.857 0.500 N 1.368 15 residues pruned to eliminate duplicates Z: 14 16.119 2.000 0.741 0.829 0.846 0.462 N 1.142 14 residues pruned to eliminate duplicates Z: 15 20.581 1.862 0.969 0.717 1.000 0.429 N 1.233 20 residues pruned to eliminate duplicates Z: 22 27.183 1.922 0.932 0.836 0.857 0.619 CA 1.395 22 residues pruned to eliminate duplicates Z: 21 29.856 2.007 0.648 0.847 0.950 0.650 CB 1.577 21 residues pruned to eliminate duplicates Z: 21 30.838 2.023 0.652 0.849 0.950 0.700 CA 1.610 21 residues pruned to eliminate duplicates Z: 28 27.675 1.835 0.733 0.691 0.926 0.704 N 1.519 23 residues pruned to eliminate duplicates Z: 23 29.973 1.912 0.795 0.827 0.909 0.500 CA 1.543 23 residues pruned to eliminate duplicates Z: 19 20.201 1.905 0.839 0.611 0.778 0.444 CA 1.573 19 residues pruned to eliminate duplicates Z: 20 28.089 1.985 1.067 0.755 0.842 0.526 N 1.486 20 residues pruned to eliminate duplicates Z: 21 34.514 1.991 0.813 0.858 1.000 0.600 CB 1.575 22 residues pruned to eliminate duplicates Z: 25 28.796 1.867 0.957 0.799 0.833 0.542 CB 1.486 24 residues pruned to eliminate duplicates Z: 25 33.823 1.845 0.967 0.870 0.958 0.625 N 1.449 27 residues pruned to eliminate duplicates Z: 24 32.530 1.824 1.139 0.834 0.913 0.565 N 1.427 23 residues pruned to eliminate duplicates Z: 6 5.892 1.665 0.313 0.827 1.000 1.000 CB 0.909 6 residues pruned to eliminate duplicates Z: 8 3.729 1.602 0.235 0.507 0.714 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 8 4.864 1.608 0.144 0.509 1.000 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 7.318 1.647 0.548 0.769 1.000 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 9 5.788 1.531 0.336 0.747 1.000 0.375 CB 0.802 9 residues pruned to eliminate duplicates 6 1.538 1.462 0.088 0.230 0.600 0.200 CB 0.987 ? Z: 14 9.669 1.600 0.505 0.743 0.923 0.615 CB 0.971 14 residues pruned to eliminate duplicates Z: 21 14.296 1.912 0.585 0.322 0.900 0.500 CB 1.425 21 residues pruned to eliminate duplicates Z: 11 9.184 1.875 0.330 0.473 0.900 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 9.167 1.898 0.498 0.493 0.889 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 27 15.112 2.004 0.491 0.460 0.808 0.577 CB 1.279 51 residues pruned to eliminate duplicates Z: 37 17.363 1.992 0.512 0.457 0.806 0.611 CB 1.246 37 residues pruned to eliminate duplicates Z: 35 20.583 2.034 0.533 0.563 0.882 0.647 CB 1.207 63 residues pruned to eliminate duplicates Z: 17 26.236 1.999 0.594 0.918 0.938 0.938 CB 1.549 17 residues pruned to eliminate duplicates Z: 30 18.299 1.980 0.424 0.569 0.862 0.586 CB 1.308 30 residues pruned to eliminate duplicates Z: 15 23.403 2.125 0.714 0.828 0.929 0.714 CB 1.393 15 residues pruned to eliminate duplicates Z: 25 29.216 2.024 0.696 0.742 1.000 0.667 CB 1.399 25 residues pruned to eliminate duplicates Z: 26 28.168 2.108 0.891 0.666 0.920 0.680 CB 1.318 28 residues pruned to eliminate duplicates Z: 17 23.041 1.978 0.715 0.874 1.000 0.750 CB 1.236 17 residues pruned to eliminate duplicates Z: 26 26.409 2.076 0.596 0.676 0.960 0.760 CB 1.412 26 residues pruned to eliminate duplicates Z: 33 22.747 2.051 0.632 0.591 0.906 0.719 CB 1.215 33 residues pruned to eliminate duplicates Z: 21 19.286 1.989 0.671 0.669 0.950 0.700 CB 1.168 21 residues pruned to eliminate duplicates Z: 26 23.008 2.105 0.593 0.628 0.920 0.680 CB 1.323 26 residues pruned to eliminate duplicates Z: 30 21.777 2.028 0.634 0.574 0.862 0.517 CB 1.318 82 residues pruned to eliminate duplicates Z: 6 4.691 1.800 0.351 0.194 0.800 0.600 N 1.555 6 residues pruned to eliminate duplicates Z: 9 7.864 2.082 0.431 0.220 0.875 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 28 17.325 2.052 0.657 0.411 0.889 0.481 CB 1.210 28 residues pruned to eliminate duplicates Z: 26 11.999 2.011 0.343 0.260 0.880 0.320 CB 1.328 26 residues pruned to eliminate duplicates Z: 41 19.815 2.045 0.601 0.466 0.850 0.500 CB 1.165 41 residues pruned to eliminate duplicates Z: 34 18.739 2.075 0.426 0.511 0.818 0.545 CB 1.333 34 residues pruned to eliminate duplicates Z: 35 18.878 2.066 0.533 0.494 0.882 0.618 CB 1.166 35 residues pruned to eliminate duplicates Z: 35 18.335 2.062 0.566 0.406 0.853 0.471 CB 1.260 35 residues pruned to eliminate duplicates Z: 15 9.972 2.057 0.329 0.278 0.929 0.429 CB 1.349 15 residues pruned to eliminate duplicates Z: 36 18.410 2.025 0.439 0.538 0.857 0.686 CB 1.201 36 residues pruned to eliminate duplicates Z: 15 10.110 2.091 0.521 0.258 0.857 0.429 CB 1.307 15 residues pruned to eliminate duplicates Z: 15 8.720 2.060 0.959 0.233 0.786 0.429 CB 1.003 Z: 12 18.501 2.111 0.456 0.819 1.000 0.909 CB 1.376 5 residues pruned to eliminate duplicates Z: 7 14.135 2.092 0.800 0.715 1.000 0.833 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 17.373 2.034 1.004 0.606 1.000 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 7 7.354 1.853 0.990 0.625 0.833 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 10 7.233 2.104 0.885 0.455 0.556 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 26 20.815 2.082 0.711 0.512 0.960 0.600 CB 1.202 22 residues pruned to eliminate duplicates Z: 14 16.559 1.862 0.464 0.802 1.000 0.846 CB 1.294 14 residues pruned to eliminate duplicates Z: 22 11.448 1.855 0.687 0.388 0.714 0.333 CB 1.259 22 residues pruned to eliminate duplicates Z: 26 26.746 2.149 0.882 0.573 0.920 0.680 CB 1.340 26 residues pruned to eliminate duplicates Z: 13 15.648 2.039 0.667 0.761 0.917 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 26 23.220 2.143 0.808 0.605 0.920 0.680 CB 1.179 26 residues pruned to eliminate duplicates Z: 28 22.426 2.148 0.840 0.497 0.889 0.630 CB 1.233 28 residues pruned to eliminate duplicates Z: 29 22.149 2.127 0.916 0.474 0.893 0.536 CB 1.181 29 residues pruned to eliminate duplicates Z: 27 26.249 2.178 0.781 0.587 0.923 0.731 CB 1.322 27 residues pruned to eliminate duplicates Z: 6 5.817 1.724 1.174 0.300 0.800 0.800 N 1.085 6 residues pruned to eliminate duplicates Z: 27 22.940 2.149 0.815 0.503 0.923 0.577 CB 1.246 27 residues pruned to eliminate duplicates Z: 26 27.786 2.183 0.870 0.581 0.960 0.680 CB 1.313 26 residues pruned to eliminate duplicates Z: 6 3.705 1.696 0.529 0.221 0.800 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 25 25.325 2.174 0.965 0.561 0.875 0.708 CB 1.304 25 residues pruned to eliminate duplicates Z: 27 25.804 2.132 0.743 0.549 0.923 0.538 CB 1.406 27 residues pruned to eliminate duplicates Z: 28 25.241 2.157 0.820 0.524 0.963 0.667 CB 1.254 28 residues pruned to eliminate duplicates Z: 42 24.026 2.024 0.664 0.482 0.854 0.561 CB 1.329 39 residues pruned to eliminate duplicates Z: 6 2.093 1.399 0.188 0.148 0.800 0.400 N 1.086 6 residues pruned to eliminate duplicates Z: 15 7.967 1.884 0.296 0.282 0.786 0.429 CB 1.419 15 residues pruned to eliminate duplicates Z: 14 9.610 1.949 0.389 0.315 0.923 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 19 6.544 1.779 0.334 0.263 0.722 0.444 CB 1.179 19 residues pruned to eliminate duplicates Z: 8 5.717 1.976 0.135 0.306 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 14 6.372 1.938 0.283 0.277 0.692 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 16 7.315 1.931 0.238 0.221 0.800 0.467 CB 1.369 16 residues pruned to eliminate duplicates Z: 22 6.752 1.786 0.058 0.288 0.762 0.333 CB 1.299 29 residues pruned to eliminate duplicates Z: 6 3.312 1.469 0.690 0.430 0.600 0.200 O 1.069 6 residues pruned to eliminate duplicates Z: 8 6.774 1.782 0.375 0.366 0.857 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 8 4.788 1.680 -0.058 0.767 0.857 0.429 CB 1.053 8 residues pruned to eliminate duplicates Z: 9 3.935 1.597 0.130 0.556 0.750 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 6.330 1.635 0.477 0.707 1.000 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 5.167 1.700 0.043 0.732 1.000 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 7.030 1.614 0.262 0.769 1.000 0.667 CB 0.906 10 residues pruned to eliminate duplicates Z: 8 9.139 1.674 0.545 0.767 1.000 0.571 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 6.764 1.637 0.307 0.822 0.889 0.778 CB 0.897 9 residues pruned to eliminate duplicates Z: 10 14.123 1.957 0.533 0.641 0.889 0.778 N 1.547 10 residues pruned to eliminate duplicates Z: 8 17.696 2.159 0.600 0.610 1.000 0.857 N 1.745 8 residues pruned to eliminate duplicates Z: 10 9.395 1.920 0.571 0.503 0.778 0.444 N 1.331 10 residues pruned to eliminate duplicates Z: 7 18.155 2.135 0.683 0.734 1.000 0.833 N 1.671 7 residues pruned to eliminate duplicates Z: 10 11.038 1.996 0.317 0.594 0.889 0.667 N 1.440 10 residues pruned to eliminate duplicates Z: 8 18.074 2.083 0.685 0.757 0.857 0.571 CB 1.806 8 residues pruned to eliminate duplicates Z: 6 11.630 2.182 0.655 0.637 0.800 0.400 CB 1.585 6 residues pruned to eliminate duplicates Z: 9 6.192 1.951 0.186 0.333 0.875 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 7 7.054 2.033 0.591 0.404 1.000 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 9.273 2.012 0.607 0.358 0.857 0.571 N 1.474 8 residues pruned to eliminate duplicates Z: 13 15.353 2.063 0.747 0.574 0.917 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 15 22.110 2.070 0.682 0.675 1.000 0.786 CB 1.444 14 residues pruned to eliminate duplicates Z: 14 16.690 1.798 0.457 0.752 1.000 0.923 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 23.900 2.096 0.723 0.680 1.000 0.857 CB 1.498 15 residues pruned to eliminate duplicates Z: 13 16.083 1.851 0.660 0.762 0.917 0.583 CB 1.306 13 residues pruned to eliminate duplicates Z: 14 25.272 2.091 0.833 0.676 1.000 0.769 CB 1.554 14 residues pruned to eliminate duplicates Z: 12 18.608 2.112 0.985 0.657 0.818 0.545 CB 1.413 12 residues pruned to eliminate duplicates Z: 16 16.296 1.991 0.632 0.639 0.800 0.667 CB 1.421 16 residues pruned to eliminate duplicates Z: 15 15.550 2.028 0.661 0.626 0.786 0.643 CB 1.394 15 residues pruned to eliminate duplicates Z: 15 16.691 1.973 0.855 0.708 0.929 0.571 CB 1.087 15 residues pruned to eliminate duplicates Z: 10 14.352 2.014 0.713 0.719 0.889 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 12 17.253 1.924 0.792 0.705 0.818 0.636 N 1.531 11 residues pruned to eliminate duplicates Z: 8 5.517 1.499 0.556 0.719 0.857 0.714 N 0.856 8 residues pruned to eliminate duplicates Z: 7 3.176 1.485 0.364 0.270 0.833 0.333 N 0.998 Z: 8 5.605 1.494 0.283 0.803 1.000 0.857 N 0.848 Z: 11 7.990 1.522 0.401 0.860 0.900 0.800 N 0.968 8 residues pruned to eliminate duplicates Z: 10 5.460 1.553 0.308 0.799 0.778 0.444 N 0.887 10 residues pruned to eliminate duplicates Z: 12 3.896 1.404 0.278 0.447 0.727 0.545 N 0.950 12 residues pruned to eliminate duplicates Z: 17 7.105 1.691 0.154 0.517 0.750 0.500 CB 1.194 18 residues pruned to eliminate duplicates Z: 11 6.111 1.543 0.200 0.778 0.900 0.600 N 0.908 11 residues pruned to eliminate duplicates Z: 10 5.364 1.788 -0.041 0.520 0.778 0.667 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 6.700 1.856 0.220 0.406 0.875 0.500 N 1.320 9 residues pruned to eliminate duplicates Z: 13 7.083 1.695 0.585 0.457 0.833 0.417 CB 0.955 13 residues pruned to eliminate duplicates Z: 21 11.083 1.686 0.320 0.585 0.900 0.550 CB 1.141 21 residues pruned to eliminate duplicates Z: 13 16.744 1.814 0.594 0.874 1.000 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 17 12.625 1.833 0.458 0.582 0.875 0.500 CB 1.248 17 residues pruned to eliminate duplicates Z: 12 10.316 1.820 0.771 0.587 0.818 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 12.847 1.865 0.780 0.668 1.000 0.909 CB 0.999 12 residues pruned to eliminate duplicates Z: 18 13.275 1.826 0.704 0.568 0.882 0.706 CB 1.098 17 residues pruned to eliminate duplicates Z: 13 19.425 1.818 0.697 0.882 1.000 0.917 CB 1.316 14 residues pruned to eliminate duplicates Z: 12 20.827 1.917 0.707 0.858 1.000 0.818 CB 1.413 12 residues pruned to eliminate duplicates Z: 12 21.765 1.916 0.738 0.865 1.000 0.909 CB 1.444 12 residues pruned to eliminate duplicates Z: 12 19.578 1.941 0.618 0.850 1.000 0.909 CB 1.392 12 residues pruned to eliminate duplicates Z: 6 2.059 1.554 0.044 0.374 0.800 0.000 CB 0.812 5 residues pruned to eliminate duplicates Z: 11 8.509 1.591 0.220 0.642 1.000 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 4.876 1.783 0.070 0.325 0.700 0.300 N 1.400 11 residues pruned to eliminate duplicates Z: 23 10.090 1.717 0.453 0.403 0.773 0.364 CB 1.236 25 residues pruned to eliminate duplicates Z: 10 6.159 1.478 0.147 0.743 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 16 9.535 1.738 0.309 0.470 0.800 0.333 CB 1.395 16 residues pruned to eliminate duplicates Z: 18 11.097 1.649 0.575 0.543 0.765 0.353 CB 1.300 18 residues pruned to eliminate duplicates Z: 22 8.414 1.749 0.386 0.336 0.714 0.429 CB 1.268 22 residues pruned to eliminate duplicates Z: 24 9.910 1.666 0.651 0.298 0.783 0.261 CB 1.204 25 residues pruned to eliminate duplicates Z: 9 7.981 1.440 0.665 0.776 0.875 0.375 CB 1.054 9 residues pruned to eliminate duplicates Z: 20 9.454 1.718 0.422 0.498 0.737 0.368 CB 1.208 20 residues pruned to eliminate duplicates Z: 25 10.622 1.723 0.463 0.460 0.792 0.333 CB 1.131 24 residues pruned to eliminate duplicates Z: 9 4.112 1.631 0.097 0.548 0.750 0.375 CB 1.034 9 residues pruned to eliminate duplicates 9 1.885 1.590 -0.078 0.311 0.625 0.375 CB 0.897 ? Z: 8 4.500 1.609 0.279 0.442 0.714 0.286 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 3.579 1.630 0.687 0.784 0.750 0.500 CB 0.478 Z: 11 5.477 1.660 0.434 0.620 0.800 0.500 CB 0.812 9 residues pruned to eliminate duplicates Z: 10 5.111 1.551 0.593 0.730 0.889 0.444 CB 0.631 10 residues pruned to eliminate duplicates Z: 11 6.004 1.646 0.426 0.673 0.900 0.500 CB 0.767 11 residues pruned to eliminate duplicates Z: 14 5.380 1.679 0.536 0.534 0.923 0.615 CB 0.606 8 residues pruned to eliminate duplicates Z: 8 4.763 1.565 0.625 0.408 0.857 0.286 CB 0.909 Z: 8 3.651 1.347 0.272 0.507 0.714 0.429 CB 1.119 Z: 22 24.927 1.941 0.602 0.774 0.952 0.762 CB 1.442 22 residues pruned to eliminate duplicates Z: 11 5.466 1.893 0.382 0.256 0.700 0.300 CB 1.249 11 residues pruned to eliminate duplicates Z: 25 24.444 2.075 0.505 0.694 0.917 0.750 CB 1.459 25 residues pruned to eliminate duplicates Z: 16 19.105 2.023 0.420 0.731 0.867 0.667 CB 1.609 16 residues pruned to eliminate duplicates Z: 21 14.772 1.949 0.792 0.478 0.800 0.550 CB 1.210 21 residues pruned to eliminate duplicates Z: 17 12.715 1.916 0.388 0.574 0.812 0.750 CB 1.369 17 residues pruned to eliminate duplicates Z: 12 11.910 1.889 0.714 0.438 1.000 0.636 CB 1.182 12 residues pruned to eliminate duplicates Z: 24 19.173 1.945 0.780 0.545 0.913 0.478 N 1.210 24 residues pruned to eliminate duplicates Z: 18 30.088 2.145 0.702 0.804 0.941 0.765 CB 1.628 18 residues pruned to eliminate duplicates Z: 29 20.156 2.069 0.417 0.548 0.821 0.679 CB 1.510 29 residues pruned to eliminate duplicates Z: 24 22.324 2.049 0.398 0.629 0.913 0.696 CB 1.576 24 residues pruned to eliminate duplicates Z: 32 19.672 1.887 0.676 0.441 0.871 0.419 CB 1.363 32 residues pruned to eliminate duplicates Z: 23 28.041 2.120 0.720 0.674 0.909 0.727 CB 1.537 23 residues pruned to eliminate duplicates Z: 22 27.079 2.123 0.760 0.717 0.905 0.714 CB 1.437 22 residues pruned to eliminate duplicates Z: 25 30.540 2.101 0.867 0.703 0.958 0.750 CB 1.378 25 residues pruned to eliminate duplicates Z: 21 33.553 2.151 0.717 0.811 0.950 0.750 CB 1.631 21 residues pruned to eliminate duplicates Z: 22 29.921 2.102 0.649 0.706 0.952 0.714 CB 1.640 22 residues pruned to eliminate duplicates Z: 29 28.501 2.089 0.825 0.587 0.857 0.679 CB 1.517 42 residues pruned to eliminate duplicates Z: 30 30.323 2.039 0.853 0.621 0.897 0.621 CB 1.483 30 residues pruned to eliminate duplicates Z: 17 23.731 2.061 0.996 0.806 0.812 0.438 CB 1.359 17 residues pruned to eliminate duplicates Z: 25 33.211 2.052 0.854 0.707 1.000 0.667 CB 1.477 25 residues pruned to eliminate duplicates Z: 24 34.360 2.099 0.909 0.798 0.913 0.739 CB 1.508 24 residues pruned to eliminate duplicates Z: 31 29.556 2.010 0.770 0.668 0.900 0.567 CB 1.443 31 residues pruned to eliminate duplicates Z: 20 24.650 1.923 0.903 0.714 0.895 0.632 CB 1.423 20 residues pruned to eliminate duplicates Z: 9 4.141 1.765 0.230 0.494 0.750 0.500 CB 0.905 470 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 8 E: 15 F: 10 G: 7 H: 14 I: 7 J: 7 K: 17 L: 9 M: 19 N: 7 O: 11 P: 24 Q: 7 R: 23 S: 14 T: 18 U: 26 V: 10 W: 56 X: 48 Y: 10 Z: 9 Z: 17 Z: 23 Z: 24 Z: 7 CC for partial structure against native data = 24.56 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.554, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.723, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.721, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3270 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: 13 5.100 1.743 0.488 0.266 0.833 0.500 CB 0.889 B: 6 8.449 1.922 0.110 0.829 1.000 0.800 CB 1.333 C: 23 28.918 2.043 0.583 0.796 0.955 0.636 CB 1.542 D: 23 15.126 1.988 0.839 0.541 0.727 0.455 CB 1.165 E: 20 16.902 1.927 0.632 0.568 0.895 0.579 CB 1.290 19 residues pruned to eliminate duplicates F: 8 9.275 1.880 0.409 0.719 0.857 0.571 CA 1.266 G: 7 9.207 2.147 0.402 0.563 0.833 0.667 N 1.409 5 residues pruned to eliminate duplicates H: 20 28.160 1.973 0.948 0.893 0.947 0.789 CB 1.273 20 residues pruned to eliminate duplicates I: 14 19.551 2.134 0.565 0.674 1.000 0.692 CB 1.383 J: 9 13.383 2.010 0.412 0.609 1.000 0.500 N 1.504 10 residues pruned to eliminate duplicates K: 28 19.228 2.003 0.688 0.469 0.889 0.630 CB 1.270 L: 15 29.398 2.291 0.503 0.914 1.000 1.000 CB 1.613 15 residues pruned to eliminate duplicates M: 15 20.505 1.935 0.783 0.790 0.857 0.571 N 1.437 N: 14 30.243 2.257 0.439 0.932 1.000 0.923 CB 1.804 14 residues pruned to eliminate duplicates O: 21 15.849 2.016 0.842 0.445 0.900 0.550 CB 1.122 21 residues pruned to eliminate duplicates P: 6 13.780 2.071 0.411 0.863 1.000 0.800 N 1.547 6 residues pruned to eliminate duplicates Q: 8 8.360 2.063 0.361 0.696 1.000 0.714 CB 0.941 R: 18 30.749 2.157 0.598 0.873 1.000 0.824 CB 1.576 18 residues pruned to eliminate duplicates S: 9 12.923 1.773 1.060 0.889 0.875 0.500 N 1.030 9 residues pruned to eliminate duplicates T: 17 10.010 1.795 0.310 0.611 0.938 0.750 CB 1.022 U: 11 12.393 1.934 0.211 0.809 0.900 0.800 CB 1.421 11 residues pruned to eliminate duplicates V: 6 12.320 2.122 0.846 0.785 1.000 0.600 CA 1.094 8 residues pruned to eliminate duplicates W: 6 9.195 1.699 0.329 0.730 1.000 1.000 CA 1.480 X: 16 20.586 1.974 0.742 0.916 1.000 0.867 CB 1.092 14 residues pruned to eliminate duplicates Y: 22 38.064 2.145 0.979 0.857 0.952 0.810 CB 1.514 23 residues pruned to eliminate duplicates 7 1.751 1.451 0.117 0.266 0.833 0.500 CB 0.692 ? Z: 24 22.213 1.811 0.534 0.883 0.957 0.826 CB 1.261 15 residues pruned to eliminate duplicates Z: 11 24.166 2.063 0.607 0.885 1.000 1.000 CB 1.663 10 residues pruned to eliminate duplicates Z: 12 15.370 1.895 0.547 0.796 0.909 0.636 CB 1.341 12 residues pruned to eliminate duplicates Z: 14 18.570 1.914 0.624 0.758 0.923 0.538 CB 1.428 Z: 15 29.103 2.102 0.657 0.868 0.929 0.786 CB 1.759 15 residues pruned to eliminate duplicates Z: 12 19.818 1.953 0.499 0.870 1.000 0.727 CB 1.490 12 residues pruned to eliminate duplicates Z: 7 10.438 2.177 0.625 0.522 1.000 1.000 CB 1.178 7 residues pruned to eliminate duplicates Z: 15 9.636 1.722 0.420 0.628 1.000 0.786 CB 0.934 8 residues pruned to eliminate duplicates Z: 13 16.094 1.801 0.446 0.867 0.917 0.833 N 1.424 11 residues pruned to eliminate duplicates Z: 15 11.475 1.868 0.220 0.509 0.929 0.714 CB 1.436 17 residues pruned to eliminate duplicates Z: 9 8.194 2.027 0.267 0.902 0.875 0.875 CB 0.920 9 residues pruned to eliminate duplicates Z: 20 27.300 2.065 0.591 0.881 0.895 0.789 CB 1.542 20 residues pruned to eliminate duplicates Z: 17 21.558 2.093 0.574 0.669 1.000 0.812 CB 1.400 17 residues pruned to eliminate duplicates Z: 12 15.261 1.870 0.548 0.860 1.000 0.727 CB 1.169 Z: 8 7.896 1.847 0.549 0.431 1.000 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 10 13.634 1.933 0.947 0.867 0.889 0.778 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 3.971 1.929 0.150 0.343 0.600 0.400 CB 1.582 Z: 10 7.720 1.898 0.686 0.453 0.778 0.444 CB 1.085 10 residues pruned to eliminate duplicates Z: 8 6.132 1.758 0.181 0.651 0.857 0.429 CB 1.131 Z: 20 25.575 1.996 0.549 0.917 0.947 0.895 CB 1.413 20 residues pruned to eliminate duplicates Z: 8 6.389 1.698 0.110 0.472 1.000 0.429 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 4.478 1.606 1.043 0.524 0.800 0.600 N 0.745 Z: 18 6.498 1.753 0.519 0.178 0.706 0.471 CB 1.238 17 residues pruned to eliminate duplicates Z: 7 5.623 1.629 0.479 0.600 0.833 0.333 CB 1.040 Z: 10 12.626 2.025 0.569 0.755 1.000 0.667 CB 1.055 Z: 14 9.531 2.136 0.670 0.404 0.846 0.615 CB 0.969 14 residues pruned to eliminate duplicates Z: 7 3.856 1.552 0.294 0.488 0.833 0.333 CB 0.952 Z: 13 20.214 2.029 0.558 0.873 0.917 0.750 CB 1.467 Z: 8 11.804 1.964 0.475 0.773 0.857 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 9 6.820 1.744 0.436 0.478 0.750 0.750 CB 1.313 Z: 9 11.422 1.868 0.326 0.897 1.000 1.000 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 8.638 1.765 0.238 0.565 0.900 0.500 CB 1.305 Z: 8 2.194 1.985 0.363 0.885 1.000 0.857 CB 0.221 Z: 26 25.142 1.828 0.838 0.800 0.840 0.560 CA 1.371 27 residues pruned to eliminate duplicates Z: 11 12.120 1.649 0.796 0.884 1.000 0.700 CB 0.935 11 residues pruned to eliminate duplicates Z: 19 9.879 1.789 0.439 0.508 0.722 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 7 15.888 1.816 1.032 0.788 1.000 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 12 13.526 1.590 0.412 0.863 1.000 0.818 N 1.332 Z: 12 7.804 1.974 0.558 0.513 1.000 0.636 CB 0.755 12 residues pruned to eliminate duplicates Z: 11 15.420 1.860 0.667 0.885 1.000 0.800 CB 1.135 Z: 16 11.431 1.676 0.768 0.699 0.800 0.600 CB 1.039 16 residues pruned to eliminate duplicates Z: 20 13.096 1.812 0.438 0.537 0.895 0.684 CB 1.243 15 residues pruned to eliminate duplicates Z: 22 28.764 1.914 0.691 0.852 0.952 0.714 CA 1.506 22 residues pruned to eliminate duplicates Z: 11 5.425 1.700 0.553 0.513 0.900 0.400 CB 0.712 Z: 22 37.623 2.111 0.750 0.916 1.000 0.714 CB 1.569 22 residues pruned to eliminate duplicates Z: 13 15.078 1.976 0.654 0.801 0.917 0.750 CB 1.117 13 residues pruned to eliminate duplicates Z: 6 2.912 1.661 0.138 0.520 0.600 0.200 CB 1.126 Z: 14 16.654 1.833 0.499 0.797 0.923 0.769 CA 1.404 14 residues pruned to eliminate duplicates Z: 9 8.220 1.595 0.132 0.842 1.000 1.000 N 1.201 Z: 8 5.885 1.617 0.104 0.669 0.857 0.714 CB 1.243 6 residues pruned to eliminate duplicates Z: 13 4.801 1.576 0.378 0.252 0.833 0.333 N 1.018 Z: 9 14.653 1.813 0.654 0.886 1.000 1.000 CA 1.247 8 residues pruned to eliminate duplicates Z: 7 5.673 1.828 0.360 0.627 0.833 0.500 N 0.992 Z: 19 35.076 2.158 0.778 0.844 0.944 0.833 CB 1.698 18 residues pruned to eliminate duplicates Z: 15 15.013 1.775 0.871 0.784 0.786 0.429 N 1.198 15 residues pruned to eliminate duplicates Z: 7 4.928 1.469 0.549 0.775 1.000 0.500 CB 0.694 7 residues pruned to eliminate duplicates Z: 7 6.462 1.740 0.556 0.675 0.833 0.500 CB 0.995 Z: 7 11.050 2.104 1.162 0.802 0.833 0.833 CB 0.914 Z: 6 8.714 2.171 0.167 0.475 1.000 0.800 CA 1.577 6 residues pruned to eliminate duplicates Z: 10 15.797 1.944 0.628 0.902 1.000 0.778 CB 1.187 10 residues pruned to eliminate duplicates Z: 9 20.229 2.000 0.547 0.900 1.000 1.000 CB 1.651 9 residues pruned to eliminate duplicates Z: 10 7.430 1.913 0.334 0.559 0.667 0.333 CB 1.375 9 residues pruned to eliminate duplicates Z: 11 7.260 1.785 0.398 0.498 0.900 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 7 8.492 1.903 0.304 0.719 1.000 1.000 CB 1.146 7 residues pruned to eliminate duplicates Z: 14 8.133 1.701 0.364 0.496 0.769 0.538 CB 1.270 10 residues pruned to eliminate duplicates Z: 21 29.612 2.045 0.907 0.716 0.900 0.750 CB 1.552 21 residues pruned to eliminate duplicates Z: 9 5.405 1.653 0.338 0.497 0.750 0.500 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 18.730 1.901 0.535 0.881 1.000 0.917 CB 1.342 13 residues pruned to eliminate duplicates Z: 8 16.975 2.001 0.939 0.853 1.000 0.857 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 5.038 1.669 0.582 0.304 0.778 0.556 N 1.017 10 residues pruned to eliminate duplicates Z: 23 32.850 1.919 0.990 0.856 0.955 0.682 N 1.417 24 residues pruned to eliminate duplicates Z: 9 4.524 1.643 0.930 0.218 0.750 0.250 CB 0.936 Z: 9 7.676 1.900 0.052 0.655 0.875 0.625 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 12.727 1.862 0.640 0.838 1.000 1.000 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 6.877 1.417 0.494 0.822 1.000 0.833 O 1.003 Z: 6 4.121 1.675 0.212 0.485 0.800 0.600 N 1.152 6 residues pruned to eliminate duplicates Z: 31 20.106 1.925 0.659 0.632 0.833 0.533 CB 1.219 32 residues pruned to eliminate duplicates Z: 17 6.505 1.600 0.173 0.557 0.875 0.438 CB 0.937 Z: 11 16.478 1.855 0.638 0.886 1.000 0.900 CB 1.237 12 residues pruned to eliminate duplicates Z: 6 3.976 1.748 0.738 0.471 0.600 0.600 N 1.005 Z: 8 4.459 1.591 0.159 0.670 1.000 0.714 CB 0.781 Z: 6 2.738 1.825 -0.099 0.409 0.800 0.600 CB 1.024 Z: 18 10.205 1.713 0.204 0.600 0.941 0.412 CB 1.159 19 residues pruned to eliminate duplicates Z: 6 19.006 1.987 1.111 0.829 1.000 0.800 CB 1.524 6 residues pruned to eliminate duplicates Z: 6 3.693 1.920 -0.076 0.373 0.800 0.400 CB 1.333 6 residues pruned to eliminate duplicates Z: 9 5.142 1.864 0.134 0.822 0.875 0.875 CB 0.743 Z: 12 18.798 2.010 0.571 0.860 1.000 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 14 10.766 1.708 0.583 0.694 0.846 0.538 CB 1.093 14 residues pruned to eliminate duplicates Z: 9 10.381 1.825 0.274 0.793 0.875 0.875 CB 1.395 8 residues pruned to eliminate duplicates Z: 7 2.670 1.924 0.132 0.246 0.833 0.500 CB 0.804 7 1.718 1.411 1.057 0.232 0.333 0.333 CB 0.990 ? Z: 8 9.215 1.815 0.513 0.680 1.000 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 7 3.188 1.709 0.562 0.244 0.500 0.333 CB 1.311 Z: 7 8.494 1.698 0.347 0.858 1.000 1.000 CB 1.117 6 residues pruned to eliminate duplicates Z: 11 4.954 1.803 -0.008 0.261 0.800 0.500 CB 1.440 Z: 11 5.516 1.955 0.625 0.551 0.700 0.400 CB 0.747 11 residues pruned to eliminate duplicates Z: 11 12.632 1.847 0.542 0.854 0.900 0.500 CB 1.151 11 residues pruned to eliminate duplicates 6 1.687 1.446 0.514 0.292 0.600 0.400 CB 0.726 ? Z: 6 8.037 1.711 0.361 0.742 1.000 0.600 CB 1.243 Z: 6 5.940 1.556 0.170 0.693 1.000 0.800 CB 1.223 Z: 26 32.354 1.893 0.914 0.838 0.920 0.640 CA 1.451 23 residues pruned to eliminate duplicates Z: 18 13.037 1.851 0.881 0.550 0.824 0.647 CB 1.051 18 residues pruned to eliminate duplicates Z: 8 5.669 1.854 0.163 0.295 0.857 0.286 CB 1.459 7 residues pruned to eliminate duplicates Z: 17 13.371 1.865 0.271 0.635 0.938 0.562 CB 1.325 17 residues pruned to eliminate duplicates Z: 10 10.104 1.799 0.284 0.828 0.889 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 14 16.358 1.956 0.666 0.841 0.846 0.462 CB 1.227 13 residues pruned to eliminate duplicates Z: 7 6.939 1.654 0.713 0.379 0.833 0.500 CB 1.365 Z: 11 17.188 1.967 0.604 0.663 1.000 0.600 CB 1.482 8 residues pruned to eliminate duplicates Z: 14 13.143 1.927 0.827 0.557 0.846 0.462 CB 1.158 15 residues pruned to eliminate duplicates Z: 6 2.824 1.507 0.019 0.467 1.000 0.600 CB 0.851 Z: 12 15.040 1.881 0.478 0.900 1.000 0.909 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 7.617 1.508 0.365 0.795 0.818 0.636 CB 1.053 12 residues pruned to eliminate duplicates Z: 11 5.385 1.642 0.641 0.216 0.800 0.400 CB 1.104 7 residues pruned to eliminate duplicates Z: 19 14.178 1.823 0.298 0.669 0.944 0.500 CB 1.279 18 residues pruned to eliminate duplicates Z: 7 2.390 1.724 0.271 0.209 0.667 0.333 CB 0.942 7 1.640 1.554 -0.109 0.252 0.833 0.500 CB 0.772 ? Z: 14 3.840 1.601 0.498 0.224 0.692 0.385 CB 0.886 Z: 8 6.060 1.611 0.326 0.611 0.857 0.714 CB 1.126 Z: 7 7.388 1.794 0.577 0.816 1.000 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 8 3.659 1.443 0.328 0.297 0.714 0.571 C 1.269 Z: 6 4.864 1.600 0.478 0.473 0.800 0.600 O 1.181 Z: 6 3.320 1.504 0.285 0.631 1.000 1.000 CB 0.679 Z: 9 7.865 1.694 0.588 0.612 0.875 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 8.758 1.813 0.133 0.866 1.000 1.000 CB 1.103 9 residues pruned to eliminate duplicates Z: 10 8.424 1.803 0.267 0.654 0.778 0.444 N 1.369 10 residues pruned to eliminate duplicates Z: 8 5.129 1.695 0.121 0.761 0.857 0.714 CB 0.943 7 1.832 1.611 0.567 0.329 0.833 0.500 CB 0.429 ? Z: 7 3.331 1.575 0.251 0.384 0.667 0.333 N 1.172 6 residues pruned to eliminate duplicates Z: 14 21.557 1.912 0.873 0.902 0.846 0.692 N 1.407 14 residues pruned to eliminate duplicates Z: 6 6.093 1.882 0.347 0.550 0.800 0.600 N 1.279 Z: 12 27.528 1.997 0.978 0.870 1.000 0.818 CA 1.534 12 residues pruned to eliminate duplicates Z: 7 4.570 1.733 0.281 0.704 1.000 0.833 CB 0.698 Z: 16 16.697 1.780 0.471 0.861 0.933 0.867 N 1.296 16 residues pruned to eliminate duplicates Z: 11 12.201 1.615 0.661 0.743 0.900 0.500 CA 1.286 10 residues pruned to eliminate duplicates Z: 15 12.391 1.725 0.253 0.818 0.857 0.857 O 1.356 14 residues pruned to eliminate duplicates Z: 13 11.519 1.550 0.571 0.775 0.917 0.667 CB 1.168 Z: 9 3.708 1.563 0.289 0.449 0.625 0.250 N 1.097 Z: 6 2.480 1.528 0.383 0.484 0.800 0.400 CB 0.667 Z: 9 4.120 1.796 0.379 0.442 0.875 0.625 CB 0.713 9 residues pruned to eliminate duplicates Z: 10 15.064 1.995 0.616 0.871 1.000 0.667 CB 1.136 11 residues pruned to eliminate duplicates 7 1.743 1.299 0.112 0.277 0.667 0.333 CB 0.950 ? Z: 7 2.704 1.514 0.274 0.442 0.667 0.500 CB 0.911 Z: 11 6.349 1.876 0.139 0.376 0.800 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 15 9.739 1.750 0.348 0.610 0.857 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 6 4.736 1.712 0.392 0.549 1.000 0.600 CB 0.847 Z: 8 6.023 1.857 0.046 0.652 1.000 0.429 CB 1.018 7 residues pruned to eliminate duplicates Z: 8 4.268 1.735 0.178 0.398 0.857 0.429 CB 1.025 Z: 14 7.457 1.670 0.393 0.521 0.769 0.692 CB 1.132 Z: 9 5.387 1.536 0.108 0.779 0.875 0.875 N 1.000 9 residues pruned to eliminate duplicates Z: 8 2.545 1.326 0.071 0.323 1.000 0.429 CB 0.823 Z: 12 10.598 1.858 -0.023 0.883 1.000 0.909 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 12.762 1.805 0.369 0.854 1.000 0.889 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 5.240 1.534 0.346 0.469 0.857 0.429 CB 1.155 Z: 7 5.136 1.538 0.524 0.514 0.833 0.667 C 1.059 Z: 9 7.999 1.699 0.691 0.380 0.750 0.500 O 1.492 9 residues pruned to eliminate duplicates Z: 11 7.103 1.743 0.039 0.568 0.900 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 2.933 1.314 0.338 0.461 0.800 0.400 O 0.970 6 residues pruned to eliminate duplicates Z: 7 2.716 1.350 0.271 0.608 0.667 0.500 CB 0.874 5 residues pruned to eliminate duplicates Z: 7 7.941 1.613 0.610 0.588 1.000 0.500 CA 1.147 7 residues pruned to eliminate duplicates Z: 8 2.396 1.524 0.177 0.207 0.857 0.286 CB 0.833 Z: 7 4.867 1.513 0.153 0.503 1.000 0.667 CB 1.136 Z: 15 6.378 1.854 0.065 0.300 0.857 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 8 6.895 1.606 0.679 0.470 0.857 0.429 N 1.163 Z: 9 2.369 1.615 1.256 0.445 0.500 0.500 CB 0.487 6 1.809 1.761 0.148 0.296 0.600 0.400 CB 0.839 ? Z: 8 3.134 1.468 0.079 0.408 0.857 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 13 5.571 1.589 0.316 0.385 0.750 0.500 CB 1.159 5 residues pruned to eliminate duplicates Z: 9 9.982 2.009 0.386 0.411 1.000 0.500 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 4.438 1.610 0.199 0.386 0.750 0.500 CB 1.222 9 residues pruned to eliminate duplicates Z: 14 5.804 1.821 0.684 0.440 0.692 0.385 CB 0.807 14 residues pruned to eliminate duplicates Z: 25 25.923 1.854 1.093 0.819 0.875 0.583 CB 1.182 25 residues pruned to eliminate duplicates Z: 10 8.829 1.924 0.271 0.304 0.889 0.444 CB 1.684 10 residues pruned to eliminate duplicates Z: 10 4.835 1.558 0.171 0.896 1.000 0.889 CB 0.633 Z: 6 5.616 2.033 -0.184 0.459 1.000 0.400 N 1.578 Z: 9 8.310 1.796 0.498 0.618 0.750 0.500 CB 1.302 Z: 6 5.104 1.644 0.230 0.889 1.000 1.000 CB 0.813 Z: 6 6.778 1.124 1.158 0.796 1.000 0.800 CA 0.964 Z: 6 3.339 1.617 0.238 0.444 0.800 0.800 CB 0.988 Z: 16 10.170 1.847 0.240 0.333 0.933 0.533 CB 1.475 19 residues pruned to eliminate duplicates Z: 18 12.064 1.676 0.438 0.613 0.941 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 6 7.625 1.712 0.374 0.584 1.000 0.800 CB 1.337 6 residues pruned to eliminate duplicates Z: 8 2.412 1.386 0.879 0.300 0.714 0.429 CB 0.613 Z: 9 3.104 1.515 0.409 0.187 0.625 0.250 O 1.198 Z: 6 4.622 1.548 0.965 0.406 0.600 0.200 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 6.005 1.466 0.657 0.865 0.800 0.600 CB 1.013 Z: 8 4.514 1.489 0.274 0.339 1.000 0.571 N 1.071 Z: 14 6.688 1.885 0.195 0.213 0.769 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 14 16.348 1.860 0.536 0.696 0.923 0.615 CB 1.437 13 residues pruned to eliminate duplicates Z: 10 5.860 1.678 0.444 0.409 0.667 0.333 N 1.330 Z: 6 2.392 1.062 0.383 0.505 1.000 0.800 CB 0.725 6 residues pruned to eliminate duplicates Z: 8 6.952 1.618 0.604 0.813 1.000 1.000 CB 0.771 Z: 8 3.594 1.633 0.438 0.538 1.000 0.429 CB 0.558 Z: 6 6.768 1.612 0.193 0.811 1.000 0.800 O 1.200 Z: 7 6.402 1.484 0.818 0.633 0.833 0.333 CA 1.026 7 residues pruned to eliminate duplicates Z: 9 5.535 1.596 0.448 0.617 0.750 0.250 CB 1.011 9 residues pruned to eliminate duplicates Z: 14 5.018 1.683 0.155 0.294 0.846 0.462 CB 1.066 22 residues pruned to eliminate duplicates Z: 11 8.070 1.726 0.281 0.511 0.800 0.600 CB 1.428 25 residues pruned to eliminate duplicates Z: 11 9.122 1.495 0.446 0.698 0.900 0.600 CB 1.238 9 residues pruned to eliminate duplicates Z: 13 19.436 2.135 0.518 0.751 1.000 0.833 CB 1.384 13 residues pruned to eliminate duplicates Z: 6 2.673 1.462 0.306 0.477 0.800 0.600 CB 0.801 Z: 9 8.884 1.620 0.583 0.870 1.000 0.750 CB 0.894 Z: 10 3.952 1.321 0.639 0.337 0.889 0.556 O 0.818 10 residues pruned to eliminate duplicates Z: 7 2.018 1.507 0.394 0.138 0.667 0.333 CB 0.922 Z: 6 4.118 1.288 0.895 0.438 1.000 0.400 N 0.804 Z: 12 12.890 1.553 0.464 0.842 1.000 0.727 N 1.274 12 residues pruned to eliminate duplicates Z: 6 11.115 1.561 1.217 0.854 1.000 0.600 N 1.061 6 residues pruned to eliminate duplicates Z: 9 8.132 1.532 0.420 0.790 0.875 0.875 CB 1.171 4 residues pruned to eliminate duplicates Z: 7 4.489 1.555 0.495 0.621 0.833 0.667 CB 0.844 Z: 8 3.986 1.777 0.339 0.314 0.571 0.429 CB 1.361 Z: 8 2.434 1.453 0.180 0.329 0.714 0.429 CB 0.906 Z: 11 12.284 2.024 0.797 0.664 0.800 0.500 CB 1.147 11 residues pruned to eliminate duplicates 6 1.168 1.182 0.648 0.381 0.600 0.400 CB 0.507 ? Z: 7 5.633 1.613 0.547 0.473 0.667 0.333 CB 1.421 Z: 6 12.015 2.214 0.282 0.880 1.000 1.000 CB 1.372 6 residues pruned to eliminate duplicates Z: 9 2.026 1.725 0.731 0.396 0.750 0.250 CB 0.357 6 1.308 1.261 0.294 0.525 0.800 0.600 CB 0.437 ? Z: 10 8.987 1.568 0.474 0.849 1.000 0.667 N 0.961 11 residues pruned to eliminate duplicates Z: 8 6.159 1.788 0.248 0.499 0.857 0.429 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 3.120 1.368 0.643 0.241 0.714 0.286 CB 0.991 Z: 9 6.724 1.688 0.294 0.408 1.000 0.625 CB 1.198 Z: 6 5.287 1.478 0.447 0.654 1.000 1.000 CB 0.958 6 residues pruned to eliminate duplicates Z: 10 9.591 1.706 0.495 0.785 0.889 0.889 CB 1.097 Z: 6 4.195 1.683 0.003 0.653 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 8 5.993 1.522 0.251 0.735 1.000 1.000 CB 0.963 Z: 7 2.850 1.467 0.040 0.223 1.000 0.667 CB 1.055 Z: 7 3.029 1.551 0.180 0.337 0.833 0.833 O 0.969 Z: 7 2.382 1.718 -0.302 0.349 0.833 0.333 CB 1.146 13 1.876 1.706 0.257 0.130 0.417 0.250 CB 0.962 ? Z: 17 10.233 1.722 0.350 0.483 0.938 0.625 CB 1.194 18 residues pruned to eliminate duplicates 6 1.328 1.197 0.080 0.435 0.800 0.600 C 0.614 ? Z: 10 7.472 1.493 0.739 0.842 1.000 0.889 CB 0.715 Z: 6 6.158 1.651 0.437 0.492 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 8.838 1.566 0.708 0.706 1.000 0.800 CB 1.226 7 residues pruned to eliminate duplicates Z: 16 12.118 1.821 0.223 0.698 0.933 0.667 CB 1.256 11 residues pruned to eliminate duplicates Z: 15 13.452 1.931 0.440 0.654 1.000 0.714 CB 1.120 15 residues pruned to eliminate duplicates Z: 8 2.802 1.334 0.135 0.433 0.714 0.714 N 1.050 Z: 6 4.096 1.465 0.545 0.722 0.800 0.400 N 0.828 6 residues pruned to eliminate duplicates Z: 22 32.869 2.092 0.992 0.895 0.952 0.762 CB 1.296 24 residues pruned to eliminate duplicates Z: 6 5.587 1.851 0.246 0.510 0.800 0.600 CB 1.341 Z: 8 7.839 1.735 0.742 0.796 0.857 0.286 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 4.737 1.650 0.274 0.517 1.000 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 6 3.214 1.130 0.587 0.581 0.800 0.400 O 0.926 Z: 12 4.247 1.566 0.299 0.450 0.818 0.545 CB 0.810 Z: 7 3.162 1.267 0.480 0.759 0.833 0.833 O 0.656 Z: 10 6.048 1.540 0.496 0.438 1.000 0.444 CB 0.933 16 residues pruned to eliminate duplicates Z: 6 2.491 1.567 0.739 0.671 0.800 0.600 CB 0.437 Using tripeptides from previous cycle as seeds Z: 6 2.324 1.694 0.249 0.275 0.600 0.400 CB 1.056 6 residues pruned to eliminate duplicates Z: 8 8.045 2.091 0.406 0.625 1.000 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 8 7.180 1.953 0.376 0.689 1.000 0.714 CB 0.849 8 residues pruned to eliminate duplicates Z: 7 12.044 2.022 0.512 0.689 1.000 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 17 7.973 1.703 0.472 0.558 0.938 0.812 CB 0.802 17 residues pruned to eliminate duplicates Z: 11 9.310 1.920 0.491 0.599 1.000 0.900 CB 0.936 11 residues pruned to eliminate duplicates Z: 14 9.999 1.738 0.386 0.571 1.000 0.615 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 14.149 1.860 1.170 0.689 1.000 0.600 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 8.763 1.699 0.441 0.781 1.000 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 23 9.772 1.978 0.341 0.445 0.773 0.636 CB 1.076 26 residues pruned to eliminate duplicates Z: 6 6.319 1.656 0.345 0.784 0.800 0.800 CB 1.235 6 residues pruned to eliminate duplicates Z: 7 4.765 1.702 0.873 0.462 0.667 0.667 CB 0.952 7 residues pruned to eliminate duplicates 6 1.912 1.673 0.234 0.541 0.800 0.600 CB 0.497 ? Z: 7 9.555 1.785 0.678 0.729 0.833 0.833 CB 1.272 8 residues pruned to eliminate duplicates Z: 6 4.011 1.370 0.297 0.730 1.000 0.600 CB 0.821 4 residues pruned to eliminate duplicates Z: 6 3.505 1.294 0.413 0.641 1.000 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 15 4.145 1.588 0.274 0.373 0.714 0.286 CB 0.878 26 residues pruned to eliminate duplicates Z: 6 6.572 1.547 0.379 0.689 1.000 0.800 N 1.159 6 residues pruned to eliminate duplicates Z: 6 5.344 1.518 0.147 0.682 1.000 1.000 CB 1.161 6 residues pruned to eliminate duplicates Z: 6 4.958 1.614 0.385 0.541 0.800 0.800 N 1.191 6 residues pruned to eliminate duplicates Z: 8 10.957 1.726 0.599 0.728 0.857 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 11 10.534 1.508 0.565 0.744 0.900 0.500 N 1.260 11 residues pruned to eliminate duplicates Z: 10 7.806 1.487 0.360 0.635 1.000 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 9 10.768 1.652 0.423 0.746 1.000 0.750 CB 1.300 9 residues pruned to eliminate duplicates 7 1.006 1.550 0.360 0.228 0.667 0.500 CB 0.401 ? Z: 7 3.948 1.634 0.205 0.325 0.833 0.167 O 1.191 7 residues pruned to eliminate duplicates Z: 7 4.177 1.639 0.025 0.479 0.833 0.667 O 1.245 6 residues pruned to eliminate duplicates Z: 6 5.460 1.415 0.408 0.818 0.800 0.600 O 1.162 5 residues pruned to eliminate duplicates Z: 7 9.969 1.686 0.345 0.798 1.000 0.500 CA 1.383 7 residues pruned to eliminate duplicates Z: 7 10.635 1.707 0.376 0.817 1.000 0.833 CA 1.404 8 residues pruned to eliminate duplicates Z: 7 12.085 1.705 0.552 0.795 1.000 0.667 CA 1.440 7 residues pruned to eliminate duplicates Z: 15 12.433 1.697 0.414 0.833 0.929 0.714 CB 1.118 14 residues pruned to eliminate duplicates Z: 17 15.146 1.740 0.387 0.852 0.938 0.812 CB 1.238 17 residues pruned to eliminate duplicates Z: 17 15.139 1.702 0.385 0.838 1.000 0.812 CB 1.199 17 residues pruned to eliminate duplicates Z: 14 14.647 1.803 0.414 0.827 0.923 0.692 CB 1.300 14 residues pruned to eliminate duplicates Z: 13 15.491 1.782 0.635 0.714 0.917 0.833 N 1.379 13 residues pruned to eliminate duplicates Z: 14 14.812 1.816 0.488 0.850 0.923 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 16 12.024 1.748 0.159 0.809 0.933 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 10 18.721 1.869 0.900 0.857 0.889 0.556 N 1.457 10 residues pruned to eliminate duplicates Z: 16 17.028 1.743 0.670 0.743 0.933 0.600 N 1.302 16 residues pruned to eliminate duplicates Z: 16 17.665 1.773 0.513 0.785 0.933 0.867 CB 1.418 16 residues pruned to eliminate duplicates Z: 13 16.523 1.842 0.700 0.723 1.000 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 16 16.718 1.805 0.650 0.730 1.000 0.533 CB 1.178 16 residues pruned to eliminate duplicates Z: 15 15.936 1.827 0.696 0.727 0.857 0.429 CB 1.307 15 residues pruned to eliminate duplicates Z: 14 22.252 1.845 0.928 0.776 1.000 0.692 CB 1.360 14 residues pruned to eliminate duplicates Z: 8 2.247 1.363 1.223 0.071 0.571 0.000 CB 0.858 2 residues pruned to eliminate duplicates Z: 7 6.054 1.625 0.528 0.582 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 8 4.281 1.642 0.475 0.463 0.571 0.286 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 5.294 1.744 0.214 0.485 0.833 0.333 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 6.626 1.657 0.467 0.616 0.833 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 8.354 1.552 0.819 0.755 1.000 0.500 CB 0.963 8 residues pruned to eliminate duplicates Z: 7 2.013 1.445 0.807 0.557 0.333 0.000 CB 0.893 5 residues pruned to eliminate duplicates Z: 9 5.033 1.533 0.501 0.466 0.750 0.250 N 1.068 9 residues pruned to eliminate duplicates Z: 20 14.411 1.808 0.369 0.579 0.947 0.421 CB 1.307 32 residues pruned to eliminate duplicates Z: 7 10.556 1.639 0.773 0.642 1.000 0.333 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 7.756 1.395 0.837 0.790 1.000 0.286 CB 0.887 8 residues pruned to eliminate duplicates Z: 19 17.213 1.825 0.397 0.640 1.000 0.444 CB 1.395 19 residues pruned to eliminate duplicates Z: 7 5.325 1.786 0.605 0.244 0.833 0.500 CB 1.224 7 residues pruned to eliminate duplicates Z: 18 13.967 1.872 0.382 0.589 0.882 0.471 CB 1.363 18 residues pruned to eliminate duplicates Z: 17 13.664 1.896 0.310 0.676 0.875 0.500 CB 1.337 17 residues pruned to eliminate duplicates Z: 20 14.588 1.854 0.304 0.569 0.947 0.421 CB 1.366 20 residues pruned to eliminate duplicates Z: 20 12.190 1.812 0.355 0.594 0.789 0.368 CB 1.319 20 residues pruned to eliminate duplicates Z: 20 13.104 1.810 0.288 0.545 0.895 0.474 CB 1.379 20 residues pruned to eliminate duplicates Z: 18 10.240 1.842 0.316 0.554 0.765 0.412 CB 1.271 18 residues pruned to eliminate duplicates Z: 21 11.897 1.762 0.345 0.545 0.850 0.300 CB 1.265 21 residues pruned to eliminate duplicates Z: 18 9.385 1.790 0.212 0.492 0.765 0.588 CB 1.385 18 residues pruned to eliminate duplicates Z: 19 14.832 1.804 0.368 0.589 0.944 0.444 CB 1.378 19 residues pruned to eliminate duplicates Z: 8 5.273 1.583 0.226 0.531 0.857 0.429 N 1.161 13 residues pruned to eliminate duplicates Z: 6 6.845 1.543 0.228 0.753 1.000 0.800 N 1.289 6 residues pruned to eliminate duplicates Z: 8 7.786 1.573 0.391 0.720 0.857 0.857 C 1.285 9 residues pruned to eliminate duplicates Z: 7 8.012 1.702 0.398 0.681 0.833 0.667 N 1.397 8 residues pruned to eliminate duplicates Z: 7 7.171 1.602 0.223 0.557 1.000 0.667 CB 1.414 6 residues pruned to eliminate duplicates Z: 10 7.899 1.607 0.278 0.767 1.000 0.667 CB 1.011 10 residues pruned to eliminate duplicates Z: 7 4.217 1.396 1.038 0.585 1.000 0.500 CB 0.558 7 residues pruned to eliminate duplicates Z: 9 5.402 1.666 0.079 0.834 1.000 0.750 CB 0.796 9 residues pruned to eliminate duplicates Z: 6 3.918 1.772 0.038 0.869 1.000 1.000 CB 0.695 6 residues pruned to eliminate duplicates Z: 9 6.386 1.692 0.211 0.717 0.875 0.500 CB 1.035 8 residues pruned to eliminate duplicates Z: 15 18.512 1.860 0.688 0.815 1.000 0.786 CB 1.198 15 residues pruned to eliminate duplicates Z: 8 5.396 1.918 0.078 0.321 0.857 0.000 CB 1.401 Z: 15 16.871 1.885 0.510 0.810 0.929 0.786 CB 1.303 15 residues pruned to eliminate duplicates Z: 21 9.725 1.866 0.516 0.356 0.700 0.400 CB 1.283 30 residues pruned to eliminate duplicates Z: 22 12.618 1.859 0.556 0.523 0.810 0.571 CB 1.149 22 residues pruned to eliminate duplicates Z: 31 23.617 1.925 0.620 0.589 0.933 0.667 CB 1.361 41 residues pruned to eliminate duplicates Z: 14 20.624 1.979 0.713 0.788 1.000 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 19 15.642 1.948 0.594 0.589 0.889 0.611 CB 1.227 19 residues pruned to eliminate duplicates Z: 21 18.402 1.908 0.734 0.578 0.850 0.500 CB 1.358 21 residues pruned to eliminate duplicates Z: 21 16.958 1.856 0.612 0.600 0.850 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 17 8.592 1.832 0.725 0.312 0.688 0.312 N 1.218 17 residues pruned to eliminate duplicates Z: 10 10.483 1.937 1.133 0.446 0.778 0.556 CB 1.149 10 residues pruned to eliminate duplicates Z: 18 18.902 1.932 0.866 0.600 0.882 0.471 CB 1.310 18 residues pruned to eliminate duplicates Z: 14 13.433 1.833 0.876 0.409 0.923 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 8.819 1.878 0.822 0.357 0.818 0.182 N 1.108 12 residues pruned to eliminate duplicates Z: 18 18.048 1.946 0.789 0.639 0.941 0.412 CB 1.173 18 residues pruned to eliminate duplicates Z: 29 14.681 1.838 0.484 0.482 0.786 0.464 CB 1.317 29 residues pruned to eliminate duplicates Z: 7 7.609 1.790 0.992 0.455 0.667 0.500 N 1.368 7 residues pruned to eliminate duplicates Z: 13 12.613 1.957 0.288 0.771 0.917 0.833 CB 1.240 12 residues pruned to eliminate duplicates Z: 7 4.843 1.495 0.282 0.459 1.000 0.833 CA 1.076 7 residues pruned to eliminate duplicates Z: 19 15.134 1.874 0.364 0.579 0.889 0.611 N 1.456 18 residues pruned to eliminate duplicates Z: 7 12.400 1.723 0.744 0.855 1.000 0.667 O 1.243 6 residues pruned to eliminate duplicates Z: 9 11.180 1.642 0.495 0.847 1.000 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 4.663 1.542 0.675 0.474 0.778 0.556 CB 0.794 10 residues pruned to eliminate duplicates Z: 11 5.825 1.606 0.470 0.554 0.800 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 8 6.525 1.789 0.574 0.650 0.857 0.571 CB 0.889 8 residues pruned to eliminate duplicates Z: 14 6.284 1.589 0.384 0.608 0.769 0.462 CB 0.930 14 residues pruned to eliminate duplicates Z: 16 8.456 1.628 0.400 0.602 0.933 0.667 CB 0.932 15 residues pruned to eliminate duplicates Z: 7 6.675 1.625 0.813 0.808 0.833 0.667 CB 0.848 7 residues pruned to eliminate duplicates Z: 15 11.750 1.634 0.615 0.734 0.929 0.714 CB 1.038 14 residues pruned to eliminate duplicates Z: 19 13.180 1.653 0.819 0.828 0.889 0.667 CB 0.875 26 residues pruned to eliminate duplicates Z: 20 13.499 1.619 0.506 0.872 1.000 0.947 CB 0.926 20 residues pruned to eliminate duplicates Z: 10 3.995 1.541 0.236 0.611 0.889 0.556 N 0.708 10 residues pruned to eliminate duplicates Z: 10 3.605 1.507 0.358 0.536 0.778 0.333 N 0.729 10 residues pruned to eliminate duplicates Z: 9 7.504 1.678 0.047 0.774 1.000 0.250 CB 1.185 9 residues pruned to eliminate duplicates Z: 10 6.548 1.528 0.423 0.605 0.778 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 7.501 1.654 0.233 0.676 1.000 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 5.322 1.726 0.186 0.714 1.000 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 11 6.355 1.516 0.551 0.527 0.800 0.100 CB 1.040 11 residues pruned to eliminate duplicates Z: 10 6.799 1.573 0.544 0.592 0.889 0.333 CB 0.961 11 residues pruned to eliminate duplicates Z: 13 10.090 1.614 0.594 0.736 0.833 0.667 CB 1.100 14 residues pruned to eliminate duplicates Z: 10 8.257 1.705 0.701 0.758 0.778 0.556 CB 0.971 10 residues pruned to eliminate duplicates Z: 11 12.407 1.974 0.591 0.526 0.900 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 10 9.457 1.956 0.390 0.488 0.778 0.444 CB 1.509 10 residues pruned to eliminate duplicates Z: 10 12.891 2.036 0.484 0.497 1.000 0.444 CB 1.426 10 residues pruned to eliminate duplicates Z: 10 12.727 1.948 0.624 0.573 0.889 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 7 12.467 2.135 0.682 0.750 1.000 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 14 7.591 1.832 0.429 0.436 0.692 0.385 CB 1.241 14 residues pruned to eliminate duplicates Z: 11 13.624 2.016 0.495 0.518 1.000 0.500 CB 1.404 11 residues pruned to eliminate duplicates Z: 13 10.369 1.885 0.560 0.446 0.917 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 12 12.641 1.942 0.502 0.554 0.909 0.727 CB 1.365 11 residues pruned to eliminate duplicates Z: 10 10.817 1.979 -0.035 0.870 1.000 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 21 13.161 1.816 0.408 0.544 0.900 0.650 CB 1.225 17 residues pruned to eliminate duplicates Z: 13 14.869 1.764 0.405 0.876 1.000 0.667 CB 1.258 12 residues pruned to eliminate duplicates Z: 11 16.456 1.948 0.429 0.865 1.000 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 17 14.034 1.956 0.450 0.547 0.875 0.562 CB 1.350 17 residues pruned to eliminate duplicates Z: 18 14.238 1.916 0.372 0.675 0.882 0.471 CB 1.267 18 residues pruned to eliminate duplicates Z: 18 12.377 1.950 0.402 0.592 0.765 0.529 CB 1.314 18 residues pruned to eliminate duplicates Z: 18 13.936 1.947 0.415 0.543 0.941 0.412 CB 1.250 18 residues pruned to eliminate duplicates Z: 17 15.286 1.940 0.428 0.599 0.938 0.562 CB 1.339 21 residues pruned to eliminate duplicates Z: 15 13.511 1.883 0.362 0.634 0.929 0.357 CB 1.337 15 residues pruned to eliminate duplicates Z: 18 13.586 1.938 0.367 0.590 0.941 0.529 CB 1.212 17 residues pruned to eliminate duplicates Z: 9 2.433 1.507 0.256 0.313 0.750 0.250 CB 0.746 9 residues pruned to eliminate duplicates Z: 18 9.997 1.910 0.425 0.484 0.824 0.412 CB 1.100 18 residues pruned to eliminate duplicates Z: 16 11.835 1.926 0.696 0.559 0.933 0.533 CB 0.947 16 residues pruned to eliminate duplicates 6 1.802 1.481 0.029 0.600 0.600 0.000 CB 0.801 ? Z: 15 11.181 1.742 0.752 0.550 0.714 0.429 N 1.305 15 residues pruned to eliminate duplicates Z: 11 9.356 1.804 0.745 0.575 0.700 0.400 CA 1.249 11 residues pruned to eliminate duplicates Z: 15 21.103 1.962 0.815 0.706 0.929 0.643 N 1.415 15 residues pruned to eliminate duplicates Z: 8 12.949 2.069 0.500 0.590 0.857 0.143 N 1.688 8 residues pruned to eliminate duplicates Z: 11 9.864 1.877 0.697 0.618 0.700 0.300 N 1.251 11 residues pruned to eliminate duplicates Z: 12 14.856 1.787 0.850 0.557 0.909 0.273 N 1.410 12 residues pruned to eliminate duplicates Z: 16 19.939 2.000 0.637 0.699 0.867 0.667 N 1.514 18 residues pruned to eliminate duplicates Z: 15 17.214 1.878 0.868 0.758 0.857 0.571 CA 1.216 15 residues pruned to eliminate duplicates Z: 14 15.201 1.851 0.863 0.827 0.769 0.615 N 1.198 14 residues pruned to eliminate duplicates Z: 16 16.262 1.948 0.656 0.744 0.800 0.467 N 1.309 16 residues pruned to eliminate duplicates Z: 19 16.340 1.917 0.594 0.663 0.778 0.389 N 1.393 19 residues pruned to eliminate duplicates Z: 9 6.778 1.825 0.824 0.477 0.625 0.250 N 1.179 9 residues pruned to eliminate duplicates Z: 23 25.884 1.948 0.757 0.788 0.864 0.591 N 1.450 23 residues pruned to eliminate duplicates Z: 22 30.508 1.959 0.933 0.778 0.905 0.571 N 1.520 22 residues pruned to eliminate duplicates Z: 21 24.126 1.989 0.801 0.748 0.800 0.600 N 1.508 21 residues pruned to eliminate duplicates Z: 15 29.322 1.965 1.070 0.849 1.000 0.643 N 1.428 15 residues pruned to eliminate duplicates Z: 21 34.421 2.014 0.920 0.787 0.950 0.450 N 1.628 21 residues pruned to eliminate duplicates Z: 8 7.761 1.924 0.427 0.562 0.714 0.429 N 1.408 8 residues pruned to eliminate duplicates Z: 25 31.556 1.868 0.936 0.806 0.958 0.542 CB 1.423 25 residues pruned to eliminate duplicates Z: 23 32.194 1.897 1.070 0.822 0.955 0.636 CB 1.385 23 residues pruned to eliminate duplicates Z: 13 12.663 1.853 0.710 0.629 0.917 0.417 N 1.115 13 residues pruned to eliminate duplicates Z: 6 5.087 1.481 0.644 0.656 0.800 0.800 N 1.010 6 residues pruned to eliminate duplicates Z: 8 7.351 1.477 0.854 0.635 1.000 0.571 N 0.894 8 residues pruned to eliminate duplicates Z: 8 8.253 1.657 0.223 0.704 1.000 0.714 CB 1.278 6 residues pruned to eliminate duplicates Z: 7 6.386 1.688 -0.053 0.817 1.000 1.000 O 1.237 7 residues pruned to eliminate duplicates Z: 7 3.731 1.624 0.051 0.353 1.000 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 6.352 1.528 0.591 0.408 0.875 0.500 N 1.163 8 residues pruned to eliminate duplicates Z: 7 8.181 1.677 0.477 0.863 1.000 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 12 6.782 1.499 0.364 0.680 0.909 0.727 CB 0.932 9 residues pruned to eliminate duplicates Z: 10 9.733 1.547 0.528 0.844 1.000 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 12 12.571 1.698 0.503 0.866 0.909 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 10 12.626 1.859 0.541 0.866 1.000 0.778 CB 1.076 11 residues pruned to eliminate duplicates Z: 11 11.815 1.909 0.537 0.874 1.000 0.700 CB 0.927 10 residues pruned to eliminate duplicates Z: 17 26.661 1.952 0.793 0.890 1.000 0.750 CB 1.370 17 residues pruned to eliminate duplicates Z: 23 17.788 1.948 0.767 0.595 0.818 0.500 CB 1.230 23 residues pruned to eliminate duplicates Z: 25 27.559 2.054 0.700 0.738 0.917 0.792 CB 1.420 25 residues pruned to eliminate duplicates Z: 16 22.942 1.975 0.734 0.924 1.000 1.000 CB 1.214 16 residues pruned to eliminate duplicates Z: 19 14.819 2.047 0.532 0.578 0.889 0.722 CB 1.163 19 residues pruned to eliminate duplicates Z: 21 23.085 2.123 0.735 0.583 0.900 0.550 CB 1.437 21 residues pruned to eliminate duplicates Z: 24 26.260 2.071 0.683 0.706 0.957 0.783 CB 1.362 24 residues pruned to eliminate duplicates Z: 18 16.254 2.088 0.586 0.469 0.765 0.588 CB 1.606 18 residues pruned to eliminate duplicates Z: 17 17.996 2.046 0.471 0.507 0.938 0.688 CB 1.583 17 residues pruned to eliminate duplicates Z: 21 19.387 1.972 0.509 0.736 0.950 0.700 CB 1.241 21 residues pruned to eliminate duplicates Z: 22 21.977 2.029 0.802 0.595 0.857 0.476 CB 1.398 22 residues pruned to eliminate duplicates Z: 22 22.047 1.906 0.669 0.661 0.905 0.667 CB 1.440 22 residues pruned to eliminate duplicates Z: 19 14.278 2.127 0.592 0.409 0.889 0.389 CB 1.231 18 residues pruned to eliminate duplicates Z: 6 6.769 1.710 0.883 0.288 0.800 0.600 O 1.491 6 residues pruned to eliminate duplicates Z: 27 18.306 1.956 0.535 0.648 0.846 0.692 CB 1.231 27 residues pruned to eliminate duplicates Z: 12 10.259 1.909 0.501 0.363 0.818 0.455 CB 1.528 12 residues pruned to eliminate duplicates Z: 26 20.857 2.046 0.519 0.620 0.880 0.560 CB 1.362 26 residues pruned to eliminate duplicates Z: 23 13.051 2.006 0.526 0.417 0.773 0.409 CB 1.283 23 residues pruned to eliminate duplicates Z: 24 13.231 1.942 0.629 0.343 0.870 0.217 CB 1.190 22 residues pruned to eliminate duplicates Z: 18 26.292 2.138 0.448 0.782 0.882 0.882 CB 1.821 16 residues pruned to eliminate duplicates Z: 24 23.769 2.040 0.367 0.786 0.957 0.826 CB 1.444 24 residues pruned to eliminate duplicates Z: 15 33.540 2.307 0.540 0.911 1.000 1.000 CB 1.788 17 residues pruned to eliminate duplicates Z: 23 21.837 1.951 0.262 0.907 1.000 0.864 CB 1.345 23 residues pruned to eliminate duplicates Z: 17 26.726 2.146 0.499 0.790 1.000 1.000 CB 1.609 17 residues pruned to eliminate duplicates Z: 21 35.170 2.121 0.875 0.731 1.000 0.650 CB 1.606 21 residues pruned to eliminate duplicates Z: 20 29.257 2.177 0.697 0.738 0.947 0.842 CB 1.549 20 residues pruned to eliminate duplicates Z: 21 31.996 2.164 0.786 0.742 0.900 0.800 N 1.655 21 residues pruned to eliminate duplicates Z: 21 33.193 2.152 0.738 0.743 1.000 0.900 CB 1.597 21 residues pruned to eliminate duplicates Z: 21 25.810 2.053 0.750 0.656 0.900 0.800 N 1.545 21 residues pruned to eliminate duplicates Z: 22 36.700 2.150 0.737 0.767 1.000 0.810 CB 1.692 22 residues pruned to eliminate duplicates Z: 21 34.482 2.159 0.795 0.762 1.000 0.850 CB 1.577 21 residues pruned to eliminate duplicates Z: 20 31.873 2.107 0.863 0.746 0.947 0.684 CB 1.578 20 residues pruned to eliminate duplicates Z: 20 32.577 2.203 0.812 0.735 0.947 0.842 CB 1.600 20 residues pruned to eliminate duplicates Z: 17 20.389 1.990 1.035 0.602 0.812 0.625 CB 1.406 17 residues pruned to eliminate duplicates Z: 18 25.057 2.045 1.076 0.591 0.824 0.647 CB 1.593 18 residues pruned to eliminate duplicates Z: 22 33.454 2.086 0.960 0.741 1.000 0.667 N 1.438 22 residues pruned to eliminate duplicates Z: 29 31.541 2.082 0.766 0.706 0.929 0.679 CB 1.448 30 residues pruned to eliminate duplicates Z: 21 40.353 2.149 0.982 0.912 1.000 0.700 CB 1.500 31 residues pruned to eliminate duplicates Z: 22 28.374 2.034 0.932 0.869 0.857 0.429 CB 1.343 22 residues pruned to eliminate duplicates Z: 17 10.219 1.728 1.172 0.493 0.688 0.312 CB 0.998 17 residues pruned to eliminate duplicates Z: 7 11.059 2.122 1.131 0.319 0.833 0.333 CA 1.463 7 residues pruned to eliminate duplicates Z: 10 7.023 1.872 1.070 0.445 0.556 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 16 8.965 1.837 0.462 0.401 0.733 0.267 CB 1.305 16 residues pruned to eliminate duplicates Z: 12 17.437 2.136 0.701 0.688 0.909 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 14 13.343 1.859 0.604 0.592 0.923 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 14 10.245 1.925 0.858 0.463 0.615 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 12 15.458 1.971 0.566 0.691 0.909 0.545 CB 1.395 12 residues pruned to eliminate duplicates Z: 28 19.846 2.040 0.699 0.499 0.889 0.519 CB 1.241 28 residues pruned to eliminate duplicates Z: 40 22.603 1.994 0.857 0.436 0.846 0.538 CB 1.233 43 residues pruned to eliminate duplicates Z: 12 28.395 2.093 0.925 0.860 1.000 0.909 CA 1.562 12 residues pruned to eliminate duplicates Z: 26 19.236 2.080 0.853 0.516 0.880 0.520 CB 1.117 26 residues pruned to eliminate duplicates Z: 26 28.272 2.144 0.838 0.585 0.960 0.720 CB 1.377 27 residues pruned to eliminate duplicates Z: 6 2.434 1.458 1.373 0.295 0.600 0.200 N 0.659 Z: 33 19.814 1.994 0.669 0.523 0.875 0.625 CB 1.175 39 residues pruned to eliminate duplicates Z: 29 21.817 2.060 0.934 0.509 0.857 0.464 CB 1.197 29 residues pruned to eliminate duplicates Z: 20 16.169 1.918 0.845 0.427 0.842 0.421 CB 1.343 20 residues pruned to eliminate duplicates Z: 7 12.432 2.018 0.603 0.587 1.000 0.833 CB 1.444 7 residues pruned to eliminate duplicates Z: 16 8.603 1.830 0.232 0.288 0.800 0.533 N 1.564 16 residues pruned to eliminate duplicates Z: 18 7.159 1.869 0.204 0.224 0.765 0.529 CB 1.393 13 residues pruned to eliminate duplicates Z: 7 3.643 1.618 0.095 0.646 0.667 0.167 CB 1.100 Z: 6 5.637 1.625 0.364 0.611 0.800 0.200 CB 1.279 7 residues pruned to eliminate duplicates Z: 10 4.807 1.580 0.320 0.368 0.778 0.333 CB 1.138 5 residues pruned to eliminate duplicates Z: 7 3.741 1.735 0.138 0.313 0.833 0.333 CB 1.142 7 residues pruned to eliminate duplicates Z: 22 8.852 1.843 0.186 0.282 0.857 0.286 CB 1.318 33 residues pruned to eliminate duplicates Z: 6 3.750 1.911 0.173 0.185 0.800 0.200 CB 1.365 6 residues pruned to eliminate duplicates Z: 17 9.067 1.848 0.289 0.299 0.875 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 6 4.487 1.664 0.283 0.620 1.000 0.800 CB 0.839 6 residues pruned to eliminate duplicates Z: 10 6.056 1.598 0.420 0.702 0.889 0.556 CB 0.834 10 residues pruned to eliminate duplicates Z: 9 6.442 1.693 0.522 0.787 0.875 0.625 CB 0.785 9 residues pruned to eliminate duplicates Z: 10 7.457 1.623 0.358 0.824 1.000 0.667 CB 0.852 9 residues pruned to eliminate duplicates Z: 11 7.580 1.581 0.540 0.757 1.000 0.600 CB 0.784 11 residues pruned to eliminate duplicates Z: 9 7.577 1.699 0.606 0.743 1.000 0.500 CB 0.790 9 residues pruned to eliminate duplicates Z: 10 5.838 1.613 0.407 0.734 1.000 0.667 CB 0.695 10 residues pruned to eliminate duplicates Z: 10 6.469 1.615 0.448 0.706 0.889 0.556 CB 0.860 10 residues pruned to eliminate duplicates Z: 10 8.671 1.919 0.467 0.499 0.778 0.667 N 1.321 9 residues pruned to eliminate duplicates Z: 8 15.887 2.080 0.540 0.691 0.857 0.857 N 1.836 8 residues pruned to eliminate duplicates Z: 9 13.920 2.067 0.456 0.690 0.875 0.875 CB 1.570 9 residues pruned to eliminate duplicates Z: 10 11.499 1.954 0.428 0.564 0.889 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 20 18.267 2.004 0.509 0.602 0.895 0.632 N 1.406 19 residues pruned to eliminate duplicates Z: 7 14.949 1.980 0.511 0.716 1.000 0.333 CB 1.678 7 residues pruned to eliminate duplicates Z: 7 17.594 2.052 0.739 0.756 1.000 0.833 CB 1.604 7 residues pruned to eliminate duplicates Z: 13 22.116 1.952 0.718 0.706 1.000 0.833 CA 1.579 14 residues pruned to eliminate duplicates Z: 12 23.319 2.048 0.580 0.823 1.000 0.818 CB 1.643 12 residues pruned to eliminate duplicates Z: 16 21.438 2.064 0.763 0.623 1.000 0.733 CB 1.355 15 residues pruned to eliminate duplicates Z: 12 22.018 2.008 0.839 0.796 0.909 0.818 CB 1.526 13 residues pruned to eliminate duplicates Z: 12 18.843 1.979 0.830 0.784 1.000 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 10 12.410 1.978 0.511 0.841 0.778 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 17 22.948 2.104 0.571 0.727 1.000 0.625 CB 1.415 16 residues pruned to eliminate duplicates Z: 13 19.774 1.921 0.728 0.885 1.000 0.833 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 21.140 1.871 0.727 0.874 1.000 0.818 CB 1.435 12 residues pruned to eliminate duplicates Z: 10 12.550 1.939 0.630 0.744 0.778 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 17 22.040 2.116 0.678 0.719 0.875 0.750 CB 1.456 17 residues pruned to eliminate duplicates Z: 7 6.216 1.651 0.063 0.725 1.000 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 3.594 1.659 0.029 0.506 1.000 0.200 N 0.936 6 residues pruned to eliminate duplicates Z: 10 4.385 1.508 0.092 0.580 1.000 0.667 N 0.822 10 residues pruned to eliminate duplicates Z: 11 6.530 1.534 0.301 0.537 0.900 0.500 N 1.109 11 residues pruned to eliminate duplicates Z: 11 8.084 1.646 0.280 0.632 1.000 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 18 8.913 1.690 0.303 0.579 0.824 0.471 CB 1.105 15 residues pruned to eliminate duplicates Z: 11 8.684 1.578 0.564 0.838 0.900 0.800 N 0.924 12 residues pruned to eliminate duplicates Z: 10 6.763 1.603 0.212 0.874 1.000 0.667 N 0.845 10 residues pruned to eliminate duplicates Z: 11 3.671 1.804 -0.140 0.418 0.800 0.400 CB 1.019 11 residues pruned to eliminate duplicates Z: 11 9.634 1.839 0.391 0.424 0.900 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 24 10.425 1.639 0.520 0.500 0.826 0.391 N 1.056 24 residues pruned to eliminate duplicates Z: 10 4.977 1.799 0.489 0.373 0.778 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 16 11.849 1.862 0.427 0.640 0.933 0.600 CB 1.082 16 residues pruned to eliminate duplicates Z: 21 13.126 1.727 0.387 0.628 0.950 0.550 CB 1.143 21 residues pruned to eliminate duplicates Z: 11 17.903 1.926 0.620 0.901 1.000 1.000 CB 1.295 11 residues pruned to eliminate duplicates Z: 12 20.564 1.912 0.573 0.881 1.000 0.818 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 19.550 1.914 0.597 0.890 1.000 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 13 10.737 1.728 0.682 0.535 0.833 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 19.643 1.919 0.906 0.848 1.000 0.909 CB 1.202 14 residues pruned to eliminate duplicates Z: 13 22.889 1.793 0.843 0.903 1.000 0.917 CB 1.426 13 residues pruned to eliminate duplicates Z: 12 19.239 1.902 0.567 0.870 1.000 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 9 3.735 1.472 0.155 0.380 1.000 0.500 CB 0.882 Z: 6 4.553 1.474 0.698 0.211 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 16 5.516 1.678 0.415 0.204 0.667 0.267 N 1.279 31 residues pruned to eliminate duplicates Z: 13 10.062 1.402 0.541 0.763 0.917 0.667 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 4.811 1.446 0.209 0.764 0.714 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 23 12.526 1.667 0.423 0.445 0.955 0.409 CB 1.248 26 residues pruned to eliminate duplicates Z: 12 11.094 1.445 0.587 0.753 1.000 0.545 N 1.164 12 residues pruned to eliminate duplicates Z: 11 10.227 1.479 0.670 0.617 0.900 0.500 N 1.302 11 residues pruned to eliminate duplicates Z: 6 5.426 1.559 0.834 0.708 0.600 0.400 N 1.171 6 residues pruned to eliminate duplicates Z: 7 4.738 1.432 0.805 0.616 0.667 0.333 N 1.006 Z: 6 4.916 1.406 0.652 0.750 0.800 0.400 CB 0.947 13 residues pruned to eliminate duplicates Z: 10 5.183 1.471 0.439 0.606 0.778 0.444 CB 0.949 10 residues pruned to eliminate duplicates 6 1.872 1.602 -0.217 0.197 0.800 0.400 O 1.197 ? Z: 10 6.251 1.574 0.220 0.396 0.889 0.556 O 1.361 Z: 7 6.223 1.646 0.454 0.461 0.833 0.333 CB 1.325 9 residues pruned to eliminate duplicates Z: 8 6.246 1.689 0.219 0.558 0.857 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 6 3.323 1.636 0.022 0.343 0.800 0.200 N 1.318 6 residues pruned to eliminate duplicates 464 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 7 E: 10 F: 12 G: 13 H: 7 I: 7 J: 19 K: 9 L: 19 M: 8 N: 11 O: 33 P: 23 Q: 12 R: 19 S: 25 T: 28 U: 29 V: 18 W: 11 X: 23 Y: 9 Z: 17 Z: 23 Z: 26 Z: 26 CC for partial structure against native data = 23.04 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.559, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.724, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.721, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3271 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.019 1.705 0.691 0.525 0.818 0.636 CB 1.125 B: 18 19.982 2.146 0.611 0.623 0.941 0.765 CB 1.326 C: 17 17.699 2.125 0.547 0.649 0.875 0.688 CB 1.339 19 residues pruned to eliminate duplicates D: 6 4.351 1.958 0.477 0.287 0.600 0.400 CA 1.424 E: 6 9.755 1.817 0.530 0.798 1.000 0.800 N 1.210 6 residues pruned to eliminate duplicates F: 15 12.737 1.935 0.596 0.426 0.857 0.429 CB 1.388 9 residues pruned to eliminate duplicates G: 21 41.141 2.110 1.067 0.886 0.950 0.800 N 1.602 H: 14 18.738 1.926 0.582 0.866 0.923 0.692 CB 1.352 I: 10 19.913 1.911 0.939 0.897 1.000 0.667 CB 1.282 8 residues pruned to eliminate duplicates J: 15 32.400 2.281 0.457 0.914 1.000 0.929 CB 1.844 15 residues pruned to eliminate duplicates K: 10 14.799 1.806 0.734 0.870 1.000 0.889 CB 1.150 L: 13 28.419 1.964 0.752 0.893 1.000 0.667 CB 1.711 M: 6 9.407 1.731 0.730 0.701 0.800 0.600 N 1.463 6 residues pruned to eliminate duplicates N: 15 10.605 1.684 0.541 0.801 0.857 0.643 CB 0.979 O: 14 13.712 1.892 0.412 0.848 0.846 0.769 CB 1.248 14 residues pruned to eliminate duplicates P: 10 16.647 1.960 0.570 0.883 0.889 0.778 CA 1.467 8 residues pruned to eliminate duplicates Q: 8 19.427 2.215 0.501 0.803 1.000 1.000 CB 1.695 8 residues pruned to eliminate duplicates R: 11 11.640 1.940 0.500 0.551 0.900 0.700 N 1.338 12 residues pruned to eliminate duplicates S: 22 24.155 1.838 0.707 0.847 0.952 0.571 CB 1.309 13 residues pruned to eliminate duplicates T: 18 9.711 1.744 0.244 0.496 0.824 0.529 CB 1.324 U: 16 27.164 2.190 0.494 0.878 1.000 0.733 CB 1.556 16 residues pruned to eliminate duplicates V: 11 12.226 1.972 0.686 0.511 0.800 0.700 CB 1.438 W: 17 23.067 2.154 0.331 0.905 1.000 0.938 CB 1.431 17 residues pruned to eliminate duplicates X: 7 7.922 1.942 0.171 0.457 1.000 0.833 CB 1.485 Y: 17 20.954 2.205 0.236 0.904 0.938 0.875 CB 1.460 17 residues pruned to eliminate duplicates Z: 7 10.090 2.090 0.433 0.686 0.833 0.500 CB 1.392 Z: 8 13.950 2.126 0.857 0.758 1.000 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 17 26.415 2.177 0.562 0.809 0.938 0.688 CB 1.582 17 residues pruned to eliminate duplicates Z: 7 5.326 1.918 -0.023 0.466 0.833 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 18 32.099 2.195 0.458 0.912 1.000 0.882 CB 1.723 18 residues pruned to eliminate duplicates Z: 9 7.410 1.877 0.370 0.874 0.875 0.500 CB 0.847 Z: 19 39.429 2.208 0.998 0.906 1.000 0.722 CB 1.498 19 residues pruned to eliminate duplicates Z: 7 6.041 1.884 -0.101 0.467 1.000 0.500 N 1.505 7 residues pruned to eliminate duplicates Z: 6 2.333 1.817 0.358 0.647 0.800 0.600 CB 0.461 Z: 13 21.653 1.917 0.717 0.871 1.000 0.833 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 8.212 1.648 0.468 0.811 0.889 0.778 CB 0.971 Z: 6 8.621 1.855 0.082 0.813 1.000 0.800 N 1.462 6 residues pruned to eliminate duplicates Z: 12 5.923 1.912 0.305 0.479 0.818 0.455 CB 0.893 Z: 28 11.195 1.794 0.403 0.386 0.815 0.481 CB 1.186 Z: 12 12.821 1.672 0.581 0.764 1.000 0.545 CB 1.156 9 residues pruned to eliminate duplicates Z: 14 5.888 1.612 0.570 0.237 0.769 0.462 CB 1.139 Z: 13 9.088 1.809 0.355 0.679 0.750 0.500 CB 1.210 14 residues pruned to eliminate duplicates Z: 8 12.373 1.958 0.621 0.771 1.000 0.571 CB 1.159 Z: 10 10.860 1.931 0.917 0.382 0.778 0.556 CB 1.424 9 residues pruned to eliminate duplicates Z: 7 6.192 2.039 0.233 0.599 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 15 15.966 1.953 0.548 0.724 1.000 0.786 CB 1.152 27 residues pruned to eliminate duplicates Z: 16 18.048 1.809 0.631 0.834 0.933 0.467 N 1.269 17 residues pruned to eliminate duplicates Z: 21 18.207 2.118 0.839 0.484 0.900 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 19 26.716 2.120 0.567 0.808 0.944 0.722 CB 1.534 19 residues pruned to eliminate duplicates Z: 18 13.652 1.822 0.479 0.573 0.941 0.588 CB 1.217 18 residues pruned to eliminate duplicates Z: 32 20.156 1.910 0.493 0.660 0.871 0.516 CB 1.257 27 residues pruned to eliminate duplicates Z: 8 7.493 1.594 0.638 0.546 0.857 0.429 CB 1.210 Z: 16 28.364 2.127 0.550 0.862 1.000 0.867 CB 1.631 16 residues pruned to eliminate duplicates Z: 12 16.982 1.810 0.731 0.912 1.000 1.000 CB 1.157 Z: 9 19.016 1.909 1.062 0.853 1.000 0.875 CB 1.262 9 residues pruned to eliminate duplicates Z: 11 3.465 1.599 0.599 0.295 0.700 0.300 CB 0.770 Z: 8 4.089 1.697 0.720 0.477 0.571 0.429 CB 0.949 Z: 24 28.895 1.854 0.910 0.844 0.913 0.609 N 1.386 24 residues pruned to eliminate duplicates Z: 9 10.936 1.899 0.412 0.814 1.000 0.625 CB 1.097 9 residues pruned to eliminate duplicates Z: 16 8.670 1.824 0.214 0.601 0.867 0.600 CB 1.059 16 residues pruned to eliminate duplicates Z: 7 11.634 2.157 0.838 0.840 1.000 0.667 CB 0.893 7 residues pruned to eliminate duplicates Z: 14 16.348 1.911 0.466 0.830 1.000 0.846 CB 1.217 14 residues pruned to eliminate duplicates Z: 12 16.548 1.928 0.363 0.890 1.000 0.909 CB 1.366 Z: 12 13.654 1.904 0.469 0.553 1.000 0.455 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 10.562 1.913 0.496 0.837 1.000 0.667 CB 1.127 7 residues pruned to eliminate duplicates Z: 9 14.789 2.035 0.816 0.858 0.875 0.625 CB 1.191 7 residues pruned to eliminate duplicates Z: 8 4.695 1.584 0.404 0.762 0.714 0.571 CB 0.885 8 residues pruned to eliminate duplicates Z: 18 21.020 2.061 0.285 0.913 1.000 0.882 CB 1.363 18 residues pruned to eliminate duplicates Z: 6 5.595 1.943 0.092 0.591 0.800 0.600 CB 1.351 7 residues pruned to eliminate duplicates Z: 10 15.098 2.102 0.663 0.751 1.000 0.778 CB 1.151 Z: 9 14.913 2.030 0.367 0.751 1.000 0.875 CB 1.519 9 residues pruned to eliminate duplicates Z: 7 5.372 1.989 -0.004 0.406 0.833 0.500 CB 1.466 7 residues pruned to eliminate duplicates Z: 11 9.159 1.442 0.634 0.785 0.900 0.800 CB 1.063 11 residues pruned to eliminate duplicates Z: 12 18.614 1.876 0.784 0.878 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 3.159 1.828 0.148 0.519 0.600 0.200 CB 1.101 6 residues pruned to eliminate duplicates Z: 12 17.107 1.961 0.651 0.796 0.909 0.636 CA 1.353 12 residues pruned to eliminate duplicates Z: 8 11.923 1.873 0.281 0.823 1.000 0.857 N 1.419 Z: 12 20.073 1.876 0.570 0.907 1.000 0.909 CB 1.461 11 residues pruned to eliminate duplicates Z: 11 18.851 2.082 0.286 0.685 1.000 0.900 N 1.880 11 residues pruned to eliminate duplicates Z: 7 11.842 1.987 0.893 0.603 1.000 1.000 CB 1.165 Z: 7 6.962 1.598 0.360 0.537 1.000 0.500 CB 1.261 Z: 12 13.389 1.793 0.249 0.889 1.000 0.818 CA 1.298 12 residues pruned to eliminate duplicates Z: 7 4.211 1.943 0.120 0.391 0.833 0.333 CB 1.063 7 residues pruned to eliminate duplicates Z: 10 3.966 1.528 0.255 0.776 1.000 0.778 CB 0.541 Z: 7 4.652 2.032 0.137 0.703 0.833 0.833 CB 0.821 Z: 10 9.166 1.782 0.135 0.724 0.889 0.556 N 1.388 9 residues pruned to eliminate duplicates Z: 7 7.772 1.814 0.458 0.825 1.000 0.833 CB 0.906 Z: 6 6.230 2.000 0.057 0.525 1.000 0.800 CB 1.285 5 residues pruned to eliminate duplicates Z: 6 3.548 1.567 0.334 0.565 0.800 0.200 CB 0.891 Z: 10 6.598 1.679 0.518 0.357 0.889 0.444 CB 1.132 Z: 6 6.193 1.534 0.787 0.805 0.800 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 7 4.943 1.801 0.163 0.665 0.833 0.667 CB 0.992 Z: 8 8.587 1.648 1.200 0.734 1.000 0.571 CB 0.726 8 residues pruned to eliminate duplicates 6 1.084 1.385 0.628 0.295 0.600 0.400 CB 0.451 ? Z: 7 5.839 1.828 -0.167 0.524 1.000 0.500 N 1.528 7 residues pruned to eliminate duplicates Z: 9 6.261 1.522 0.268 0.436 1.000 0.500 CB 1.226 Z: 22 14.562 1.744 0.680 0.465 0.857 0.524 CB 1.312 16 residues pruned to eliminate duplicates Z: 11 15.891 1.915 0.982 0.582 1.000 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 9 7.815 1.883 0.011 0.656 0.875 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 6 2.267 1.450 0.093 0.243 0.800 0.400 CB 1.076 Z: 12 7.720 1.709 0.525 0.440 0.909 0.545 CB 1.045 10 residues pruned to eliminate duplicates Z: 8 6.721 1.835 0.186 0.711 0.857 0.714 CB 1.124 Z: 18 31.319 2.177 0.639 0.866 1.000 0.706 CB 1.559 18 residues pruned to eliminate duplicates Z: 6 2.878 1.972 0.259 0.100 0.600 0.200 CB 1.441 Z: 8 4.066 1.546 0.278 0.332 0.857 0.286 CB 1.090 Z: 13 16.787 1.860 0.657 0.850 1.000 0.917 CB 1.165 13 residues pruned to eliminate duplicates 6 0.928 1.290 0.270 0.378 0.400 0.400 CB 0.721 ? Z: 7 3.103 1.548 0.185 0.387 0.833 0.833 CB 0.934 Z: 11 7.787 1.751 0.174 0.405 0.900 0.500 CB 1.471 Z: 22 29.703 1.908 0.916 0.858 0.905 0.571 N 1.443 22 residues pruned to eliminate duplicates Z: 7 8.160 1.803 0.608 0.769 1.000 0.500 CB 0.906 7 residues pruned to eliminate duplicates 6 1.962 1.399 0.452 0.459 0.600 0.400 CB 0.750 ? Z: 10 9.262 1.827 0.175 0.678 0.889 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 9 3.220 1.487 0.495 0.260 0.750 0.375 N 0.899 6 residues pruned to eliminate duplicates Z: 12 3.586 1.481 1.170 0.163 0.727 0.364 N 0.697 Z: 6 6.207 1.677 -0.014 0.838 1.000 1.000 N 1.255 Z: 12 20.510 2.079 0.643 0.875 1.000 0.909 CB 1.316 10 residues pruned to eliminate duplicates Z: 6 3.214 1.368 0.435 0.614 1.000 0.600 N 0.657 Z: 10 4.841 1.426 0.650 0.399 0.778 0.222 N 0.981 Z: 14 16.965 1.940 0.475 0.810 1.000 0.615 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 15.561 2.014 0.793 0.473 0.846 0.615 CB 1.451 14 residues pruned to eliminate duplicates Z: 7 2.860 1.629 0.367 0.386 0.833 0.333 CB 0.710 8 residues pruned to eliminate duplicates Z: 8 6.704 1.743 0.439 0.806 1.000 0.857 CB 0.774 Z: 17 6.032 1.737 0.104 0.281 0.875 0.375 CB 1.151 17 residues pruned to eliminate duplicates Z: 19 25.323 1.822 0.943 0.840 0.944 0.500 N 1.332 19 residues pruned to eliminate duplicates Z: 7 6.584 1.544 0.323 0.829 1.000 1.000 O 0.990 6 residues pruned to eliminate duplicates Z: 8 3.295 1.311 0.524 0.303 0.714 0.429 O 1.087 Z: 9 6.314 1.497 0.362 0.671 0.875 0.625 CB 1.068 Z: 8 5.738 1.593 0.049 0.822 0.857 0.857 O 1.146 8 residues pruned to eliminate duplicates Z: 11 15.879 1.961 0.636 0.815 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 23 15.827 1.911 0.669 0.496 0.909 0.500 CB 1.168 27 residues pruned to eliminate duplicates Z: 21 14.170 1.864 0.768 0.467 0.800 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 8 3.088 1.481 0.068 0.329 0.857 0.571 N 1.038 Z: 6 11.025 1.855 0.392 0.857 1.000 1.000 CB 1.407 6 residues pruned to eliminate duplicates Z: 9 7.655 1.566 0.587 0.762 0.875 0.875 CB 0.986 6 1.756 1.520 0.688 0.806 0.800 0.600 CB 0.293 ? Z: 10 5.832 1.663 0.763 0.899 1.000 1.000 CB 0.474 Z: 18 11.187 2.043 0.562 0.484 0.824 0.235 CB 1.050 18 residues pruned to eliminate duplicates Z: 8 10.136 1.902 0.275 0.850 1.000 1.000 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 18.061 1.844 0.943 0.823 0.900 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 10 9.108 1.595 0.430 0.849 0.889 0.667 CB 1.110 Z: 11 4.404 1.631 0.325 0.405 0.800 0.500 CB 0.890 11 residues pruned to eliminate duplicates Z: 7 4.399 1.465 0.719 0.707 0.667 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 18 12.467 1.687 0.635 0.730 0.882 0.588 CB 1.010 14 residues pruned to eliminate duplicates Z: 6 4.702 1.338 0.636 0.546 1.000 0.600 N 0.919 Z: 11 3.884 1.790 0.006 0.463 0.900 0.500 CB 0.787 7 residues pruned to eliminate duplicates 6 1.499 1.657 0.172 0.295 0.400 0.400 CB 1.086 ? Z: 9 4.652 1.387 0.141 0.697 1.000 0.500 CB 0.868 Z: 17 16.206 1.801 1.015 0.747 0.750 0.438 CB 1.195 17 residues pruned to eliminate duplicates Z: 23 25.589 1.822 0.910 0.818 0.864 0.318 N 1.378 23 residues pruned to eliminate duplicates Z: 13 4.030 1.504 0.245 0.240 0.917 0.333 CB 0.916 Z: 19 12.414 1.822 0.394 0.508 0.889 0.389 CB 1.285 18 residues pruned to eliminate duplicates Z: 9 4.910 1.685 0.216 0.699 0.875 0.500 CB 0.807 Z: 10 3.256 1.641 0.213 0.317 0.889 0.444 CB 0.751 10 residues pruned to eliminate duplicates Z: 8 2.744 1.327 0.382 0.415 0.857 0.571 CB 0.721 Z: 12 8.327 1.784 0.267 0.639 0.909 0.727 CB 1.073 12 residues pruned to eliminate duplicates Z: 11 8.197 1.442 0.168 0.786 1.000 0.600 CB 1.196 Z: 18 14.142 1.942 0.476 0.597 0.882 0.588 CB 1.237 18 residues pruned to eliminate duplicates Z: 9 6.556 1.646 0.181 0.828 1.000 0.500 CB 0.898 9 residues pruned to eliminate duplicates 7 1.311 1.835 0.135 0.427 0.833 0.333 CB 0.333 ? Z: 10 3.829 1.328 0.678 0.298 0.667 0.444 CB 1.076 Z: 6 2.617 1.399 0.485 0.577 0.800 0.200 CB 0.654 6 residues pruned to eliminate duplicates Z: 9 2.620 1.560 0.129 0.286 0.625 0.375 CB 1.070 Z: 11 16.961 1.844 0.587 0.865 1.000 0.900 CB 1.343 11 residues pruned to eliminate duplicates Z: 9 11.857 1.948 0.435 0.605 1.000 0.625 N 1.358 9 residues pruned to eliminate duplicates Z: 12 3.819 1.789 0.064 0.125 0.818 0.455 N 1.183 5 residues pruned to eliminate duplicates Z: 7 5.932 2.030 -0.055 0.806 1.000 0.833 CB 0.967 Z: 12 14.724 1.855 0.610 0.632 0.909 0.364 CB 1.444 12 residues pruned to eliminate duplicates Z: 10 5.907 1.988 0.254 0.330 0.778 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 6 4.761 2.054 0.290 0.793 0.800 0.600 CB 0.776 6 residues pruned to eliminate duplicates 6 1.695 1.457 0.322 0.274 0.600 0.200 CB 0.848 ? Z: 7 9.328 1.914 0.184 0.678 1.000 0.833 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 3.744 1.566 0.134 0.821 0.800 0.800 N 0.892 Z: 15 16.511 1.839 0.558 0.832 1.000 0.857 CB 1.157 18 residues pruned to eliminate duplicates Z: 9 4.275 1.828 -0.155 0.523 0.875 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 11 7.172 1.773 0.236 0.599 0.800 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 6 5.011 1.465 0.393 0.537 1.000 0.400 CB 1.059 Z: 6 7.024 1.984 0.376 0.677 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 2.911 1.368 0.339 0.794 0.600 0.400 CB 0.915 Z: 15 13.075 1.921 0.416 0.656 0.929 0.786 CB 1.197 15 residues pruned to eliminate duplicates Z: 6 2.856 1.278 0.294 0.505 0.800 0.400 O 0.961 6 residues pruned to eliminate duplicates Z: 12 13.800 1.869 0.308 0.889 1.000 0.909 CB 1.225 12 residues pruned to eliminate duplicates Z: 7 6.786 1.552 0.351 0.531 1.000 0.833 CB 1.281 Z: 6 2.078 1.575 0.304 0.418 0.800 0.600 CB 0.616 Z: 6 4.781 1.465 0.313 0.669 1.000 0.800 N 0.951 10 1.991 1.576 0.000 0.517 0.778 0.333 CB 0.532 ? Z: 9 3.565 1.553 0.319 0.312 0.625 0.375 N 1.212 Z: 9 8.291 1.662 0.207 0.853 0.875 0.750 CB 1.233 5 residues pruned to eliminate duplicates Z: 7 11.827 1.957 0.393 0.894 1.000 1.000 CB 1.271 8 residues pruned to eliminate duplicates Z: 6 5.393 1.568 -0.103 0.848 1.000 0.800 N 1.272 Z: 12 4.867 1.617 0.094 0.549 0.818 0.455 CB 0.967 Z: 7 2.826 1.622 -0.136 0.456 0.833 0.333 CA 1.034 7 residues pruned to eliminate duplicates Z: 15 4.695 1.664 0.104 0.414 0.929 0.500 CB 0.805 Z: 7 10.491 2.009 0.646 0.712 1.000 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 12 14.926 1.842 0.483 0.896 1.000 0.909 CB 1.180 12 residues pruned to eliminate duplicates Z: 13 13.067 1.586 0.655 0.888 1.000 0.833 CB 1.036 12 residues pruned to eliminate duplicates Z: 6 3.778 1.402 0.882 0.298 0.800 0.600 N 1.003 Z: 23 18.376 1.988 0.538 0.535 0.955 0.500 CB 1.296 18 residues pruned to eliminate duplicates Z: 16 9.416 1.805 0.622 0.390 0.800 0.267 CB 1.167 16 residues pruned to eliminate duplicates Z: 12 8.530 1.583 0.139 0.821 0.909 0.727 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 14.746 2.111 0.624 0.883 1.000 1.000 CB 1.391 8 residues pruned to eliminate duplicates Z: 8 9.963 1.934 0.698 0.662 0.714 0.571 N 1.381 8 residues pruned to eliminate duplicates Z: 14 6.855 1.784 0.158 0.274 0.846 0.538 N 1.404 14 residues pruned to eliminate duplicates Z: 6 3.366 1.397 0.771 0.287 0.800 0.600 CB 0.966 Z: 11 5.615 1.830 0.820 0.763 0.900 0.800 CB 0.469 9 residues pruned to eliminate duplicates Z: 17 10.828 1.799 0.300 0.642 0.938 0.625 CB 1.081 32 residues pruned to eliminate duplicates Z: 17 17.766 1.776 0.438 0.892 1.000 0.938 CB 1.250 24 residues pruned to eliminate duplicates Z: 8 4.521 1.823 0.132 0.875 1.000 1.000 CB 0.602 8 residues pruned to eliminate duplicates Z: 7 12.289 1.963 0.678 0.869 1.000 0.833 CB 1.113 7 residues pruned to eliminate duplicates Z: 22 19.170 2.107 0.760 0.520 0.857 0.619 CB 1.290 22 residues pruned to eliminate duplicates Z: 7 2.180 1.279 0.433 0.428 1.000 0.333 CB 0.523 Z: 6 7.460 1.723 0.104 0.820 1.000 1.000 N 1.329 6 residues pruned to eliminate duplicates Z: 12 5.588 2.106 0.182 0.222 0.727 0.364 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 5.509 1.613 0.331 0.243 0.769 0.308 CB 1.244 Z: 12 4.198 1.479 0.441 0.309 0.636 0.364 N 1.154 Z: 12 7.698 1.814 0.147 0.405 0.909 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 8 4.140 1.318 0.783 0.523 0.714 0.286 O 0.912 Z: 11 5.294 1.409 0.161 0.576 0.800 0.500 N 1.189 10 residues pruned to eliminate duplicates Z: 6 3.055 1.555 0.345 0.783 0.800 0.800 CB 0.637 Z: 16 10.077 1.746 0.217 0.636 0.933 0.667 CB 1.155 16 residues pruned to eliminate duplicates Z: 12 9.184 1.431 0.298 0.824 1.000 0.636 CB 1.126 11 residues pruned to eliminate duplicates Z: 17 12.250 1.715 0.575 0.762 1.000 0.562 CB 0.898 17 residues pruned to eliminate duplicates Z: 7 7.738 1.581 0.693 0.668 1.000 0.333 CB 1.011 Z: 8 3.836 1.533 0.311 0.483 0.714 0.571 CB 1.027 Z: 8 6.637 1.446 0.527 0.678 1.000 0.857 CB 0.964 Z: 19 10.343 1.570 0.429 0.872 0.944 0.722 CB 0.838 14 residues pruned to eliminate duplicates Z: 10 10.814 1.709 0.358 0.653 1.000 0.556 CB 1.347 7 residues pruned to eliminate duplicates Z: 11 4.941 1.552 0.048 0.811 0.900 0.600 CB 0.814 11 residues pruned to eliminate duplicates Z: 6 2.124 1.879 0.007 0.159 0.800 0.200 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 8.276 1.660 0.434 0.873 1.000 1.000 CB 0.895 9 residues pruned to eliminate duplicates 6 1.900 1.207 0.087 0.361 0.800 0.400 O 0.940 ? Z: 6 4.209 1.174 0.549 0.818 1.000 0.800 CA 0.785 Z: 6 3.230 1.478 0.199 0.564 0.800 0.600 N 0.957 Z: 11 6.469 1.708 0.244 0.396 0.800 0.200 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 3.346 1.326 0.699 0.423 0.714 0.286 CB 0.852 Z: 8 3.725 1.294 0.185 0.662 1.000 0.571 CB 0.790 Z: 9 3.966 1.516 0.245 0.391 0.875 0.250 CB 0.953 Z: 6 3.875 1.116 0.586 0.760 1.000 0.400 C 0.777 4 residues pruned to eliminate duplicates Z: 8 6.004 1.789 0.637 0.345 0.714 0.429 CB 1.283 Z: 9 6.006 1.483 0.597 0.627 0.875 0.500 CB 0.909 Z: 6 3.533 1.201 0.609 0.439 1.000 0.600 CB 0.871 Z: 7 7.220 1.602 0.428 0.490 1.000 0.667 CA 1.302 9 1.866 1.329 0.512 0.204 0.625 0.375 CB 0.746 ? Z: 22 38.205 2.146 0.836 0.902 1.000 0.810 CB 1.509 22 residues pruned to eliminate duplicates Z: 16 30.796 2.187 0.543 0.850 1.000 0.867 N 1.745 16 residues pruned to eliminate duplicates Z: 9 8.405 1.672 0.968 0.758 0.750 0.500 CB 0.958 9 residues pruned to eliminate duplicates Z: 13 12.325 1.899 0.758 0.838 1.000 0.583 CB 0.797 13 residues pruned to eliminate duplicates 6 0.820 1.483 -0.262 0.128 0.600 0.400 CB 0.888 ? Z: 10 9.444 1.563 0.408 0.838 1.000 0.778 CB 1.069 10 residues pruned to eliminate duplicates Z: 11 5.551 1.853 0.111 0.581 0.900 0.700 CB 0.877 Z: 9 9.559 1.758 0.212 0.697 1.000 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 7 8.949 2.065 0.476 0.324 0.833 0.500 N 1.746 7 residues pruned to eliminate duplicates Z: 7 3.809 1.686 -0.228 0.891 1.000 0.833 CB 0.859 Z: 7 3.424 1.452 0.251 0.369 0.833 0.333 N 1.062 Z: 7 6.885 1.458 0.154 0.806 1.000 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 6 2.306 1.494 0.332 0.397 0.600 0.400 N 0.963 Z: 11 11.798 1.923 0.324 0.868 0.900 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 3.130 1.279 0.252 0.376 1.000 0.400 CA 0.998 7 residues pruned to eliminate duplicates 6 0.867 1.043 0.210 0.451 0.800 0.400 CB 0.403 ? Z: 17 16.585 1.758 0.602 0.850 0.938 0.812 CB 1.163 15 residues pruned to eliminate duplicates Z: 14 6.475 1.624 0.382 0.419 0.846 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 16 12.105 1.754 0.186 0.678 0.867 0.600 CB 1.473 16 residues pruned to eliminate duplicates Z: 11 10.812 1.787 0.460 0.598 1.000 0.500 CB 1.193 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.334 1.709 0.190 0.380 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 7 8.386 1.988 0.151 0.419 1.000 0.500 CB 1.627 7 residues pruned to eliminate duplicates Z: 6 3.990 1.575 0.117 0.423 1.000 1.000 CB 1.099 6 residues pruned to eliminate duplicates Z: 7 8.668 1.902 0.135 0.537 1.000 0.500 N 1.580 7 residues pruned to eliminate duplicates Z: 6 2.312 1.523 0.741 0.107 0.600 0.000 N 1.071 Z: 7 2.693 1.318 0.196 0.393 0.833 0.500 CB 0.938 6 residues pruned to eliminate duplicates 7 1.641 1.433 0.455 0.329 0.667 0.167 CB 0.581 ? Z: 8 5.737 1.817 0.781 0.481 1.000 0.571 CB 0.683 5 residues pruned to eliminate duplicates Z: 6 5.383 1.869 0.528 0.560 0.800 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 15 8.443 1.946 0.538 0.549 0.929 0.643 CB 0.774 15 residues pruned to eliminate duplicates Z: 7 4.609 1.510 0.321 0.643 0.833 0.333 CB 0.990 Z: 11 8.048 1.463 0.644 0.747 0.800 0.500 N 1.061 14 residues pruned to eliminate duplicates Z: 12 10.887 1.529 0.353 0.788 1.000 0.455 CB 1.233 13 residues pruned to eliminate duplicates Z: 11 10.767 1.426 0.495 0.800 1.000 0.700 N 1.228 11 residues pruned to eliminate duplicates Z: 10 9.198 1.560 0.322 0.816 1.000 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 10 9.981 1.567 0.474 0.802 1.000 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 11.625 1.560 0.583 0.811 1.000 0.750 N 1.270 9 residues pruned to eliminate duplicates Z: 8 6.818 1.561 0.391 0.686 1.000 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 12 5.123 1.502 0.317 0.579 0.818 0.545 CB 0.884 12 residues pruned to eliminate duplicates Z: 7 8.684 1.660 0.538 0.720 0.833 0.667 N 1.366 7 residues pruned to eliminate duplicates Z: 7 4.338 1.718 -0.006 0.378 0.833 0.333 N 1.418 Z: 7 4.709 1.738 0.208 0.267 0.833 0.333 N 1.432 20 residues pruned to eliminate duplicates Z: 6 3.477 1.555 0.197 0.339 1.000 0.600 O 0.995 Z: 7 4.805 1.686 0.057 0.444 0.833 0.667 CB 1.401 6 residues pruned to eliminate duplicates Z: 8 6.066 1.520 0.183 0.646 1.000 0.571 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 6.127 1.641 0.250 0.758 1.000 0.800 N 1.061 6 residues pruned to eliminate duplicates Z: 6 8.368 1.686 0.261 0.790 1.000 0.800 N 1.364 6 residues pruned to eliminate duplicates Z: 7 8.574 1.621 0.353 0.717 1.000 0.500 CA 1.311 5 residues pruned to eliminate duplicates Z: 7 10.209 1.617 0.437 0.775 1.000 0.667 N 1.407 8 residues pruned to eliminate duplicates Z: 17 19.750 1.817 0.541 0.852 0.938 0.938 CB 1.391 17 residues pruned to eliminate duplicates Z: 18 17.327 1.756 0.546 0.837 1.000 0.706 CB 1.158 18 residues pruned to eliminate duplicates Z: 13 12.515 1.872 0.267 0.814 0.833 0.750 CB 1.391 13 residues pruned to eliminate duplicates Z: 17 8.775 1.754 0.423 0.537 0.750 0.562 CB 1.130 17 residues pruned to eliminate duplicates Z: 12 13.525 1.950 0.278 0.765 0.909 0.727 CB 1.424 12 residues pruned to eliminate duplicates Z: 13 15.449 1.881 0.554 0.767 0.917 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 11 10.259 1.872 0.477 0.551 0.800 0.500 CB 1.395 11 residues pruned to eliminate duplicates Z: 16 12.645 1.819 0.535 0.682 0.867 0.600 CB 1.142 16 residues pruned to eliminate duplicates Z: 14 9.099 1.817 0.685 0.496 0.769 0.615 CB 1.076 14 residues pruned to eliminate duplicates Z: 11 17.552 1.988 0.434 0.772 1.000 0.700 N 1.531 11 residues pruned to eliminate duplicates Z: 17 19.154 1.753 0.707 0.795 1.000 0.750 CB 1.235 17 residues pruned to eliminate duplicates Z: 13 18.204 1.852 0.701 0.704 0.917 0.500 N 1.511 13 residues pruned to eliminate duplicates Z: 7 6.275 1.559 0.771 0.425 0.833 0.500 N 1.203 7 residues pruned to eliminate duplicates Z: 6 8.497 1.833 0.333 0.649 1.000 0.800 N 1.353 6 residues pruned to eliminate duplicates Z: 16 13.101 1.703 0.765 0.688 0.867 0.400 CB 1.094 16 residues pruned to eliminate duplicates Z: 8 5.262 1.504 0.673 0.628 1.000 0.714 CB 0.701 7 residues pruned to eliminate duplicates Z: 8 6.376 1.533 0.604 0.615 0.714 0.286 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 4.879 1.766 0.433 0.450 0.667 0.167 CB 1.243 7 residues pruned to eliminate duplicates Z: 10 3.576 1.517 0.413 0.325 0.667 0.222 CB 1.012 8 residues pruned to eliminate duplicates Z: 6 2.944 1.657 0.754 0.651 0.400 0.000 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 5.749 1.791 0.471 0.464 0.667 0.000 CB 1.386 7 residues pruned to eliminate duplicates Z: 8 9.154 1.579 0.738 0.731 1.000 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 8.973 1.674 0.892 0.806 0.800 0.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 18 14.053 1.831 0.331 0.644 0.941 0.471 CB 1.299 18 residues pruned to eliminate duplicates Z: 8 8.525 1.578 0.465 0.611 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 19 13.716 1.782 0.371 0.623 0.889 0.500 CB 1.326 18 residues pruned to eliminate duplicates Z: 6 2.922 1.368 0.496 0.442 1.000 0.800 N 0.678 6 residues pruned to eliminate duplicates Z: 15 10.656 1.845 0.330 0.538 0.929 0.714 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 10.334 1.757 0.389 0.562 0.923 0.538 CB 1.198 14 residues pruned to eliminate duplicates Z: 7 6.181 1.494 0.395 0.635 1.000 0.667 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 4.705 1.526 0.236 0.631 1.000 0.200 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 5.877 1.542 0.457 0.623 0.833 0.667 N 1.141 6 residues pruned to eliminate duplicates Z: 6 4.496 1.428 0.431 0.711 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 9 5.394 1.534 0.235 0.481 0.875 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 2.679 1.431 -0.096 0.670 0.800 0.400 O 0.991 Z: 8 4.054 1.454 0.001 0.725 0.857 0.571 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 2.521 1.669 0.049 0.767 0.800 0.600 CB 0.635 3 residues pruned to eliminate duplicates Z: 9 4.614 1.633 0.146 0.652 0.750 0.625 CB 1.009 8 residues pruned to eliminate duplicates Z: 15 20.837 1.898 0.965 0.885 0.929 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 14 18.134 1.993 0.417 0.838 1.000 0.615 CB 1.332 14 residues pruned to eliminate duplicates Z: 14 20.379 1.959 0.554 0.837 1.000 0.692 CB 1.389 14 residues pruned to eliminate duplicates Z: 31 24.607 1.958 0.472 0.651 1.000 0.767 CB 1.354 31 residues pruned to eliminate duplicates Z: 12 7.004 1.814 0.511 0.505 0.727 0.636 CB 1.054 12 residues pruned to eliminate duplicates Z: 13 17.778 1.989 0.462 0.785 1.000 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 9 7.639 1.993 0.697 0.425 0.625 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 10.616 1.793 0.974 0.582 0.857 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 14 13.830 1.931 0.838 0.590 0.769 0.692 N 1.289 14 residues pruned to eliminate duplicates Z: 16 12.831 1.949 0.825 0.452 0.800 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 27 21.042 1.940 0.587 0.628 0.923 0.692 CB 1.288 27 residues pruned to eliminate duplicates Z: 32 25.069 1.978 0.607 0.647 0.935 0.613 CB 1.319 35 residues pruned to eliminate duplicates Z: 16 20.331 1.985 0.742 0.740 1.000 0.733 CB 1.225 16 residues pruned to eliminate duplicates Z: 16 19.577 2.047 0.678 0.751 1.000 0.600 CB 1.176 16 residues pruned to eliminate duplicates Z: 29 21.313 1.955 0.647 0.579 0.893 0.643 CB 1.299 29 residues pruned to eliminate duplicates Z: 23 14.022 1.855 0.521 0.412 0.909 0.636 CB 1.277 23 residues pruned to eliminate duplicates Z: 30 24.198 1.959 0.565 0.686 0.966 0.759 CB 1.280 31 residues pruned to eliminate duplicates Z: 6 6.015 1.497 0.838 0.428 1.000 0.600 CA 1.053 6 residues pruned to eliminate duplicates Z: 18 12.902 1.900 0.228 0.694 0.941 0.824 CB 1.194 18 residues pruned to eliminate duplicates Z: 6 4.095 1.265 0.589 0.618 0.800 0.200 CB 1.019 6 residues pruned to eliminate duplicates Z: 19 13.319 1.895 0.260 0.640 0.944 0.722 CB 1.221 18 residues pruned to eliminate duplicates Z: 10 11.975 1.662 0.461 0.869 1.000 0.778 CB 1.201 8 residues pruned to eliminate duplicates Z: 6 7.682 1.704 0.071 0.785 1.000 0.600 O 1.465 6 residues pruned to eliminate duplicates Z: 9 9.115 1.779 0.368 0.851 1.000 0.750 CB 0.979 9 residues pruned to eliminate duplicates Z: 8 7.172 1.801 0.524 0.716 0.857 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 12 6.521 1.630 0.392 0.506 0.818 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 11 8.820 1.694 0.393 0.741 0.900 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 16 9.902 1.589 0.430 0.534 0.933 0.533 N 1.165 16 residues pruned to eliminate duplicates Z: 14 6.879 1.526 0.779 0.475 0.692 0.615 N 1.041 14 residues pruned to eliminate duplicates Z: 11 8.045 1.696 0.771 0.626 0.900 0.800 CB 0.836 11 residues pruned to eliminate duplicates Z: 7 4.986 1.476 0.486 0.543 0.833 0.167 O 1.068 7 residues pruned to eliminate duplicates Z: 12 8.736 1.592 0.411 0.651 0.909 0.455 N 1.120 12 residues pruned to eliminate duplicates Z: 16 9.404 1.639 0.768 0.807 0.867 0.733 CB 0.740 15 residues pruned to eliminate duplicates Z: 11 7.630 1.576 0.774 0.722 0.800 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 9 5.909 1.687 0.402 0.512 0.750 0.125 CB 1.163 9 residues pruned to eliminate duplicates Z: 9 8.187 1.686 0.507 0.722 0.750 0.250 CB 1.243 7 residues pruned to eliminate duplicates Z: 13 12.712 1.576 0.757 0.839 1.000 0.667 CB 0.990 14 residues pruned to eliminate duplicates Z: 8 9.203 1.712 0.474 0.782 0.857 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 12 7.587 1.562 0.515 0.658 0.818 0.364 CB 1.020 12 residues pruned to eliminate duplicates Z: 6 4.317 1.508 0.829 0.684 0.800 0.800 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 5.741 1.849 0.172 0.367 0.833 0.167 N 1.497 8 residues pruned to eliminate duplicates Z: 9 10.137 1.866 0.620 0.524 0.875 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 12 10.221 1.878 0.411 0.527 0.909 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 10 10.922 1.961 0.348 0.672 0.889 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 12 10.784 1.896 0.381 0.588 0.909 0.636 CB 1.256 16 residues pruned to eliminate duplicates Z: 7 15.046 2.028 0.923 0.855 1.000 0.833 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 12.502 2.180 0.716 0.766 0.800 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 12 9.560 1.935 0.227 0.585 0.909 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 11 14.604 1.942 0.188 0.887 1.000 0.700 CB 1.443 11 residues pruned to eliminate duplicates Z: 13 9.345 1.699 0.130 0.685 0.917 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 13 14.733 1.865 0.168 0.885 1.000 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 19 12.981 1.956 0.334 0.581 0.944 0.722 CB 1.148 19 residues pruned to eliminate duplicates Z: 18 15.035 1.995 0.380 0.597 0.941 0.588 CB 1.283 18 residues pruned to eliminate duplicates Z: 18 15.223 1.968 0.465 0.580 0.941 0.588 CB 1.260 18 residues pruned to eliminate duplicates Z: 18 12.087 1.941 0.288 0.635 0.824 0.588 CB 1.254 18 residues pruned to eliminate duplicates Z: 17 13.563 1.983 0.236 0.654 0.875 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 18 14.083 1.971 0.347 0.604 0.941 0.647 CB 1.238 18 residues pruned to eliminate duplicates Z: 18 15.146 1.983 0.324 0.625 0.941 0.588 CB 1.322 18 residues pruned to eliminate duplicates Z: 18 14.387 1.973 0.444 0.609 0.941 0.588 CB 1.174 18 residues pruned to eliminate duplicates Z: 20 15.879 1.902 0.337 0.624 1.000 0.579 CB 1.275 20 residues pruned to eliminate duplicates Z: 17 10.548 1.723 0.317 0.606 0.750 0.625 CB 1.401 17 residues pruned to eliminate duplicates Z: 18 15.504 2.013 0.394 0.613 0.941 0.647 CB 1.279 18 residues pruned to eliminate duplicates Z: 18 14.474 1.988 0.354 0.630 0.941 0.647 CB 1.226 18 residues pruned to eliminate duplicates Z: 20 12.893 1.895 0.347 0.525 0.947 0.579 CB 1.193 20 residues pruned to eliminate duplicates Z: 19 11.832 1.916 0.391 0.635 0.833 0.611 CB 1.107 19 residues pruned to eliminate duplicates Z: 10 16.210 2.016 0.547 0.640 1.000 0.444 N 1.520 11 residues pruned to eliminate duplicates Z: 13 27.680 1.986 0.844 0.918 1.000 0.917 N 1.539 13 residues pruned to eliminate duplicates Z: 10 10.403 1.920 0.628 0.651 0.778 0.556 N 1.239 9 residues pruned to eliminate duplicates Z: 10 8.774 1.607 0.601 0.707 0.778 0.444 N 1.211 10 residues pruned to eliminate duplicates Z: 13 10.518 1.791 0.504 0.460 0.917 0.500 N 1.281 13 residues pruned to eliminate duplicates Z: 18 15.909 2.003 0.377 0.678 0.882 0.529 N 1.347 18 residues pruned to eliminate duplicates Z: 22 18.202 1.834 0.728 0.580 0.810 0.619 CB 1.433 22 residues pruned to eliminate duplicates Z: 14 19.898 2.021 0.637 0.752 0.846 0.692 N 1.575 14 residues pruned to eliminate duplicates Z: 16 22.497 2.052 0.709 0.705 0.933 0.533 N 1.472 16 residues pruned to eliminate duplicates Z: 16 15.085 1.863 0.688 0.682 0.933 0.200 CB 1.123 16 residues pruned to eliminate duplicates Z: 8 7.224 1.882 0.873 0.348 0.857 0.286 N 1.065 8 residues pruned to eliminate duplicates Z: 19 20.572 2.000 0.714 0.659 0.889 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 21 23.996 1.968 0.633 0.769 0.850 0.550 N 1.548 21 residues pruned to eliminate duplicates Z: 22 22.943 1.930 0.849 0.693 0.857 0.619 N 1.373 22 residues pruned to eliminate duplicates Z: 22 26.226 1.989 0.757 0.780 0.857 0.667 N 1.493 22 residues pruned to eliminate duplicates Z: 14 12.036 1.668 0.782 0.545 0.846 0.538 N 1.271 14 residues pruned to eliminate duplicates Z: 24 18.919 1.859 0.569 0.584 0.913 0.522 N 1.366 23 residues pruned to eliminate duplicates Z: 16 30.837 2.001 0.917 0.880 1.000 0.600 CA 1.504 16 residues pruned to eliminate duplicates Z: 15 23.712 1.853 1.121 0.779 1.000 0.714 CA 1.261 14 residues pruned to eliminate duplicates Z: 13 14.687 1.826 0.664 0.776 0.833 0.583 CA 1.313 13 residues pruned to eliminate duplicates Z: 25 17.679 1.849 0.693 0.664 0.833 0.375 N 1.188 25 residues pruned to eliminate duplicates Z: 23 22.381 1.846 0.794 0.651 0.955 0.545 N 1.311 23 residues pruned to eliminate duplicates Z: 10 6.626 1.868 0.355 0.466 0.778 0.333 CB 1.162 Z: 15 15.041 2.002 0.459 0.822 0.929 0.500 CB 1.122 25 residues pruned to eliminate duplicates Z: 26 16.168 1.946 0.529 0.500 0.840 0.640 CB 1.293 26 residues pruned to eliminate duplicates Z: 10 7.093 1.830 0.215 0.549 1.000 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 14 5.372 1.816 0.414 0.421 0.846 0.538 CB 0.745 14 residues pruned to eliminate duplicates Z: 31 12.827 1.947 0.408 0.566 0.833 0.500 CB 0.961 31 residues pruned to eliminate duplicates Z: 8 6.194 1.741 0.694 0.373 0.857 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 22 18.971 2.023 0.686 0.567 0.857 0.571 CB 1.327 22 residues pruned to eliminate duplicates Z: 24 19.717 2.010 0.667 0.538 0.870 0.696 CB 1.359 24 residues pruned to eliminate duplicates Z: 16 23.295 2.246 0.874 0.636 0.933 0.600 CB 1.347 16 residues pruned to eliminate duplicates Z: 17 20.792 2.198 0.634 0.653 0.938 0.750 CB 1.338 17 residues pruned to eliminate duplicates Z: 17 19.835 2.188 0.679 0.620 0.938 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 18 21.033 2.159 0.611 0.670 0.941 0.882 CB 1.332 18 residues pruned to eliminate duplicates Z: 25 15.641 2.025 0.489 0.445 0.875 0.667 CB 1.280 25 residues pruned to eliminate duplicates Z: 25 18.732 1.969 0.519 0.571 0.958 0.625 CB 1.246 25 residues pruned to eliminate duplicates Z: 17 19.542 2.156 0.641 0.634 0.875 0.812 CB 1.392 22 residues pruned to eliminate duplicates Z: 6 7.978 1.758 0.591 0.426 1.000 0.200 N 1.377 6 residues pruned to eliminate duplicates Z: 18 21.267 2.108 0.658 0.691 0.941 0.529 CB 1.316 18 residues pruned to eliminate duplicates Z: 17 21.412 2.192 0.702 0.701 0.938 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 6 7.585 2.013 0.958 0.274 0.800 0.600 CB 1.389 6 residues pruned to eliminate duplicates Z: 18 18.708 2.225 0.764 0.574 0.824 0.588 CB 1.307 18 residues pruned to eliminate duplicates Z: 18 20.251 2.187 0.650 0.471 0.941 0.471 CB 1.489 18 residues pruned to eliminate duplicates Z: 18 17.926 2.213 0.671 0.515 0.824 0.412 CB 1.406 18 residues pruned to eliminate duplicates Z: 17 19.416 2.254 0.514 0.493 0.938 0.312 CB 1.528 17 residues pruned to eliminate duplicates Z: 15 9.764 2.054 0.517 0.279 0.857 0.214 CB 1.254 15 residues pruned to eliminate duplicates Z: 21 16.550 2.174 0.636 0.448 0.850 0.350 CB 1.291 21 residues pruned to eliminate duplicates Z: 15 7.717 1.931 0.567 0.219 0.714 0.214 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 9.901 1.995 0.356 0.592 1.000 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 39 12.318 1.889 0.471 0.379 0.737 0.474 CB 1.110 39 residues pruned to eliminate duplicates Z: 11 18.172 1.867 0.934 0.725 1.000 0.800 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 18.450 2.025 0.642 0.879 1.000 1.000 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 15.990 2.047 0.580 0.737 1.000 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 29 18.004 2.016 0.847 0.465 0.821 0.500 CB 1.152 29 residues pruned to eliminate duplicates Z: 14 12.048 1.944 0.814 0.571 0.846 0.615 CB 1.045 14 residues pruned to eliminate duplicates Z: 24 16.714 1.994 0.724 0.579 0.826 0.609 CB 1.137 23 residues pruned to eliminate duplicates Z: 14 19.076 2.089 0.895 0.639 0.846 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 26 16.739 1.997 0.634 0.516 0.880 0.440 CB 1.147 26 residues pruned to eliminate duplicates Z: 23 19.555 2.116 0.795 0.487 0.955 0.409 CB 1.165 23 residues pruned to eliminate duplicates Z: 21 18.247 2.088 0.894 0.472 0.900 0.400 CB 1.180 21 residues pruned to eliminate duplicates Z: 17 17.377 1.969 0.784 0.581 0.938 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 35 25.777 2.055 0.773 0.499 0.882 0.647 CB 1.376 36 residues pruned to eliminate duplicates Z: 6 3.076 1.484 0.924 0.452 0.800 0.200 N 0.633 6 residues pruned to eliminate duplicates Z: 24 23.760 2.062 1.060 0.498 0.913 0.478 CB 1.281 23 residues pruned to eliminate duplicates Z: 7 5.006 1.517 0.773 0.378 0.833 0.167 CB 1.039 7 residues pruned to eliminate duplicates Z: 27 24.003 2.026 0.876 0.521 0.885 0.577 CB 1.372 27 residues pruned to eliminate duplicates Z: 20 17.477 2.081 0.832 0.554 0.895 0.632 CB 1.115 20 residues pruned to eliminate duplicates Z: 27 25.975 2.090 0.852 0.538 0.923 0.615 CB 1.373 27 residues pruned to eliminate duplicates Z: 23 20.916 2.080 0.964 0.475 0.909 0.591 CB 1.231 23 residues pruned to eliminate duplicates Z: 20 19.541 2.115 0.888 0.476 0.895 0.579 CB 1.285 20 residues pruned to eliminate duplicates Z: 15 6.106 1.751 0.332 0.246 0.714 0.643 CB 1.313 12 residues pruned to eliminate duplicates Z: 9 4.669 1.697 0.169 0.444 0.750 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 15 7.820 1.823 0.139 0.301 0.857 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 6 3.465 1.898 -0.013 0.184 1.000 0.200 CB 1.210 6 residues pruned to eliminate duplicates Z: 9 3.633 1.825 0.060 0.266 0.750 0.250 CB 1.155 9 residues pruned to eliminate duplicates Z: 15 5.975 1.740 0.192 0.150 0.929 0.357 CB 1.276 15 residues pruned to eliminate duplicates Z: 7 3.231 1.814 0.261 0.150 0.667 0.167 N 1.330 7 residues pruned to eliminate duplicates Z: 19 8.220 1.750 0.261 0.323 0.778 0.500 CB 1.372 20 residues pruned to eliminate duplicates Z: 6 4.876 1.607 0.254 0.427 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 3.849 1.713 0.043 0.475 0.800 0.800 CB 1.235 Z: 11 4.865 1.509 0.178 0.527 0.900 0.300 CB 0.936 17 residues pruned to eliminate duplicates Z: 7 4.145 1.770 -0.039 0.375 1.000 0.167 CB 1.137 7 residues pruned to eliminate duplicates Z: 9 8.757 1.700 0.590 0.571 0.875 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 9.408 1.778 0.492 0.662 1.000 0.571 CB 1.154 10 residues pruned to eliminate duplicates Z: 8 7.526 1.652 0.445 0.765 1.000 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 9 7.384 1.710 0.448 0.703 1.000 0.250 CB 0.876 9 residues pruned to eliminate duplicates Z: 6 4.048 1.610 0.553 0.751 0.800 0.400 CB 0.724 6 residues pruned to eliminate duplicates Z: 11 7.005 1.521 0.244 0.708 1.000 0.500 CB 0.969 10 residues pruned to eliminate duplicates Z: 17 26.899 2.121 0.443 0.784 1.000 0.812 CB 1.711 17 residues pruned to eliminate duplicates Z: 21 24.191 2.167 0.218 0.767 0.950 0.850 CB 1.702 21 residues pruned to eliminate duplicates Z: 17 12.515 1.906 0.436 0.468 0.812 0.625 CA 1.452 17 residues pruned to eliminate duplicates Z: 15 9.232 1.852 0.392 0.480 0.857 0.571 N 1.140 15 residues pruned to eliminate duplicates Z: 21 33.646 2.173 0.860 0.663 0.900 0.650 CB 1.778 21 residues pruned to eliminate duplicates Z: 22 24.059 2.092 0.614 0.687 0.857 0.571 CB 1.528 22 residues pruned to eliminate duplicates Z: 17 30.727 2.169 0.900 0.742 0.938 0.625 CB 1.601 17 residues pruned to eliminate duplicates Z: 22 30.881 2.109 0.632 0.717 0.952 0.714 CB 1.689 22 residues pruned to eliminate duplicates Z: 22 26.588 2.036 0.690 0.661 1.000 0.762 CB 1.453 22 residues pruned to eliminate duplicates Z: 21 28.138 2.136 0.850 0.671 0.900 0.700 CB 1.511 26 residues pruned to eliminate duplicates Z: 20 30.878 2.097 0.955 0.885 1.000 0.632 CB 1.247 20 residues pruned to eliminate duplicates Z: 23 30.612 2.083 0.867 0.691 0.864 0.682 CB 1.631 23 residues pruned to eliminate duplicates Z: 10 7.458 1.963 0.686 0.404 0.667 0.444 CB 1.247 Z: 18 39.741 2.195 0.962 0.867 1.000 0.529 CB 1.637 29 residues pruned to eliminate duplicates Z: 19 31.609 2.187 0.682 0.846 0.889 0.778 CB 1.693 19 residues pruned to eliminate duplicates Z: 23 35.560 2.119 0.814 0.793 1.000 0.500 CB 1.525 22 residues pruned to eliminate duplicates Z: 23 32.891 2.106 0.725 0.855 0.955 0.682 CB 1.492 23 residues pruned to eliminate duplicates Z: 24 42.026 2.140 1.042 0.776 0.957 0.652 CB 1.644 21 residues pruned to eliminate duplicates Z: 22 41.637 2.185 0.903 0.875 1.000 0.619 CB 1.590 24 residues pruned to eliminate duplicates Z: 22 41.951 2.179 0.932 0.906 0.952 0.762 CB 1.624 22 residues pruned to eliminate duplicates Z: 32 9.897 1.690 0.718 0.340 0.742 0.516 CB 0.983 32 residues pruned to eliminate duplicates Z: 12 9.008 1.937 0.516 0.447 0.818 0.455 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 9.554 1.904 0.611 0.645 1.000 0.750 N 0.962 9 residues pruned to eliminate duplicates Z: 9 6.260 1.860 0.489 0.570 0.875 0.750 N 0.854 9 residues pruned to eliminate duplicates Z: 13 9.575 1.895 0.757 0.419 0.750 0.667 N 1.204 13 residues pruned to eliminate duplicates Z: 7 10.157 1.876 0.730 0.633 0.833 0.667 N 1.353 7 residues pruned to eliminate duplicates Z: 10 13.713 1.881 0.895 0.580 1.000 0.444 N 1.187 10 residues pruned to eliminate duplicates Z: 6 13.494 2.024 0.387 0.762 1.000 0.800 O 1.704 6 residues pruned to eliminate duplicates Z: 17 22.275 2.101 0.541 0.646 1.000 0.625 CB 1.501 17 residues pruned to eliminate duplicates Z: 6 2.822 1.418 0.904 0.455 0.800 0.600 N 0.612 6 residues pruned to eliminate duplicates Z: 17 21.044 2.054 0.481 0.708 0.938 0.938 CB 1.527 18 residues pruned to eliminate duplicates Z: 14 20.673 1.956 0.475 0.702 1.000 0.846 CB 1.652 14 residues pruned to eliminate duplicates Z: 11 19.817 2.041 0.468 0.789 1.000 0.800 CA 1.623 11 residues pruned to eliminate duplicates Z: 16 23.710 2.021 0.980 0.546 1.000 0.733 CB 1.462 15 residues pruned to eliminate duplicates Z: 13 18.935 1.949 0.623 0.813 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 12 18.276 1.949 0.646 0.796 1.000 1.000 CB 1.324 12 residues pruned to eliminate duplicates Z: 9 18.715 2.072 0.505 0.855 1.000 1.000 CB 1.565 9 residues pruned to eliminate duplicates Z: 20 18.482 1.925 0.629 0.610 0.895 0.789 CB 1.361 20 residues pruned to eliminate duplicates Z: 16 21.407 2.093 0.459 0.715 0.933 0.867 CB 1.596 16 residues pruned to eliminate duplicates Z: 16 25.640 2.092 0.639 0.790 1.000 0.867 CB 1.497 16 residues pruned to eliminate duplicates Z: 16 18.803 2.058 0.499 0.767 0.933 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 10 17.497 1.897 0.759 0.883 0.889 0.889 CB 1.421 10 residues pruned to eliminate duplicates Z: 7 5.949 1.582 0.446 0.689 1.000 0.667 N 0.893 5 residues pruned to eliminate duplicates Z: 8 3.509 1.565 0.077 0.863 1.000 1.000 N 0.577 8 residues pruned to eliminate duplicates Z: 9 6.614 1.650 0.411 0.655 1.000 0.500 N 0.869 12 residues pruned to eliminate duplicates Z: 11 6.856 1.528 0.394 0.765 1.000 0.700 N 0.805 10 residues pruned to eliminate duplicates Z: 8 4.340 1.659 0.174 0.783 1.000 0.571 N 0.657 8 residues pruned to eliminate duplicates Z: 12 6.627 1.758 0.218 0.511 0.727 0.273 CB 1.269 12 residues pruned to eliminate duplicates Z: 14 10.940 1.804 0.382 0.725 1.000 0.692 CB 0.993 14 residues pruned to eliminate duplicates Z: 6 2.482 1.779 0.404 0.452 0.800 0.600 CB 0.583 6 residues pruned to eliminate duplicates Z: 10 6.417 1.765 0.630 0.309 0.889 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 7 15.281 2.017 0.985 0.651 1.000 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 15 9.593 1.693 0.522 0.653 0.857 0.429 CB 1.007 15 residues pruned to eliminate duplicates Z: 17 14.034 1.801 0.624 0.631 0.938 0.688 CB 1.131 17 residues pruned to eliminate duplicates Z: 15 11.411 1.855 0.523 0.629 0.857 0.643 CB 1.115 15 residues pruned to eliminate duplicates Z: 11 9.900 1.507 0.801 0.658 0.900 0.600 N 1.107 11 residues pruned to eliminate duplicates Z: 13 14.073 1.893 0.726 0.672 0.833 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 15 19.397 1.852 0.825 0.724 1.000 0.786 CB 1.253 15 residues pruned to eliminate duplicates Z: 11 19.557 1.966 0.720 0.888 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 7.065 1.773 0.668 0.382 0.800 0.300 CB 1.071 11 residues pruned to eliminate duplicates Z: 8 4.395 1.635 0.152 0.323 0.857 0.571 O 1.252 6 residues pruned to eliminate duplicates Z: 6 3.429 1.437 0.670 0.267 1.000 0.600 CA 0.833 6 residues pruned to eliminate duplicates Z: 18 7.151 1.674 0.342 0.238 0.824 0.353 N 1.269 15 residues pruned to eliminate duplicates Z: 18 7.436 1.718 0.367 0.197 0.882 0.294 N 1.248 20 residues pruned to eliminate duplicates Z: 9 5.640 1.651 0.156 0.435 1.000 0.750 CB 1.116 13 residues pruned to eliminate duplicates Z: 12 8.316 1.480 0.319 0.693 1.000 0.636 CB 1.077 12 residues pruned to eliminate duplicates Z: 8 6.507 1.734 0.302 0.461 1.000 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 23 9.817 1.675 0.401 0.321 0.864 0.500 CB 1.259 22 residues pruned to eliminate duplicates Z: 12 8.317 1.405 0.329 0.773 1.000 0.545 N 1.055 12 residues pruned to eliminate duplicates Z: 18 10.251 1.620 0.338 0.528 1.000 0.176 CB 1.115 19 residues pruned to eliminate duplicates Z: 13 8.285 1.418 0.433 0.719 0.833 0.417 N 1.159 13 residues pruned to eliminate duplicates Z: 10 7.296 1.397 0.541 0.594 0.889 0.333 N 1.162 8 residues pruned to eliminate duplicates Z: 7 8.715 1.506 0.443 0.827 1.000 1.000 N 1.234 9 residues pruned to eliminate duplicates Z: 6 7.969 1.757 0.085 0.829 1.000 1.000 N 1.406 6 residues pruned to eliminate duplicates Z: 11 6.104 1.522 0.495 0.271 0.900 0.500 N 1.222 9 residues pruned to eliminate duplicates Z: 10 6.243 1.471 0.483 0.523 0.778 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 8.841 1.753 0.442 0.739 1.000 0.800 CB 1.262 6 residues pruned to eliminate duplicates Z: 9 6.188 1.568 0.424 0.513 0.750 0.625 N 1.289 9 residues pruned to eliminate duplicates Z: 10 6.892 1.528 0.424 0.831 1.000 0.667 N 0.793 8 residues pruned to eliminate duplicates 6 1.967 1.125 0.463 0.800 0.800 0.800 CB 0.514 ? Z: 13 7.539 1.418 0.540 0.865 0.917 0.750 CB 0.796 13 residues pruned to eliminate duplicates Z: 11 8.639 1.464 0.617 0.830 0.900 0.600 CB 0.964 11 residues pruned to eliminate duplicates Z: 10 9.298 1.840 0.134 0.704 0.889 0.667 N 1.388 10 residues pruned to eliminate duplicates Z: 10 10.689 1.749 0.135 0.768 1.000 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 10 9.885 1.839 0.161 0.662 0.889 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 9.034 1.876 0.064 0.668 0.889 0.556 N 1.453 10 residues pruned to eliminate duplicates Z: 10 8.546 1.817 0.297 0.633 0.778 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 11 8.473 1.772 0.274 0.558 0.800 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 9 9.750 1.907 0.283 0.677 0.875 0.750 N 1.368 9 residues pruned to eliminate duplicates Z: 11 8.229 1.767 0.229 0.626 0.800 0.700 N 1.330 11 residues pruned to eliminate duplicates Z: 9 7.988 1.883 0.133 0.651 0.875 0.625 N 1.314 9 residues pruned to eliminate duplicates Z: 9 8.467 1.893 0.125 0.683 0.875 0.625 N 1.358 9 residues pruned to eliminate duplicates Z: 15 5.865 1.765 0.075 0.377 0.786 0.500 CB 1.199 15 residues pruned to eliminate duplicates 460 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 9 D: 8 E: 6 F: 10 G: 7 H: 13 I: 8 J: 7 K: 17 L: 11 M: 20 N: 8 O: 12 P: 32 Q: 23 R: 11 S: 22 T: 26 U: 8 V: 8 W: 37 X: 19 Y: 9 Z: 22 Z: 9 Z: 17 Z: 24 Z: 26 Z: 11 CC for partial structure against native data = 21.96 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.561, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.719, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3272 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 686 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 14.078 2.056 0.302 0.491 0.882 0.706 N 1.460 B: 19 23.064 2.151 0.286 0.826 0.889 0.889 CB 1.667 17 residues pruned to eliminate duplicates C: 16 16.639 1.963 0.396 0.676 1.000 0.733 CB 1.333 D: 13 19.046 2.028 0.616 0.698 0.917 0.667 CB 1.529 E: 11 12.550 2.118 0.580 0.563 0.800 0.600 CB 1.394 F: 14 16.929 2.093 0.438 0.652 0.923 0.615 CB 1.467 14 residues pruned to eliminate duplicates G: 8 9.514 2.004 0.123 0.647 0.857 0.714 CB 1.625 8 residues pruned to eliminate duplicates H: 7 13.319 1.837 0.809 0.732 1.000 0.833 CB 1.328 I: 21 26.365 2.016 0.492 0.910 1.000 0.800 CA 1.390 J: 17 14.265 1.892 0.486 0.621 0.812 0.625 CB 1.392 17 residues pruned to eliminate duplicates K: 6 17.110 1.984 0.735 0.848 1.000 0.600 CA 1.648 6 residues pruned to eliminate duplicates L: 8 13.397 1.968 0.581 0.732 1.000 0.714 CB 1.321 M: 14 18.456 1.998 0.615 0.756 0.846 0.538 CB 1.492 N: 14 10.587 1.736 0.436 0.785 0.846 0.538 CB 1.084 O: 18 9.529 1.750 0.383 0.320 0.882 0.412 CB 1.320 8 residues pruned to eliminate duplicates P: 13 12.131 1.789 0.454 0.638 0.917 0.667 CB 1.291 Q: 30 15.394 1.930 0.417 0.528 0.793 0.586 CB 1.281 14 residues pruned to eliminate duplicates R: 15 33.340 2.158 0.849 0.860 1.000 0.786 CB 1.642 19 residues pruned to eliminate duplicates S: 15 30.297 2.203 0.617 0.865 1.000 0.786 CB 1.665 16 residues pruned to eliminate duplicates T: 12 10.867 1.739 0.415 0.816 0.727 0.545 CA 1.392 12 residues pruned to eliminate duplicates U: 11 12.845 1.940 0.996 0.739 0.700 0.500 N 1.209 7 residues pruned to eliminate duplicates V: 17 27.321 2.138 0.730 0.815 0.812 0.750 CB 1.727 17 residues pruned to eliminate duplicates W: 6 5.196 1.991 0.358 0.369 0.800 0.200 N 1.236 X: 14 29.952 2.269 0.532 0.892 0.923 0.923 CB 1.860 14 residues pruned to eliminate duplicates Y: 18 12.126 1.843 0.324 0.597 0.882 0.647 CB 1.246 18 residues pruned to eliminate duplicates Z: 8 11.225 1.878 0.789 0.724 0.857 0.714 CB 1.204 13 residues pruned to eliminate duplicates Z: 21 19.165 2.063 0.494 0.627 0.950 0.650 CB 1.299 16 residues pruned to eliminate duplicates Z: 18 7.887 1.809 0.304 0.380 0.765 0.412 CB 1.205 12 residues pruned to eliminate duplicates Z: 26 16.891 2.012 0.719 0.418 0.880 0.400 CB 1.209 Z: 8 13.965 2.163 0.670 0.523 0.857 0.571 N 1.667 6 residues pruned to eliminate duplicates Z: 22 20.573 1.913 0.529 0.805 0.810 0.619 CA 1.452 22 residues pruned to eliminate duplicates Z: 32 11.936 1.712 0.525 0.345 0.774 0.581 CB 1.256 32 residues pruned to eliminate duplicates Z: 11 14.179 2.010 0.604 0.818 0.900 0.700 CB 1.173 10 residues pruned to eliminate duplicates Z: 6 8.382 1.708 0.405 0.779 1.000 0.800 CA 1.222 Z: 6 9.382 1.803 0.310 0.840 1.000 1.000 CB 1.326 Z: 16 12.611 1.809 0.434 0.832 1.000 0.600 CB 0.943 15 residues pruned to eliminate duplicates Z: 7 7.979 1.746 0.086 0.848 1.000 0.833 CB 1.275 Z: 12 17.383 2.088 0.210 0.871 1.000 0.909 CA 1.513 12 residues pruned to eliminate duplicates Z: 11 7.493 1.578 0.650 0.796 1.000 0.500 CB 0.702 Z: 10 21.019 1.982 0.626 0.793 1.000 0.889 N 1.681 10 residues pruned to eliminate duplicates Z: 44 15.216 1.921 0.626 0.334 0.837 0.512 CB 1.065 37 residues pruned to eliminate duplicates Z: 6 6.988 1.694 0.623 0.791 0.800 0.600 CB 1.100 6 residues pruned to eliminate duplicates Z: 10 14.159 1.901 0.394 0.801 1.000 0.778 N 1.369 8 residues pruned to eliminate duplicates Z: 22 27.707 1.908 0.918 0.877 0.857 0.619 CA 1.400 21 residues pruned to eliminate duplicates Z: 10 8.573 1.921 0.362 0.455 0.889 0.778 CB 1.287 Z: 9 5.672 1.659 0.443 0.402 0.750 0.500 CB 1.238 Z: 14 20.666 1.932 0.947 0.862 0.846 0.538 N 1.322 14 residues pruned to eliminate duplicates Z: 14 7.036 1.883 0.669 0.260 0.615 0.385 CB 1.327 14 residues pruned to eliminate duplicates Z: 10 5.752 1.555 0.212 0.766 0.889 0.667 CB 0.904 Z: 6 4.080 1.896 0.337 0.635 0.800 0.400 CB 0.793 Z: 6 3.900 1.783 0.071 0.772 0.800 0.400 CB 0.897 5 residues pruned to eliminate duplicates Z: 9 2.541 1.584 -0.055 0.339 0.875 0.500 CB 0.818 Z: 9 6.926 1.642 0.262 0.776 1.000 0.875 CB 0.926 9 residues pruned to eliminate duplicates Z: 13 8.814 1.915 0.208 0.513 0.917 0.583 CB 1.184 Z: 19 26.669 2.149 0.413 0.848 0.889 0.722 CB 1.728 19 residues pruned to eliminate duplicates Z: 10 14.316 1.927 0.382 0.880 1.000 0.889 CB 1.299 10 residues pruned to eliminate duplicates Z: 15 25.336 2.149 0.523 0.897 1.000 0.786 CB 1.481 15 residues pruned to eliminate duplicates Z: 6 6.420 1.886 0.109 0.609 0.800 0.600 CB 1.547 Z: 6 5.945 2.079 0.844 0.889 1.000 1.000 CB 0.499 6 residues pruned to eliminate duplicates Z: 6 3.776 1.698 -0.002 0.747 1.000 0.600 CB 0.799 2 residues pruned to eliminate duplicates Z: 6 2.309 1.400 0.189 0.604 0.600 0.600 CB 0.936 Z: 20 32.528 2.048 0.755 0.886 0.947 0.737 CA 1.581 21 residues pruned to eliminate duplicates Z: 13 15.213 1.833 0.604 0.821 0.917 0.833 CB 1.234 Z: 22 16.168 1.998 0.464 0.438 0.905 0.524 CB 1.421 41 residues pruned to eliminate duplicates Z: 34 10.301 1.950 0.518 0.349 0.758 0.485 CB 0.942 34 residues pruned to eliminate duplicates Z: 12 17.766 1.943 0.409 0.825 1.000 0.909 CB 1.477 12 residues pruned to eliminate duplicates Z: 10 9.520 1.752 0.352 0.564 1.000 0.556 CB 1.259 Z: 6 7.364 1.687 0.339 0.767 1.000 0.600 N 1.150 6 residues pruned to eliminate duplicates Z: 14 11.541 1.921 0.112 0.742 1.000 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 15 19.941 1.937 0.653 0.727 0.929 0.500 CB 1.461 12 residues pruned to eliminate duplicates Z: 6 4.498 1.884 0.244 0.879 1.000 1.000 CB 0.622 Z: 7 7.295 1.886 -0.042 0.844 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 21.814 1.970 0.963 0.899 1.000 0.889 CB 1.344 12 residues pruned to eliminate duplicates Z: 6 2.869 1.495 -0.051 0.626 0.800 0.600 N 1.004 Z: 13 3.142 1.842 0.201 0.212 0.417 0.250 CB 1.383 Z: 11 16.728 1.895 0.627 0.865 1.000 0.700 CB 1.257 Z: 7 4.540 1.885 0.349 0.682 0.500 0.333 CB 1.232 7 residues pruned to eliminate duplicates 6 1.534 1.168 0.199 0.506 0.800 0.600 CB 0.609 ? Z: 6 6.189 1.785 0.609 0.381 0.800 0.600 CB 1.367 6 1.953 1.216 0.619 0.397 0.800 0.400 O 0.618 ? Z: 11 14.304 1.912 0.298 0.872 1.000 0.800 CB 1.328 11 residues pruned to eliminate duplicates Z: 8 10.801 1.742 0.775 0.864 0.857 0.857 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 7.993 2.012 0.324 0.609 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 6.680 1.876 0.205 0.557 0.833 0.333 CB 1.371 Z: 10 6.554 1.684 0.084 0.688 0.889 0.667 CB 1.133 Z: 9 6.055 1.722 0.166 0.664 0.875 0.625 CB 1.048 Z: 14 21.980 1.949 0.858 0.801 1.000 0.615 CB 1.295 14 residues pruned to eliminate duplicates Z: 10 6.309 1.879 0.902 0.881 0.889 0.778 CB 0.480 2 residues pruned to eliminate duplicates Z: 6 3.235 1.883 0.110 0.723 0.600 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 11 10.405 1.902 0.186 0.879 0.900 0.900 CB 1.175 11 residues pruned to eliminate duplicates Z: 6 10.671 1.855 0.853 0.645 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 8 4.746 1.440 0.336 0.760 0.857 0.714 CB 0.863 Z: 6 3.530 1.475 0.784 0.396 0.600 0.400 CA 1.117 Z: 29 13.553 1.781 0.499 0.464 0.821 0.464 CB 1.212 29 residues pruned to eliminate duplicates Z: 6 6.646 1.754 0.228 0.780 1.000 0.800 CB 1.078 Z: 13 17.479 1.910 0.635 0.686 1.000 0.833 CA 1.363 13 residues pruned to eliminate duplicates Z: 12 12.877 1.818 0.360 0.732 1.000 0.636 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 21.093 1.962 0.632 0.855 1.000 0.818 CB 1.465 12 residues pruned to eliminate duplicates Z: 8 8.981 1.779 0.025 0.888 1.000 1.000 CB 1.342 8 residues pruned to eliminate duplicates Z: 7 4.127 1.625 0.360 0.814 0.833 0.833 CB 0.696 Z: 6 3.468 1.521 0.374 0.561 0.800 0.800 CB 0.874 Z: 9 2.937 1.614 0.266 0.308 0.625 0.500 CB 1.005 9 residues pruned to eliminate duplicates Z: 7 2.248 1.885 0.085 0.344 0.667 0.500 CB 0.797 6 residues pruned to eliminate duplicates Z: 11 7.906 1.831 0.089 0.652 1.000 0.600 CB 1.088 Z: 6 4.885 1.504 -0.110 0.853 1.000 1.000 CB 1.207 4 residues pruned to eliminate duplicates Z: 9 5.720 1.611 0.027 0.847 1.000 0.750 CB 0.908 9 residues pruned to eliminate duplicates Z: 8 2.692 1.401 0.877 0.343 0.571 0.286 CB 0.803 Z: 7 6.008 1.739 0.346 0.845 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 12 12.899 1.997 0.504 0.738 0.727 0.636 N 1.439 12 residues pruned to eliminate duplicates Z: 6 5.216 1.760 0.548 0.830 1.000 0.600 CB 0.643 Z: 6 8.022 1.804 0.267 0.733 1.000 0.600 N 1.274 Z: 8 9.126 1.857 0.342 0.892 1.000 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 6 2.620 1.484 -0.016 0.425 1.000 0.400 N 0.867 Z: 10 3.669 1.681 0.444 0.418 0.556 0.222 CB 0.988 Z: 8 3.633 1.645 0.457 0.256 0.714 0.429 N 1.060 Z: 6 6.530 1.825 0.387 0.494 0.800 0.400 N 1.451 Z: 8 4.245 1.691 0.191 0.553 0.857 0.286 CB 0.883 8 residues pruned to eliminate duplicates Z: 23 13.424 1.820 0.817 0.414 0.773 0.591 CB 1.225 22 residues pruned to eliminate duplicates Z: 9 4.904 1.770 0.835 0.679 0.875 0.750 CB 0.517 Z: 7 6.350 1.838 -0.084 0.729 1.000 0.500 CB 1.254 8 residues pruned to eliminate duplicates Z: 7 11.808 1.865 0.915 0.846 1.000 0.667 N 1.003 7 residues pruned to eliminate duplicates Z: 7 6.507 1.674 -0.072 0.869 1.000 0.833 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 5.401 1.490 0.531 0.528 0.833 0.500 CB 1.129 Z: 11 14.473 1.972 0.697 0.770 0.900 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 9 7.841 1.646 0.693 0.508 0.875 0.625 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 3.027 1.622 0.214 0.297 0.778 0.333 CB 0.827 Z: 6 7.701 1.644 0.371 0.535 1.000 0.600 CA 1.477 Z: 13 9.567 2.002 0.672 0.678 0.667 0.250 CB 1.051 13 residues pruned to eliminate duplicates Z: 12 13.646 1.819 0.516 0.880 1.000 0.818 CB 1.081 12 residues pruned to eliminate duplicates Z: 12 3.116 1.581 0.223 0.357 0.636 0.273 CB 0.892 Z: 6 4.370 1.555 0.075 0.676 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 3.469 1.548 0.485 0.846 0.800 0.800 CB 0.627 Z: 14 18.614 1.949 0.572 0.825 1.000 0.769 CB 1.271 12 residues pruned to eliminate duplicates Z: 6 4.279 1.110 0.952 0.722 1.000 0.600 CB 0.723 Z: 15 8.694 1.715 0.340 0.492 0.857 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 16 16.355 1.686 0.904 0.812 0.867 0.800 CB 1.157 12 residues pruned to eliminate duplicates Z: 8 2.959 1.635 0.006 0.397 0.857 0.571 CB 0.884 Z: 7 2.149 1.396 0.334 0.391 0.667 0.333 CB 0.793 Z: 8 5.592 1.709 0.344 0.459 0.857 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 9 3.436 1.518 0.543 0.534 0.875 0.625 CB 0.573 Z: 10 8.778 1.576 0.320 0.810 1.000 0.667 N 1.074 10 residues pruned to eliminate duplicates Z: 7 5.329 1.470 0.755 0.657 0.667 0.667 N 1.093 Z: 11 13.861 1.879 0.340 0.881 1.000 0.900 CB 1.260 12 residues pruned to eliminate duplicates Z: 17 29.314 2.027 1.037 0.828 0.875 0.625 N 1.527 15 residues pruned to eliminate duplicates Z: 11 15.298 1.990 0.436 0.661 0.900 0.800 CA 1.620 11 residues pruned to eliminate duplicates Z: 10 10.670 1.965 0.261 0.867 0.889 0.889 CB 1.181 10 residues pruned to eliminate duplicates Z: 7 7.117 1.761 0.076 0.642 1.000 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 20 13.154 1.575 0.734 0.811 0.895 0.474 CB 0.942 16 residues pruned to eliminate duplicates Z: 6 3.894 1.531 0.218 0.385 0.800 0.800 CA 1.318 Z: 12 12.009 1.904 0.354 0.876 1.000 0.636 CB 1.021 12 residues pruned to eliminate duplicates Z: 21 28.942 2.099 0.774 0.805 0.850 0.500 CB 1.568 21 residues pruned to eliminate duplicates Z: 7 5.146 1.512 0.396 0.442 0.833 0.500 N 1.268 7 residues pruned to eliminate duplicates Z: 11 14.488 1.869 0.545 0.899 1.000 0.900 CB 1.134 11 residues pruned to eliminate duplicates Z: 6 2.709 1.610 0.181 0.574 0.800 0.600 CB 0.742 Z: 15 32.551 2.210 0.742 0.892 1.000 0.643 CB 1.623 15 residues pruned to eliminate duplicates Z: 13 9.484 1.923 0.254 0.670 0.833 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 6 3.666 1.316 0.536 0.664 1.000 0.800 CB 0.697 Z: 9 4.986 1.433 0.458 0.820 0.875 0.625 CB 0.731 Z: 11 4.999 1.753 0.146 0.583 0.800 0.600 CB 0.908 11 residues pruned to eliminate duplicates Z: 6 2.325 1.483 0.641 0.299 0.800 0.600 CB 0.668 Z: 7 2.997 1.700 0.001 0.477 0.667 0.500 N 1.103 6 residues pruned to eliminate duplicates Z: 6 2.283 1.380 0.407 0.392 0.800 0.400 CB 0.736 Z: 7 3.768 1.702 -0.048 0.591 0.833 0.667 CB 1.044 9 residues pruned to eliminate duplicates Z: 6 3.226 1.586 0.169 0.298 1.000 0.400 N 0.976 Z: 10 9.848 1.808 0.212 0.837 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 4.314 1.755 -0.045 0.762 0.900 0.600 CB 0.716 11 residues pruned to eliminate duplicates Z: 10 2.422 1.465 0.371 0.221 0.667 0.556 CB 0.836 10 residues pruned to eliminate duplicates Z: 8 7.909 1.519 0.346 0.837 1.000 0.857 N 1.094 8 residues pruned to eliminate duplicates Z: 8 3.679 1.642 0.304 0.512 0.714 0.571 CB 0.899 8 residues pruned to eliminate duplicates 6 1.410 1.099 0.187 0.733 0.800 0.400 CB 0.490 ? Z: 7 3.541 1.791 0.317 0.296 0.667 0.333 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 2.432 1.690 -0.095 0.293 0.800 0.600 CB 1.122 Z: 6 5.490 1.733 0.465 0.473 0.800 0.400 CB 1.242 Z: 8 2.135 1.667 -0.149 0.299 0.857 0.571 CB 0.831 Z: 18 10.441 1.874 0.422 0.543 0.765 0.588 CB 1.192 16 residues pruned to eliminate duplicates Z: 8 2.663 1.738 0.169 0.386 0.857 0.571 CB 0.652 Z: 7 2.977 1.641 -0.174 0.752 0.833 0.833 CB 0.860 Z: 10 5.490 1.333 0.360 0.712 0.889 0.556 CB 0.937 Z: 15 12.486 2.107 0.738 0.637 1.000 0.643 CB 0.802 15 residues pruned to eliminate duplicates Z: 8 8.096 1.709 0.220 0.775 1.000 0.857 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 6.033 1.895 0.436 0.567 0.833 0.833 CB 1.018 7 residues pruned to eliminate duplicates Z: 10 4.270 1.354 0.632 0.304 0.778 0.222 O 1.030 Z: 7 3.041 1.520 0.254 0.382 0.833 0.167 N 0.886 Z: 8 8.332 1.691 0.388 0.669 0.857 0.714 CB 1.339 8 residues pruned to eliminate duplicates Z: 7 3.427 1.876 -0.352 0.749 1.000 0.667 CB 0.922 7 residues pruned to eliminate duplicates Z: 7 2.359 1.797 -0.074 0.425 0.667 0.500 CB 0.939 4 residues pruned to eliminate duplicates Z: 9 2.825 1.449 0.086 0.414 0.750 0.250 N 0.925 Z: 8 7.875 1.596 0.590 0.721 0.857 0.429 N 1.120 6 residues pruned to eliminate duplicates Z: 7 3.351 1.646 0.044 0.539 0.667 0.667 CA 1.149 7 residues pruned to eliminate duplicates Z: 10 6.009 1.697 0.532 0.656 0.889 0.444 CB 0.750 9 residues pruned to eliminate duplicates Z: 6 3.018 1.575 0.773 0.254 0.600 0.200 CB 1.069 Z: 6 3.398 2.053 -0.143 0.326 1.000 0.600 CB 1.046 Z: 8 2.602 1.205 0.085 0.329 0.857 0.429 CB 1.059 Z: 22 9.276 1.686 0.445 0.393 0.762 0.619 N 1.221 22 residues pruned to eliminate duplicates Z: 6 2.692 1.304 0.149 0.299 1.000 0.800 O 1.006 Z: 11 22.123 2.151 0.713 0.730 1.000 0.700 CA 1.544 11 residues pruned to eliminate duplicates Z: 8 3.937 1.587 0.491 0.231 0.857 0.429 CB 1.004 Z: 8 3.095 1.499 -0.025 0.312 0.857 0.571 CB 1.149 Z: 9 4.228 1.679 0.902 0.175 0.750 0.625 CB 0.925 Z: 8 8.808 1.815 0.385 0.758 1.000 0.857 CB 1.052 Z: 11 9.795 1.779 0.470 0.724 0.900 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 13 6.151 1.762 0.405 0.379 0.667 0.250 CB 1.224 Z: 17 13.297 1.635 0.368 0.677 0.938 0.562 CB 1.346 16 residues pruned to eliminate duplicates Z: 10 6.924 1.711 0.314 0.553 1.000 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 7 5.614 1.705 0.783 0.419 0.667 0.333 CB 1.230 Z: 7 4.660 1.552 0.242 0.685 1.000 0.500 CB 0.832 Z: 9 3.781 1.587 0.492 0.270 0.875 0.625 CB 0.839 Z: 6 3.339 1.865 0.189 0.436 0.600 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 2.877 1.675 0.268 0.396 0.667 0.500 CB 0.925 Z: 21 10.574 1.773 0.412 0.524 0.800 0.600 CB 1.153 21 residues pruned to eliminate duplicates Z: 7 3.333 1.573 -0.024 0.757 0.833 0.833 CB 0.846 Z: 7 4.162 1.504 0.723 0.841 0.500 0.500 N 0.978 Z: 11 9.289 1.828 0.392 0.571 0.900 0.600 CB 1.198 9 residues pruned to eliminate duplicates Z: 6 3.103 1.280 0.178 0.675 0.800 0.800 O 0.979 6 1.542 1.213 0.214 0.375 0.600 0.400 CB 0.891 ? Z: 8 4.439 1.674 0.392 0.756 1.000 0.714 CB 0.573 Z: 7 5.301 1.551 0.549 0.591 0.833 0.833 CB 0.992 Z: 8 3.167 1.608 1.289 0.283 0.714 0.286 CB 0.582 Z: 6 5.546 1.822 0.476 0.585 1.000 0.400 CB 0.850 6 residues pruned to eliminate duplicates Z: 21 10.499 1.914 0.364 0.474 0.850 0.500 CB 1.086 33 residues pruned to eliminate duplicates Z: 11 8.181 1.753 0.359 0.873 1.000 0.700 CB 0.791 8 residues pruned to eliminate duplicates Z: 11 8.005 2.002 0.401 0.459 0.800 0.500 CB 1.176 11 residues pruned to eliminate duplicates Z: 6 2.989 1.468 0.594 0.300 0.800 0.600 CB 0.893 Z: 6 3.126 1.328 1.064 0.359 0.600 0.600 O 0.989 Z: 6 7.926 1.561 1.298 0.521 0.800 0.600 C 1.210 Z: 6 3.948 1.555 0.124 0.418 1.000 0.400 CB 1.101 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 13.114 2.054 0.402 0.654 1.000 0.857 CB 1.492 8 residues pruned to eliminate duplicates Z: 8 15.579 2.028 0.661 0.720 1.000 0.571 CB 1.434 13 residues pruned to eliminate duplicates Z: 9 3.525 1.329 0.123 0.582 1.000 0.500 CB 0.772 Z: 7 2.575 1.260 0.155 0.552 1.000 0.667 CB 0.687 7 residues pruned to eliminate duplicates 6 1.568 1.272 0.404 0.323 0.600 0.200 CB 0.794 ? Z: 7 4.281 1.930 0.324 0.375 0.833 0.333 CB 0.939 5 residues pruned to eliminate duplicates Z: 7 4.425 1.381 0.487 0.601 0.833 0.667 CA 0.959 8 residues pruned to eliminate duplicates Z: 7 5.321 1.415 0.553 0.687 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 5.073 1.444 0.231 0.702 1.000 0.800 N 1.062 6 residues pruned to eliminate duplicates Z: 9 4.692 1.315 0.433 0.642 0.750 0.500 N 1.027 7 residues pruned to eliminate duplicates Z: 12 5.617 1.216 0.694 0.757 0.909 0.636 N 0.720 11 residues pruned to eliminate duplicates Z: 12 6.082 1.288 0.412 0.707 0.909 0.364 CB 0.919 12 residues pruned to eliminate duplicates Z: 9 4.470 1.331 0.696 0.624 0.875 0.625 N 0.712 9 residues pruned to eliminate duplicates Z: 7 3.825 1.357 0.218 0.433 1.000 0.167 CB 1.013 6 1.499 1.199 0.497 0.289 0.800 0.200 CB 0.591 ? Z: 6 6.164 1.656 0.184 0.674 1.000 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 6.705 1.700 0.213 0.698 1.000 0.600 CA 1.213 7 residues pruned to eliminate duplicates Z: 7 5.000 1.375 0.540 0.794 0.833 0.833 CB 0.893 6 residues pruned to eliminate duplicates Z: 17 12.669 1.642 0.541 0.775 0.938 0.438 CB 1.047 17 residues pruned to eliminate duplicates Z: 13 13.785 1.741 0.506 0.736 1.000 0.833 CB 1.228 13 residues pruned to eliminate duplicates Z: 14 11.716 1.760 0.672 0.746 0.846 0.769 CB 1.048 14 residues pruned to eliminate duplicates Z: 14 12.118 1.739 0.568 0.579 0.846 0.538 CB 1.350 14 residues pruned to eliminate duplicates Z: 13 12.460 1.790 0.645 0.647 0.750 0.750 CB 1.420 13 residues pruned to eliminate duplicates Z: 8 12.947 1.913 0.852 0.655 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 9 10.688 1.741 0.764 0.581 0.875 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 10 13.331 1.879 0.787 0.731 0.889 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 13.565 1.788 0.811 0.577 1.000 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 14 14.870 1.814 0.609 0.686 0.923 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 16 11.276 1.764 0.726 0.524 0.800 0.467 CB 1.167 16 residues pruned to eliminate duplicates Z: 13 18.436 1.907 0.810 0.623 1.000 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 6 4.413 1.709 0.464 0.422 0.800 0.800 N 1.070 6 residues pruned to eliminate duplicates Z: 14 12.687 1.717 0.748 0.718 0.846 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 5.735 1.450 0.679 0.425 0.833 0.500 O 1.248 7 residues pruned to eliminate duplicates Z: 7 4.205 1.353 0.875 0.571 0.667 0.500 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 3.236 1.513 0.657 0.410 0.571 0.286 CB 0.938 7 residues pruned to eliminate duplicates Z: 10 5.208 1.401 0.687 0.686 0.667 0.333 O 0.928 9 residues pruned to eliminate duplicates 7 1.860 1.541 0.499 0.439 0.333 0.000 CB 1.051 ? Z: 7 9.079 1.753 0.511 0.634 1.000 0.333 O 1.234 6 residues pruned to eliminate duplicates Z: 7 9.157 1.617 0.848 0.625 1.000 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 21 12.548 1.811 0.421 0.566 0.850 0.400 CB 1.203 20 residues pruned to eliminate duplicates Z: 6 5.472 1.676 0.069 0.609 1.000 0.600 O 1.231 6 residues pruned to eliminate duplicates Z: 19 13.955 1.789 0.377 0.640 0.944 0.500 CB 1.240 20 residues pruned to eliminate duplicates Z: 7 8.396 1.626 0.300 0.682 1.000 0.833 CB 1.372 13 residues pruned to eliminate duplicates Z: 8 7.471 1.435 0.391 0.615 1.000 0.429 CB 1.269 Z: 7 6.722 1.471 0.334 0.708 1.000 0.833 N 1.158 7 residues pruned to eliminate duplicates Z: 8 8.117 1.603 0.537 0.556 0.857 0.714 N 1.376 15 residues pruned to eliminate duplicates Z: 8 3.611 1.294 0.451 0.609 0.857 0.429 O 0.765 Z: 6 2.707 1.295 0.178 0.685 0.800 0.600 O 0.837 6 residues pruned to eliminate duplicates Z: 7 5.871 1.614 0.483 0.605 0.833 0.333 O 1.089 8 residues pruned to eliminate duplicates Z: 6 3.247 1.826 0.237 0.709 1.000 0.800 CB 0.532 3 residues pruned to eliminate duplicates Z: 13 21.938 2.061 0.623 0.851 0.917 0.750 CB 1.528 14 residues pruned to eliminate duplicates Z: 15 19.759 1.918 0.535 0.828 1.000 0.714 CB 1.351 13 residues pruned to eliminate duplicates Z: 13 25.666 2.057 0.703 0.888 1.000 1.000 CB 1.524 15 residues pruned to eliminate duplicates Z: 16 22.518 1.840 0.768 0.804 1.000 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 13 12.868 1.941 0.860 0.504 0.833 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 13 12.183 1.908 1.010 0.488 0.750 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 11 16.806 1.884 0.942 0.754 0.800 0.600 CB 1.448 11 residues pruned to eliminate duplicates Z: 26 18.086 1.922 0.783 0.509 0.800 0.600 CB 1.308 26 residues pruned to eliminate duplicates Z: 10 13.182 1.886 0.943 0.657 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 18 12.954 1.882 0.838 0.431 0.765 0.529 CB 1.276 18 residues pruned to eliminate duplicates Z: 14 14.048 1.874 0.984 0.357 0.923 0.462 CB 1.325 14 residues pruned to eliminate duplicates Z: 14 13.312 1.914 1.013 0.481 0.846 0.615 CB 1.154 20 residues pruned to eliminate duplicates Z: 19 11.919 1.894 0.514 0.475 0.889 0.611 CB 1.130 19 residues pruned to eliminate duplicates Z: 30 14.355 1.913 0.452 0.470 0.862 0.448 CB 1.148 29 residues pruned to eliminate duplicates Z: 8 12.163 1.712 1.112 0.511 1.000 0.571 O 1.259 8 residues pruned to eliminate duplicates Z: 20 10.528 1.807 0.311 0.591 0.895 0.895 CB 1.044 20 residues pruned to eliminate duplicates Z: 20 12.296 1.864 0.401 0.612 0.895 0.895 CB 1.086 20 residues pruned to eliminate duplicates Z: 20 12.445 1.887 0.247 0.555 0.895 0.632 CB 1.286 20 residues pruned to eliminate duplicates Z: 16 13.143 1.918 0.254 0.650 0.933 0.733 CB 1.315 16 residues pruned to eliminate duplicates Z: 20 10.487 1.864 0.171 0.522 0.842 0.632 CB 1.280 20 residues pruned to eliminate duplicates Z: 22 11.686 1.865 0.112 0.549 1.000 0.714 CB 1.172 22 residues pruned to eliminate duplicates Z: 16 12.614 1.912 0.210 0.677 1.000 0.800 CB 1.196 16 residues pruned to eliminate duplicates Z: 21 12.629 1.871 0.241 0.533 0.900 0.650 CB 1.309 21 residues pruned to eliminate duplicates Z: 6 8.527 2.096 0.086 0.747 1.000 1.000 CB 1.343 6 residues pruned to eliminate duplicates Z: 22 10.391 1.783 0.144 0.548 0.952 0.762 CB 1.114 22 residues pruned to eliminate duplicates Z: 17 14.114 1.857 0.327 0.584 1.000 0.812 CB 1.321 17 residues pruned to eliminate duplicates Z: 8 4.370 1.703 0.280 0.420 0.714 0.143 CB 1.153 4 residues pruned to eliminate duplicates Z: 7 12.656 1.821 0.472 0.807 1.000 0.833 CB 1.476 8 residues pruned to eliminate duplicates Z: 13 12.238 1.678 0.311 0.904 1.000 0.833 CB 1.144 13 residues pruned to eliminate duplicates Z: 13 9.268 1.758 0.292 0.616 0.833 0.667 N 1.267 13 residues pruned to eliminate duplicates Z: 16 8.662 1.663 0.375 0.651 0.867 0.667 CB 0.981 16 residues pruned to eliminate duplicates Z: 8 4.802 1.623 0.471 0.490 1.000 0.714 CB 0.768 8 residues pruned to eliminate duplicates Z: 11 5.148 1.532 0.475 0.421 0.800 0.500 CB 0.978 11 residues pruned to eliminate duplicates Z: 18 8.738 1.672 0.494 0.580 0.824 0.529 CB 0.954 18 residues pruned to eliminate duplicates Z: 16 10.888 1.633 0.570 0.654 0.933 0.533 N 1.018 16 residues pruned to eliminate duplicates Z: 16 9.939 1.634 0.364 0.695 0.933 0.667 CB 1.032 16 residues pruned to eliminate duplicates Z: 15 9.156 1.650 0.552 0.777 0.857 0.500 N 0.873 15 residues pruned to eliminate duplicates Z: 14 9.495 1.703 0.420 0.761 0.923 0.615 CB 0.935 14 residues pruned to eliminate duplicates Z: 17 8.453 1.673 0.444 0.793 0.750 0.500 CB 0.902 17 residues pruned to eliminate duplicates Z: 15 7.799 1.681 0.742 0.702 0.786 0.500 CB 0.754 15 residues pruned to eliminate duplicates Z: 6 6.876 1.772 0.758 0.512 0.800 0.400 CB 1.220 6 residues pruned to eliminate duplicates Z: 14 8.064 1.663 0.506 0.525 0.846 0.385 N 1.030 14 residues pruned to eliminate duplicates Z: 6 2.230 1.665 0.395 0.455 0.600 0.200 CB 0.749 Z: 10 8.088 1.605 0.503 0.806 1.000 0.444 CB 0.856 11 residues pruned to eliminate duplicates Z: 11 5.704 1.512 0.564 0.713 0.700 0.300 CB 0.899 10 residues pruned to eliminate duplicates Z: 21 13.815 1.685 0.474 0.798 0.850 0.600 CB 1.128 22 residues pruned to eliminate duplicates Z: 8 3.187 1.909 0.027 0.375 0.571 0.286 CB 1.230 8 residues pruned to eliminate duplicates Z: 10 5.031 1.827 0.419 0.482 0.778 0.333 CB 0.846 20 residues pruned to eliminate duplicates Z: 8 4.583 1.853 0.255 0.512 0.714 0.286 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 6.262 1.697 0.179 0.647 1.000 0.889 CB 0.910 10 residues pruned to eliminate duplicates Z: 11 4.255 1.781 0.299 0.375 0.600 0.500 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 11.078 1.767 0.641 0.570 0.889 0.667 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 8.665 1.660 1.025 0.764 0.625 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 11.088 1.859 0.550 0.600 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 11 13.097 1.842 0.529 0.681 1.000 0.700 CB 1.245 10 residues pruned to eliminate duplicates Z: 11 14.112 1.920 0.329 0.902 0.900 0.800 CB 1.386 11 residues pruned to eliminate duplicates Z: 19 11.959 1.917 0.203 0.685 0.833 0.667 CB 1.237 19 residues pruned to eliminate duplicates Z: 18 14.505 1.940 0.194 0.705 1.000 0.588 CB 1.260 19 residues pruned to eliminate duplicates Z: 10 11.852 2.004 0.303 0.849 0.889 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 18 15.386 1.998 0.441 0.660 0.882 0.471 CB 1.267 18 residues pruned to eliminate duplicates Z: 10 13.054 1.997 0.259 0.904 1.000 0.889 CB 1.233 10 residues pruned to eliminate duplicates Z: 18 16.215 1.979 0.549 0.655 0.941 0.529 CB 1.180 18 residues pruned to eliminate duplicates Z: 18 14.711 2.001 0.377 0.659 0.882 0.588 CB 1.266 18 residues pruned to eliminate duplicates Z: 17 13.424 1.901 0.318 0.646 0.938 0.438 CB 1.247 17 residues pruned to eliminate duplicates Z: 20 15.268 1.914 0.468 0.645 0.947 0.421 CB 1.149 20 residues pruned to eliminate duplicates Z: 16 12.373 1.980 0.298 0.700 0.867 0.400 CB 1.196 16 residues pruned to eliminate duplicates Z: 19 16.158 1.938 0.386 0.682 1.000 0.444 CB 1.199 19 residues pruned to eliminate duplicates Z: 18 13.419 1.966 0.326 0.636 0.941 0.471 CB 1.167 18 residues pruned to eliminate duplicates Z: 6 2.691 1.797 -0.136 0.498 0.800 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 17 13.687 1.948 0.446 0.655 0.938 0.500 CB 1.122 17 residues pruned to eliminate duplicates Z: 19 12.375 1.861 0.462 0.685 0.889 0.500 CB 1.017 19 residues pruned to eliminate duplicates Z: 20 15.050 1.922 0.474 0.677 0.947 0.526 CB 1.093 18 residues pruned to eliminate duplicates Z: 7 6.321 1.774 0.513 0.432 0.833 0.333 CB 1.237 7 residues pruned to eliminate duplicates Z: 21 11.907 1.844 0.510 0.650 0.850 0.500 CB 0.978 21 residues pruned to eliminate duplicates Z: 21 13.646 1.811 0.597 0.656 0.900 0.500 CB 1.014 20 residues pruned to eliminate duplicates Z: 10 15.333 1.909 0.632 0.711 0.889 0.444 N 1.524 10 residues pruned to eliminate duplicates Z: 8 15.644 2.104 0.741 0.526 0.857 0.571 CA 1.835 8 residues pruned to eliminate duplicates Z: 12 12.695 1.927 0.414 0.415 0.909 0.455 N 1.688 12 residues pruned to eliminate duplicates Z: 12 12.107 2.031 0.594 0.455 0.818 0.364 CB 1.443 12 residues pruned to eliminate duplicates Z: 11 11.322 1.832 0.556 0.571 0.900 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 11 15.000 2.042 0.749 0.506 0.900 0.600 N 1.467 11 residues pruned to eliminate duplicates Z: 16 22.906 2.026 0.673 0.773 0.933 0.467 N 1.469 16 residues pruned to eliminate duplicates Z: 14 20.308 2.124 0.666 0.765 0.846 0.462 N 1.487 14 residues pruned to eliminate duplicates Z: 13 18.489 1.998 0.840 0.799 0.833 0.583 N 1.341 13 residues pruned to eliminate duplicates Z: 13 26.138 2.176 0.983 0.719 0.917 0.667 CB 1.565 14 residues pruned to eliminate duplicates Z: 15 19.655 1.845 0.724 0.822 0.929 0.571 N 1.346 15 residues pruned to eliminate duplicates Z: 20 24.688 2.002 0.686 0.608 0.947 0.579 N 1.599 19 residues pruned to eliminate duplicates Z: 23 35.518 1.904 0.996 0.914 1.000 0.636 CA 1.409 22 residues pruned to eliminate duplicates Z: 20 32.277 1.985 0.974 0.876 0.947 0.579 CA 1.450 20 residues pruned to eliminate duplicates Z: 15 22.195 1.897 0.924 0.780 0.857 0.714 CB 1.481 15 residues pruned to eliminate duplicates Z: 16 28.856 1.978 1.015 0.722 1.000 0.733 N 1.531 16 residues pruned to eliminate duplicates Z: 20 36.636 2.035 1.119 0.870 0.895 0.526 CA 1.590 21 residues pruned to eliminate duplicates Z: 21 25.809 1.931 0.862 0.851 0.800 0.700 CA 1.485 20 residues pruned to eliminate duplicates Z: 13 23.137 1.949 1.090 0.814 0.917 0.583 CA 1.361 13 residues pruned to eliminate duplicates Z: 9 11.492 1.714 0.532 0.744 0.875 0.750 CB 1.421 9 residues pruned to eliminate duplicates Z: 18 14.470 1.743 0.680 0.560 0.882 0.353 N 1.282 18 residues pruned to eliminate duplicates Z: 15 18.941 1.750 1.174 0.756 0.929 0.500 N 1.141 15 residues pruned to eliminate duplicates Z: 20 11.948 1.678 0.593 0.551 0.895 0.632 N 1.090 20 residues pruned to eliminate duplicates Z: 9 9.486 1.685 0.353 0.666 1.000 0.625 N 1.262 8 residues pruned to eliminate duplicates Z: 9 8.413 1.823 0.519 0.505 0.875 0.500 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 9.341 1.852 0.408 0.719 1.000 1.000 CB 1.111 8 residues pruned to eliminate duplicates Z: 12 10.244 2.021 0.394 0.517 0.727 0.364 CB 1.482 12 residues pruned to eliminate duplicates Z: 11 6.171 1.683 0.246 0.423 0.800 0.500 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 10.678 1.725 0.373 0.651 1.000 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 7.008 2.115 0.527 0.239 0.700 0.500 CB 1.327 Z: 6 9.305 2.017 0.613 0.329 1.000 0.800 CB 1.543 19 residues pruned to eliminate duplicates Z: 9 8.065 1.743 0.623 0.507 0.875 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 7.762 1.930 0.445 0.428 0.857 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 21 9.178 2.020 0.423 0.267 0.700 0.400 CB 1.330 28 residues pruned to eliminate duplicates Z: 6 4.477 1.601 0.565 0.388 0.800 0.600 C 1.125 6 residues pruned to eliminate duplicates Z: 12 7.978 1.937 0.169 0.340 0.818 0.455 CB 1.547 12 residues pruned to eliminate duplicates Z: 15 10.824 1.995 0.338 0.481 0.786 0.571 CB 1.406 17 residues pruned to eliminate duplicates Z: 7 6.131 1.700 0.537 0.715 0.833 0.500 CB 0.947 Z: 6 5.016 1.838 0.216 0.825 1.000 0.800 CB 0.757 6 residues pruned to eliminate duplicates Z: 11 6.786 1.874 0.620 0.302 0.700 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 6 4.168 1.897 0.194 0.563 1.000 0.400 CB 0.774 6 residues pruned to eliminate duplicates Z: 24 13.502 2.055 0.547 0.435 0.826 0.348 CB 1.146 24 residues pruned to eliminate duplicates Z: 17 10.488 1.944 0.475 0.500 0.875 0.562 CB 1.045 17 residues pruned to eliminate duplicates Z: 24 18.178 2.032 0.815 0.504 0.870 0.478 CB 1.177 24 residues pruned to eliminate duplicates Z: 11 10.149 1.938 0.681 0.623 0.800 0.400 CB 1.097 11 residues pruned to eliminate duplicates Z: 22 16.651 2.109 0.803 0.465 0.905 0.571 CB 1.095 22 residues pruned to eliminate duplicates Z: 21 15.225 2.053 0.739 0.420 1.000 0.550 CB 1.037 21 residues pruned to eliminate duplicates Z: 19 14.566 2.095 0.755 0.519 0.944 0.500 CB 0.971 19 residues pruned to eliminate duplicates Z: 42 19.692 2.046 0.603 0.477 0.829 0.610 CB 1.157 62 residues pruned to eliminate duplicates Z: 12 17.008 2.114 0.985 0.590 1.000 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 28 18.088 2.014 0.687 0.515 0.889 0.481 CB 1.136 28 residues pruned to eliminate duplicates Z: 25 17.910 1.988 0.862 0.395 0.917 0.458 CB 1.204 25 residues pruned to eliminate duplicates Z: 26 17.913 2.010 0.827 0.463 0.920 0.520 CB 1.101 26 residues pruned to eliminate duplicates Z: 52 18.261 2.011 0.506 0.456 0.804 0.431 CB 1.099 75 residues pruned to eliminate duplicates Z: 7 6.415 1.829 0.225 0.533 1.000 0.833 N 1.133 7 residues pruned to eliminate duplicates Z: 6 2.678 1.456 0.044 0.455 0.800 0.200 N 1.032 Z: 8 6.644 1.748 0.183 0.763 0.857 0.714 CB 1.122 13 residues pruned to eliminate duplicates Z: 10 5.118 1.627 0.154 0.668 0.778 0.333 CB 1.001 10 residues pruned to eliminate duplicates Z: 8 5.661 1.698 0.206 0.577 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 2.998 1.611 0.381 0.465 0.600 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 8 9.105 1.757 0.649 0.614 1.000 0.429 CB 1.067 9 residues pruned to eliminate duplicates Z: 10 6.038 1.568 0.399 0.694 0.778 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 13 30.042 2.119 0.920 0.807 1.000 0.667 N 1.632 13 residues pruned to eliminate duplicates Z: 22 32.940 2.095 0.668 0.870 1.000 0.762 CB 1.502 22 residues pruned to eliminate duplicates Z: 21 32.114 2.173 0.481 0.890 1.000 0.750 CB 1.605 21 residues pruned to eliminate duplicates Z: 17 33.912 2.230 0.816 0.906 1.000 0.750 CB 1.489 17 residues pruned to eliminate duplicates Z: 20 29.341 2.125 0.623 0.834 0.842 0.579 CB 1.737 20 residues pruned to eliminate duplicates Z: 16 27.558 2.188 0.666 0.839 1.000 0.867 CB 1.457 15 residues pruned to eliminate duplicates Z: 16 31.377 2.134 0.817 0.882 1.000 0.600 CB 1.511 16 residues pruned to eliminate duplicates Z: 19 33.383 2.175 0.704 0.841 0.944 0.667 CB 1.677 19 residues pruned to eliminate duplicates Z: 19 29.575 2.215 0.791 0.754 0.833 0.611 CB 1.682 20 residues pruned to eliminate duplicates Z: 22 27.066 2.034 0.929 0.750 0.857 0.476 CB 1.405 22 residues pruned to eliminate duplicates Z: 18 27.492 2.202 0.856 0.713 0.765 0.471 N 1.759 18 residues pruned to eliminate duplicates Z: 17 31.466 2.203 0.668 0.803 1.000 0.562 CB 1.642 17 residues pruned to eliminate duplicates Z: 19 23.419 2.070 0.871 0.711 0.944 0.500 CB 1.246 19 residues pruned to eliminate duplicates Z: 13 25.025 2.140 0.976 0.726 1.000 0.833 CB 1.393 13 residues pruned to eliminate duplicates Z: 18 14.598 2.075 0.660 0.542 0.765 0.235 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 18.448 2.087 0.533 0.578 0.941 0.706 N 1.379 18 residues pruned to eliminate duplicates Z: 12 12.514 1.969 0.652 0.449 0.818 0.273 N 1.493 12 residues pruned to eliminate duplicates Z: 9 17.766 1.954 0.897 0.524 1.000 0.375 CB 1.654 9 residues pruned to eliminate duplicates Z: 8 14.864 1.762 0.890 0.710 1.000 0.571 CA 1.394 8 residues pruned to eliminate duplicates Z: 12 19.339 2.027 0.747 0.743 0.818 0.545 CB 1.618 12 residues pruned to eliminate duplicates Z: 11 11.047 1.879 0.620 0.471 0.900 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 9 8.451 1.974 0.454 0.506 0.750 0.625 N 1.380 9 residues pruned to eliminate duplicates Z: 10 5.781 1.962 0.381 0.406 0.556 0.333 N 1.412 10 residues pruned to eliminate duplicates Z: 11 9.754 1.896 0.709 0.408 0.900 0.200 N 1.164 11 residues pruned to eliminate duplicates Z: 9 8.790 2.019 0.333 0.500 0.750 0.625 CB 1.540 9 residues pruned to eliminate duplicates Z: 8 11.521 2.121 0.465 0.575 0.857 0.429 N 1.521 8 residues pruned to eliminate duplicates Z: 12 9.269 1.939 0.725 0.514 0.727 0.636 N 1.134 8 residues pruned to eliminate duplicates Z: 14 15.678 1.823 0.435 0.666 1.000 0.615 CB 1.426 14 residues pruned to eliminate duplicates Z: 15 16.962 2.134 0.506 0.614 0.929 0.643 CB 1.363 15 residues pruned to eliminate duplicates Z: 17 22.109 2.107 0.514 0.656 1.000 0.812 CB 1.499 17 residues pruned to eliminate duplicates Z: 10 19.772 2.042 0.674 0.828 0.889 0.778 CB 1.634 10 residues pruned to eliminate duplicates Z: 14 18.013 2.047 0.646 0.600 0.923 0.769 CB 1.460 14 residues pruned to eliminate duplicates Z: 15 17.281 2.030 0.617 0.586 0.857 0.643 CB 1.512 15 residues pruned to eliminate duplicates Z: 7 12.149 2.132 0.464 0.637 0.833 0.500 CB 1.678 7 residues pruned to eliminate duplicates Z: 18 18.981 1.974 0.486 0.626 0.941 0.588 CB 1.481 18 residues pruned to eliminate duplicates Z: 12 19.685 2.198 0.357 0.746 0.909 0.636 CB 1.758 12 residues pruned to eliminate duplicates Z: 11 15.848 2.061 0.636 0.798 0.800 0.700 N 1.431 11 residues pruned to eliminate duplicates Z: 12 22.875 1.937 0.759 0.872 1.000 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 11 21.772 2.034 0.761 0.836 0.900 0.800 CB 1.599 11 residues pruned to eliminate duplicates Z: 6 3.424 1.593 0.139 0.612 0.600 0.200 N 1.266 Z: 9 5.885 1.569 0.158 0.753 1.000 0.750 N 0.914 6 residues pruned to eliminate duplicates Z: 10 7.554 1.602 0.453 0.787 0.889 0.667 N 0.945 9 residues pruned to eliminate duplicates Z: 9 5.893 1.606 0.273 0.794 0.875 0.625 N 0.900 9 residues pruned to eliminate duplicates Z: 13 15.656 1.845 0.500 0.792 1.000 0.917 CB 1.264 13 residues pruned to eliminate duplicates Z: 8 4.916 1.626 0.014 0.574 0.857 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 17 15.070 1.837 0.514 0.675 0.938 0.750 CB 1.229 16 residues pruned to eliminate duplicates Z: 12 13.094 1.814 0.676 0.741 1.000 0.727 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 10.715 1.952 0.357 0.759 0.778 0.556 N 1.378 10 residues pruned to eliminate duplicates Z: 14 16.255 1.967 0.356 0.752 1.000 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 13 18.501 1.950 0.509 0.814 1.000 0.833 CB 1.382 13 residues pruned to eliminate duplicates Z: 17 12.159 1.835 0.493 0.600 0.875 0.688 CB 1.153 17 residues pruned to eliminate duplicates Z: 12 20.302 2.009 0.637 0.825 1.000 1.000 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 20.428 1.995 0.505 0.877 1.000 0.900 CB 1.562 11 residues pruned to eliminate duplicates Z: 17 13.782 1.896 0.495 0.633 0.812 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 12 6.408 1.773 0.544 0.306 0.727 0.273 CB 1.204 12 residues pruned to eliminate duplicates Z: 8 3.570 1.469 -0.052 0.466 1.000 0.571 CB 1.004 Z: 6 4.461 1.601 0.577 0.264 1.000 0.200 CA 1.034 6 residues pruned to eliminate duplicates Z: 7 2.624 1.442 0.139 0.525 1.000 0.500 CB 0.636 7 residues pruned to eliminate duplicates Z: 8 6.020 1.925 0.313 0.435 0.714 0.286 N 1.348 6 residues pruned to eliminate duplicates Z: 8 3.320 1.370 0.415 0.619 0.857 0.714 CB 0.675 Z: 8 2.841 1.330 0.195 0.753 0.714 0.286 CB 0.755 8 residues pruned to eliminate duplicates Z: 9 3.554 1.447 0.260 0.508 0.750 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 14 7.390 1.275 0.475 0.593 1.000 0.462 N 0.997 10 residues pruned to eliminate duplicates Z: 11 7.064 1.303 0.472 0.676 0.900 0.400 N 1.100 10 residues pruned to eliminate duplicates Z: 6 2.817 1.175 0.496 0.528 0.800 0.200 N 0.871 6 residues pruned to eliminate duplicates Z: 6 6.579 1.492 0.454 0.626 1.000 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 8 7.412 1.732 0.231 0.634 1.000 0.714 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 7.998 1.784 0.324 0.529 1.000 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 9 6.912 1.702 0.503 0.304 0.875 0.375 O 1.358 9 residues pruned to eliminate duplicates Z: 7 3.191 1.772 0.092 0.551 0.833 0.833 CB 0.769 7 residues pruned to eliminate duplicates Z: 9 4.781 1.729 0.152 0.484 0.875 0.500 CB 0.986 9 residues pruned to eliminate duplicates Z: 8 3.740 1.552 0.439 0.720 0.857 0.714 CB 0.605 8 residues pruned to eliminate duplicates Z: 13 6.940 1.426 0.384 0.613 0.833 0.583 CB 1.094 8 residues pruned to eliminate duplicates Z: 12 11.220 1.544 0.612 0.854 1.000 0.818 CB 1.004 14 residues pruned to eliminate duplicates Z: 11 9.354 1.531 0.441 0.843 1.000 0.700 CB 0.998 11 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 7 E: 8 F: 9 G: 8 H: 12 I: 7 J: 6 K: 19 L: 9 M: 20 N: 7 O: 10 P: 34 Q: 23 R: 11 S: 21 T: 22 U: 8 V: 12 W: 22 X: 9 Y: 65 Z: 10 Z: 13 Z: 15 Z: 12 CC for partial structure against native data = 20.87 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.570, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.653, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.716, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.710, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3322 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: 10 8.669 1.845 0.386 0.517 1.000 0.667 CB 1.112 B: 13 20.420 2.043 0.620 0.847 0.917 0.500 CB 1.443 C: 7 8.274 1.662 0.904 0.609 0.833 0.667 N 1.155 D: 21 28.598 1.952 0.791 0.884 0.950 0.550 CA 1.391 13 residues pruned to eliminate duplicates E: 6 6.627 2.154 0.243 0.820 0.800 0.600 CB 1.049 F: 8 7.973 2.012 0.383 0.747 1.000 0.714 CB 0.869 G: 6 9.000 1.925 0.345 0.850 1.000 1.000 CB 1.152 6 residues pruned to eliminate duplicates H: 27 15.720 1.937 0.614 0.486 0.808 0.423 CB 1.239 I: 12 11.462 1.915 0.339 0.817 0.909 0.818 CB 1.126 8 residues pruned to eliminate duplicates J: 13 16.398 1.989 0.556 0.791 0.917 0.500 N 1.293 13 residues pruned to eliminate duplicates K: 8 8.429 1.792 0.429 0.550 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates L: 10 7.337 2.158 0.347 0.477 0.667 0.444 CB 1.292 M: 8 10.207 1.916 0.318 0.808 1.000 0.857 CB 1.168 N: 7 11.961 2.005 0.490 0.710 1.000 0.833 CB 1.351 O: 20 14.736 2.086 0.395 0.578 0.789 0.474 CB 1.366 20 residues pruned to eliminate duplicates P: 19 30.654 1.981 0.970 0.864 0.944 0.667 CB 1.437 Q: 8 4.684 1.686 0.113 0.456 0.857 0.429 N 1.150 R: 15 25.843 1.840 0.974 0.850 1.000 0.643 N 1.409 S: 17 24.011 2.116 0.694 0.844 0.875 0.562 CB 1.424 17 residues pruned to eliminate duplicates T: 7 10.479 1.830 0.305 0.879 1.000 0.833 CB 1.299 7 residues pruned to eliminate duplicates U: 12 5.336 1.815 0.255 0.415 0.727 0.364 CB 1.062 12 residues pruned to eliminate duplicates V: 22 25.648 2.005 0.424 0.829 0.952 0.762 CB 1.549 22 residues pruned to eliminate duplicates W: 6 3.551 1.536 0.747 0.303 0.600 0.400 CB 1.228 X: 8 15.265 2.114 0.627 0.803 1.000 0.857 CB 1.287 9 residues pruned to eliminate duplicates Y: 9 13.990 2.041 0.141 0.865 1.000 0.750 CB 1.556 Z: 7 9.886 2.074 0.064 0.827 1.000 0.833 CB 1.377 7 residues pruned to eliminate duplicates Z: 8 7.543 1.956 0.089 0.647 1.000 0.571 CB 1.166 8 residues pruned to eliminate duplicates Z: 20 5.489 1.799 0.209 0.259 0.842 0.316 CB 0.906 Z: 11 7.825 2.043 0.493 0.306 1.000 0.400 CB 1.006 Z: 11 4.806 1.626 0.618 0.436 0.800 0.400 CB 0.771 11 residues pruned to eliminate duplicates Z: 13 15.375 2.027 0.911 0.424 0.833 0.583 CB 1.489 Z: 10 11.135 1.934 0.211 0.877 0.889 0.889 CB 1.294 Z: 24 30.028 1.931 0.935 0.843 0.957 0.696 CB 1.304 24 residues pruned to eliminate duplicates Z: 6 3.218 1.340 0.648 0.693 1.000 0.600 CB 0.546 Z: 20 25.835 2.053 0.416 0.831 0.895 0.789 CB 1.711 20 residues pruned to eliminate duplicates Z: 18 10.703 1.847 0.249 0.584 0.882 0.588 CB 1.177 Z: 17 23.228 1.963 0.564 0.884 1.000 0.875 CA 1.366 17 residues pruned to eliminate duplicates Z: 29 15.057 1.805 0.458 0.454 0.893 0.429 CB 1.269 28 residues pruned to eliminate duplicates Z: 10 9.536 1.621 0.374 0.732 0.889 0.778 N 1.303 10 residues pruned to eliminate duplicates Z: 18 12.451 1.885 0.236 0.570 1.000 0.765 CB 1.212 18 residues pruned to eliminate duplicates Z: 10 16.684 1.853 0.673 0.850 0.889 0.778 CB 1.495 9 residues pruned to eliminate duplicates Z: 21 25.201 1.936 0.506 0.892 0.950 0.650 CA 1.462 21 residues pruned to eliminate duplicates Z: 11 8.448 1.935 0.204 0.823 0.800 0.800 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 9.880 1.787 0.192 0.825 0.909 0.818 CB 1.161 12 residues pruned to eliminate duplicates Z: 14 14.458 1.808 0.295 0.818 0.923 0.538 CB 1.407 14 residues pruned to eliminate duplicates Z: 22 28.742 1.936 0.684 0.886 1.000 0.619 CA 1.388 21 residues pruned to eliminate duplicates Z: 13 22.642 1.947 0.639 0.912 1.000 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 8 8.700 1.853 0.383 0.798 0.857 0.857 CB 1.154 8 residues pruned to eliminate duplicates Z: 11 8.675 1.808 0.679 0.830 0.900 0.700 CB 0.755 Z: 6 6.290 1.824 0.135 0.761 1.000 0.800 CB 1.077 Z: 6 4.373 1.731 -0.012 0.697 1.000 0.600 CB 0.956 Z: 9 9.182 1.924 0.674 0.629 0.875 0.625 CB 1.020 8 residues pruned to eliminate duplicates Z: 8 6.960 1.830 0.526 0.841 0.714 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 8.384 1.886 0.200 0.836 1.000 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 10 7.272 2.009 0.794 0.608 0.444 0.444 N 1.365 10 residues pruned to eliminate duplicates Z: 8 12.239 2.080 0.061 0.828 1.000 0.571 N 1.577 Z: 19 29.798 2.103 0.622 0.886 1.000 0.722 CB 1.485 20 residues pruned to eliminate duplicates Z: 11 11.903 1.861 0.208 0.907 1.000 0.900 CB 1.190 10 residues pruned to eliminate duplicates Z: 19 31.141 2.082 0.523 0.890 0.944 0.944 CB 1.763 19 residues pruned to eliminate duplicates Z: 20 19.135 1.977 0.228 0.833 0.895 0.842 CB 1.516 20 residues pruned to eliminate duplicates Z: 9 6.626 1.806 0.223 0.746 1.000 0.750 CB 0.852 9 residues pruned to eliminate duplicates Z: 13 7.361 1.950 0.617 0.397 0.833 0.417 CB 0.902 20 residues pruned to eliminate duplicates Z: 17 25.473 1.948 0.955 0.870 0.938 0.688 CA 1.302 17 residues pruned to eliminate duplicates Z: 9 9.443 1.688 0.158 0.846 1.000 0.750 O 1.269 Z: 8 6.074 1.921 -0.026 0.796 1.000 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 9 5.558 1.615 0.175 0.579 0.875 0.500 CB 1.097 Z: 6 4.862 1.593 0.435 0.568 0.800 0.600 CB 1.114 Z: 8 13.957 1.870 0.582 0.860 1.000 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 11 11.558 1.866 0.618 0.858 0.900 0.800 CB 0.991 11 residues pruned to eliminate duplicates Z: 9 7.445 1.590 0.372 0.753 1.000 0.875 CB 0.964 Z: 22 31.687 2.098 0.516 0.876 1.000 0.762 CB 1.580 22 residues pruned to eliminate duplicates Z: 8 6.181 1.769 0.703 0.568 0.714 0.571 CB 1.017 Z: 6 5.896 1.504 0.460 0.810 1.000 0.600 CB 0.916 6 1.283 1.431 0.361 0.297 0.600 0.400 CB 0.616 ? Z: 6 7.155 1.856 0.127 0.582 1.000 0.600 CB 1.414 12 residues pruned to eliminate duplicates Z: 6 2.206 1.733 0.330 0.477 0.800 0.600 CB 0.547 Z: 7 10.737 2.067 0.686 0.858 1.000 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 13 12.552 1.614 0.781 0.746 1.000 0.667 CB 1.011 Z: 8 10.384 1.918 0.343 0.721 0.857 0.857 CB 1.457 8 residues pruned to eliminate duplicates Z: 9 8.598 1.943 0.695 0.431 0.875 0.375 CB 1.132 9 residues pruned to eliminate duplicates Z: 8 7.998 1.827 0.470 0.470 1.000 0.571 CB 1.160 Z: 6 7.429 1.522 0.642 0.731 1.000 0.400 CB 1.080 Z: 13 27.677 2.153 0.438 0.901 1.000 1.000 CB 1.842 13 residues pruned to eliminate duplicates Z: 20 37.825 2.039 0.980 0.884 1.000 0.684 CA 1.554 21 residues pruned to eliminate duplicates Z: 13 6.500 1.924 0.840 0.294 0.667 0.417 CB 1.001 11 residues pruned to eliminate duplicates Z: 15 22.113 2.054 0.457 0.853 0.929 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 7 6.653 1.755 0.223 0.625 0.833 0.500 CB 1.350 6 1.455 1.636 -0.390 0.798 1.000 0.800 CB 0.503 ? Z: 7 4.447 1.500 -0.101 0.687 1.000 0.833 CB 1.134 Z: 7 4.826 1.619 0.380 0.446 0.667 0.333 C 1.398 Z: 9 2.232 1.679 0.309 0.078 0.625 0.375 CB 0.993 Z: 14 6.928 1.425 0.444 0.696 0.846 0.462 N 0.923 8 residues pruned to eliminate duplicates Z: 19 8.242 1.786 0.235 0.535 0.833 0.667 CB 1.022 11 residues pruned to eliminate duplicates Z: 15 27.777 2.123 0.441 0.894 1.000 0.929 CB 1.741 15 residues pruned to eliminate duplicates Z: 8 11.579 1.859 0.698 0.857 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 18 10.212 1.927 0.411 0.276 0.765 0.294 CB 1.534 18 residues pruned to eliminate duplicates 6 0.110 1.309 0.445 0.332 0.600 0.400 CB 0.052 ? Z: 6 2.851 1.602 0.052 0.450 0.600 0.600 O 1.328 Z: 6 2.037 1.595 0.244 0.210 0.600 0.200 CB 1.078 Z: 6 4.507 1.638 0.847 0.835 1.000 0.800 CB 0.499 Z: 23 28.513 1.833 0.930 0.870 0.909 0.591 CA 1.380 22 residues pruned to eliminate duplicates Z: 6 3.504 1.714 0.304 0.515 0.800 0.400 CB 0.864 Z: 8 6.011 1.849 0.550 0.404 0.714 0.571 CB 1.227 Z: 9 9.358 1.564 0.681 0.781 0.875 0.750 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 7.081 2.013 0.447 0.544 0.833 0.667 CB 1.141 7 residues pruned to eliminate duplicates Z: 13 6.155 1.912 0.332 0.168 0.750 0.333 CB 1.393 13 residues pruned to eliminate duplicates Z: 7 7.555 1.622 0.465 0.731 0.833 0.500 CB 1.265 9 residues pruned to eliminate duplicates 6 1.317 1.414 0.354 0.313 0.600 0.400 CB 0.631 ? Z: 12 8.569 1.759 0.657 0.767 0.818 0.636 CB 0.855 Z: 10 5.185 1.699 0.330 0.763 0.778 0.667 CB 0.779 Z: 15 19.075 1.800 0.630 0.830 0.929 0.714 CB 1.406 15 residues pruned to eliminate duplicates Z: 6 5.450 1.771 0.583 0.854 1.000 1.000 CB 0.642 Z: 18 10.251 1.652 0.272 0.681 0.941 0.765 CB 1.064 14 residues pruned to eliminate duplicates Z: 6 6.193 1.645 0.819 0.628 0.800 0.400 CB 1.026 Z: 11 16.215 1.790 0.905 0.707 0.900 0.700 N 1.385 8 residues pruned to eliminate duplicates Z: 8 4.797 1.358 0.633 0.726 0.714 0.571 CB 0.934 Z: 6 5.088 1.915 0.263 0.532 0.800 0.400 CB 1.140 6 residues pruned to eliminate duplicates Z: 30 12.002 1.751 0.450 0.433 0.828 0.586 CB 1.136 22 residues pruned to eliminate duplicates Z: 9 8.943 1.657 0.409 0.890 1.000 0.625 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 9.952 1.876 0.410 0.839 0.857 0.857 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 3.238 1.481 0.773 0.100 0.800 0.200 N 1.149 Z: 13 8.635 1.728 0.737 0.470 0.833 0.583 CB 1.027 14 residues pruned to eliminate duplicates Z: 17 10.690 1.864 0.179 0.567 0.938 0.625 CB 1.215 17 residues pruned to eliminate duplicates Z: 10 20.352 2.021 0.723 0.880 1.000 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 9 4.240 1.297 0.451 0.496 0.750 0.375 O 1.067 Z: 16 10.531 1.709 0.379 0.593 1.000 0.467 CB 1.055 16 residues pruned to eliminate duplicates Z: 6 3.209 1.595 0.655 0.292 0.600 0.600 O 1.145 Z: 9 4.854 1.601 0.508 0.575 0.625 0.375 CB 1.058 Z: 7 2.971 1.304 0.563 0.392 0.833 0.500 CB 0.800 Z: 8 5.392 1.736 0.553 0.466 0.857 0.857 CB 0.913 7 residues pruned to eliminate duplicates Z: 13 6.348 1.814 0.591 0.328 0.750 0.667 CB 1.022 Z: 21 13.342 1.983 0.642 0.477 0.950 0.650 CB 0.987 19 residues pruned to eliminate duplicates 6 1.489 1.576 0.339 0.378 0.600 0.600 CB 0.599 ? 8 1.850 1.845 0.269 0.378 0.714 0.286 CB 0.476 ? Z: 12 8.223 1.822 0.146 0.760 0.909 0.727 CB 1.037 12 residues pruned to eliminate duplicates Z: 9 6.530 1.736 0.060 0.671 1.000 0.750 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 9.060 1.827 0.427 0.769 1.000 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 3.724 1.497 0.347 0.328 0.833 0.333 N 1.093 Z: 7 7.077 1.599 0.464 0.680 0.833 0.500 CB 1.255 7 residues pruned to eliminate duplicates 9 1.832 1.363 0.293 0.146 0.625 0.250 CB 0.910 ? Z: 7 6.315 1.580 0.514 0.715 1.000 0.833 CB 0.887 Z: 10 8.813 1.831 0.636 0.567 0.778 0.444 N 1.181 10 residues pruned to eliminate duplicates Z: 6 3.432 1.522 0.449 0.300 0.800 0.600 C 1.087 Z: 7 4.226 1.718 0.391 0.487 0.667 0.333 N 1.096 Z: 10 8.106 1.613 0.823 0.451 0.778 0.556 N 1.243 Z: 7 6.609 1.614 0.619 0.592 0.833 0.500 CB 1.134 Z: 8 4.863 1.583 0.676 0.618 0.571 0.286 CB 1.084 Z: 6 3.296 1.611 0.230 0.458 0.600 0.400 CB 1.294 6 residues pruned to eliminate duplicates Z: 14 18.486 1.923 0.538 0.777 0.923 0.692 CB 1.471 14 residues pruned to eliminate duplicates Z: 26 9.068 1.909 0.222 0.398 0.800 0.560 CB 1.082 26 residues pruned to eliminate duplicates Z: 27 16.702 1.901 0.495 0.575 0.885 0.615 CB 1.213 27 residues pruned to eliminate duplicates Z: 11 9.096 1.692 0.424 0.723 0.900 0.700 CB 1.085 11 residues pruned to eliminate duplicates Z: 22 22.432 1.824 0.787 0.872 0.810 0.429 N 1.352 22 residues pruned to eliminate duplicates Z: 8 7.654 1.905 0.059 0.803 1.000 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 8 6.737 1.631 0.960 0.566 0.857 0.571 CB 0.871 Z: 6 4.586 1.472 0.336 0.732 0.800 0.800 O 1.059 Z: 13 17.648 1.886 0.817 0.832 0.917 0.750 CB 1.218 14 residues pruned to eliminate duplicates Z: 9 7.192 1.780 0.347 0.881 0.875 0.875 CB 0.878 Z: 10 13.261 1.799 0.538 0.883 0.889 0.667 CB 1.299 19 residues pruned to eliminate duplicates Z: 9 7.701 1.699 0.245 0.847 1.000 1.000 CB 0.956 10 residues pruned to eliminate duplicates Z: 8 4.185 1.428 0.399 0.541 0.857 0.571 CB 0.888 Z: 11 9.384 1.521 0.521 0.620 1.000 0.700 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 2.606 1.288 0.108 0.277 1.000 0.333 N 0.960 Z: 14 21.801 1.993 0.628 0.830 0.923 0.692 CA 1.518 14 residues pruned to eliminate duplicates Z: 8 4.102 1.416 0.117 0.339 1.000 0.714 N 1.169 Z: 6 6.183 1.584 0.169 0.735 1.000 0.600 N 1.209 Z: 7 3.265 1.545 0.181 0.334 0.833 0.500 N 1.051 Z: 26 14.411 1.993 0.575 0.419 0.840 0.600 CB 1.189 26 residues pruned to eliminate duplicates Z: 6 2.315 1.340 0.434 0.496 0.800 0.600 CB 0.676 Z: 14 8.005 1.537 0.243 0.555 1.000 0.692 N 1.101 9 residues pruned to eliminate duplicates Z: 6 2.714 1.804 -0.176 0.575 0.800 0.400 CB 0.949 Z: 11 8.448 1.718 0.884 0.825 1.000 0.400 CB 0.623 10 residues pruned to eliminate duplicates Z: 15 6.614 1.889 0.257 0.408 0.643 0.571 CB 1.275 15 residues pruned to eliminate duplicates Z: 12 4.868 1.767 0.353 0.239 0.636 0.364 CB 1.305 Z: 6 4.329 1.598 0.406 0.298 0.800 0.200 N 1.349 Z: 6 3.620 1.715 -0.079 0.464 0.800 0.400 CB 1.329 Z: 15 14.261 1.681 0.543 0.729 0.857 0.786 N 1.395 15 residues pruned to eliminate duplicates Z: 23 30.495 1.882 0.758 0.901 1.000 0.682 CA 1.404 23 residues pruned to eliminate duplicates Z: 7 4.620 1.400 0.209 0.597 1.000 0.833 CB 1.016 Z: 8 3.396 1.520 0.333 0.347 0.571 0.429 O 1.310 Z: 8 5.250 1.993 -0.134 0.561 1.000 0.714 CB 1.085 Z: 6 2.788 1.154 0.311 0.727 1.000 0.600 CB 0.671 Z: 12 7.446 1.623 0.363 0.440 0.909 0.364 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 9.708 1.696 0.332 0.713 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 8 4.317 1.780 0.213 0.837 1.000 0.857 CB 0.565 8 residues pruned to eliminate duplicates Z: 9 3.844 1.401 0.495 0.484 0.750 0.500 CB 0.880 Z: 7 3.622 1.482 0.586 0.344 0.667 0.500 CB 1.118 Z: 6 2.912 1.310 0.425 0.557 1.000 0.400 CB 0.660 Z: 6 4.618 1.413 0.376 0.745 1.000 0.800 N 0.853 6 residues pruned to eliminate duplicates Z: 7 2.880 1.678 0.533 0.387 0.500 0.500 N 1.030 Z: 10 7.321 1.452 0.508 0.783 0.889 0.444 N 0.977 Z: 16 10.919 1.710 0.295 0.846 1.000 0.733 CB 0.945 16 residues pruned to eliminate duplicates Z: 11 7.538 1.808 0.476 0.547 0.700 0.500 N 1.219 Z: 13 13.569 1.802 0.513 0.772 0.917 0.583 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 4.359 1.386 0.224 0.620 1.000 0.800 CB 1.026 Z: 8 5.980 1.891 0.161 0.575 0.857 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 10 5.782 1.504 0.082 0.841 1.000 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 7 2.700 1.347 0.586 0.542 0.833 0.500 CB 0.594 7 residues pruned to eliminate duplicates Z: 9 8.227 1.515 0.424 0.828 0.875 0.875 CB 1.160 9 residues pruned to eliminate duplicates Z: 18 4.063 1.619 0.150 0.180 0.765 0.353 CB 1.019 18 residues pruned to eliminate duplicates Z: 6 3.011 1.642 0.295 0.481 0.800 0.600 CB 0.807 Z: 7 2.892 1.548 -0.173 0.517 1.000 0.500 CB 0.906 Z: 8 3.825 1.506 0.311 0.667 0.857 0.571 CB 0.732 Z: 7 7.119 1.400 0.575 0.650 1.000 0.667 N 1.147 Z: 9 3.887 1.542 0.481 0.657 0.750 0.625 O 0.693 9 residues pruned to eliminate duplicates Z: 6 8.907 1.587 0.762 0.816 1.000 0.600 N 1.082 5 residues pruned to eliminate duplicates Z: 7 7.660 1.738 0.251 0.712 0.833 0.667 N 1.424 6 residues pruned to eliminate duplicates Z: 8 3.872 1.436 0.221 0.586 0.857 0.571 CB 0.897 Z: 7 3.049 1.369 0.489 0.378 0.833 0.500 CB 0.834 8 1.822 1.176 0.531 0.197 0.857 0.571 CB 0.640 ? Z: 9 4.239 1.544 0.430 0.404 0.875 0.625 CB 0.858 Z: 8 2.240 1.402 0.356 0.238 0.714 0.429 CB 0.846 6 1.806 1.662 0.113 0.365 0.800 0.200 CB 0.631 ? Z: 7 4.705 1.739 0.243 0.506 0.833 0.333 CB 1.060 Z: 17 9.662 1.860 0.093 0.574 0.875 0.562 CB 1.265 17 residues pruned to eliminate duplicates Z: 7 5.045 1.463 0.360 0.480 1.000 0.333 O 1.057 Z: 7 3.782 1.621 0.275 0.754 0.833 0.500 CB 0.715 7 residues pruned to eliminate duplicates Z: 6 4.651 1.517 0.985 0.247 0.800 0.400 CB 1.155 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.928 1.659 0.012 0.658 0.875 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 4.990 1.695 0.082 0.609 0.833 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 10 5.345 1.549 -0.021 0.515 1.000 0.222 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 6.079 1.805 0.034 0.613 0.857 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 16 5.567 1.650 0.047 0.523 0.867 0.533 CB 0.939 14 residues pruned to eliminate duplicates Z: 6 2.838 1.568 0.217 0.291 0.800 0.600 CA 1.051 4 residues pruned to eliminate duplicates Z: 6 3.132 1.410 0.410 0.316 0.800 0.200 N 1.079 Z: 6 4.976 1.477 0.662 0.461 1.000 0.600 N 0.943 6 residues pruned to eliminate duplicates Z: 9 10.853 1.871 0.858 0.533 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 14.767 1.982 0.765 0.756 1.000 0.857 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 2.692 1.452 0.361 0.545 0.800 0.800 CB 0.729 Z: 7 4.027 1.397 0.530 0.592 0.833 0.333 CB 0.845 6 residues pruned to eliminate duplicates Z: 7 2.420 1.180 0.278 0.608 1.000 0.333 CB 0.592 5 residues pruned to eliminate duplicates Z: 6 3.369 1.180 0.899 0.697 0.800 0.600 CB 0.702 Z: 7 6.068 1.324 0.642 0.723 1.000 0.667 N 0.932 8 residues pruned to eliminate duplicates Z: 7 5.307 1.335 0.379 0.753 1.000 0.833 N 0.939 7 residues pruned to eliminate duplicates Z: 7 3.211 1.323 0.232 0.521 1.000 0.333 N 0.788 7 residues pruned to eliminate duplicates Z: 9 5.199 1.334 0.764 0.504 0.750 0.375 N 1.037 8 residues pruned to eliminate duplicates Z: 9 7.240 1.241 0.804 0.773 1.000 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 9 4.683 1.166 0.765 0.707 0.750 0.250 O 0.889 9 residues pruned to eliminate duplicates Z: 9 7.579 1.462 0.430 0.755 0.875 0.500 N 1.167 9 residues pruned to eliminate duplicates Z: 8 2.622 1.441 0.763 0.362 0.571 0.143 CB 0.792 Z: 10 9.617 1.791 0.671 0.872 0.889 0.778 CB 0.878 21 residues pruned to eliminate duplicates Z: 15 6.001 1.523 0.428 0.461 0.786 0.357 CB 0.977 14 residues pruned to eliminate duplicates Z: 13 14.293 1.762 0.697 0.768 1.000 0.667 CB 1.088 17 residues pruned to eliminate duplicates Z: 13 13.563 1.709 0.540 0.823 1.000 0.917 CB 1.125 13 residues pruned to eliminate duplicates Z: 11 10.775 1.898 0.622 0.603 0.800 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 7 4.203 1.956 0.455 0.390 0.667 0.333 CB 1.017 7 residues pruned to eliminate duplicates Z: 10 6.555 1.930 0.802 0.498 0.778 0.556 CB 0.809 10 residues pruned to eliminate duplicates Z: 10 10.604 1.937 0.749 0.550 0.889 0.333 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 12.478 1.939 0.899 0.536 0.889 0.333 CB 1.227 10 residues pruned to eliminate duplicates Z: 11 18.455 1.884 0.891 0.842 1.000 0.500 CB 1.220 12 residues pruned to eliminate duplicates Z: 10 12.024 1.903 0.797 0.780 1.000 0.778 CB 0.916 10 residues pruned to eliminate duplicates Z: 10 6.506 1.762 0.321 0.318 0.889 0.556 N 1.282 10 residues pruned to eliminate duplicates Z: 7 6.342 1.653 0.722 0.506 0.833 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 5.231 1.726 0.687 0.351 0.700 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 7 4.632 1.464 0.478 0.564 0.667 0.333 CB 1.232 Z: 7 10.270 1.669 0.555 0.641 1.000 0.500 CB 1.416 7 residues pruned to eliminate duplicates Z: 12 7.887 1.507 0.347 0.513 1.000 0.455 CB 1.156 12 residues pruned to eliminate duplicates Z: 11 6.558 1.635 0.425 0.434 0.900 0.400 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 8.327 1.666 0.528 0.479 0.875 0.375 CB 1.351 9 residues pruned to eliminate duplicates Z: 7 6.988 1.722 0.471 0.494 0.833 0.167 CB 1.359 7 residues pruned to eliminate duplicates Z: 14 9.212 1.531 0.323 0.545 1.000 0.308 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 7.257 1.529 0.832 0.602 0.800 0.600 CA 1.315 7 residues pruned to eliminate duplicates Z: 7 5.330 1.899 0.318 0.505 1.000 0.333 CB 0.865 6 residues pruned to eliminate duplicates Z: 6 6.073 1.911 0.215 0.737 1.000 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 8 3.564 1.613 0.066 0.358 0.857 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 5.058 1.868 0.105 0.449 1.000 0.600 CB 1.155 5 residues pruned to eliminate duplicates Z: 14 18.020 1.859 0.610 0.797 0.846 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 14 13.950 1.834 0.586 0.654 0.846 0.538 N 1.363 14 residues pruned to eliminate duplicates Z: 13 16.313 1.893 0.619 0.701 0.917 0.500 CB 1.396 13 residues pruned to eliminate duplicates Z: 14 16.413 1.873 0.679 0.718 0.769 0.538 CB 1.545 14 residues pruned to eliminate duplicates Z: 7 9.190 2.018 0.741 0.659 0.667 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 12 11.403 2.026 0.627 0.502 0.727 0.455 N 1.432 12 residues pruned to eliminate duplicates Z: 12 10.472 1.885 0.621 0.505 0.727 0.364 N 1.414 12 residues pruned to eliminate duplicates Z: 21 12.695 1.887 0.579 0.380 0.800 0.500 N 1.354 21 residues pruned to eliminate duplicates Z: 12 9.456 1.845 0.732 0.492 0.636 0.364 CB 1.413 12 residues pruned to eliminate duplicates Z: 9 7.997 1.959 0.802 0.629 0.625 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 27 9.176 1.800 0.439 0.469 0.615 0.500 CB 1.166 27 residues pruned to eliminate duplicates Z: 12 3.624 1.673 0.436 0.228 0.727 0.455 N 0.860 12 residues pruned to eliminate duplicates Z: 26 15.195 1.914 0.454 0.524 0.800 0.520 CB 1.333 26 residues pruned to eliminate duplicates Z: 18 12.144 1.885 0.293 0.507 0.824 0.647 CB 1.457 18 residues pruned to eliminate duplicates Z: 20 12.015 1.791 0.438 0.518 0.895 0.632 CB 1.175 20 residues pruned to eliminate duplicates Z: 10 6.876 1.845 0.501 0.327 0.778 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 19 13.204 1.818 0.500 0.543 0.833 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 21 16.650 1.840 0.488 0.579 0.950 0.600 CB 1.325 21 residues pruned to eliminate duplicates Z: 18 13.996 1.889 0.355 0.635 1.000 0.824 CB 1.168 18 residues pruned to eliminate duplicates Z: 18 14.150 1.918 0.428 0.612 0.941 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 28 15.319 1.840 0.527 0.512 0.852 0.593 CB 1.218 28 residues pruned to eliminate duplicates Z: 20 18.099 1.900 0.437 0.619 1.000 0.579 CB 1.360 20 residues pruned to eliminate duplicates Z: 23 14.533 1.890 0.380 0.472 0.864 0.455 CB 1.414 23 residues pruned to eliminate duplicates Z: 19 10.884 1.841 0.295 0.401 0.778 0.500 CB 1.535 19 residues pruned to eliminate duplicates Z: 20 13.431 1.862 0.424 0.524 0.947 0.737 CB 1.198 20 residues pruned to eliminate duplicates Z: 19 13.991 1.921 0.268 0.572 1.000 0.611 CB 1.263 19 residues pruned to eliminate duplicates Z: 25 11.104 1.737 0.208 0.454 0.833 0.583 CB 1.360 25 residues pruned to eliminate duplicates Z: 21 11.879 1.822 0.379 0.421 0.900 0.600 N 1.275 21 residues pruned to eliminate duplicates Z: 17 13.000 1.708 0.496 0.618 0.938 0.688 CB 1.213 17 residues pruned to eliminate duplicates Z: 21 12.274 1.773 0.315 0.451 1.000 0.600 CB 1.238 21 residues pruned to eliminate duplicates Z: 9 7.325 1.777 0.263 0.762 0.750 0.375 N 1.219 9 residues pruned to eliminate duplicates Z: 6 4.437 1.592 0.048 0.432 1.000 0.400 CB 1.277 4 residues pruned to eliminate duplicates Z: 8 7.409 1.747 0.261 0.806 0.714 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 6.096 1.797 0.203 0.653 0.833 0.333 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 4.451 1.613 0.426 0.774 1.000 0.400 CB 0.679 6 residues pruned to eliminate duplicates Z: 6 4.117 1.562 0.446 0.753 1.000 0.400 CB 0.651 6 residues pruned to eliminate duplicates Z: 9 5.549 1.497 0.421 0.483 0.875 0.625 CA 1.072 8 residues pruned to eliminate duplicates Z: 12 6.432 1.502 0.298 0.851 1.000 0.636 N 0.737 12 residues pruned to eliminate duplicates Z: 14 6.103 1.521 0.574 0.512 0.769 0.462 N 0.908 14 residues pruned to eliminate duplicates Z: 11 4.478 1.534 0.645 0.458 0.700 0.500 CB 0.837 11 residues pruned to eliminate duplicates Z: 11 2.947 1.495 0.497 0.426 0.600 0.200 N 0.749 11 residues pruned to eliminate duplicates Z: 10 6.658 1.601 0.535 0.605 0.889 0.333 N 0.920 10 residues pruned to eliminate duplicates Z: 10 5.477 1.542 0.334 0.634 0.778 0.222 CB 1.006 11 residues pruned to eliminate duplicates Z: 17 8.583 1.518 0.444 0.778 0.812 0.375 CB 0.943 17 residues pruned to eliminate duplicates Z: 10 3.205 1.435 0.368 0.366 0.667 0.222 N 0.943 10 residues pruned to eliminate duplicates Z: 7 6.545 1.658 0.215 0.710 1.000 0.167 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 10.827 1.690 0.751 0.788 1.000 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 10 8.524 1.522 0.701 0.664 1.000 0.556 N 0.943 10 residues pruned to eliminate duplicates Z: 11 7.593 1.516 0.510 0.748 0.800 0.500 N 1.050 11 residues pruned to eliminate duplicates Z: 7 7.933 1.591 0.419 0.874 1.000 1.000 N 1.044 7 residues pruned to eliminate duplicates Z: 7 2.970 1.354 0.197 0.539 0.833 0.833 CB 0.864 7 residues pruned to eliminate duplicates Z: 12 6.530 1.670 0.131 0.578 0.818 0.545 CB 1.181 5 residues pruned to eliminate duplicates Z: 10 11.318 1.754 0.716 0.804 0.889 0.778 CB 1.081 10 residues pruned to eliminate duplicates Z: 9 9.266 1.889 0.456 0.473 1.000 0.250 CB 1.224 9 residues pruned to eliminate duplicates Z: 16 11.155 1.722 0.575 0.558 0.800 0.333 CB 1.254 16 residues pruned to eliminate duplicates Z: 12 10.814 1.821 0.687 0.566 0.909 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 18 9.821 1.682 0.459 0.581 0.765 0.588 CB 1.175 11 residues pruned to eliminate duplicates Z: 9 10.043 1.836 0.303 0.741 1.000 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 6 10.477 1.941 0.891 0.725 0.800 0.200 N 1.303 Z: 11 10.696 1.894 -0.010 0.877 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 10.051 1.926 0.064 0.880 0.900 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 18 11.414 1.941 0.377 0.630 0.824 0.706 CB 1.113 16 residues pruned to eliminate duplicates Z: 11 12.068 1.922 0.257 0.853 0.900 0.800 CB 1.297 11 residues pruned to eliminate duplicates Z: 18 9.173 1.950 0.218 0.558 0.765 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 18 14.187 1.964 0.161 0.674 1.000 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 12 10.207 1.834 0.300 0.780 0.818 0.727 CB 1.232 12 residues pruned to eliminate duplicates Z: 19 13.371 1.899 0.288 0.666 0.889 0.667 CB 1.243 18 residues pruned to eliminate duplicates Z: 10 12.201 1.949 0.415 0.880 0.889 0.778 CB 1.203 10 residues pruned to eliminate duplicates Z: 18 11.241 1.893 0.470 0.653 0.824 0.588 CB 1.032 18 residues pruned to eliminate duplicates Z: 18 8.498 1.892 0.240 0.612 0.765 0.529 CB 1.033 18 residues pruned to eliminate duplicates Z: 21 14.330 1.925 0.334 0.625 0.900 0.700 CB 1.232 26 residues pruned to eliminate duplicates Z: 9 6.187 1.766 0.332 0.585 0.625 0.250 CB 1.371 9 residues pruned to eliminate duplicates Z: 21 15.711 1.936 0.379 0.638 0.900 0.450 CB 1.284 21 residues pruned to eliminate duplicates Z: 10 6.080 1.734 0.198 0.662 0.667 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 21 12.991 1.917 0.383 0.580 0.850 0.400 CB 1.194 21 residues pruned to eliminate duplicates Z: 21 13.096 1.918 0.367 0.656 0.900 0.600 CB 1.074 21 residues pruned to eliminate duplicates Z: 21 14.212 1.911 0.346 0.664 0.900 0.550 CB 1.180 21 residues pruned to eliminate duplicates Z: 22 12.113 1.875 0.274 0.623 0.857 0.476 CB 1.150 22 residues pruned to eliminate duplicates Z: 12 11.788 1.841 0.567 0.454 1.000 0.364 N 1.292 12 residues pruned to eliminate duplicates Z: 13 13.944 1.804 0.577 0.507 0.917 0.500 N 1.532 13 residues pruned to eliminate duplicates Z: 20 24.075 1.949 0.606 0.852 0.895 0.737 CA 1.459 20 residues pruned to eliminate duplicates Z: 9 12.911 1.968 0.429 0.718 1.000 0.750 N 1.333 9 residues pruned to eliminate duplicates Z: 14 17.876 2.034 0.579 0.662 0.846 0.538 CB 1.571 14 residues pruned to eliminate duplicates Z: 15 16.129 2.020 0.629 0.657 0.786 0.571 CB 1.441 15 residues pruned to eliminate duplicates Z: 13 17.512 2.009 0.628 0.771 0.833 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 12 10.215 1.870 0.768 0.638 0.818 0.636 N 1.000 12 residues pruned to eliminate duplicates Z: 14 16.808 1.903 0.760 0.750 0.846 0.538 N 1.316 14 residues pruned to eliminate duplicates Z: 15 18.757 2.033 0.829 0.709 0.857 0.357 CB 1.300 15 residues pruned to eliminate duplicates Z: 21 25.489 1.952 0.734 0.784 0.850 0.550 CA 1.542 21 residues pruned to eliminate duplicates Z: 21 34.405 2.056 0.765 0.839 1.000 0.600 CA 1.585 21 residues pruned to eliminate duplicates Z: 20 36.443 2.008 0.980 0.879 1.000 0.632 CB 1.524 20 residues pruned to eliminate duplicates Z: 19 32.016 1.973 0.779 0.871 1.000 0.444 CB 1.568 19 residues pruned to eliminate duplicates Z: 21 30.179 1.969 1.038 0.820 0.850 0.650 N 1.498 21 residues pruned to eliminate duplicates Z: 20 28.601 1.927 1.014 0.811 0.895 0.474 CB 1.441 20 residues pruned to eliminate duplicates Z: 19 21.064 1.900 0.774 0.618 0.889 0.500 CB 1.482 19 residues pruned to eliminate duplicates Z: 7 16.498 1.960 1.113 0.800 1.000 0.333 CA 1.251 7 residues pruned to eliminate duplicates Z: 11 12.189 1.896 1.306 0.492 0.700 0.700 N 1.269 11 residues pruned to eliminate duplicates Z: 17 20.165 1.877 0.829 0.729 0.875 0.438 N 1.367 17 residues pruned to eliminate duplicates Z: 6 3.863 1.573 0.192 0.296 1.000 0.400 CB 1.159 Z: 9 11.173 1.697 0.658 0.841 1.000 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 7 9.859 1.745 0.287 0.749 1.000 0.500 CB 1.435 7 residues pruned to eliminate duplicates Z: 10 8.250 1.690 0.526 0.575 0.889 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 6.128 1.698 0.303 0.625 0.750 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 3.203 1.553 0.439 0.300 0.833 0.500 N 0.878 Z: 8 7.790 1.733 0.130 0.811 1.000 0.714 CB 1.147 15 residues pruned to eliminate duplicates Z: 6 8.464 1.872 0.383 0.746 0.800 0.400 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 6.639 1.708 0.557 0.851 0.833 0.500 CB 0.906 7 residues pruned to eliminate duplicates Z: 9 5.799 1.574 0.437 0.744 0.750 0.250 CB 0.971 9 residues pruned to eliminate duplicates Z: 9 6.961 1.740 0.511 0.492 0.875 0.250 N 1.078 9 residues pruned to eliminate duplicates Z: 6 6.564 1.702 0.320 0.647 1.000 0.800 N 1.139 6 residues pruned to eliminate duplicates Z: 11 14.017 2.098 0.555 0.600 0.800 0.500 CB 1.544 11 residues pruned to eliminate duplicates Z: 15 27.631 2.153 0.545 0.906 1.000 0.786 CB 1.579 15 residues pruned to eliminate duplicates Z: 16 19.444 2.007 0.713 0.559 0.933 0.400 CB 1.477 16 residues pruned to eliminate duplicates Z: 16 21.271 2.094 0.775 0.728 0.933 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 17 22.738 2.032 0.744 0.673 0.875 0.625 CB 1.563 17 residues pruned to eliminate duplicates Z: 12 14.095 2.103 0.641 0.461 0.727 0.455 O 1.762 12 residues pruned to eliminate duplicates Z: 17 31.918 2.132 0.592 0.892 0.938 0.875 N 1.801 17 residues pruned to eliminate duplicates Z: 14 20.663 2.146 0.637 0.733 0.846 0.462 CB 1.563 14 residues pruned to eliminate duplicates Z: 14 19.175 2.019 0.811 0.605 0.846 0.231 N 1.555 14 residues pruned to eliminate duplicates Z: 12 12.657 2.107 0.707 0.517 0.818 0.091 CB 1.275 Z: 19 21.562 1.850 1.248 0.870 0.778 0.556 CB 1.147 19 residues pruned to eliminate duplicates Z: 14 16.000 1.998 0.900 0.636 0.846 0.385 CB 1.217 26 residues pruned to eliminate duplicates Z: 10 17.621 2.097 0.932 0.563 0.889 0.222 CB 1.534 10 residues pruned to eliminate duplicates Z: 18 22.276 2.026 0.965 0.658 0.706 0.588 N 1.661 18 residues pruned to eliminate duplicates Z: 14 17.209 1.880 1.111 0.582 0.769 0.308 N 1.445 14 residues pruned to eliminate duplicates Z: 7 9.092 2.043 0.707 0.573 0.667 0.333 N 1.488 7 residues pruned to eliminate duplicates Z: 9 13.291 1.946 0.992 0.544 0.875 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 20 23.701 2.041 0.956 0.725 0.842 0.526 N 1.320 20 residues pruned to eliminate duplicates Z: 8 9.481 2.132 0.329 0.550 0.857 0.571 N 1.405 8 residues pruned to eliminate duplicates Z: 9 12.527 1.828 1.008 0.596 0.875 0.750 N 1.258 9 residues pruned to eliminate duplicates Z: 7 14.149 1.990 0.675 0.768 0.833 0.667 N 1.640 7 residues pruned to eliminate duplicates Z: 11 9.439 2.009 0.731 0.437 0.700 0.300 CB 1.309 11 residues pruned to eliminate duplicates Z: 21 17.960 2.056 0.497 0.510 0.850 0.500 N 1.520 21 residues pruned to eliminate duplicates Z: 11 9.712 1.971 0.640 0.443 0.800 0.300 N 1.259 11 residues pruned to eliminate duplicates Z: 14 9.508 1.821 0.501 0.406 0.846 0.308 N 1.259 13 residues pruned to eliminate duplicates Z: 9 6.812 1.683 0.368 0.786 0.875 0.625 CB 0.930 9 residues pruned to eliminate duplicates Z: 9 4.928 1.688 0.340 0.434 0.750 0.500 N 1.099 9 residues pruned to eliminate duplicates Z: 12 6.571 1.606 0.410 0.543 0.818 0.636 CB 1.025 12 residues pruned to eliminate duplicates Z: 11 15.338 2.052 0.601 0.538 0.900 0.600 CB 1.581 11 residues pruned to eliminate duplicates Z: 7 8.967 1.970 0.383 0.861 0.833 0.833 CB 1.185 7 residues pruned to eliminate duplicates Z: 9 7.626 2.180 0.529 0.428 0.750 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 25 13.246 2.006 0.502 0.430 0.708 0.458 CB 1.362 25 residues pruned to eliminate duplicates Z: 19 12.796 2.117 0.303 0.556 0.889 0.444 CB 1.164 19 residues pruned to eliminate duplicates Z: 21 10.171 2.053 0.323 0.556 0.800 0.450 CB 0.991 21 residues pruned to eliminate duplicates Z: 21 14.211 2.032 0.324 0.581 0.800 0.600 CB 1.365 21 residues pruned to eliminate duplicates Z: 14 9.719 2.096 0.373 0.556 0.769 0.462 CB 1.154 14 residues pruned to eliminate duplicates Z: 17 10.067 1.987 0.434 0.474 0.750 0.375 CB 1.209 17 residues pruned to eliminate duplicates Z: 16 11.408 2.105 0.272 0.503 0.800 0.533 CB 1.371 16 residues pruned to eliminate duplicates Z: 22 7.771 1.874 0.192 0.333 0.810 0.524 CB 1.126 22 residues pruned to eliminate duplicates Z: 21 14.322 2.095 0.428 0.507 0.800 0.650 CB 1.329 21 residues pruned to eliminate duplicates Z: 15 11.505 2.113 0.440 0.491 0.714 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 22 16.162 2.033 0.357 0.536 0.810 0.667 CB 1.525 22 residues pruned to eliminate duplicates Z: 24 12.227 2.107 0.203 0.443 0.913 0.391 CB 1.168 24 residues pruned to eliminate duplicates Z: 23 10.608 2.119 0.223 0.423 0.773 0.364 CB 1.223 23 residues pruned to eliminate duplicates Z: 14 7.917 2.117 0.371 0.459 0.769 0.231 CB 1.026 14 residues pruned to eliminate duplicates Z: 31 8.956 1.855 0.314 0.367 0.733 0.400 CB 1.055 31 residues pruned to eliminate duplicates Z: 11 4.679 1.998 0.110 0.218 0.800 0.300 CB 1.161 Z: 6 3.575 1.696 0.529 0.405 0.600 0.400 O 1.135 Z: 7 2.652 1.318 0.475 0.346 0.833 0.333 CB 0.790 Z: 10 12.112 2.029 0.353 0.756 1.000 0.556 CB 1.172 17 residues pruned to eliminate duplicates Z: 23 10.883 2.005 0.489 0.378 0.864 0.455 CB 1.025 29 residues pruned to eliminate duplicates Z: 16 7.344 2.012 0.463 0.415 0.600 0.400 CB 1.173 16 residues pruned to eliminate duplicates Z: 26 13.074 1.954 0.578 0.394 0.920 0.560 CB 1.031 26 residues pruned to eliminate duplicates Z: 22 13.793 2.018 0.651 0.499 0.952 0.714 CB 0.950 22 residues pruned to eliminate duplicates Z: 11 10.369 2.143 0.708 0.428 1.000 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 19 11.568 1.990 0.530 0.497 0.944 0.500 CB 0.950 19 residues pruned to eliminate duplicates Z: 21 17.233 2.000 0.633 0.504 1.000 0.700 CB 1.175 22 residues pruned to eliminate duplicates Z: 14 11.839 1.909 0.549 0.541 0.923 0.615 CB 1.156 14 residues pruned to eliminate duplicates Z: 27 11.706 1.913 0.509 0.393 0.962 0.500 CB 0.927 27 residues pruned to eliminate duplicates Z: 14 6.456 1.925 0.531 0.395 0.846 0.462 CB 0.802 14 residues pruned to eliminate duplicates Z: 15 5.772 1.897 0.335 0.398 1.000 0.429 CB 0.678 15 residues pruned to eliminate duplicates Z: 22 15.106 1.984 0.760 0.524 0.952 0.714 CB 0.968 22 residues pruned to eliminate duplicates Z: 16 11.293 2.046 0.985 0.398 0.800 0.600 CB 0.999 16 residues pruned to eliminate duplicates Z: 17 12.618 2.015 0.504 0.452 0.938 0.500 CB 1.166 17 residues pruned to eliminate duplicates Z: 16 10.985 2.036 0.856 0.417 0.867 0.533 CB 0.944 16 residues pruned to eliminate duplicates Z: 24 17.804 2.111 0.664 0.445 0.870 0.609 CB 1.286 30 residues pruned to eliminate duplicates Z: 14 21.473 2.018 0.567 0.609 1.000 0.538 N 1.698 39 residues pruned to eliminate duplicates Z: 17 20.966 1.786 0.727 0.742 1.000 0.562 CB 1.368 16 residues pruned to eliminate duplicates Z: 10 14.810 1.973 0.455 0.771 0.889 0.667 CA 1.521 10 residues pruned to eliminate duplicates Z: 14 24.095 2.200 0.717 0.602 0.923 0.692 CB 1.740 14 residues pruned to eliminate duplicates Z: 15 17.769 2.062 0.606 0.565 0.857 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 9 17.210 2.026 0.700 0.812 0.875 0.750 O 1.539 9 residues pruned to eliminate duplicates Z: 19 12.235 1.923 0.552 0.367 0.778 0.500 CB 1.433 30 residues pruned to eliminate duplicates Z: 8 16.180 2.011 0.309 0.874 1.000 0.857 O 1.691 8 residues pruned to eliminate duplicates Z: 17 18.486 2.113 0.383 0.695 0.875 0.750 CB 1.513 17 residues pruned to eliminate duplicates Z: 15 12.338 1.989 0.198 0.695 0.786 0.714 CB 1.474 15 residues pruned to eliminate duplicates Z: 17 11.081 1.845 0.715 0.383 0.812 0.438 N 1.220 17 residues pruned to eliminate duplicates Z: 7 4.318 1.704 0.340 0.309 0.667 0.167 N 1.431 Z: 6 5.891 1.673 0.122 0.690 1.000 0.800 N 1.180 7 residues pruned to eliminate duplicates Z: 10 7.725 1.684 0.091 0.814 1.000 0.667 N 1.066 6 residues pruned to eliminate duplicates Z: 9 6.340 1.656 0.044 0.817 1.000 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 12 7.903 1.525 0.386 0.638 0.909 0.636 N 1.090 10 residues pruned to eliminate duplicates Z: 6 3.264 1.376 0.322 0.700 0.800 0.400 N 0.836 7 residues pruned to eliminate duplicates Z: 12 12.796 1.812 0.277 0.881 1.000 0.909 CB 1.207 17 residues pruned to eliminate duplicates Z: 11 12.277 1.813 0.624 0.863 1.000 0.900 CB 0.967 17 residues pruned to eliminate duplicates Z: 11 13.808 1.883 0.527 0.879 1.000 0.900 CB 1.101 11 residues pruned to eliminate duplicates Z: 10 6.609 1.878 0.685 0.638 0.889 0.667 CB 0.688 10 residues pruned to eliminate duplicates Z: 9 6.092 1.870 0.808 0.688 0.750 0.750 CB 0.715 8 residues pruned to eliminate duplicates Z: 9 14.858 2.015 0.642 0.812 0.875 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 11 13.560 1.926 0.568 0.669 0.900 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 14 11.998 1.890 0.401 0.685 0.846 0.692 CB 1.253 13 residues pruned to eliminate duplicates Z: 11 16.855 1.830 0.473 0.869 1.000 0.600 CB 1.444 13 residues pruned to eliminate duplicates Z: 12 14.594 1.909 0.580 0.791 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 3.195 1.464 0.034 0.654 1.000 0.400 CB 0.818 Z: 10 4.834 1.246 0.579 0.733 1.000 0.444 CB 0.664 4 residues pruned to eliminate duplicates Z: 8 4.096 1.328 0.275 0.813 1.000 0.714 CB 0.696 8 residues pruned to eliminate duplicates Z: 8 4.236 1.411 0.104 0.780 1.000 0.714 CB 0.803 8 residues pruned to eliminate duplicates Z: 7 3.937 1.486 0.482 0.428 0.667 0.500 CB 1.180 7 residues pruned to eliminate duplicates 6 1.430 1.103 0.591 0.228 0.800 0.000 CB 0.626 ? Z: 6 3.768 1.641 0.142 0.635 0.800 0.800 N 0.990 6 residues pruned to eliminate duplicates Z: 11 6.231 1.451 0.377 0.494 0.900 0.600 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 8.178 1.802 0.304 0.783 1.000 0.600 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 6.321 1.776 0.240 0.782 0.800 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 4.109 1.752 0.202 0.649 0.800 0.800 CB 0.949 6 residues pruned to eliminate duplicates Z: 7 6.260 1.490 0.352 0.814 1.000 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 11 6.991 1.429 0.411 0.864 1.000 0.900 CB 0.804 11 residues pruned to eliminate duplicates Z: 6 2.750 1.105 0.805 0.370 0.800 0.400 CA 0.885 411 residues left after pruning, divided into chains as follows: A: 7 B: 27 C: 6 D: 8 E: 7 F: 7 G: 8 H: 7 I: 10 J: 7 K: 12 L: 16 M: 7 N: 21 O: 6 P: 36 Q: 27 R: 7 S: 6 T: 6 U: 21 V: 22 W: 9 X: 21 Y: 10 Z: 36 Z: 11 Z: 11 Z: 12 Z: 20 CC for partial structure against native data = 19.69 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.516, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.698, 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) 3293 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 692 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.964 1.981 0.122 0.384 0.750 0.625 CB 1.432 B: 7 8.484 2.291 0.131 0.447 0.833 0.500 CB 1.693 8 residues pruned to eliminate duplicates C: 13 14.911 1.971 0.784 0.758 0.833 0.667 CB 1.168 D: 38 23.271 2.072 0.473 0.572 0.892 0.649 CB 1.312 13 residues pruned to eliminate duplicates E: 11 6.335 1.793 0.401 0.472 0.800 0.600 CB 1.026 F: 22 25.021 1.930 0.546 0.880 0.952 0.667 CB 1.392 G: 11 6.815 1.895 0.359 0.801 0.900 0.800 CB 0.714 H: 10 8.530 2.134 0.470 0.406 0.667 0.333 CB 1.501 11 residues pruned to eliminate duplicates I: 16 16.905 1.931 0.478 0.708 0.800 0.600 CB 1.583 J: 18 12.748 2.048 0.456 0.349 0.882 0.353 CB 1.384 18 residues pruned to eliminate duplicates K: 13 16.045 1.943 0.736 0.750 0.917 0.750 CB 1.198 13 residues pruned to eliminate duplicates L: 12 15.652 1.848 0.649 0.716 0.909 0.364 O 1.401 M: 10 20.243 1.958 0.895 0.815 0.889 0.778 CB 1.556 10 residues pruned to eliminate duplicates N: 11 11.228 2.148 0.336 0.454 0.900 0.700 CB 1.441 O: 7 11.172 2.063 0.395 0.786 1.000 0.833 CB 1.233 6 residues pruned to eliminate duplicates P: 24 14.705 2.019 0.377 0.540 0.826 0.522 CB 1.284 9 residues pruned to eliminate duplicates Q: 18 23.783 1.938 0.741 0.793 0.882 0.765 CB 1.498 12 residues pruned to eliminate duplicates R: 13 22.806 1.928 0.683 0.850 0.917 0.833 CB 1.639 13 residues pruned to eliminate duplicates S: 24 15.074 2.077 0.272 0.538 0.870 0.565 CB 1.318 24 residues pruned to eliminate duplicates T: 6 5.904 1.823 0.548 0.834 1.000 1.000 CB 0.701 5 residues pruned to eliminate duplicates U: 10 18.123 1.929 0.720 0.756 0.889 0.667 N 1.631 10 residues pruned to eliminate duplicates V: 8 10.430 2.089 0.378 0.657 1.000 0.714 CB 1.183 7 residues pruned to eliminate duplicates W: 8 13.546 1.935 0.588 0.674 1.000 0.571 N 1.420 8 residues pruned to eliminate duplicates X: 29 14.618 1.928 0.528 0.415 0.786 0.643 CB 1.304 Y: 12 5.416 1.779 0.207 0.361 0.818 0.455 CB 1.079 Z: 13 10.623 1.889 0.479 0.741 0.750 0.583 CB 1.179 Z: 19 15.081 2.051 0.306 0.541 0.944 0.444 CB 1.350 19 residues pruned to eliminate duplicates Z: 31 17.769 1.934 0.446 0.483 0.867 0.467 CB 1.361 39 residues pruned to eliminate duplicates Z: 14 25.817 2.093 0.523 0.906 0.923 0.923 CB 1.732 15 residues pruned to eliminate duplicates Z: 11 8.160 1.555 0.826 0.726 0.800 0.600 CB 0.927 11 residues pruned to eliminate duplicates Z: 6 5.935 1.925 -0.069 0.745 1.000 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 14 16.459 1.834 0.473 0.752 1.000 0.769 N 1.350 14 residues pruned to eliminate duplicates Z: 24 16.928 2.141 0.416 0.539 0.826 0.652 CB 1.357 24 residues pruned to eliminate duplicates Z: 19 13.881 1.940 0.403 0.608 0.833 0.611 CB 1.302 19 residues pruned to eliminate duplicates Z: 14 9.574 1.865 0.269 0.455 0.846 0.615 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 21.358 1.925 0.501 0.854 1.000 0.727 CB 1.646 12 residues pruned to eliminate duplicates Z: 19 18.204 1.919 0.168 0.895 1.000 0.611 CB 1.373 21 residues pruned to eliminate duplicates Z: 7 9.529 1.904 0.357 0.707 1.000 0.667 CB 1.248 Z: 6 8.432 1.824 0.842 0.742 0.800 0.800 N 1.129 6 residues pruned to eliminate duplicates Z: 17 12.669 2.121 0.359 0.481 0.875 0.438 CB 1.280 17 residues pruned to eliminate duplicates Z: 11 12.852 1.883 0.547 0.801 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 15 29.592 2.141 0.647 0.862 0.929 0.857 CB 1.774 15 residues pruned to eliminate duplicates Z: 9 2.282 1.599 -0.073 0.212 0.625 0.500 CB 1.225 Z: 10 7.407 1.913 0.046 0.793 0.889 0.778 CB 1.073 Z: 9 10.816 1.861 0.475 0.784 0.875 0.625 CB 1.240 10 residues pruned to eliminate duplicates Z: 15 14.596 1.898 0.490 0.741 1.000 0.786 CB 1.111 14 residues pruned to eliminate duplicates Z: 12 7.470 1.717 0.638 0.408 0.818 0.455 CB 1.078 Z: 11 16.484 2.108 0.433 0.844 0.900 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 13 11.738 1.908 0.111 0.785 1.000 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 18 15.116 2.006 0.409 0.559 0.882 0.706 CB 1.387 21 residues pruned to eliminate duplicates Z: 6 4.459 1.670 0.748 0.345 0.800 0.400 CB 1.010 Z: 7 4.795 1.835 0.417 0.859 1.000 0.500 CB 0.554 Z: 11 11.737 1.952 0.402 0.859 1.000 0.800 CB 0.998 Z: 19 31.361 2.021 0.632 0.927 1.000 0.944 CA 1.571 19 residues pruned to eliminate duplicates Z: 9 8.570 1.894 0.464 0.801 0.875 0.500 CB 0.961 Z: 29 14.585 1.975 0.317 0.460 0.857 0.536 CB 1.289 29 residues pruned to eliminate duplicates Z: 7 11.411 1.690 0.647 0.835 1.000 1.000 O 1.254 Z: 23 36.194 1.987 1.005 0.898 0.955 0.682 CB 1.451 22 residues pruned to eliminate duplicates Z: 13 8.195 1.744 0.280 0.408 0.917 0.333 N 1.274 13 residues pruned to eliminate duplicates Z: 9 4.730 1.815 -0.016 0.567 0.875 0.625 CB 1.003 Z: 14 9.957 1.702 0.489 0.680 0.769 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 10 5.255 1.682 0.258 0.439 0.667 0.556 CB 1.323 9 residues pruned to eliminate duplicates Z: 11 10.509 1.886 0.680 0.500 0.800 0.600 N 1.311 9 residues pruned to eliminate duplicates Z: 12 11.015 1.861 0.546 0.850 1.000 0.727 CB 0.855 11 residues pruned to eliminate duplicates Z: 12 17.663 1.957 0.506 0.825 0.909 0.727 CB 1.499 12 residues pruned to eliminate duplicates Z: 9 16.284 1.944 0.680 0.831 0.875 0.750 CB 1.515 9 residues pruned to eliminate duplicates Z: 11 4.680 1.744 0.867 0.231 0.800 0.400 CB 0.777 Z: 9 7.073 1.753 0.684 0.815 0.875 0.750 CB 0.736 7 residues pruned to eliminate duplicates Z: 19 8.489 1.932 0.492 0.363 0.833 0.556 CB 0.965 19 residues pruned to eliminate duplicates Z: 6 3.866 1.836 0.109 0.681 0.600 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 21 31.417 2.120 0.585 0.831 0.900 0.850 CB 1.744 21 residues pruned to eliminate duplicates Z: 8 5.974 2.019 0.705 0.346 0.714 0.429 CB 1.086 Z: 10 8.738 1.759 0.382 0.711 0.889 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 7 11.058 1.866 0.496 0.894 1.000 1.000 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 6.072 1.680 0.208 0.617 1.000 0.600 CB 1.198 Z: 7 11.061 1.907 0.414 0.890 1.000 0.833 CB 1.205 Z: 7 6.430 1.938 0.642 0.805 0.500 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 9 9.667 1.843 0.167 0.837 1.000 0.625 CB 1.188 Z: 9 8.390 1.860 0.237 0.869 1.000 0.875 CB 0.942 10 residues pruned to eliminate duplicates Z: 21 20.711 1.885 0.600 0.861 0.900 0.700 CB 1.254 21 residues pruned to eliminate duplicates Z: 10 6.734 1.848 0.503 0.411 0.778 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 7.411 1.622 0.159 0.656 0.818 0.818 CB 1.257 Z: 19 24.674 1.953 0.663 0.788 0.944 0.833 CB 1.472 19 residues pruned to eliminate duplicates Z: 6 5.440 1.710 0.120 0.573 1.000 0.400 CB 1.184 Z: 9 12.173 1.800 0.686 0.583 1.000 0.375 N 1.310 11 residues pruned to eliminate duplicates Z: 13 8.470 1.475 0.687 0.863 0.917 0.500 CB 0.786 Z: 14 19.225 1.953 0.854 0.736 0.923 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 10.790 1.954 0.123 0.719 0.909 0.636 CB 1.339 13 residues pruned to eliminate duplicates Z: 21 21.444 1.862 0.436 0.887 1.000 0.700 CB 1.293 21 residues pruned to eliminate duplicates Z: 7 2.975 1.581 0.148 0.677 0.833 0.500 CB 0.682 Z: 25 11.837 2.038 0.210 0.473 0.792 0.542 CB 1.272 25 residues pruned to eliminate duplicates Z: 10 7.784 1.769 0.270 0.718 0.889 0.889 N 1.067 Z: 17 16.450 1.782 0.908 0.821 0.812 0.375 CB 1.127 17 residues pruned to eliminate duplicates Z: 18 16.060 1.978 0.373 0.665 0.941 0.647 CB 1.307 18 residues pruned to eliminate duplicates Z: 14 5.819 1.377 0.147 0.717 0.923 0.385 CB 0.909 Z: 11 4.055 1.457 0.056 0.364 0.900 0.600 O 1.071 Z: 6 3.470 1.788 0.151 0.438 0.800 0.600 CB 1.006 Z: 7 6.026 1.644 0.470 0.804 0.833 0.500 CB 0.936 7 residues pruned to eliminate duplicates Z: 13 8.054 1.694 0.496 0.495 0.833 0.250 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 4.318 1.556 0.340 0.786 0.833 0.500 O 0.789 Z: 21 25.795 1.954 0.632 0.874 1.000 0.800 CA 1.316 21 residues pruned to eliminate duplicates Z: 6 4.681 1.651 0.141 0.664 1.000 0.800 CA 0.955 6 residues pruned to eliminate duplicates Z: 7 6.449 1.701 0.289 0.782 0.833 0.833 CB 1.124 Z: 8 4.744 1.721 0.599 0.413 0.571 0.286 CB 1.249 Z: 7 3.397 1.448 0.720 0.249 0.667 0.333 N 1.115 Z: 10 6.790 1.856 0.715 0.330 0.778 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 24 33.091 1.916 0.796 0.857 0.957 0.739 CB 1.544 24 residues pruned to eliminate duplicates Z: 11 5.507 1.594 0.247 0.570 0.700 0.500 CB 1.170 Z: 6 2.511 1.746 1.040 0.389 0.600 0.400 CB 0.591 Z: 13 8.958 1.534 0.599 0.732 0.833 0.500 CB 1.027 Z: 16 21.471 1.983 0.526 0.879 0.933 0.733 CB 1.423 16 residues pruned to eliminate duplicates 6 1.521 1.417 0.689 0.339 0.400 0.400 N 0.847 ? Z: 15 5.384 1.674 0.349 0.265 0.714 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 11 15.179 2.036 0.370 0.866 0.900 0.500 CB 1.399 8 residues pruned to eliminate duplicates Z: 21 24.646 1.905 0.493 0.829 0.950 0.800 CB 1.535 21 residues pruned to eliminate duplicates Z: 17 7.361 1.747 0.424 0.317 0.812 0.375 CB 1.115 Z: 10 9.109 1.911 0.097 0.852 1.000 0.889 CB 1.071 8 residues pruned to eliminate duplicates Z: 8 5.894 1.647 0.460 0.525 0.857 0.857 CB 1.054 Z: 6 7.160 1.762 0.651 0.784 1.000 0.800 CB 0.857 6 residues pruned to eliminate duplicates Z: 13 7.525 1.744 0.681 0.432 0.917 0.583 CB 0.867 Z: 26 15.678 1.917 0.474 0.476 0.800 0.560 CB 1.422 25 residues pruned to eliminate duplicates Z: 6 6.578 1.487 0.530 0.616 1.000 0.800 N 1.159 Z: 13 8.158 1.858 0.455 0.584 0.917 0.750 CB 0.876 Z: 10 5.725 1.919 -0.179 0.849 0.889 0.889 CB 1.010 10 residues pruned to eliminate duplicates Z: 22 23.005 1.901 0.473 0.864 0.905 0.762 CA 1.453 22 residues pruned to eliminate duplicates Z: 7 2.186 1.612 0.210 0.102 0.667 0.333 N 1.141 Z: 10 10.492 1.903 0.651 0.817 0.778 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 9 8.841 1.588 0.403 0.830 1.000 0.625 CB 1.055 9 residues pruned to eliminate duplicates Z: 14 16.867 1.975 0.903 0.708 0.846 0.769 CB 1.218 14 residues pruned to eliminate duplicates Z: 8 3.822 1.797 0.198 0.207 0.857 0.714 CB 1.108 Z: 10 11.503 1.757 0.486 0.865 0.889 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 15 10.265 1.837 0.704 0.481 0.786 0.500 CB 1.137 22 residues pruned to eliminate duplicates Z: 13 5.019 1.773 0.121 0.435 0.917 0.417 CB 0.851 9 residues pruned to eliminate duplicates Z: 9 4.254 1.747 0.377 0.918 1.000 1.000 CB 0.441 8 residues pruned to eliminate duplicates Z: 18 12.260 1.845 0.267 0.657 0.882 0.647 CB 1.245 11 residues pruned to eliminate duplicates Z: 7 2.327 1.629 0.250 0.356 0.667 0.500 CB 0.817 6 residues pruned to eliminate duplicates Z: 8 2.838 1.609 -0.021 0.309 0.714 0.429 CB 1.179 Z: 23 30.579 1.936 0.717 0.855 1.000 0.727 CB 1.448 23 residues pruned to eliminate duplicates Z: 6 4.238 1.618 0.508 0.551 0.800 0.600 CB 0.923 Z: 10 8.334 1.724 0.581 0.780 0.778 0.444 CB 1.024 16 residues pruned to eliminate duplicates Z: 7 5.189 1.780 0.128 0.402 0.833 0.500 CB 1.404 Z: 8 5.474 1.572 0.170 0.584 0.857 0.286 CB 1.210 7 residues pruned to eliminate duplicates 6 1.984 1.383 0.651 0.723 1.000 0.800 CB 0.318 ? Z: 7 5.196 1.616 0.088 0.492 0.833 0.333 CB 1.459 Z: 14 19.883 1.908 0.711 0.788 0.846 0.538 CB 1.549 14 residues pruned to eliminate duplicates Z: 6 7.042 1.809 1.004 0.584 0.600 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 6 2.105 1.618 0.622 0.665 0.600 0.400 CB 0.513 Z: 9 3.815 1.700 0.699 0.582 0.750 0.375 CB 0.575 9 residues pruned to eliminate duplicates Z: 7 3.211 1.571 0.257 0.692 0.833 0.500 CB 0.669 Z: 7 2.761 1.373 0.212 0.520 0.833 0.500 N 0.797 Z: 6 6.967 1.851 0.258 0.770 1.000 0.600 CB 1.054 Z: 6 6.719 1.790 0.663 0.430 0.800 0.600 N 1.356 Z: 6 5.281 1.938 -0.151 0.755 1.000 0.800 CB 1.144 6 residues pruned to eliminate duplicates Z: 10 5.326 1.775 0.047 0.432 1.000 0.667 CB 1.024 12 residues pruned to eliminate duplicates Z: 6 4.739 1.740 0.145 0.452 0.800 0.400 N 1.397 6 residues pruned to eliminate duplicates Z: 8 7.744 1.976 0.855 0.534 0.571 0.571 N 1.352 8 residues pruned to eliminate duplicates Z: 7 5.137 1.402 0.751 0.438 0.833 0.500 CB 1.093 Z: 17 10.110 1.717 0.500 0.365 0.812 0.375 CB 1.396 10 residues pruned to eliminate duplicates Z: 8 9.143 2.046 0.380 0.718 0.714 0.571 CB 1.407 10 residues pruned to eliminate duplicates Z: 8 5.529 1.592 0.068 0.515 1.000 0.429 CB 1.211 Z: 9 13.774 1.726 0.973 0.818 1.000 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 6 7.246 1.627 0.235 0.738 1.000 0.800 CB 1.303 6 1.564 1.337 -0.238 0.418 0.800 0.600 CB 0.934 ? Z: 7 6.495 1.906 0.689 0.820 0.667 0.500 CB 0.936 7 residues pruned to eliminate duplicates Z: 10 5.305 1.854 0.166 0.505 0.889 0.444 CB 0.916 10 residues pruned to eliminate duplicates Z: 6 7.193 1.272 1.060 0.800 1.000 0.400 N 0.944 Z: 9 3.184 1.392 0.469 0.290 0.625 0.375 CB 1.115 9 1.845 1.800 0.460 0.432 1.000 0.625 CB 0.266 ? Z: 9 12.848 1.911 0.386 0.755 1.000 0.625 CA 1.367 9 residues pruned to eliminate duplicates Z: 7 5.094 1.694 0.686 0.378 0.667 0.500 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 3.108 1.462 0.456 0.258 0.667 0.333 O 1.179 Z: 10 13.571 1.956 0.204 0.764 1.000 0.667 CB 1.521 10 residues pruned to eliminate duplicates Z: 21 11.068 1.827 0.173 0.503 0.900 0.550 CB 1.278 21 residues pruned to eliminate duplicates Z: 11 10.968 1.982 0.277 0.868 0.900 0.700 CB 1.113 9 residues pruned to eliminate duplicates 7 1.541 1.487 -0.108 0.377 0.833 0.667 CB 0.648 ? Z: 8 3.992 1.494 0.422 0.780 0.714 0.429 CB 0.777 Z: 22 14.491 1.881 0.592 0.515 0.857 0.667 CB 1.214 21 residues pruned to eliminate duplicates Z: 28 18.287 1.909 0.491 0.525 0.889 0.630 CB 1.357 26 residues pruned to eliminate duplicates Z: 9 12.540 1.880 0.405 0.730 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 15 6.189 1.684 0.192 0.370 0.786 0.357 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 10.772 1.740 0.563 0.754 0.889 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 22 11.636 1.911 0.533 0.368 0.762 0.429 CB 1.311 22 residues pruned to eliminate duplicates Z: 15 9.288 1.962 0.267 0.476 0.714 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 6 2.609 1.239 0.369 0.612 0.800 0.600 CB 0.773 Z: 7 3.019 1.722 -0.119 0.548 0.833 0.833 CB 0.931 7 residues pruned to eliminate duplicates Z: 13 4.979 1.644 0.351 0.320 0.667 0.500 CB 1.183 Z: 9 5.129 1.518 0.603 0.634 0.875 0.750 CB 0.750 Z: 10 5.026 1.687 0.181 0.387 0.778 0.556 CB 1.219 Z: 14 9.286 1.649 0.321 0.843 0.923 0.538 CB 0.954 11 residues pruned to eliminate duplicates Z: 14 19.234 1.971 0.627 0.578 0.923 0.615 CB 1.672 14 residues pruned to eliminate duplicates Z: 6 4.421 1.315 0.294 0.814 1.000 0.600 CB 0.884 Z: 14 4.283 1.653 0.370 0.443 0.769 0.538 CB 0.724 14 residues pruned to eliminate duplicates Z: 15 7.871 1.506 0.227 0.451 0.929 0.429 CB 1.291 12 residues pruned to eliminate duplicates Z: 6 6.004 1.607 0.663 0.671 0.800 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 6 2.891 1.365 0.528 0.352 0.800 0.400 N 0.910 Z: 14 14.250 2.027 0.712 0.629 0.769 0.538 CB 1.312 14 residues pruned to eliminate duplicates Z: 9 6.485 1.788 0.200 0.432 0.875 0.250 CB 1.310 7 residues pruned to eliminate duplicates Z: 8 5.872 1.800 0.290 0.748 0.857 0.857 CB 0.893 8 residues pruned to eliminate duplicates Z: 7 5.252 1.453 0.529 0.699 0.667 0.667 CB 1.208 6 residues pruned to eliminate duplicates Z: 21 24.587 1.944 0.605 0.856 0.900 0.500 CA 1.444 21 residues pruned to eliminate duplicates Z: 6 3.678 1.634 0.125 0.655 0.600 0.600 N 1.291 6 residues pruned to eliminate duplicates Z: 8 6.413 2.034 0.146 0.522 0.857 0.429 CB 1.187 8 residues pruned to eliminate duplicates Z: 25 9.871 1.897 0.409 0.390 0.750 0.333 CB 1.130 33 residues pruned to eliminate duplicates Z: 13 9.318 1.710 0.500 0.797 0.917 0.667 CB 0.882 13 residues pruned to eliminate duplicates Z: 8 4.152 1.575 0.191 0.704 1.000 0.857 CB 0.695 Z: 6 2.106 1.238 0.196 0.427 0.800 0.200 CB 0.858 Z: 7 5.463 1.412 0.623 0.603 1.000 0.667 O 0.882 Z: 8 5.690 1.928 0.537 0.539 0.571 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 7.632 1.715 0.684 0.628 1.000 0.400 CB 1.047 6 residues pruned to eliminate duplicates 6 1.971 1.291 0.585 0.475 0.600 0.600 N 0.736 ? Z: 6 3.235 1.360 0.503 0.332 0.800 0.600 CA 1.064 Z: 8 2.690 1.275 0.579 0.223 0.714 0.571 N 0.978 Z: 11 7.289 1.608 0.317 0.590 0.800 0.600 CB 1.248 Z: 9 2.728 1.561 -0.175 0.771 0.750 0.625 CB 0.786 Z: 13 12.979 1.947 0.459 0.675 0.833 0.333 CA 1.347 13 residues pruned to eliminate duplicates Z: 6 2.914 1.751 -0.103 0.320 0.800 0.400 CB 1.265 Z: 19 11.451 1.974 0.275 0.586 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 6 2.773 1.566 0.230 0.321 0.600 0.400 O 1.308 Z: 21 31.242 2.070 0.510 0.823 1.000 0.600 CB 1.690 21 residues pruned to eliminate duplicates Z: 6 4.255 1.657 0.064 0.612 0.800 0.600 CB 1.213 Z: 13 8.040 1.943 0.170 0.399 0.833 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 6 3.193 1.456 0.091 0.697 0.800 0.400 CB 0.939 Z: 6 3.296 1.459 0.813 0.532 0.800 0.600 N 0.675 6 1.823 1.660 0.461 0.214 0.600 0.600 CB 0.785 ? 6 1.937 1.333 0.350 0.321 0.600 0.600 O 0.977 ? 6 1.533 1.309 0.373 0.459 0.600 0.600 CB 0.663 ? 6 1.661 0.991 0.522 0.419 0.800 0.400 CA 0.670 ? Z: 7 2.404 1.337 0.514 0.236 0.833 0.667 N 0.791 Z: 7 3.701 1.923 0.073 0.526 0.667 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 10 6.379 1.739 0.386 0.290 0.778 0.444 CA 1.435 10 residues pruned to eliminate duplicates Z: 12 6.026 1.481 0.627 0.779 1.000 0.545 CB 0.590 6 residues pruned to eliminate duplicates Z: 21 14.278 1.892 0.513 0.544 0.800 0.550 CB 1.336 21 residues pruned to eliminate duplicates Z: 10 12.055 2.123 0.171 0.787 0.889 0.778 CB 1.413 10 residues pruned to eliminate duplicates Z: 9 12.562 1.574 0.473 0.827 1.000 0.750 N 1.444 10 residues pruned to eliminate duplicates Z: 10 10.791 1.788 0.602 0.780 1.000 0.333 CB 0.981 9 residues pruned to eliminate duplicates Z: 20 8.788 1.703 0.302 0.524 0.737 0.579 N 1.206 17 residues pruned to eliminate duplicates Z: 9 5.214 1.665 0.522 0.275 0.750 0.500 CB 1.251 Z: 7 3.828 1.473 0.261 0.560 1.000 0.333 CB 0.793 Z: 7 3.774 1.791 0.384 0.246 0.833 0.333 CB 1.000 7 1.866 1.687 0.161 0.772 1.000 0.833 CB 0.306 ? Z: 13 3.172 1.852 0.200 0.171 0.417 0.417 CB 1.474 13 residues pruned to eliminate duplicates 10 1.291 1.600 0.199 0.336 0.667 0.222 CB 0.402 ? Z: 11 7.080 1.554 0.344 0.857 1.000 0.700 CB 0.790 15 residues pruned to eliminate duplicates Z: 27 13.973 2.047 0.363 0.497 0.808 0.538 CB 1.220 27 residues pruned to eliminate duplicates Z: 7 3.079 1.399 -0.024 0.733 0.833 0.500 CB 0.897 Z: 6 3.298 1.420 0.804 0.417 0.800 0.400 CB 0.785 Z: 20 13.889 1.947 0.306 0.633 0.895 0.579 CB 1.236 20 residues pruned to eliminate duplicates Z: 14 5.499 1.613 0.682 0.325 0.692 0.308 CB 0.984 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.428 1.450 0.505 0.700 1.000 0.600 CB 0.927 7 residues pruned to eliminate duplicates Z: 6 5.419 1.532 0.543 0.667 1.000 0.400 CB 0.879 6 residues pruned to eliminate duplicates Z: 8 8.746 1.868 0.297 0.761 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 12 6.148 1.831 0.539 0.470 0.727 0.636 CB 0.933 12 residues pruned to eliminate duplicates Z: 6 4.531 1.916 0.389 0.590 0.600 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 20 13.451 2.099 0.439 0.608 0.842 0.526 CB 1.095 21 residues pruned to eliminate duplicates Z: 9 8.672 1.773 0.544 0.831 1.000 0.750 CB 0.842 9 residues pruned to eliminate duplicates Z: 11 8.888 2.069 0.476 0.502 0.700 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 14 14.663 2.061 0.553 0.462 0.846 0.462 CB 1.561 14 residues pruned to eliminate duplicates Z: 14 7.698 2.054 0.339 0.458 0.692 0.462 CB 1.170 14 residues pruned to eliminate duplicates Z: 26 16.351 2.100 0.477 0.559 0.760 0.440 CB 1.311 26 residues pruned to eliminate duplicates Z: 17 11.297 1.737 0.419 0.812 0.938 0.625 CB 0.931 17 residues pruned to eliminate duplicates Z: 22 10.941 1.946 0.432 0.498 0.762 0.190 CB 1.127 22 residues pruned to eliminate duplicates Z: 26 13.795 2.042 0.452 0.474 0.720 0.440 CB 1.326 26 residues pruned to eliminate duplicates Z: 22 14.706 2.042 0.403 0.609 0.857 0.524 CB 1.178 22 residues pruned to eliminate duplicates Z: 24 17.712 2.138 0.461 0.536 0.913 0.565 CB 1.250 26 residues pruned to eliminate duplicates Z: 6 3.420 1.915 0.081 0.473 1.000 0.800 CB 0.760 6 residues pruned to eliminate duplicates Z: 25 18.148 2.092 0.540 0.535 0.833 0.542 CB 1.333 25 residues pruned to eliminate duplicates Z: 24 15.797 2.119 0.426 0.500 0.826 0.565 CB 1.320 24 residues pruned to eliminate duplicates Z: 28 15.294 1.958 0.316 0.488 0.852 0.519 CB 1.357 28 residues pruned to eliminate duplicates Z: 22 18.693 2.143 0.292 0.592 0.905 0.524 CB 1.491 22 residues pruned to eliminate duplicates Z: 27 16.993 2.045 0.391 0.531 0.885 0.538 CB 1.285 27 residues pruned to eliminate duplicates Z: 22 12.224 2.066 0.339 0.469 0.762 0.381 CB 1.306 22 residues pruned to eliminate duplicates Z: 8 8.270 2.202 0.293 0.310 0.857 0.286 CB 1.583 8 residues pruned to eliminate duplicates Z: 24 15.956 2.106 0.476 0.438 0.870 0.565 CB 1.312 24 residues pruned to eliminate duplicates Z: 12 4.967 2.064 0.128 0.199 0.727 0.364 CB 1.265 12 residues pruned to eliminate duplicates Z: 27 13.846 2.095 0.343 0.445 0.769 0.462 CB 1.327 27 residues pruned to eliminate duplicates Z: 7 3.665 1.608 0.191 0.402 0.833 0.500 N 1.039 Z: 7 3.474 1.557 0.165 0.378 0.833 0.167 N 1.070 7 residues pruned to eliminate duplicates Z: 8 6.282 1.583 0.285 0.470 1.000 0.714 CB 1.204 7 residues pruned to eliminate duplicates Z: 6 2.928 1.644 0.396 0.333 0.600 0.400 N 1.142 Z: 6 5.382 1.809 0.696 0.690 0.800 0.600 CB 0.824 10 residues pruned to eliminate duplicates Z: 7 2.349 1.681 0.899 0.488 0.500 0.500 CB 0.608 7 residues pruned to eliminate duplicates Z: 7 5.948 1.746 0.137 0.443 1.000 0.333 N 1.297 6 residues pruned to eliminate duplicates Z: 8 3.191 1.455 0.163 0.645 0.714 0.143 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 3.937 1.558 0.347 0.419 0.667 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 7 3.779 1.625 0.351 0.410 0.833 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 13 11.054 1.820 0.454 0.503 0.917 0.500 N 1.312 24 residues pruned to eliminate duplicates Z: 6 3.795 1.708 -0.030 0.318 1.000 0.000 O 1.253 7 residues pruned to eliminate duplicates Z: 6 2.620 1.414 0.572 0.353 0.800 0.600 N 0.772 6 residues pruned to eliminate duplicates Z: 6 10.207 2.163 0.438 0.759 1.000 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 11.423 2.165 0.624 0.674 1.000 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 4.222 1.323 0.866 0.698 0.800 0.400 CB 0.798 6 residues pruned to eliminate duplicates Z: 13 9.796 1.449 0.460 0.795 0.917 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 9 4.371 1.536 0.155 0.607 0.625 0.375 N 1.259 9 residues pruned to eliminate duplicates Z: 9 6.868 1.576 0.431 0.608 0.875 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 6.644 1.601 0.596 0.704 1.000 0.800 CB 0.966 6 residues pruned to eliminate duplicates Z: 7 8.056 1.592 0.468 0.641 1.000 0.667 N 1.233 7 residues pruned to eliminate duplicates Z: 8 4.791 1.329 0.652 0.433 0.857 0.286 N 1.031 7 residues pruned to eliminate duplicates Z: 12 12.860 1.537 0.733 0.794 1.000 0.636 CB 1.125 14 residues pruned to eliminate duplicates Z: 11 8.771 1.515 0.532 0.757 0.900 0.500 CB 1.056 11 residues pruned to eliminate duplicates Z: 15 11.098 1.896 0.402 0.587 0.857 0.429 CB 1.197 15 residues pruned to eliminate duplicates Z: 13 13.516 1.873 0.409 0.710 0.917 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 14 10.037 1.888 0.499 0.582 0.769 0.615 CB 1.181 14 residues pruned to eliminate duplicates Z: 13 13.811 1.943 0.599 0.660 0.833 0.667 CB 1.328 13 residues pruned to eliminate duplicates Z: 11 16.934 1.988 0.520 0.825 1.000 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 7.264 2.007 0.279 0.529 0.750 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 9 7.437 1.956 0.586 0.503 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 14 14.788 1.827 0.773 0.723 0.846 0.615 CB 1.224 12 residues pruned to eliminate duplicates Z: 13 20.244 1.940 0.848 0.855 1.000 0.750 CB 1.203 14 residues pruned to eliminate duplicates Z: 15 22.684 1.932 0.829 0.875 1.000 0.786 CB 1.247 15 residues pruned to eliminate duplicates Z: 13 19.233 1.888 0.768 0.821 1.000 0.667 CB 1.259 13 residues pruned to eliminate duplicates Z: 13 12.375 1.644 0.903 0.431 1.000 0.250 CB 1.226 13 residues pruned to eliminate duplicates Z: 11 7.633 1.775 0.446 0.562 0.700 0.300 CB 1.265 11 residues pruned to eliminate duplicates Z: 10 9.436 1.873 0.564 0.505 0.889 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 5.743 1.666 0.958 0.433 0.714 0.286 CB 0.998 Z: 9 9.715 1.506 1.033 0.752 0.875 0.250 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 8.930 1.646 0.788 0.763 1.000 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 9 6.329 1.667 0.701 0.453 0.750 0.250 CB 1.104 9 residues pruned to eliminate duplicates Z: 6 5.276 1.768 0.652 0.693 0.600 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 20 6.622 1.662 0.290 0.269 0.789 0.211 CB 1.168 20 residues pruned to eliminate duplicates Z: 9 7.249 1.651 0.656 0.513 0.875 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 14 9.990 1.784 0.335 0.401 1.000 0.154 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 8.690 1.728 0.270 0.450 0.909 0.364 CB 1.383 12 residues pruned to eliminate duplicates Z: 13 8.913 1.714 0.517 0.495 0.917 0.583 CB 1.085 13 residues pruned to eliminate duplicates Z: 10 9.587 1.793 0.382 0.493 1.000 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 17 10.427 1.705 0.476 0.423 0.938 0.500 CB 1.196 17 residues pruned to eliminate duplicates Z: 15 13.083 1.757 0.506 0.577 1.000 0.500 CB 1.227 15 residues pruned to eliminate duplicates Z: 15 10.780 1.841 0.437 0.543 1.000 0.500 CB 1.044 15 residues pruned to eliminate duplicates Z: 12 9.545 1.764 0.297 0.624 0.909 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 21 12.763 1.841 0.362 0.559 0.850 0.500 CB 1.264 21 residues pruned to eliminate duplicates Z: 6 2.529 1.378 0.534 0.435 0.600 0.400 N 0.954 Z: 7 8.035 1.514 0.509 0.670 1.000 0.500 N 1.227 7 residues pruned to eliminate duplicates Z: 7 5.998 1.523 0.118 0.712 1.000 0.500 N 1.186 7 residues pruned to eliminate duplicates Z: 12 13.003 1.865 0.538 0.709 1.000 0.455 CB 1.130 12 residues pruned to eliminate duplicates Z: 15 9.529 1.805 0.352 0.503 0.786 0.500 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 15.148 2.020 0.491 0.684 1.000 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 16.270 2.044 0.568 0.727 1.000 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 14 13.691 1.911 0.930 0.679 0.769 0.385 CB 1.135 14 residues pruned to eliminate duplicates Z: 11 15.427 1.953 0.620 0.731 1.000 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 7.664 1.735 0.969 0.268 0.857 0.286 N 1.287 8 residues pruned to eliminate duplicates Z: 8 6.895 1.900 0.858 0.250 0.714 0.143 N 1.379 8 residues pruned to eliminate duplicates Z: 17 7.471 1.899 0.637 0.252 0.625 0.250 CB 1.279 17 residues pruned to eliminate duplicates Z: 21 15.724 1.948 0.424 0.512 0.900 0.550 CB 1.393 21 residues pruned to eliminate duplicates Z: 8 2.357 1.669 0.371 0.136 0.571 0.286 N 1.072 8 residues pruned to eliminate duplicates Z: 28 16.863 1.941 0.355 0.503 0.926 0.481 CB 1.328 28 residues pruned to eliminate duplicates Z: 28 14.897 1.954 0.352 0.505 0.815 0.556 CB 1.326 28 residues pruned to eliminate duplicates Z: 28 16.429 1.925 0.277 0.551 0.926 0.556 CB 1.322 28 residues pruned to eliminate duplicates Z: 24 12.404 1.824 0.480 0.445 0.957 0.565 CB 1.060 24 residues pruned to eliminate duplicates Z: 17 10.045 1.913 0.284 0.551 0.812 0.688 CB 1.197 17 residues pruned to eliminate duplicates Z: 26 15.586 1.936 0.554 0.440 0.840 0.520 CB 1.313 26 residues pruned to eliminate duplicates Z: 22 14.799 1.987 0.414 0.531 0.810 0.524 CB 1.376 23 residues pruned to eliminate duplicates Z: 6 5.755 1.795 1.021 0.249 0.800 0.400 CA 1.184 6 residues pruned to eliminate duplicates Z: 19 15.099 2.012 0.398 0.454 0.944 0.667 CB 1.404 19 residues pruned to eliminate duplicates Z: 26 16.827 1.970 0.495 0.415 0.880 0.480 CB 1.419 26 residues pruned to eliminate duplicates Z: 24 13.271 1.903 0.239 0.483 0.957 0.652 CB 1.248 24 residues pruned to eliminate duplicates Z: 26 16.306 1.955 0.568 0.444 0.800 0.520 CB 1.408 26 residues pruned to eliminate duplicates Z: 21 14.489 2.033 0.476 0.471 0.800 0.500 CB 1.390 21 residues pruned to eliminate duplicates Z: 22 16.599 1.977 0.369 0.544 0.952 0.714 CB 1.346 22 residues pruned to eliminate duplicates Z: 32 15.862 1.947 0.371 0.406 0.871 0.516 CB 1.352 32 residues pruned to eliminate duplicates Z: 22 14.618 1.958 0.350 0.483 0.905 0.714 CB 1.358 20 residues pruned to eliminate duplicates Z: 11 9.571 1.640 0.441 0.624 0.900 0.400 CB 1.266 Z: 10 10.139 1.709 0.317 0.620 1.000 0.333 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 11.823 1.739 0.400 0.649 1.000 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 15 13.832 1.625 0.424 0.689 1.000 0.571 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 9.940 1.869 0.494 0.765 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 11 7.308 1.701 0.443 0.427 0.700 0.400 N 1.451 11 residues pruned to eliminate duplicates Z: 8 4.946 1.643 0.296 0.622 0.857 0.143 CB 0.913 8 residues pruned to eliminate duplicates Z: 8 6.410 1.639 0.413 0.684 0.857 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 7 3.816 1.585 0.408 0.493 0.833 0.333 N 0.843 Z: 8 3.661 1.590 0.335 0.447 0.857 0.429 N 0.803 Z: 19 8.773 1.552 0.401 0.712 0.833 0.500 CB 0.942 44 residues pruned to eliminate duplicates Z: 11 4.464 1.566 0.282 0.668 0.600 0.200 N 1.004 11 residues pruned to eliminate duplicates Z: 12 7.713 1.583 0.461 0.650 0.818 0.182 N 1.070 12 residues pruned to eliminate duplicates Z: 11 5.525 1.580 0.346 0.650 0.700 0.100 N 1.020 11 residues pruned to eliminate duplicates Z: 13 5.590 1.573 0.298 0.545 0.750 0.250 N 1.008 13 residues pruned to eliminate duplicates Z: 10 5.273 1.667 0.396 0.414 0.667 0.111 CB 1.239 10 residues pruned to eliminate duplicates Z: 13 10.574 1.647 0.510 0.633 1.000 0.250 N 1.083 20 residues pruned to eliminate duplicates Z: 8 7.238 1.823 0.784 0.810 0.571 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 6.278 1.690 0.304 0.654 0.889 0.333 CB 0.926 10 residues pruned to eliminate duplicates Z: 9 9.193 1.678 0.548 0.774 1.000 0.750 N 0.982 9 residues pruned to eliminate duplicates Z: 13 10.357 1.606 0.421 0.815 1.000 0.583 CB 0.997 13 residues pruned to eliminate duplicates Z: 7 4.975 1.632 0.434 0.703 0.833 0.667 CB 0.866 7 residues pruned to eliminate duplicates Z: 6 5.031 1.570 0.992 0.776 0.800 0.200 CB 0.704 Z: 7 8.712 1.577 0.636 0.820 0.833 0.333 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 6.084 1.845 0.419 0.447 0.833 0.000 CB 1.203 7 residues pruned to eliminate duplicates Z: 6 5.107 1.990 0.613 0.730 0.400 0.200 CB 1.446 6 residues pruned to eliminate duplicates Z: 21 11.783 2.006 0.048 0.627 0.900 0.550 CB 1.236 21 residues pruned to eliminate duplicates Z: 10 10.515 1.925 0.177 0.764 1.000 0.667 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 9.388 2.071 -0.025 0.847 0.889 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 20 12.229 2.035 0.143 0.629 0.895 0.368 CB 1.194 20 residues pruned to eliminate duplicates Z: 21 11.849 1.896 0.375 0.543 0.800 0.350 CB 1.218 21 residues pruned to eliminate duplicates Z: 18 13.008 2.032 0.432 0.603 0.882 0.647 CB 1.114 18 residues pruned to eliminate duplicates Z: 17 11.899 1.951 0.333 0.638 0.875 0.625 CB 1.149 17 residues pruned to eliminate duplicates Z: 22 12.831 1.969 0.261 0.620 0.857 0.429 CB 1.175 33 residues pruned to eliminate duplicates Z: 11 10.914 1.959 0.334 0.774 0.900 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 24 12.359 1.928 0.327 0.554 0.870 0.522 CB 1.100 24 residues pruned to eliminate duplicates Z: 17 10.945 1.929 0.355 0.695 0.875 0.688 CB 1.002 17 residues pruned to eliminate duplicates Z: 21 13.221 2.013 0.256 0.581 0.850 0.400 CB 1.273 21 residues pruned to eliminate duplicates Z: 20 14.365 2.041 0.281 0.607 0.895 0.474 CB 1.272 22 residues pruned to eliminate duplicates Z: 11 11.392 1.729 0.745 0.598 0.800 0.300 N 1.359 11 residues pruned to eliminate duplicates Z: 9 10.622 1.624 0.598 0.684 0.875 0.375 C 1.398 10 residues pruned to eliminate duplicates Z: 10 5.971 1.734 0.238 0.556 0.778 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 9.120 1.932 0.525 0.406 0.800 0.200 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 9.928 1.891 0.607 0.466 0.778 0.333 CB 1.449 10 residues pruned to eliminate duplicates Z: 20 14.597 2.036 0.368 0.624 0.895 0.368 CB 1.196 20 residues pruned to eliminate duplicates Z: 9 9.545 1.990 0.331 0.568 0.750 0.625 N 1.590 9 residues pruned to eliminate duplicates Z: 10 17.402 1.958 0.760 0.584 1.000 0.667 N 1.553 10 residues pruned to eliminate duplicates Z: 23 24.643 1.870 0.510 0.906 1.000 0.773 CA 1.323 23 residues pruned to eliminate duplicates Z: 12 11.105 1.737 0.669 0.496 0.909 0.455 N 1.276 12 residues pruned to eliminate duplicates Z: 15 16.065 2.055 0.235 0.647 0.929 0.429 CB 1.587 15 residues pruned to eliminate duplicates Z: 15 20.095 2.019 0.480 0.734 1.000 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 18 16.016 1.884 0.654 0.609 0.882 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 13 15.595 2.053 0.389 0.726 0.833 0.583 CB 1.545 13 residues pruned to eliminate duplicates Z: 18 15.704 1.889 0.429 0.625 0.882 0.529 CB 1.422 18 residues pruned to eliminate duplicates Z: 10 12.817 1.935 0.875 0.658 0.889 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 25 22.685 1.867 0.636 0.712 0.917 0.583 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 29.385 1.997 0.593 0.798 0.952 0.524 CB 1.630 22 residues pruned to eliminate duplicates Z: 22 23.235 1.896 0.861 0.775 0.810 0.619 CB 1.393 22 residues pruned to eliminate duplicates Z: 22 27.960 2.029 0.540 0.840 0.952 0.667 CB 1.530 22 residues pruned to eliminate duplicates Z: 12 23.865 1.964 0.974 0.858 1.000 0.909 CB 1.367 12 residues pruned to eliminate duplicates Z: 20 24.583 1.935 0.723 0.829 0.842 0.632 N 1.512 20 residues pruned to eliminate duplicates Z: 17 21.388 1.920 0.769 0.833 1.000 0.938 CA 1.180 17 residues pruned to eliminate duplicates Z: 18 18.603 1.892 0.842 0.767 0.882 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 23 18.556 1.945 0.536 0.714 0.864 0.545 CB 1.262 23 residues pruned to eliminate duplicates Z: 21 19.073 1.876 0.739 0.770 0.900 0.550 CB 1.144 21 residues pruned to eliminate duplicates Z: 13 8.243 1.597 0.288 0.503 0.917 0.250 CB 1.257 13 residues pruned to eliminate duplicates Z: 9 8.733 1.739 0.584 0.690 0.750 0.625 N 1.255 9 residues pruned to eliminate duplicates Z: 8 13.369 1.842 0.561 0.671 1.000 0.714 CB 1.500 9 residues pruned to eliminate duplicates Z: 10 9.557 1.798 0.213 0.861 0.889 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 10.282 1.788 0.346 0.749 0.889 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 8 11.849 1.760 0.386 0.728 1.000 0.714 O 1.494 8 residues pruned to eliminate duplicates Z: 9 11.491 1.858 0.316 0.800 0.875 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 14 27.406 2.078 0.598 0.810 1.000 0.846 CA 1.747 14 residues pruned to eliminate duplicates Z: 12 8.945 1.754 0.834 0.363 0.818 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 17 26.860 1.963 0.753 0.749 1.000 0.500 CB 1.561 17 residues pruned to eliminate duplicates Z: 17 26.589 2.082 0.864 0.730 0.875 0.625 CB 1.591 17 residues pruned to eliminate duplicates Z: 16 29.417 2.117 0.707 0.803 0.933 0.400 CB 1.729 16 residues pruned to eliminate duplicates Z: 15 30.806 2.069 0.992 0.874 0.929 0.429 N 1.566 15 residues pruned to eliminate duplicates Z: 18 20.234 1.972 0.668 0.677 0.882 0.471 CB 1.436 18 residues pruned to eliminate duplicates Z: 18 26.795 2.040 0.950 0.763 0.941 0.529 N 1.374 17 residues pruned to eliminate duplicates Z: 21 29.676 2.061 0.678 0.781 0.900 0.600 N 1.665 21 residues pruned to eliminate duplicates Z: 12 12.315 1.994 0.904 0.574 0.636 0.364 N 1.431 12 residues pruned to eliminate duplicates Z: 22 14.874 1.716 0.788 0.367 0.952 0.381 N 1.281 22 residues pruned to eliminate duplicates Z: 15 28.128 2.135 0.900 0.783 0.929 0.857 N 1.555 15 residues pruned to eliminate duplicates Z: 19 34.478 2.110 0.974 0.781 0.944 0.667 N 1.612 20 residues pruned to eliminate duplicates Z: 8 5.401 1.819 0.450 0.546 0.571 0.429 N 1.295 8 residues pruned to eliminate duplicates Z: 9 15.723 2.061 0.621 0.713 0.875 0.625 N 1.567 9 residues pruned to eliminate duplicates Z: 15 29.300 1.965 1.074 0.817 0.929 0.500 N 1.571 15 residues pruned to eliminate duplicates Z: 15 20.550 1.990 0.715 0.689 0.929 0.571 N 1.458 15 residues pruned to eliminate duplicates Z: 13 15.354 1.975 0.957 0.513 0.833 0.417 N 1.358 13 residues pruned to eliminate duplicates Z: 20 34.062 2.088 0.903 0.815 0.947 0.526 N 1.578 20 residues pruned to eliminate duplicates Z: 11 9.914 2.048 0.577 0.445 0.800 0.400 CB 1.285 16 residues pruned to eliminate duplicates Z: 7 9.745 1.963 0.596 0.530 0.833 0.833 N 1.480 8 residues pruned to eliminate duplicates Z: 8 12.350 1.808 0.993 0.661 0.857 0.571 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 14.676 1.886 0.820 0.800 1.000 1.000 N 1.471 6 residues pruned to eliminate duplicates Z: 10 10.648 1.908 0.804 0.587 0.778 0.667 N 1.220 10 residues pruned to eliminate duplicates Z: 6 9.292 1.901 0.616 0.715 1.000 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 14 8.182 1.769 0.534 0.430 0.769 0.615 N 1.169 12 residues pruned to eliminate duplicates Z: 10 14.913 2.165 0.535 0.809 0.889 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 16 19.872 1.927 0.680 0.591 1.000 0.533 CB 1.453 14 residues pruned to eliminate duplicates Z: 14 14.809 1.930 0.744 0.753 0.846 0.692 CB 1.151 14 residues pruned to eliminate duplicates Z: 16 11.733 1.832 0.602 0.477 0.867 0.600 CB 1.219 16 residues pruned to eliminate duplicates Z: 27 12.252 1.909 0.457 0.502 0.846 0.538 CB 1.018 27 residues pruned to eliminate duplicates Z: 11 12.553 1.909 0.752 0.640 0.900 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 12 12.745 2.116 0.536 0.590 0.818 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 2.271 1.545 0.568 0.168 0.600 0.200 C 1.047 6 residues pruned to eliminate duplicates Z: 27 16.944 1.962 0.679 0.522 0.846 0.615 CB 1.166 27 residues pruned to eliminate duplicates Z: 22 14.764 2.034 0.611 0.470 0.905 0.381 CB 1.120 22 residues pruned to eliminate duplicates Z: 17 17.139 2.161 0.745 0.596 0.938 0.688 CB 1.105 17 residues pruned to eliminate duplicates Z: 22 14.432 1.981 0.748 0.517 0.857 0.571 CB 1.043 22 residues pruned to eliminate duplicates Z: 30 14.649 1.912 0.621 0.450 0.897 0.414 CB 1.030 30 residues pruned to eliminate duplicates Z: 24 17.733 1.988 0.638 0.518 1.000 0.696 CB 1.115 24 residues pruned to eliminate duplicates Z: 22 8.977 1.845 0.826 0.424 0.857 0.381 CB 0.734 22 residues pruned to eliminate duplicates Z: 26 12.791 1.948 0.542 0.421 0.880 0.600 CB 1.051 26 residues pruned to eliminate duplicates Z: 26 17.331 2.140 0.636 0.463 0.800 0.720 CB 1.285 26 residues pruned to eliminate duplicates Z: 20 16.061 2.003 0.811 0.509 0.895 0.632 CB 1.125 20 residues pruned to eliminate duplicates Z: 36 25.350 2.118 0.477 0.579 0.914 0.600 CB 1.388 37 residues pruned to eliminate duplicates Z: 6 9.490 1.893 1.115 0.294 0.800 0.600 N 1.670 12 residues pruned to eliminate duplicates Z: 17 17.175 2.109 0.372 0.526 0.875 0.500 N 1.652 17 residues pruned to eliminate duplicates Z: 14 24.386 2.180 0.681 0.678 1.000 0.769 CB 1.566 15 residues pruned to eliminate duplicates Z: 10 19.488 1.957 0.611 0.670 1.000 0.556 O 1.761 10 residues pruned to eliminate duplicates Z: 20 18.065 2.132 0.404 0.498 0.895 0.526 CB 1.551 20 residues pruned to eliminate duplicates Z: 16 18.876 2.180 0.480 0.531 0.933 0.667 CB 1.569 16 residues pruned to eliminate duplicates Z: 14 19.584 2.266 0.469 0.614 0.923 0.692 CB 1.586 14 residues pruned to eliminate duplicates Z: 19 22.994 2.035 0.634 0.595 0.944 0.778 CB 1.576 17 residues pruned to eliminate duplicates Z: 12 14.014 1.991 0.349 0.766 0.909 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 38 23.127 2.079 0.571 0.568 0.865 0.595 CB 1.260 38 residues pruned to eliminate duplicates Z: 40 22.022 2.037 0.464 0.498 0.923 0.538 CB 1.284 40 residues pruned to eliminate duplicates Z: 10 10.610 2.031 0.135 0.806 0.889 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 7 6.319 1.732 0.223 0.398 1.000 0.333 CB 1.356 5 residues pruned to eliminate duplicates Z: 6 4.948 1.689 0.527 0.569 0.800 0.800 N 1.003 6 residues pruned to eliminate duplicates Z: 8 2.213 1.472 0.300 0.555 0.714 0.286 N 0.580 7 residues pruned to eliminate duplicates Z: 8 4.922 1.837 -0.090 0.786 0.857 0.714 N 1.010 8 residues pruned to eliminate duplicates Z: 11 8.624 1.852 0.323 0.739 0.900 0.600 N 0.998 11 residues pruned to eliminate duplicates Z: 9 7.832 1.808 0.475 0.764 0.875 0.625 N 0.939 9 residues pruned to eliminate duplicates Z: 12 10.374 1.815 0.442 0.626 1.000 0.273 N 1.061 14 residues pruned to eliminate duplicates Z: 11 7.811 1.826 0.246 0.743 0.900 0.600 N 0.970 11 residues pruned to eliminate duplicates Z: 21 10.631 1.743 0.457 0.646 0.850 0.550 CB 0.961 18 residues pruned to eliminate duplicates Z: 11 11.468 1.916 0.632 0.882 1.000 0.700 CB 0.839 11 residues pruned to eliminate duplicates Z: 15 9.838 1.825 0.578 0.636 0.857 0.500 CB 0.938 13 residues pruned to eliminate duplicates Z: 12 10.778 1.892 0.622 0.784 1.000 0.545 CB 0.824 12 residues pruned to eliminate duplicates Z: 14 12.650 1.848 0.815 0.678 0.923 0.769 CB 0.962 14 residues pruned to eliminate duplicates Z: 13 14.554 1.922 0.719 0.717 0.917 0.833 CB 1.140 13 residues pruned to eliminate duplicates Z: 17 11.560 1.828 0.533 0.599 0.875 0.812 CB 1.072 17 residues pruned to eliminate duplicates Z: 13 14.527 1.951 0.707 0.738 1.000 0.750 CB 1.017 13 residues pruned to eliminate duplicates Z: 8 4.964 1.751 0.479 0.333 0.714 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 6.927 1.623 0.278 0.735 1.000 0.667 CB 0.901 10 residues pruned to eliminate duplicates Z: 12 6.861 1.566 0.119 0.737 1.000 0.636 CB 0.955 12 residues pruned to eliminate duplicates Z: 9 7.321 1.596 0.455 0.664 1.000 0.375 CB 0.957 9 residues pruned to eliminate duplicates Z: 10 6.892 1.591 0.554 0.617 0.889 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 7 6.766 1.614 0.247 0.550 1.000 0.333 N 1.306 7 residues pruned to eliminate duplicates Z: 10 6.034 1.549 0.366 0.618 0.889 0.444 CB 0.956 10 residues pruned to eliminate duplicates Z: 9 4.869 1.539 0.354 0.424 0.750 0.250 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 4.840 1.704 -0.001 0.539 0.875 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 3.413 1.518 0.581 0.366 0.714 0.429 N 0.869 8 residues pruned to eliminate duplicates Z: 15 6.733 1.736 0.275 0.428 0.857 0.571 CB 1.022 15 residues pruned to eliminate duplicates Z: 15 9.183 1.872 0.142 0.615 0.857 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 14 7.553 1.785 0.257 0.529 0.846 0.538 CB 1.072 14 residues pruned to eliminate duplicates Z: 18 8.615 1.762 0.226 0.573 0.824 0.647 CB 1.094 18 residues pruned to eliminate duplicates Z: 15 8.505 1.810 0.186 0.578 0.857 0.857 CB 1.145 15 residues pruned to eliminate duplicates Z: 8 7.563 1.710 0.139 0.648 1.000 0.857 N 1.279 8 residues pruned to eliminate duplicates Z: 11 8.439 1.692 0.217 0.611 0.900 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 7 5.964 1.833 0.141 0.488 1.000 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 19 9.839 1.727 0.303 0.563 0.889 0.667 CB 1.091 22 residues pruned to eliminate duplicates 439 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 16 D: 6 E: 8 F: 6 G: 25 H: 8 I: 8 J: 7 K: 9 L: 7 M: 12 N: 15 O: 9 P: 23 Q: 7 R: 33 S: 28 T: 7 U: 21 V: 22 W: 9 X: 22 Y: 11 Z: 42 Z: 27 Z: 14 Z: 9 Z: 10 CC for partial structure against native data = 22.07 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.566, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.716, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.714, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3339 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 720 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.152 2.111 0.265 0.551 0.857 0.571 CB 1.280 B: 14 14.631 1.985 0.876 0.664 0.846 0.692 CB 1.106 C: 15 10.476 2.018 0.238 0.442 0.786 0.571 CB 1.514 D: 9 17.674 2.014 0.909 0.874 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates E: 17 20.609 1.837 0.650 0.860 0.938 0.625 CB 1.333 F: 23 12.476 1.988 0.408 0.475 0.818 0.455 CB 1.192 G: 6 5.636 1.809 0.400 0.830 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates H: 11 14.219 1.938 0.640 0.848 0.900 0.600 CB 1.166 11 residues pruned to eliminate duplicates I: 24 19.922 2.125 0.423 0.535 0.957 0.565 CB 1.388 23 residues pruned to eliminate duplicates J: 14 28.032 2.181 0.433 0.877 1.000 0.923 CA 1.806 K: 6 10.091 1.958 0.710 0.657 0.800 0.800 CB 1.456 L: 11 15.652 1.850 0.498 0.887 0.900 0.800 CB 1.430 10 residues pruned to eliminate duplicates M: 6 6.191 1.854 0.091 0.662 0.800 0.600 CB 1.473 N: 8 6.992 1.759 0.276 0.562 0.857 0.571 CB 1.294 7 residues pruned to eliminate duplicates O: 10 10.144 2.074 0.588 0.430 0.778 0.778 CB 1.420 10 residues pruned to eliminate duplicates P: 7 11.280 1.836 0.648 0.877 1.000 1.000 CB 1.105 7 residues pruned to eliminate duplicates Q: 13 9.795 1.860 0.596 0.433 0.833 0.417 CB 1.225 8 residues pruned to eliminate duplicates R: 24 18.489 2.160 0.358 0.542 0.870 0.435 CB 1.450 22 residues pruned to eliminate duplicates S: 25 19.327 2.151 0.515 0.540 0.917 0.625 CB 1.269 26 residues pruned to eliminate duplicates T: 13 11.275 2.200 0.319 0.351 0.917 0.417 CB 1.437 13 residues pruned to eliminate duplicates U: 15 32.844 2.168 0.585 0.897 1.000 0.929 CB 1.828 15 residues pruned to eliminate duplicates V: 12 6.714 1.843 0.134 0.589 0.727 0.636 CB 1.224 W: 11 15.973 1.898 0.660 0.898 1.000 0.700 CB 1.147 9 residues pruned to eliminate duplicates X: 17 16.840 1.874 0.419 0.867 0.938 0.750 CB 1.236 16 residues pruned to eliminate duplicates Y: 16 17.747 1.798 0.545 0.852 1.000 0.667 CB 1.220 Z: 7 10.985 1.862 0.475 0.783 0.833 0.833 CB 1.527 7 residues pruned to eliminate duplicates Z: 14 8.819 1.996 0.094 0.475 1.000 0.692 CB 1.148 Z: 8 5.708 1.879 -0.235 0.640 1.000 0.714 CB 1.317 Z: 15 18.363 1.905 0.872 0.831 1.000 0.786 CB 1.034 15 residues pruned to eliminate duplicates Z: 7 4.139 1.901 0.863 0.306 0.667 0.333 CB 0.888 Z: 13 15.780 1.937 0.329 0.847 0.917 0.583 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 7.872 2.269 0.199 0.464 1.000 0.800 CB 1.343 6 residues pruned to eliminate duplicates Z: 8 7.409 1.747 0.946 0.676 0.857 0.571 CB 0.817 Z: 6 6.821 1.752 0.654 0.748 1.000 0.800 CB 0.844 6 residues pruned to eliminate duplicates Z: 9 7.286 2.102 0.304 0.259 0.750 0.500 CB 1.651 8 residues pruned to eliminate duplicates Z: 6 4.691 1.753 0.564 0.796 0.800 0.400 CB 0.738 Z: 13 9.967 1.552 0.616 0.713 0.833 0.500 CB 1.135 Z: 16 9.930 1.908 0.122 0.643 0.800 0.533 CB 1.311 21 residues pruned to eliminate duplicates Z: 15 10.818 1.961 0.265 0.623 0.929 0.786 CB 1.117 14 residues pruned to eliminate duplicates Z: 16 9.113 1.882 0.146 0.544 0.933 0.467 CB 1.119 17 residues pruned to eliminate duplicates Z: 6 4.187 1.628 0.124 0.516 0.800 0.600 CB 1.258 Z: 6 4.620 2.075 0.334 0.737 1.000 0.400 CB 0.604 6 residues pruned to eliminate duplicates Z: 14 6.228 1.776 0.314 0.537 0.923 0.615 CB 0.773 Z: 7 6.259 1.840 0.245 0.496 0.833 0.833 CB 1.345 Z: 12 19.440 2.105 0.341 0.874 1.000 0.909 CB 1.511 12 residues pruned to eliminate duplicates Z: 8 8.518 1.894 0.064 0.618 1.000 0.571 O 1.429 8 residues pruned to eliminate duplicates Z: 11 10.609 2.160 0.371 0.734 0.800 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 6 7.117 2.094 0.501 0.835 0.800 0.800 CB 0.949 6 residues pruned to eliminate duplicates Z: 9 3.512 1.457 0.466 0.345 0.875 0.500 CB 0.786 8 residues pruned to eliminate duplicates Z: 7 7.708 1.735 0.575 0.859 1.000 0.667 CB 0.847 7 residues pruned to eliminate duplicates Z: 11 11.839 1.923 0.020 0.901 1.000 0.900 CB 1.362 Z: 17 9.143 1.938 0.165 0.374 0.938 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 10 3.360 1.587 0.517 0.286 0.556 0.444 CB 1.066 Z: 18 22.463 1.846 0.488 0.911 1.000 0.882 CB 1.406 18 residues pruned to eliminate duplicates Z: 12 5.744 1.773 0.106 0.341 0.818 0.364 CB 1.283 Z: 9 7.804 1.834 0.843 0.623 0.875 0.875 CB 0.830 10 residues pruned to eliminate duplicates Z: 9 5.966 1.838 0.782 0.709 0.750 0.500 CB 0.710 Z: 6 5.131 1.506 0.322 0.734 0.800 0.800 CB 1.167 Z: 8 4.171 1.860 0.318 0.414 0.714 0.571 CB 0.985 Z: 7 8.714 2.095 0.506 0.801 1.000 0.833 CB 0.867 7 residues pruned to eliminate duplicates Z: 15 14.816 2.004 0.716 0.548 0.786 0.500 N 1.398 15 residues pruned to eliminate duplicates Z: 11 7.138 1.928 0.490 0.722 0.800 0.700 CB 0.804 Z: 22 21.897 1.854 0.354 0.877 1.000 0.571 CA 1.382 18 residues pruned to eliminate duplicates Z: 14 18.730 1.807 0.478 0.867 1.000 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 6 9.387 1.982 0.257 0.824 1.000 1.000 N 1.273 6 residues pruned to eliminate duplicates Z: 9 5.703 1.567 0.535 0.444 0.750 0.500 O 1.184 9 residues pruned to eliminate duplicates Z: 14 22.082 2.102 0.643 0.664 0.846 0.385 CB 1.801 16 residues pruned to eliminate duplicates Z: 11 4.249 1.563 0.643 0.143 0.700 0.400 N 1.163 Z: 7 3.919 1.716 0.667 0.541 0.833 0.833 CB 0.645 Z: 6 7.582 1.970 0.216 0.840 1.000 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 14 6.059 1.840 0.447 0.263 0.769 0.462 CB 1.075 8 residues pruned to eliminate duplicates Z: 11 6.688 1.878 0.155 0.483 0.800 0.500 CB 1.239 24 residues pruned to eliminate duplicates Z: 8 4.423 1.797 0.952 0.329 0.429 0.429 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 9.758 1.955 0.883 0.645 0.800 0.600 CB 1.294 5 residues pruned to eliminate duplicates Z: 9 4.295 1.743 0.774 0.797 0.875 0.625 CB 0.433 Z: 9 6.425 1.961 0.175 0.667 0.875 0.500 CB 0.966 Z: 8 2.939 1.509 0.053 0.308 0.714 0.286 CB 1.211 Z: 11 6.133 1.585 0.435 0.613 0.700 0.400 CB 1.094 Z: 12 2.372 1.418 0.830 0.265 0.545 0.273 C 0.660 Z: 14 9.723 1.947 0.223 0.572 0.923 0.846 CB 1.145 15 residues pruned to eliminate duplicates Z: 21 27.302 1.944 0.556 0.899 0.950 0.600 CA 1.518 21 residues pruned to eliminate duplicates Z: 11 7.298 1.942 -0.069 0.517 1.000 0.500 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 6.362 1.594 0.445 0.507 0.778 0.222 CB 1.176 Z: 9 4.592 1.532 0.621 0.369 0.875 0.250 CB 0.860 Z: 15 18.103 1.835 0.788 0.744 1.000 0.786 CB 1.185 16 residues pruned to eliminate duplicates Z: 6 3.581 1.380 0.502 0.630 0.800 0.400 O 0.855 Z: 11 10.303 1.928 0.566 0.539 0.900 0.700 CB 1.154 7 residues pruned to eliminate duplicates Z: 13 16.709 1.920 0.762 0.879 0.917 0.917 CB 1.128 13 residues pruned to eliminate duplicates Z: 8 15.119 1.799 0.705 0.833 1.000 0.714 CB 1.397 8 residues pruned to eliminate duplicates Z: 7 8.229 2.121 0.229 0.464 0.833 0.667 CB 1.605 7 residues pruned to eliminate duplicates Z: 16 29.869 2.222 0.686 0.817 0.933 0.667 N 1.674 16 residues pruned to eliminate duplicates Z: 12 9.170 1.872 0.810 0.434 0.727 0.455 CB 1.201 12 residues pruned to eliminate duplicates Z: 9 12.233 1.931 0.963 0.828 0.750 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 8 6.140 1.838 0.490 0.781 1.000 0.857 CB 0.662 8 residues pruned to eliminate duplicates Z: 6 3.764 1.815 0.422 0.367 0.800 0.600 CB 0.940 Z: 7 14.542 2.029 0.638 0.877 1.000 1.000 CB 1.298 7 residues pruned to eliminate duplicates Z: 19 11.636 2.199 0.431 0.403 0.722 0.389 CB 1.336 19 residues pruned to eliminate duplicates Z: 16 25.103 2.113 0.680 0.838 0.933 0.933 CB 1.462 16 residues pruned to eliminate duplicates Z: 11 15.020 1.941 0.448 0.846 1.000 0.700 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 5.087 1.471 1.044 0.682 0.500 0.375 N 1.012 9 residues pruned to eliminate duplicates Z: 9 8.090 1.561 0.405 0.791 1.000 0.875 O 1.010 Z: 16 11.302 1.712 0.527 0.500 0.800 0.667 CB 1.394 16 residues pruned to eliminate duplicates Z: 6 6.239 1.720 0.383 0.540 1.000 0.600 CB 1.127 Z: 9 11.490 1.843 0.442 0.780 1.000 0.500 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 5.526 1.601 0.628 0.399 1.000 0.500 CB 0.962 5 residues pruned to eliminate duplicates Z: 11 4.271 1.796 -0.111 0.500 0.700 0.300 CB 1.208 Z: 12 9.112 1.851 0.403 0.792 0.909 0.727 CB 0.901 12 residues pruned to eliminate duplicates Z: 14 5.062 1.692 0.136 0.446 0.769 0.615 CB 1.004 Z: 13 7.183 1.701 0.000 0.623 1.000 0.667 CB 1.086 Z: 6 7.554 1.821 0.148 0.661 1.000 0.800 O 1.391 6 residues pruned to eliminate duplicates Z: 12 6.425 1.823 0.236 0.550 0.818 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 22 22.999 1.925 0.444 0.877 1.000 0.857 CB 1.312 22 residues pruned to eliminate duplicates Z: 6 4.502 1.699 0.496 0.734 0.800 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 6.204 1.665 0.247 0.772 1.000 0.667 CB 0.959 Z: 6 3.079 1.507 0.417 0.539 0.800 0.600 CB 0.776 6 1.792 1.186 1.065 0.290 0.600 0.600 CA 0.691 ? Z: 6 5.194 1.464 0.443 0.677 1.000 0.800 CB 0.934 Z: 12 15.501 1.862 0.510 0.890 1.000 1.000 CB 1.196 12 residues pruned to eliminate duplicates Z: 18 25.517 1.986 0.679 0.793 0.882 0.471 CB 1.628 18 residues pruned to eliminate duplicates Z: 16 10.188 1.787 0.519 0.634 0.867 0.600 CB 0.986 Z: 7 7.364 1.747 0.536 0.882 1.000 1.000 CB 0.811 5 residues pruned to eliminate duplicates Z: 6 3.460 2.006 -0.195 0.419 0.800 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 11 6.673 1.334 0.751 0.812 0.700 0.600 N 0.984 Z: 8 8.240 1.531 0.653 0.838 0.857 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 16 7.353 1.754 0.603 0.229 0.733 0.467 CB 1.263 Z: 6 3.173 2.102 -0.004 0.846 1.000 1.000 CB 0.504 Z: 10 9.290 1.947 0.100 0.881 1.000 0.889 CB 1.047 10 residues pruned to eliminate duplicates Z: 8 7.316 1.810 0.498 0.805 0.857 0.714 CB 0.912 9 residues pruned to eliminate duplicates Z: 8 7.891 1.613 1.049 0.633 0.714 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 4.315 1.701 0.276 0.749 0.800 0.800 CB 0.890 8 residues pruned to eliminate duplicates Z: 8 4.451 1.703 -0.042 0.356 1.000 0.857 N 1.205 Z: 11 7.225 1.899 -0.185 0.877 1.000 0.900 CB 1.072 11 residues pruned to eliminate duplicates Z: 6 4.348 1.461 0.352 0.725 0.800 0.400 CA 1.004 Z: 6 2.101 1.226 1.035 0.622 0.800 0.600 N 0.419 Z: 7 4.061 1.787 0.530 0.235 0.667 0.500 N 1.237 Z: 8 8.781 1.535 0.514 0.717 1.000 0.714 CB 1.173 Z: 14 6.359 1.472 0.891 0.409 0.769 0.615 N 0.906 14 residues pruned to eliminate duplicates Z: 17 13.326 1.700 0.829 0.463 0.938 0.625 CB 1.187 17 residues pruned to eliminate duplicates 6 1.104 1.593 -0.043 0.307 0.600 0.400 CB 0.669 ? 6 1.204 1.501 -0.032 0.249 0.800 0.200 N 0.619 ? Z: 7 3.529 1.520 0.921 0.250 0.833 0.333 CB 0.789 Z: 12 5.717 1.832 -0.020 0.432 0.727 0.455 CB 1.417 12 residues pruned to eliminate duplicates Z: 18 21.901 1.930 0.645 0.877 0.882 0.647 N 1.377 13 residues pruned to eliminate duplicates Z: 10 5.362 1.433 0.230 0.681 0.778 0.333 O 1.104 Z: 20 26.070 1.865 0.854 0.887 0.947 0.579 CB 1.316 19 residues pruned to eliminate duplicates Z: 22 11.332 1.704 0.341 0.461 0.857 0.476 CB 1.313 21 residues pruned to eliminate duplicates Z: 7 3.736 1.592 0.215 0.365 0.833 0.667 CB 1.094 Z: 9 3.527 1.306 0.149 0.722 0.750 0.625 CB 0.906 6 0.920 1.228 0.386 0.395 0.600 0.400 N 0.451 ? 6 1.803 1.633 0.035 0.696 1.000 0.600 CB 0.399 ? Z: 13 5.692 1.643 0.399 0.303 0.750 0.417 CB 1.187 13 residues pruned to eliminate duplicates 7 1.833 1.255 0.414 0.409 0.833 0.500 N 0.557 ? Z: 15 13.348 2.029 0.408 0.431 0.857 0.714 CB 1.565 15 residues pruned to eliminate duplicates Z: 8 2.957 1.735 0.262 0.292 0.857 0.286 CB 0.752 Z: 6 3.401 1.499 1.023 0.193 0.800 0.200 CB 0.905 Z: 6 3.517 1.811 0.183 0.412 0.600 0.600 CB 1.342 6 1.947 1.238 1.015 0.255 0.600 0.200 C 0.771 ? Z: 7 3.295 1.409 0.463 0.730 0.667 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 4.453 1.348 0.668 0.739 1.000 0.800 CB 0.715 Z: 6 6.612 1.397 1.267 0.431 1.000 0.600 CB 1.003 Z: 7 4.267 1.568 0.275 0.319 0.833 0.667 N 1.276 Z: 10 6.918 1.740 0.540 0.768 0.778 0.222 CB 0.872 9 residues pruned to eliminate duplicates Z: 7 8.255 1.840 0.629 0.521 1.000 0.667 CB 1.101 Z: 7 4.801 1.601 0.035 0.531 1.000 0.667 N 1.147 6 residues pruned to eliminate duplicates Z: 9 11.808 1.754 0.762 0.889 1.000 0.750 CB 0.972 10 residues pruned to eliminate duplicates Z: 11 14.375 2.088 0.426 0.765 0.900 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 6 5.098 1.663 0.240 0.615 1.000 0.800 CB 0.992 Z: 8 6.355 1.682 0.423 0.671 0.857 0.857 CB 0.999 Z: 18 20.008 1.976 0.398 0.880 0.941 0.647 CA 1.352 18 residues pruned to eliminate duplicates Z: 6 2.909 1.849 0.106 0.380 1.000 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 8 6.321 1.523 0.665 0.821 1.000 0.714 CB 0.714 8 residues pruned to eliminate duplicates Z: 12 8.039 1.902 0.465 0.787 0.818 0.636 CB 0.826 12 residues pruned to eliminate duplicates Z: 7 4.934 1.511 0.119 0.633 1.000 0.667 CB 1.051 Z: 7 4.967 1.633 0.253 0.476 0.833 0.667 N 1.219 6 residues pruned to eliminate duplicates Z: 11 4.428 1.540 0.355 0.489 0.700 0.700 N 0.969 Z: 7 2.119 1.557 0.253 0.372 0.667 0.167 N 0.762 Z: 18 17.815 1.791 0.791 0.741 0.882 0.529 N 1.230 20 residues pruned to eliminate duplicates Z: 13 3.586 1.449 0.095 0.369 0.750 0.333 N 1.001 Z: 9 10.481 1.747 0.830 0.551 0.875 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 16 20.898 1.895 0.816 0.909 1.000 0.800 CB 1.112 16 residues pruned to eliminate duplicates Z: 6 5.656 1.464 0.256 0.693 1.000 0.400 CB 1.152 Z: 17 10.222 1.753 0.240 0.562 0.938 0.625 CB 1.181 4 residues pruned to eliminate duplicates Z: 7 6.373 1.582 0.176 0.620 1.000 0.500 N 1.249 Z: 6 6.002 1.687 0.612 0.709 0.600 0.200 CB 1.361 Z: 6 3.244 1.426 0.769 0.476 0.800 0.600 CA 0.737 Z: 19 5.806 1.664 0.402 0.329 0.667 0.389 CB 1.061 19 residues pruned to eliminate duplicates 6 1.813 1.304 0.251 0.357 0.600 0.600 N 0.967 ? Z: 8 5.952 1.533 0.396 0.581 0.857 0.714 CB 1.133 7 residues pruned to eliminate duplicates Z: 9 3.028 1.709 0.140 0.192 0.625 0.250 N 1.272 Z: 6 3.867 1.469 0.337 0.444 1.000 0.600 N 0.933 Z: 13 9.688 1.944 0.435 0.374 0.833 0.417 CB 1.377 13 residues pruned to eliminate duplicates Z: 11 15.630 1.984 0.611 0.854 0.900 0.900 CB 1.269 11 residues pruned to eliminate duplicates Z: 10 5.343 1.549 0.382 0.426 0.778 0.556 N 1.155 11 residues pruned to eliminate duplicates Z: 8 3.946 1.659 0.411 0.406 0.714 0.286 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 2.871 1.383 0.248 0.343 0.714 0.429 CB 1.044 Z: 6 3.837 1.724 0.673 0.290 0.800 0.400 CB 0.941 Z: 10 5.192 1.584 0.467 0.441 0.778 0.444 CB 1.017 10 residues pruned to eliminate duplicates 6 1.537 1.340 -0.023 0.468 0.800 0.600 CB 0.678 ? Z: 15 8.080 1.635 0.740 0.495 0.929 0.429 CB 0.821 7 residues pruned to eliminate duplicates 6 1.869 1.756 -0.008 0.170 0.600 0.400 CB 1.193 ? Z: 10 3.777 1.445 0.407 0.462 0.778 0.556 CB 0.827 10 residues pruned to eliminate duplicates Z: 9 6.924 1.550 0.092 0.780 1.000 0.750 N 1.131 Z: 6 2.639 1.328 0.440 0.443 0.800 0.600 N 0.818 Z: 9 9.340 1.766 0.599 0.672 0.875 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 18 10.234 1.741 0.594 0.600 0.765 0.471 CB 1.063 15 residues pruned to eliminate duplicates Z: 9 4.713 1.561 0.205 0.849 1.000 0.875 CB 0.656 9 residues pruned to eliminate duplicates Z: 7 5.242 1.477 0.539 0.508 0.833 0.667 O 1.121 8 residues pruned to eliminate duplicates Z: 6 5.663 1.334 0.326 0.730 1.000 0.800 N 1.164 Z: 10 6.669 1.544 0.489 0.635 0.778 0.333 N 1.095 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.058 1.514 0.629 0.278 1.000 0.200 CB 1.180 Z: 6 5.775 1.692 0.481 0.410 1.000 0.800 CB 1.132 6 residues pruned to eliminate duplicates Z: 10 7.738 1.948 0.021 0.542 0.889 0.556 CB 1.399 11 residues pruned to eliminate duplicates Z: 7 2.212 1.556 0.151 0.198 0.667 0.500 CB 1.083 5 residues pruned to eliminate duplicates Z: 6 6.053 1.616 0.614 0.315 1.000 0.600 O 1.274 Z: 6 4.725 1.633 0.487 0.277 1.000 0.400 N 1.119 Z: 8 9.309 1.880 0.381 0.866 1.000 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 4.748 1.632 0.407 0.858 0.833 0.500 CB 0.746 7 residues pruned to eliminate duplicates Z: 7 7.232 1.922 0.353 0.570 1.000 0.667 CB 1.061 7 residues pruned to eliminate duplicates Z: 10 8.761 2.099 0.564 0.443 0.667 0.444 CB 1.414 10 residues pruned to eliminate duplicates Z: 11 7.627 1.980 0.745 0.425 0.700 0.400 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 8.879 2.030 0.620 0.452 0.667 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 21 14.324 1.997 0.410 0.531 0.800 0.350 CB 1.380 21 residues pruned to eliminate duplicates Z: 15 13.555 1.966 0.429 0.691 0.929 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 25 19.808 2.167 0.431 0.509 0.917 0.542 CB 1.410 25 residues pruned to eliminate duplicates Z: 18 16.769 2.279 0.391 0.469 0.882 0.471 CB 1.500 18 residues pruned to eliminate duplicates Z: 20 16.045 2.207 0.547 0.439 0.789 0.421 CB 1.455 20 residues pruned to eliminate duplicates Z: 28 18.660 2.113 0.458 0.499 0.889 0.556 CB 1.313 28 residues pruned to eliminate duplicates Z: 24 11.473 1.842 0.316 0.462 0.870 0.522 CB 1.180 24 residues pruned to eliminate duplicates Z: 14 15.095 2.239 0.352 0.496 1.000 0.615 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 13.353 2.224 0.286 0.459 0.923 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 13 14.390 2.266 0.424 0.465 0.917 0.583 CB 1.455 13 residues pruned to eliminate duplicates Z: 17 11.783 2.123 0.362 0.438 0.875 0.562 CB 1.240 17 residues pruned to eliminate duplicates Z: 13 17.316 2.283 0.544 0.481 1.000 0.667 CB 1.446 14 residues pruned to eliminate duplicates Z: 7 4.697 1.681 0.394 0.729 0.667 0.500 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 3.995 1.722 0.616 0.466 0.667 0.333 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 3.166 1.566 0.545 0.396 0.667 0.333 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 6.115 1.783 -0.007 0.544 1.000 0.400 N 1.480 6 residues pruned to eliminate duplicates Z: 7 5.756 1.839 0.129 0.438 0.833 0.500 CB 1.447 7 residues pruned to eliminate duplicates Z: 6 2.804 1.822 -0.101 0.325 0.600 0.400 CB 1.547 6 residues pruned to eliminate duplicates Z: 7 5.925 1.827 -0.077 0.422 1.000 0.333 N 1.556 6 residues pruned to eliminate duplicates Z: 7 5.910 1.531 0.327 0.708 0.833 0.500 CB 1.180 Z: 8 4.501 1.488 0.269 0.626 0.857 0.429 CB 0.933 7 residues pruned to eliminate duplicates Z: 6 5.197 1.238 0.448 0.782 1.000 0.600 CB 1.011 Z: 10 4.354 1.400 0.339 0.482 0.889 0.444 CB 0.886 24 residues pruned to eliminate duplicates Z: 7 6.852 1.573 1.070 0.267 1.000 0.500 CA 1.120 Z: 6 9.347 1.751 0.817 0.487 1.000 0.800 N 1.331 Z: 10 10.596 1.401 0.735 0.808 1.000 0.889 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 6.238 1.438 0.707 0.722 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 9 7.414 1.360 0.662 0.750 1.000 0.500 CB 0.928 8 residues pruned to eliminate duplicates Z: 9 5.928 1.341 0.613 0.731 0.875 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 12 10.587 1.415 0.645 0.809 1.000 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 8 7.029 1.487 0.557 0.679 0.857 0.571 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 6.300 1.378 0.412 0.828 1.000 0.600 N 1.090 6 residues pruned to eliminate duplicates Z: 9 7.809 1.385 0.825 0.751 1.000 0.875 N 0.873 10 residues pruned to eliminate duplicates Z: 11 10.284 1.381 0.783 0.804 1.000 0.600 CB 1.013 10 residues pruned to eliminate duplicates Z: 13 16.727 1.845 0.702 0.813 0.917 0.500 CB 1.277 13 residues pruned to eliminate duplicates Z: 11 12.127 2.013 0.350 0.745 0.900 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 12 13.858 1.967 0.648 0.718 0.909 0.909 CB 1.165 12 residues pruned to eliminate duplicates Z: 13 10.283 1.831 0.494 0.682 0.833 0.750 CB 1.102 13 residues pruned to eliminate duplicates Z: 13 6.922 1.674 0.575 0.519 0.750 0.417 CB 0.991 13 residues pruned to eliminate duplicates Z: 14 7.206 1.710 0.895 0.469 0.615 0.385 CB 1.035 14 residues pruned to eliminate duplicates Z: 10 6.877 1.875 0.925 0.419 0.667 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 15 13.782 1.799 0.658 0.662 0.857 0.786 CB 1.240 15 residues pruned to eliminate duplicates Z: 18 16.607 1.809 0.907 0.686 0.824 0.647 CB 1.195 15 residues pruned to eliminate duplicates Z: 15 19.989 1.924 0.802 0.883 1.000 0.929 CB 1.113 18 residues pruned to eliminate duplicates Z: 13 19.936 1.877 1.027 0.797 0.917 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 8 5.543 1.737 0.940 0.322 0.857 0.714 N 0.883 8 residues pruned to eliminate duplicates Z: 10 7.330 1.649 0.597 0.360 0.889 0.222 N 1.214 10 residues pruned to eliminate duplicates Z: 6 5.670 1.409 0.866 0.653 0.800 0.200 O 1.046 Z: 7 2.998 1.495 0.592 0.601 0.500 0.167 CB 0.934 5 residues pruned to eliminate duplicates Z: 8 7.870 1.484 1.142 0.794 0.714 0.286 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 7.676 1.743 0.551 0.425 0.857 0.286 CB 1.353 8 residues pruned to eliminate duplicates Z: 13 8.448 1.720 0.315 0.371 1.000 0.333 CB 1.238 13 residues pruned to eliminate duplicates Z: 11 9.117 1.762 0.420 0.529 0.900 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 14 8.412 1.735 0.566 0.540 0.923 0.385 CB 0.895 14 residues pruned to eliminate duplicates Z: 22 9.785 1.725 0.363 0.343 0.857 0.143 CB 1.257 14 residues pruned to eliminate duplicates Z: 6 7.154 1.704 0.457 0.597 0.800 0.600 CA 1.469 6 residues pruned to eliminate duplicates Z: 12 6.949 1.791 0.287 0.641 0.909 0.636 CB 0.876 12 residues pruned to eliminate duplicates Z: 10 6.797 1.768 0.419 0.422 0.778 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 12 7.295 1.701 0.248 0.530 0.818 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 17 9.976 1.786 0.371 0.560 0.875 0.375 CB 1.098 17 residues pruned to eliminate duplicates Z: 20 11.160 1.789 0.304 0.521 0.895 0.421 CB 1.202 21 residues pruned to eliminate duplicates Z: 7 7.689 1.563 0.309 0.650 1.000 0.500 CA 1.334 6 residues pruned to eliminate duplicates Z: 7 6.179 1.487 0.376 0.682 1.000 0.333 CB 1.043 7 residues pruned to eliminate duplicates Z: 8 5.114 1.447 0.729 0.459 0.857 0.571 N 0.940 8 residues pruned to eliminate duplicates Z: 9 6.134 1.510 0.150 0.519 1.000 0.125 CA 1.225 9 residues pruned to eliminate duplicates Z: 7 5.908 1.586 0.110 0.618 1.000 0.500 N 1.224 7 residues pruned to eliminate duplicates Z: 9 7.917 1.827 0.095 0.578 1.000 0.750 CB 1.298 8 residues pruned to eliminate duplicates Z: 13 11.771 1.763 0.460 0.772 1.000 0.500 CB 1.038 11 residues pruned to eliminate duplicates Z: 13 19.402 1.800 0.899 0.734 1.000 0.500 CB 1.328 14 residues pruned to eliminate duplicates Z: 9 9.695 1.698 0.972 0.714 0.875 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 11 6.428 1.632 0.783 0.426 0.700 0.200 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 11.456 1.885 0.632 0.607 0.889 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 6.635 1.906 0.821 0.169 0.700 0.400 N 1.290 11 residues pruned to eliminate duplicates Z: 9 7.136 1.901 0.450 0.401 0.875 0.125 N 1.160 9 residues pruned to eliminate duplicates Z: 14 4.803 1.805 0.561 0.184 0.692 0.231 N 0.999 17 residues pruned to eliminate duplicates Z: 7 9.025 1.763 0.506 0.621 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 11.236 1.820 0.808 0.502 1.000 0.667 N 1.391 7 residues pruned to eliminate duplicates Z: 20 13.802 1.944 0.257 0.605 0.895 0.579 CB 1.311 19 residues pruned to eliminate duplicates Z: 8 6.514 1.780 0.578 0.285 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 16 9.741 1.975 -0.020 0.613 0.867 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 17 11.252 1.929 0.149 0.604 0.875 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 25 13.747 1.830 0.254 0.566 0.917 0.625 CB 1.251 24 residues pruned to eliminate duplicates Z: 6 4.579 1.642 0.012 0.455 1.000 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 20 13.336 1.957 0.084 0.660 0.947 0.684 CB 1.312 20 residues pruned to eliminate duplicates Z: 16 11.070 2.024 0.051 0.637 0.933 0.733 CB 1.265 16 residues pruned to eliminate duplicates Z: 9 8.490 1.974 0.012 0.610 1.000 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 19 13.030 1.983 0.160 0.638 0.889 0.778 CB 1.319 19 residues pruned to eliminate duplicates Z: 9 8.633 1.933 0.071 0.730 0.875 0.750 CB 1.369 9 residues pruned to eliminate duplicates Z: 23 14.462 1.908 0.244 0.564 1.000 0.636 CB 1.222 25 residues pruned to eliminate duplicates Z: 9 6.763 1.598 0.767 0.499 0.750 0.500 CB 1.130 Z: 7 6.007 1.589 0.187 0.445 1.000 0.333 CB 1.376 6 residues pruned to eliminate duplicates Z: 10 5.723 1.546 -0.055 0.678 1.000 0.444 O 1.108 10 residues pruned to eliminate duplicates Z: 10 8.753 1.510 0.574 0.734 1.000 0.667 CB 0.994 5 residues pruned to eliminate duplicates Z: 7 5.253 1.735 -0.034 0.841 1.000 1.000 CB 0.954 7 residues pruned to eliminate duplicates Z: 8 5.498 1.720 0.321 0.794 0.714 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 6.660 1.779 0.052 0.870 1.000 0.833 CB 1.061 7 residues pruned to eliminate duplicates Z: 6 4.402 1.813 0.078 0.604 0.800 0.400 N 1.140 Z: 12 7.368 1.604 0.183 0.779 0.909 0.727 N 1.007 5 residues pruned to eliminate duplicates Z: 7 4.653 1.661 0.170 0.763 1.000 0.333 CB 0.773 7 residues pruned to eliminate duplicates Z: 10 7.400 1.763 0.200 0.659 0.889 0.333 N 1.132 Z: 10 7.011 1.721 0.516 0.711 0.778 0.333 N 0.951 37 residues pruned to eliminate duplicates Z: 13 8.787 1.734 0.417 0.717 0.750 0.500 N 1.131 15 residues pruned to eliminate duplicates Z: 20 13.051 1.647 0.436 0.781 0.842 0.526 CB 1.174 19 residues pruned to eliminate duplicates Z: 17 14.713 1.722 0.671 0.857 0.938 0.688 N 1.005 47 residues pruned to eliminate duplicates Z: 23 15.872 1.633 0.474 0.810 0.955 0.682 CB 1.124 21 residues pruned to eliminate duplicates Z: 17 11.597 1.631 0.633 0.724 0.938 0.312 CB 0.948 17 residues pruned to eliminate duplicates Z: 12 5.753 1.582 0.166 0.561 0.909 0.364 CB 0.974 12 residues pruned to eliminate duplicates Z: 6 2.790 1.629 0.370 0.609 0.600 0.400 N 0.840 6 residues pruned to eliminate duplicates Z: 17 10.600 1.634 0.420 0.737 0.812 0.562 N 1.136 17 residues pruned to eliminate duplicates Z: 8 12.021 1.754 0.707 0.690 1.000 0.571 N 1.275 8 residues pruned to eliminate duplicates Z: 9 7.455 1.572 0.625 0.691 0.875 0.250 CB 0.991 9 residues pruned to eliminate duplicates Z: 14 9.070 1.543 0.593 0.651 0.923 0.308 N 0.963 14 residues pruned to eliminate duplicates Z: 6 2.314 1.465 0.650 0.652 0.600 0.200 N 0.620 Z: 8 8.434 1.520 0.685 0.866 1.000 0.429 CB 0.911 12 residues pruned to eliminate duplicates Z: 10 9.898 1.897 0.253 0.842 0.889 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 19 9.897 1.848 0.275 0.640 0.778 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 10.932 1.941 0.317 0.839 1.000 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 10 12.114 2.070 0.166 0.857 0.889 0.889 CB 1.387 10 residues pruned to eliminate duplicates Z: 18 12.199 1.885 0.434 0.640 0.882 0.471 CB 1.088 18 residues pruned to eliminate duplicates Z: 11 12.844 1.975 0.286 0.842 1.000 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 19 11.276 1.912 0.502 0.617 0.833 0.444 CB 0.995 19 residues pruned to eliminate duplicates Z: 17 11.064 1.883 0.503 0.569 0.875 0.562 CB 1.045 17 residues pruned to eliminate duplicates Z: 19 13.270 1.922 0.268 0.675 0.944 0.444 CB 1.156 19 residues pruned to eliminate duplicates Z: 12 11.134 1.971 0.548 0.745 0.818 0.545 CB 1.080 12 residues pruned to eliminate duplicates Z: 20 12.548 1.864 0.440 0.534 0.947 0.316 CB 1.095 19 residues pruned to eliminate duplicates Z: 9 4.872 1.701 0.319 0.368 0.750 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 17 9.416 1.942 0.187 0.600 0.875 0.500 CB 1.061 17 residues pruned to eliminate duplicates Z: 20 12.677 1.893 0.444 0.600 0.895 0.421 CB 1.081 19 residues pruned to eliminate duplicates Z: 10 4.548 1.617 0.375 0.631 0.778 0.333 CB 0.776 10 residues pruned to eliminate duplicates Z: 13 4.981 1.633 0.245 0.431 0.750 0.250 CB 1.013 13 residues pruned to eliminate duplicates Z: 9 8.550 1.886 0.367 0.459 0.875 0.125 CB 1.397 8 residues pruned to eliminate duplicates Z: 11 6.088 1.601 0.438 0.525 0.800 0.300 CB 1.020 11 residues pruned to eliminate duplicates Z: 7 5.084 1.799 0.067 0.340 1.000 0.167 CB 1.287 7 residues pruned to eliminate duplicates Z: 10 11.142 1.821 0.366 0.546 1.000 0.889 N 1.427 10 residues pruned to eliminate duplicates Z: 7 7.918 1.983 0.089 0.770 0.833 0.500 CB 1.414 7 residues pruned to eliminate duplicates Z: 10 9.337 1.878 0.441 0.414 0.778 0.444 O 1.619 10 residues pruned to eliminate duplicates Z: 13 8.100 1.927 0.327 0.453 0.667 0.500 N 1.439 13 residues pruned to eliminate duplicates Z: 11 6.586 1.754 0.099 0.615 0.800 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 14 14.548 2.015 0.283 0.717 0.923 0.769 CB 1.389 14 residues pruned to eliminate duplicates Z: 15 17.962 1.957 0.496 0.797 0.929 0.786 N 1.362 15 residues pruned to eliminate duplicates Z: 15 19.844 2.054 0.527 0.811 1.000 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 20 13.261 1.831 0.755 0.530 0.842 0.421 CB 1.091 20 residues pruned to eliminate duplicates Z: 18 21.837 2.000 0.574 0.726 0.941 0.588 CB 1.458 18 residues pruned to eliminate duplicates Z: 21 14.129 1.915 0.552 0.656 0.800 0.500 CB 1.149 21 residues pruned to eliminate duplicates Z: 19 20.427 1.940 0.540 0.881 0.889 0.722 CB 1.312 19 residues pruned to eliminate duplicates Z: 21 24.755 1.908 0.611 0.807 1.000 0.600 CB 1.378 21 residues pruned to eliminate duplicates Z: 17 18.540 1.900 0.607 0.747 0.938 0.562 N 1.298 17 residues pruned to eliminate duplicates Z: 18 19.037 1.935 0.476 0.692 0.824 0.647 CB 1.647 18 residues pruned to eliminate duplicates Z: 20 21.254 1.958 0.824 0.822 0.842 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 11 10.463 1.834 0.761 0.614 0.800 0.500 N 1.150 11 residues pruned to eliminate duplicates Z: 20 21.449 1.946 0.570 0.689 0.895 0.842 N 1.515 20 residues pruned to eliminate duplicates Z: 7 13.088 2.015 0.793 0.849 0.833 0.833 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 6.718 1.825 0.273 0.855 0.875 0.750 CB 0.862 9 residues pruned to eliminate duplicates Z: 8 5.644 1.633 0.422 0.559 0.857 0.429 N 1.011 8 residues pruned to eliminate duplicates Z: 7 5.960 1.747 0.183 0.605 1.000 0.333 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 9.435 1.752 0.247 0.730 1.000 0.857 N 1.326 Z: 7 8.514 1.661 0.521 0.764 1.000 0.667 N 1.088 7 residues pruned to eliminate duplicates Z: 16 6.667 1.448 0.434 0.462 0.867 0.600 N 0.995 Z: 8 11.701 1.618 0.665 0.762 1.000 0.714 O 1.301 23 residues pruned to eliminate duplicates Z: 8 10.215 1.739 0.532 0.798 0.857 0.571 CB 1.302 28 residues pruned to eliminate duplicates Z: 7 11.985 2.073 0.593 0.810 0.833 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 15 35.605 2.213 0.785 0.866 1.000 1.000 N 1.763 15 residues pruned to eliminate duplicates Z: 17 18.682 2.056 0.452 0.723 0.875 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 16 21.039 2.016 0.441 0.839 1.000 0.733 CB 1.396 16 residues pruned to eliminate duplicates Z: 19 24.263 2.038 0.710 0.697 0.944 0.667 CB 1.452 19 residues pruned to eliminate duplicates Z: 14 33.338 2.195 0.763 0.840 1.000 0.846 CB 1.783 14 residues pruned to eliminate duplicates Z: 14 19.672 1.910 0.996 0.700 0.846 0.615 N 1.410 14 residues pruned to eliminate duplicates Z: 8 12.884 2.104 1.073 0.706 0.714 0.571 N 1.297 8 residues pruned to eliminate duplicates Z: 9 16.056 2.106 0.665 0.699 0.875 0.250 N 1.542 9 residues pruned to eliminate duplicates Z: 11 7.026 1.973 0.865 0.543 0.600 0.600 N 0.965 11 residues pruned to eliminate duplicates Z: 18 15.010 1.866 0.800 0.405 0.765 0.471 N 1.566 18 residues pruned to eliminate duplicates Z: 16 24.799 2.021 0.992 0.767 0.867 0.733 N 1.449 14 residues pruned to eliminate duplicates Z: 21 35.635 2.140 0.846 0.808 0.900 0.600 CB 1.714 21 residues pruned to eliminate duplicates Z: 23 35.323 2.054 0.877 0.865 0.955 0.727 CB 1.500 22 residues pruned to eliminate duplicates Z: 23 30.023 1.996 0.684 0.878 0.955 0.636 CB 1.448 23 residues pruned to eliminate duplicates Z: 18 23.716 1.981 0.892 0.699 0.882 0.647 CB 1.450 18 residues pruned to eliminate duplicates Z: 20 14.154 1.863 0.618 0.518 0.737 0.368 CB 1.437 20 residues pruned to eliminate duplicates Z: 8 9.237 1.843 0.305 0.610 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 16 12.825 1.983 0.634 0.380 0.800 0.333 N 1.453 16 residues pruned to eliminate duplicates Z: 16 17.952 1.890 0.733 0.703 0.733 0.600 O 1.603 16 residues pruned to eliminate duplicates Z: 19 16.732 2.166 0.444 0.526 0.778 0.500 CB 1.580 19 residues pruned to eliminate duplicates Z: 10 9.455 2.050 0.667 0.377 0.778 0.222 CB 1.352 Z: 6 8.169 2.047 0.428 0.719 0.800 0.600 N 1.282 14 residues pruned to eliminate duplicates Z: 6 10.540 1.866 0.398 0.779 1.000 1.000 N 1.413 6 residues pruned to eliminate duplicates Z: 14 7.920 1.782 0.680 0.403 0.692 0.462 N 1.174 20 residues pruned to eliminate duplicates Z: 10 10.940 1.987 0.477 0.596 0.889 0.556 N 1.276 10 residues pruned to eliminate duplicates Z: 9 6.622 1.937 0.221 0.583 0.750 0.375 N 1.219 9 residues pruned to eliminate duplicates Z: 11 7.956 1.888 0.543 0.271 0.800 0.500 CB 1.400 8 residues pruned to eliminate duplicates Z: 15 17.274 1.919 0.689 0.650 0.857 0.714 CB 1.445 15 residues pruned to eliminate duplicates Z: 8 5.942 1.763 0.363 0.357 0.857 0.286 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 8.027 1.816 0.404 0.390 1.000 0.167 CA 1.444 8 residues pruned to eliminate duplicates Z: 12 14.806 2.030 0.360 0.809 1.000 0.818 CB 1.236 12 residues pruned to eliminate duplicates Z: 10 17.354 2.041 0.862 0.779 0.889 0.889 CB 1.339 10 residues pruned to eliminate duplicates Z: 12 22.245 2.173 0.897 0.744 0.909 0.727 CB 1.439 15 residues pruned to eliminate duplicates Z: 15 14.388 1.923 0.606 0.722 0.857 0.643 CB 1.189 15 residues pruned to eliminate duplicates Z: 20 17.015 1.986 0.688 0.522 0.947 0.579 CB 1.203 16 residues pruned to eliminate duplicates Z: 11 18.725 2.150 0.535 0.777 0.900 0.900 CB 1.561 11 residues pruned to eliminate duplicates Z: 13 17.697 2.012 0.967 0.619 1.000 0.583 CB 1.154 15 residues pruned to eliminate duplicates Z: 13 16.273 2.056 0.641 0.662 0.917 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 14 20.152 2.205 0.714 0.621 1.000 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 17 17.620 2.151 0.946 0.599 1.000 0.500 CB 0.957 21 residues pruned to eliminate duplicates Z: 31 15.871 1.923 0.647 0.495 0.900 0.600 CB 1.021 26 residues pruned to eliminate duplicates Z: 19 19.982 2.036 0.670 0.547 0.944 0.611 CB 1.400 20 residues pruned to eliminate duplicates Z: 20 14.467 1.965 0.791 0.570 0.947 0.526 CB 0.931 20 residues pruned to eliminate duplicates Z: 16 11.007 1.923 0.702 0.469 0.867 0.467 CB 1.034 16 residues pruned to eliminate duplicates Z: 14 8.515 2.081 0.484 0.517 0.846 0.769 CB 0.888 14 residues pruned to eliminate duplicates Z: 8 3.960 1.835 0.342 0.339 0.857 0.857 CB 0.845 8 residues pruned to eliminate duplicates Z: 22 12.265 1.947 0.759 0.422 0.857 0.381 CB 0.989 22 residues pruned to eliminate duplicates Z: 16 6.917 2.009 0.352 0.470 0.800 0.600 CB 0.847 16 residues pruned to eliminate duplicates Z: 30 13.799 2.040 0.439 0.482 0.793 0.586 CB 1.120 35 residues pruned to eliminate duplicates Z: 6 6.506 1.708 0.953 0.310 0.800 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 13 17.175 2.113 0.708 0.479 0.917 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 11 16.617 2.171 0.535 0.566 0.900 0.700 CB 1.643 11 residues pruned to eliminate duplicates Z: 13 13.171 2.148 0.595 0.471 0.833 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 11 15.329 2.162 0.857 0.502 0.800 0.700 CB 1.507 11 residues pruned to eliminate duplicates Z: 13 18.041 2.111 0.589 0.609 0.917 0.750 CB 1.526 13 residues pruned to eliminate duplicates Z: 13 16.555 2.155 0.425 0.660 0.917 0.833 CB 1.464 13 residues pruned to eliminate duplicates Z: 13 19.028 2.120 0.713 0.562 0.917 0.583 CB 1.554 13 residues pruned to eliminate duplicates Z: 12 21.576 2.226 0.676 0.719 1.000 0.818 CB 1.431 12 residues pruned to eliminate duplicates Z: 14 9.978 2.040 0.412 0.468 0.769 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 15 16.552 2.042 0.560 0.610 0.857 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 7 5.478 1.652 0.654 0.556 0.833 0.667 N 0.930 6 residues pruned to eliminate duplicates Z: 13 18.542 1.821 0.690 0.774 1.000 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 4.792 1.760 0.210 0.317 0.714 0.000 O 1.458 7 residues pruned to eliminate duplicates Z: 10 9.068 1.698 0.223 0.863 1.000 0.889 N 1.068 10 residues pruned to eliminate duplicates Z: 9 5.819 1.701 0.343 0.590 0.625 0.250 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 8.730 1.708 0.249 0.803 1.000 0.556 N 1.047 11 residues pruned to eliminate duplicates Z: 10 8.011 1.683 0.268 0.750 0.889 0.667 N 1.127 10 residues pruned to eliminate duplicates Z: 16 11.659 1.750 0.615 0.507 0.867 0.400 CB 1.220 15 residues pruned to eliminate duplicates Z: 7 6.696 1.457 0.832 0.789 0.833 0.833 N 0.953 7 residues pruned to eliminate duplicates Z: 14 7.341 1.775 0.443 0.452 0.615 0.231 CB 1.356 14 residues pruned to eliminate duplicates Z: 8 3.658 1.704 0.605 0.389 0.857 0.429 CB 0.663 8 residues pruned to eliminate duplicates Z: 15 9.669 1.675 0.455 0.489 0.786 0.429 CB 1.365 15 residues pruned to eliminate duplicates Z: 13 7.502 1.869 0.343 0.497 0.833 0.333 CB 1.038 13 residues pruned to eliminate duplicates Z: 13 9.632 1.927 0.200 0.570 0.917 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 7.704 1.781 0.412 0.568 0.800 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 15 8.691 1.855 0.332 0.536 0.857 0.643 CB 1.059 15 residues pruned to eliminate duplicates Z: 15 7.733 1.831 0.155 0.555 0.929 0.500 CB 0.998 15 residues pruned to eliminate duplicates Z: 27 16.751 1.817 0.638 0.608 0.885 0.423 CB 1.126 26 residues pruned to eliminate duplicates Z: 10 5.827 1.823 0.470 0.851 0.889 0.556 CB 0.604 10 residues pruned to eliminate duplicates Z: 24 13.515 1.842 0.446 0.589 0.913 0.609 CB 1.064 24 residues pruned to eliminate duplicates Z: 20 11.858 1.862 0.386 0.519 0.842 0.474 CB 1.229 20 residues pruned to eliminate duplicates Z: 17 4.912 1.730 0.666 0.208 0.625 0.312 CB 0.963 17 residues pruned to eliminate duplicates Z: 6 6.252 2.013 0.655 0.221 0.800 0.400 N 1.455 7 residues pruned to eliminate duplicates Z: 9 8.713 1.506 0.505 0.672 1.000 0.750 CB 1.160 11 residues pruned to eliminate duplicates Z: 9 8.639 1.513 0.494 0.607 1.000 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 7 7.597 1.524 0.528 0.501 1.000 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 7.753 1.549 0.520 0.541 1.000 0.429 N 1.195 8 residues pruned to eliminate duplicates Z: 9 8.538 1.514 0.642 0.531 1.000 0.250 CB 1.178 9 residues pruned to eliminate duplicates Z: 7 5.329 1.665 0.639 0.404 0.667 0.333 N 1.322 7 residues pruned to eliminate duplicates Z: 6 6.523 1.678 0.649 0.503 0.800 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 5.234 1.686 0.025 0.789 1.000 1.000 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 6.050 1.658 0.219 0.605 1.000 0.800 O 1.212 6 residues pruned to eliminate duplicates Z: 6 8.481 1.725 0.458 0.750 1.000 0.400 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 7.183 1.705 0.068 0.877 1.000 1.000 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 5.609 1.765 0.132 0.673 1.000 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 6.942 1.725 0.171 0.654 1.000 0.667 N 1.216 7 residues pruned to eliminate duplicates 397 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 7 D: 13 E: 8 F: 6 G: 9 H: 7 I: 25 J: 8 K: 9 L: 10 M: 12 N: 15 O: 8 P: 7 Q: 30 R: 28 S: 8 T: 22 U: 22 V: 9 W: 23 X: 8 Y: 40 Z: 26 Z: 10 Z: 8 CC for partial structure against native data = 21.12 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.546, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.703, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.704, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.701, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3314 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 711 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.864 2.048 0.297 0.443 0.714 0.571 CB 1.451 B: 12 17.786 2.279 0.235 0.748 0.909 0.636 CB 1.679 C: 15 33.380 2.097 0.673 0.869 1.000 0.857 CB 1.857 D: 6 5.018 1.783 -0.109 0.877 0.800 0.800 N 1.283 6 residues pruned to eliminate duplicates E: 8 13.719 2.270 0.537 0.596 1.000 0.429 CB 1.355 F: 14 13.532 2.026 0.568 0.782 0.846 0.692 CB 1.089 G: 6 6.647 2.122 0.426 0.796 1.000 1.000 CB 0.758 H: 20 10.847 2.025 0.492 0.493 0.789 0.526 CB 1.051 19 residues pruned to eliminate duplicates I: 15 9.198 1.851 0.266 0.580 0.714 0.429 CB 1.359 J: 12 11.538 1.654 0.739 0.459 0.909 0.545 N 1.387 K: 12 8.988 1.923 0.758 0.310 0.818 0.545 CB 1.210 L: 17 9.841 1.775 0.557 0.322 0.812 0.375 CB 1.333 16 residues pruned to eliminate duplicates M: 7 15.003 2.143 0.781 0.637 1.000 0.833 CB 1.411 N: 16 29.325 2.016 0.696 0.889 1.000 0.800 CB 1.594 16 residues pruned to eliminate duplicates O: 14 26.607 2.028 0.877 0.861 0.923 0.615 N 1.544 9 residues pruned to eliminate duplicates P: 19 26.908 2.087 0.463 0.851 0.889 0.722 CB 1.729 19 residues pruned to eliminate duplicates Q: 11 14.188 1.881 0.392 0.896 0.900 0.900 N 1.364 R: 8 6.149 1.851 0.449 0.459 0.714 0.571 CB 1.265 8 residues pruned to eliminate duplicates S: 10 5.017 1.909 0.134 0.360 0.667 0.222 N 1.348 T: 12 11.810 1.931 0.229 0.871 1.000 0.727 CB 1.094 U: 13 16.849 2.087 0.625 0.720 0.917 0.667 CB 1.282 13 residues pruned to eliminate duplicates V: 8 7.969 1.730 0.827 0.713 0.857 0.429 N 0.916 W: 7 3.409 1.558 0.251 0.487 0.833 0.333 CB 0.868 X: 15 9.218 1.835 0.587 0.409 0.714 0.429 CB 1.303 13 residues pruned to eliminate duplicates Y: 12 13.578 1.934 0.423 0.849 0.909 0.818 CB 1.213 11 residues pruned to eliminate duplicates Z: 11 7.982 1.989 0.610 0.446 0.800 0.600 CB 1.042 Z: 11 12.245 1.853 0.657 0.773 0.800 0.600 N 1.239 7 residues pruned to eliminate duplicates Z: 10 5.352 1.941 0.070 0.550 0.889 0.778 CB 0.921 12 residues pruned to eliminate duplicates Z: 7 4.630 1.932 -0.187 0.595 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates Z: 17 30.523 2.063 0.742 0.888 0.938 0.812 CB 1.632 17 residues pruned to eliminate duplicates Z: 22 19.791 1.883 0.265 0.870 0.905 0.714 CB 1.463 11 residues pruned to eliminate duplicates Z: 26 17.839 2.104 0.393 0.533 0.840 0.480 CB 1.402 18 residues pruned to eliminate duplicates Z: 17 27.866 2.015 0.628 0.926 0.938 0.750 CB 1.588 17 residues pruned to eliminate duplicates Z: 12 7.068 1.914 0.471 0.388 0.909 0.455 CB 0.937 12 residues pruned to eliminate duplicates Z: 10 18.189 1.956 0.375 0.848 1.000 0.778 CB 1.672 10 residues pruned to eliminate duplicates Z: 13 11.465 1.795 0.566 0.506 0.833 0.417 CB 1.405 13 residues pruned to eliminate duplicates Z: 28 10.984 1.857 0.204 0.381 0.815 0.556 CB 1.316 18 residues pruned to eliminate duplicates Z: 13 7.742 1.776 0.267 0.497 0.833 0.583 CB 1.196 24 residues pruned to eliminate duplicates Z: 19 7.694 1.668 0.614 0.305 0.778 0.444 CB 1.075 19 residues pruned to eliminate duplicates Z: 15 11.338 1.853 0.447 0.742 0.929 0.571 CB 0.980 Z: 7 3.156 1.685 0.202 0.810 0.833 0.667 CB 0.583 Z: 24 14.732 2.151 0.352 0.466 0.957 0.522 CB 1.143 22 residues pruned to eliminate duplicates Z: 12 8.795 1.787 0.241 0.822 0.909 0.636 CB 0.995 11 residues pruned to eliminate duplicates Z: 11 9.839 1.984 0.280 0.838 0.900 0.700 CB 1.018 12 residues pruned to eliminate duplicates Z: 23 35.051 2.065 0.751 0.851 0.909 0.864 CB 1.682 20 residues pruned to eliminate duplicates 6 1.827 1.686 0.513 0.318 0.600 0.400 CB 0.653 ? Z: 19 30.127 2.041 0.607 0.897 1.000 0.889 CB 1.549 19 residues pruned to eliminate duplicates Z: 20 7.466 1.793 0.217 0.395 0.789 0.526 CB 1.111 20 residues pruned to eliminate duplicates Z: 10 8.219 1.771 0.513 0.607 1.000 0.444 CB 0.923 Z: 8 8.677 1.816 0.466 0.688 0.857 0.571 CB 1.210 Z: 18 10.098 1.795 0.547 0.459 0.706 0.471 CB 1.303 14 residues pruned to eliminate duplicates Z: 7 15.369 1.912 0.586 0.854 1.000 0.833 CB 1.529 Z: 12 15.344 1.990 0.393 0.869 0.909 0.727 CB 1.341 12 residues pruned to eliminate duplicates Z: 23 27.421 2.011 0.430 0.863 1.000 0.818 CB 1.492 23 residues pruned to eliminate duplicates Z: 7 5.291 1.933 -0.013 0.382 1.000 0.667 CB 1.284 Z: 8 7.225 1.637 0.386 0.524 0.857 0.286 CB 1.371 Z: 7 4.211 2.003 0.361 0.373 0.500 0.500 CB 1.445 7 residues pruned to eliminate duplicates Z: 19 29.168 1.990 0.707 0.919 0.889 0.722 CB 1.605 19 residues pruned to eliminate duplicates Z: 11 6.689 1.571 0.555 0.782 0.800 0.600 CB 0.844 Z: 21 19.787 1.760 0.843 0.892 0.850 0.500 CB 1.153 21 residues pruned to eliminate duplicates Z: 14 6.901 1.775 0.125 0.517 0.846 0.692 CB 1.114 8 residues pruned to eliminate duplicates Z: 15 13.478 1.835 0.522 0.763 1.000 0.500 CB 1.021 15 residues pruned to eliminate duplicates Z: 6 8.709 1.777 0.176 0.786 1.000 1.000 CB 1.449 6 residues pruned to eliminate duplicates Z: 12 8.153 2.027 0.874 0.517 0.909 0.636 CB 0.700 Z: 19 25.463 2.059 0.249 0.911 0.944 0.889 CB 1.752 19 residues pruned to eliminate duplicates Z: 16 10.719 2.015 0.172 0.530 0.933 0.667 CB 1.218 18 residues pruned to eliminate duplicates Z: 14 11.218 1.930 0.138 0.746 0.923 0.615 CB 1.231 14 residues pruned to eliminate duplicates Z: 19 10.744 1.848 0.109 0.553 0.944 0.333 CB 1.242 19 residues pruned to eliminate duplicates Z: 7 10.187 1.836 0.799 0.733 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 2.797 1.590 0.007 0.447 0.700 0.400 CB 0.834 Z: 17 16.827 1.809 0.387 0.870 0.875 0.625 CB 1.399 17 residues pruned to eliminate duplicates Z: 14 11.147 1.751 0.236 0.815 0.846 0.692 CB 1.284 13 residues pruned to eliminate duplicates Z: 8 4.580 1.886 0.285 0.354 0.714 0.571 CB 1.171 Z: 7 7.777 1.793 0.550 0.544 0.833 0.500 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 3.690 1.736 0.332 0.484 0.667 0.500 CB 0.993 Z: 21 11.904 1.843 0.279 0.575 0.850 0.550 CB 1.235 21 residues pruned to eliminate duplicates Z: 13 11.880 1.827 0.339 0.854 0.917 0.750 CB 1.129 13 residues pruned to eliminate duplicates 6 1.297 1.913 -0.373 0.143 0.800 0.400 CB 0.940 ? Z: 10 7.994 1.777 0.395 0.795 1.000 0.778 CB 0.830 10 residues pruned to eliminate duplicates Z: 12 14.151 2.074 0.442 0.847 0.909 0.818 CB 1.165 12 residues pruned to eliminate duplicates Z: 8 7.239 1.399 0.582 0.756 1.000 0.429 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 2.727 1.589 0.308 0.410 0.500 0.500 CB 1.178 Z: 22 19.504 2.166 0.650 0.601 0.905 0.571 CB 1.196 24 residues pruned to eliminate duplicates Z: 23 9.585 1.933 0.338 0.451 0.864 0.455 CB 0.962 23 residues pruned to eliminate duplicates Z: 17 14.702 1.920 0.168 0.861 1.000 0.750 CB 1.205 17 residues pruned to eliminate duplicates Z: 7 4.748 1.460 0.610 0.704 0.667 0.333 CB 1.027 Z: 8 6.498 1.582 0.434 0.570 0.857 0.571 C 1.182 Z: 7 4.404 1.527 0.560 0.649 0.833 0.667 CB 0.788 Z: 6 3.186 1.360 0.819 0.299 1.000 0.800 N 0.721 Z: 20 13.133 1.890 0.119 0.621 0.947 0.526 CB 1.341 20 residues pruned to eliminate duplicates Z: 15 28.482 2.035 0.774 0.874 1.000 0.786 CB 1.535 15 residues pruned to eliminate duplicates Z: 16 10.437 1.764 0.403 0.626 0.933 0.600 CB 1.037 16 residues pruned to eliminate duplicates Z: 9 2.169 1.749 0.039 0.392 0.750 0.625 CB 0.630 Z: 11 12.070 1.930 0.306 0.778 1.000 0.700 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 2.476 1.630 0.802 0.426 0.600 0.600 N 0.679 Z: 9 3.525 1.954 0.106 0.848 1.000 0.875 CB 0.428 Z: 9 9.942 1.834 0.477 0.694 1.000 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 2.895 1.726 0.209 0.271 0.667 0.500 CB 1.102 5 residues pruned to eliminate duplicates 9 1.846 1.640 0.147 0.195 0.750 0.500 CB 0.666 ? Z: 16 24.063 1.982 0.431 0.885 0.933 0.867 CB 1.694 16 residues pruned to eliminate duplicates Z: 13 9.899 1.916 0.657 0.806 0.917 0.667 CB 0.751 13 residues pruned to eliminate duplicates Z: 12 11.663 1.769 0.748 0.717 0.818 0.455 CB 1.143 12 residues pruned to eliminate duplicates Z: 6 7.538 1.532 0.659 0.802 1.000 0.600 N 1.019 Z: 6 4.373 1.775 0.350 0.498 0.600 0.400 CB 1.364 Z: 7 6.567 1.917 0.442 0.611 0.667 0.333 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 12.056 1.958 0.701 0.677 0.857 0.429 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 2.887 1.757 0.228 0.308 0.714 0.429 CB 0.876 Z: 6 2.316 1.932 0.232 0.302 0.400 0.400 CB 1.357 6 residues pruned to eliminate duplicates Z: 6 4.622 1.554 0.976 0.407 0.800 0.200 N 0.927 Z: 13 9.320 1.796 0.402 0.744 1.000 0.750 CB 0.859 13 residues pruned to eliminate duplicates Z: 22 23.601 1.786 0.867 0.873 1.000 0.524 CB 1.125 27 residues pruned to eliminate duplicates Z: 15 15.245 1.905 0.305 0.891 0.857 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 9 5.334 1.834 0.251 0.631 1.000 0.625 CB 0.726 9 residues pruned to eliminate duplicates Z: 8 7.330 1.885 0.482 0.464 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 6 4.962 1.667 0.374 0.466 0.800 0.800 N 1.254 Z: 10 9.961 1.932 0.189 0.842 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 7 3.041 1.509 0.308 0.273 0.667 0.333 CA 1.220 Z: 6 3.612 1.536 0.123 0.337 0.800 0.400 N 1.399 Z: 7 3.885 1.568 0.456 0.392 0.833 0.667 N 0.934 Z: 8 2.588 1.553 0.477 0.286 0.714 0.429 CB 0.760 Z: 16 8.176 1.784 0.570 0.313 0.800 0.267 CB 1.159 12 residues pruned to eliminate duplicates Z: 13 13.884 1.996 0.376 0.792 0.917 0.833 CB 1.232 13 residues pruned to eliminate duplicates Z: 9 5.838 1.644 0.358 0.408 0.875 0.250 CB 1.164 10 residues pruned to eliminate duplicates Z: 16 10.146 1.567 0.594 0.724 0.867 0.400 CB 0.989 12 residues pruned to eliminate duplicates Z: 8 9.643 1.790 0.324 0.677 1.000 0.571 CB 1.307 Z: 20 22.884 1.874 0.509 0.854 1.000 0.737 CB 1.371 20 residues pruned to eliminate duplicates Z: 7 4.653 1.840 0.680 0.713 1.000 0.667 CB 0.507 7 residues pruned to eliminate duplicates Z: 21 33.246 2.061 0.836 0.882 0.900 0.600 N 1.579 21 residues pruned to eliminate duplicates Z: 6 3.334 1.432 0.767 0.803 0.600 0.600 CB 0.754 Z: 7 3.906 1.597 -0.007 0.571 0.833 0.333 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 14.284 1.771 0.667 0.841 1.000 0.286 CB 1.364 8 residues pruned to eliminate duplicates Z: 17 13.045 1.801 0.531 0.725 0.875 0.562 CB 1.104 15 residues pruned to eliminate duplicates Z: 12 17.268 2.000 0.440 0.903 0.909 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 6 8.814 1.735 0.925 0.665 0.800 0.600 N 1.267 6 residues pruned to eliminate duplicates Z: 16 4.253 1.537 0.277 0.249 0.667 0.267 CB 1.120 Z: 9 6.384 1.726 0.302 0.569 0.875 0.625 O 1.073 Z: 15 3.912 1.816 0.523 0.190 0.571 0.214 CB 0.960 Z: 6 9.528 1.715 0.490 0.884 1.000 1.000 CB 1.205 Z: 8 7.659 1.781 0.208 0.614 0.857 0.714 CB 1.409 Z: 7 3.834 1.348 0.347 0.482 0.833 0.500 C 1.053 6 1.328 1.650 0.264 0.312 0.400 0.400 CB 0.877 ? Z: 7 7.279 1.694 0.165 0.837 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates 6 1.306 1.343 0.486 0.299 0.800 0.600 N 0.457 ? Z: 9 4.238 1.583 0.680 0.424 0.625 0.375 CB 0.976 Z: 10 5.447 1.691 0.179 0.641 0.778 0.556 CB 1.026 Z: 6 2.730 1.669 -0.008 0.227 0.800 0.600 CB 1.267 Z: 10 9.202 1.849 0.486 0.458 0.889 0.444 CB 1.310 Z: 10 3.176 1.677 0.126 0.237 0.667 0.333 CB 1.140 Z: 9 6.239 1.405 0.347 0.697 0.875 0.750 N 1.113 7 residues pruned to eliminate duplicates Z: 6 6.074 1.813 -0.258 0.756 1.000 1.000 N 1.607 Z: 6 2.626 1.366 0.036 0.470 0.800 0.400 CB 1.070 Z: 23 23.942 1.783 0.682 0.795 0.955 0.727 N 1.377 26 residues pruned to eliminate duplicates Z: 7 6.085 1.784 0.481 0.505 0.833 0.500 CB 1.123 6 residues pruned to eliminate duplicates Z: 9 4.621 1.438 0.241 0.777 0.750 0.375 N 0.955 9 residues pruned to eliminate duplicates Z: 7 4.076 1.545 0.056 0.684 0.833 0.667 O 1.034 5 residues pruned to eliminate duplicates Z: 18 19.499 1.903 0.491 0.698 0.882 0.824 N 1.577 18 residues pruned to eliminate duplicates Z: 12 14.454 1.863 0.701 0.813 0.818 0.727 CA 1.280 12 residues pruned to eliminate duplicates Z: 7 2.996 1.619 0.700 0.278 0.500 0.500 CB 1.142 7 residues pruned to eliminate duplicates Z: 7 3.550 1.424 0.141 0.557 1.000 0.333 CB 0.844 Z: 10 2.565 1.482 0.106 0.279 0.778 0.667 CB 0.861 Z: 9 6.941 1.537 1.238 0.696 0.750 0.375 N 0.795 Z: 12 7.390 1.592 0.227 0.798 0.727 0.455 CB 1.208 12 residues pruned to eliminate duplicates Z: 25 12.107 1.994 0.432 0.479 0.917 0.500 CB 0.964 37 residues pruned to eliminate duplicates Z: 11 11.308 1.915 0.246 0.769 0.900 0.400 CB 1.312 11 residues pruned to eliminate duplicates Z: 9 7.266 1.649 0.194 0.778 0.875 0.500 CB 1.166 10 residues pruned to eliminate duplicates Z: 10 2.509 1.447 0.336 0.315 0.556 0.222 CB 0.955 Z: 12 9.881 1.797 0.312 0.602 0.818 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 3.508 1.307 0.675 0.460 0.833 0.500 CB 0.817 Z: 10 4.656 1.696 0.012 0.471 0.889 0.444 CB 1.048 10 residues pruned to eliminate duplicates Z: 17 12.191 1.692 0.605 0.778 0.875 0.438 CB 1.004 14 residues pruned to eliminate duplicates Z: 16 9.698 1.688 0.898 0.536 0.800 0.600 CB 0.943 16 residues pruned to eliminate duplicates Z: 6 2.935 1.227 0.328 0.706 1.000 1.000 O 0.668 Z: 10 5.357 1.658 0.334 0.896 1.000 0.778 CB 0.578 10 residues pruned to eliminate duplicates Z: 7 5.953 1.730 0.369 0.680 0.833 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 19 13.100 1.857 0.513 0.424 0.833 0.389 CB 1.427 19 residues pruned to eliminate duplicates Z: 8 4.534 1.539 0.389 0.432 0.857 0.429 CB 1.003 5 residues pruned to eliminate duplicates Z: 11 4.153 1.467 0.123 0.441 0.900 0.300 CB 0.941 Z: 14 14.137 2.144 0.495 0.576 0.846 0.538 CB 1.344 14 residues pruned to eliminate duplicates Z: 10 8.541 1.851 0.226 0.525 0.889 0.444 N 1.376 8 residues pruned to eliminate duplicates Z: 7 2.492 1.657 0.098 0.409 0.833 0.500 CB 0.739 Z: 9 3.323 1.137 0.712 0.549 0.750 0.375 N 0.767 Z: 9 8.546 1.755 0.110 0.758 1.000 0.625 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 4.156 1.591 0.132 0.762 1.000 0.800 CB 0.817 6 residues pruned to eliminate duplicates Z: 9 10.445 1.549 0.604 0.762 1.000 0.750 CB 1.178 Z: 12 4.297 1.882 0.098 0.373 0.818 0.364 CB 0.877 12 residues pruned to eliminate duplicates Z: 13 4.460 1.507 0.262 0.417 0.750 0.500 CB 0.984 Z: 13 9.215 1.493 0.569 0.871 0.917 0.500 CB 0.904 Z: 7 5.261 1.642 0.511 0.520 0.833 0.667 CB 1.018 Z: 6 3.943 1.642 0.767 0.256 0.600 0.200 CB 1.340 Z: 6 2.128 1.695 -0.276 0.410 1.000 0.400 N 0.852 Z: 6 2.277 1.241 0.525 0.276 1.000 0.600 N 0.694 Z: 8 2.624 1.479 0.139 0.756 0.714 0.571 O 0.656 Z: 7 8.689 1.631 0.399 0.770 1.000 0.667 CB 1.224 Z: 10 5.151 1.517 0.168 0.608 0.778 0.667 N 1.124 10 residues pruned to eliminate duplicates Z: 7 4.800 1.649 0.147 0.445 0.833 0.333 CB 1.315 Z: 10 3.390 1.336 0.228 0.312 0.889 0.444 CB 0.955 6 1.807 1.432 -0.151 0.405 0.800 0.400 CB 0.918 ? Z: 18 8.160 1.675 0.353 0.393 0.824 0.412 CB 1.187 12 residues pruned to eliminate duplicates Z: 7 5.673 1.647 0.749 0.780 1.000 0.833 N 0.628 Z: 9 7.918 1.750 0.683 0.728 1.000 0.500 CB 0.774 6 residues pruned to eliminate duplicates Z: 7 2.969 1.179 0.182 0.740 1.000 0.500 N 0.701 Z: 6 4.796 1.285 0.830 0.445 0.800 0.400 N 1.207 Z: 13 5.050 1.618 0.484 0.500 0.917 0.417 CB 0.662 Z: 6 3.445 1.717 0.393 0.608 0.600 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 21 13.387 1.830 0.228 0.608 0.950 0.650 CB 1.265 21 residues pruned to eliminate duplicates Z: 6 2.404 1.486 0.585 0.398 0.600 0.400 CB 0.847 Z: 7 11.439 2.173 0.507 0.500 0.833 0.833 CA 1.711 8 residues pruned to eliminate duplicates Z: 6 4.129 1.672 0.332 0.307 0.800 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 17 10.108 1.590 0.600 0.676 0.875 0.500 N 0.966 13 residues pruned to eliminate duplicates Z: 6 2.046 1.407 0.731 0.656 0.800 0.800 C 0.406 Z: 6 2.193 1.444 1.023 0.320 0.600 0.600 CB 0.682 6 residues pruned to eliminate duplicates Z: 8 2.412 1.445 0.164 0.236 0.714 0.571 CB 1.031 6 1.790 1.385 0.577 0.385 0.600 0.400 CB 0.691 ? Z: 8 7.556 1.792 0.073 0.598 1.000 0.714 CB 1.352 23 residues pruned to eliminate duplicates 6 1.400 1.326 0.409 0.273 0.400 0.200 N 1.084 ? Z: 6 3.993 1.325 0.428 0.588 0.800 0.600 O 1.084 Z: 11 6.886 1.660 0.497 0.438 0.900 0.400 CB 1.038 4 residues pruned to eliminate duplicates Z: 7 3.510 1.512 0.842 0.272 0.833 0.167 N 0.800 Z: 15 12.035 1.918 0.606 0.562 0.786 0.571 CB 1.251 18 residues pruned to eliminate duplicates Z: 8 13.757 2.240 0.743 0.450 1.000 0.857 CB 1.403 6 residues pruned to eliminate duplicates Z: 8 9.925 1.802 0.496 0.649 0.857 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 9 5.574 1.489 0.217 0.686 0.875 0.625 CB 1.048 8 residues pruned to eliminate duplicates Z: 11 9.346 1.925 0.268 0.552 0.900 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 10 7.253 1.571 0.241 0.668 0.889 0.444 N 1.194 8 residues pruned to eliminate duplicates Z: 16 7.969 1.639 0.102 0.507 0.933 0.400 CB 1.212 13 residues pruned to eliminate duplicates 6 1.099 1.321 0.481 0.359 0.600 0.400 CB 0.488 ? Z: 8 3.951 1.461 0.643 0.466 0.714 0.571 N 0.902 8 residues pruned to eliminate duplicates Z: 9 3.717 1.276 0.689 0.335 0.875 0.625 N 0.834 Z: 11 14.411 2.034 0.425 0.857 0.900 0.800 CB 1.288 11 residues pruned to eliminate duplicates Z: 8 3.612 1.653 0.386 0.251 1.000 0.571 CB 0.793 Z: 9 13.141 1.673 0.879 0.834 1.000 0.750 N 1.108 9 residues pruned to eliminate duplicates 8 1.811 1.234 0.772 0.233 0.429 0.143 CA 0.996 ? Z: 13 8.062 1.696 0.844 0.385 0.833 0.667 CB 1.009 Z: 8 4.325 1.543 0.571 0.326 0.714 0.571 CA 1.143 10 1.865 1.257 0.498 0.205 0.556 0.333 CB 0.843 ? 9 1.396 1.549 0.186 0.448 0.750 0.625 CB 0.378 ? Z: 7 5.412 1.539 0.602 0.607 1.000 0.333 N 0.810 Z: 9 5.264 1.765 0.381 0.316 0.625 0.500 CB 1.498 8 residues pruned to eliminate duplicates Z: 7 7.142 1.607 0.356 0.633 1.000 0.833 CB 1.180 Z: 6 5.603 1.802 -0.010 0.811 1.000 1.000 CB 1.071 Z: 6 2.942 1.174 0.588 0.434 1.000 0.400 CB 0.755 Z: 12 6.403 1.572 0.256 0.396 1.000 0.545 CB 1.090 11 residues pruned to eliminate duplicates Z: 8 2.998 1.280 0.291 0.265 0.857 0.571 C 1.045 Z: 23 11.959 1.712 0.624 0.699 0.727 0.500 N 1.052 23 residues pruned to eliminate duplicates Z: 6 4.390 1.811 0.401 0.747 0.800 0.400 CB 0.776 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.640 1.852 0.378 0.404 0.833 0.667 CB 1.198 Z: 9 5.665 1.854 0.312 0.467 0.750 0.625 CB 1.136 10 residues pruned to eliminate duplicates Z: 13 7.570 1.832 0.116 0.398 0.917 0.417 CB 1.298 19 residues pruned to eliminate duplicates Z: 13 11.535 1.863 0.519 0.493 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 11 13.433 2.053 0.506 0.514 1.000 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 11.810 1.965 0.502 0.472 0.909 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 12.330 1.973 0.521 0.409 0.917 0.500 CB 1.423 13 residues pruned to eliminate duplicates Z: 8 9.347 1.917 0.627 0.645 1.000 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 9.044 1.843 0.585 0.643 0.857 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 15.186 2.065 0.941 0.750 1.000 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 8 5.704 1.740 0.409 0.306 0.857 0.429 CB 1.273 9 residues pruned to eliminate duplicates 7 1.595 1.172 0.570 0.191 0.833 0.333 O 0.614 ? Z: 6 3.191 1.491 0.065 0.432 0.800 0.400 CB 1.205 Z: 6 3.012 1.366 0.327 0.335 1.000 0.600 CA 0.890 6 residues pruned to eliminate duplicates Z: 9 8.042 1.630 0.649 0.644 0.875 0.750 CB 1.056 9 residues pruned to eliminate duplicates Z: 11 3.162 1.494 0.266 0.306 0.700 0.300 N 0.937 10 residues pruned to eliminate duplicates Z: 7 3.132 1.357 0.279 0.430 1.000 0.500 N 0.792 5 residues pruned to eliminate duplicates Z: 6 11.937 1.971 0.769 0.809 1.000 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 10 6.406 1.579 0.634 0.825 0.889 0.556 CB 0.703 10 residues pruned to eliminate duplicates Z: 9 6.037 1.725 0.475 0.543 0.750 0.500 N 1.073 9 residues pruned to eliminate duplicates Z: 7 7.314 1.822 0.391 0.748 0.833 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 12 11.948 2.080 0.420 0.544 1.000 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 13 8.709 1.917 0.483 0.491 0.750 0.500 CB 1.190 13 residues pruned to eliminate duplicates Z: 14 13.975 2.078 0.373 0.642 0.846 0.538 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 15.152 2.207 0.463 0.665 0.917 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 19 16.004 2.237 0.425 0.514 0.889 0.667 CB 1.313 19 residues pruned to eliminate duplicates Z: 26 19.074 2.150 0.404 0.522 0.880 0.520 CB 1.405 26 residues pruned to eliminate duplicates Z: 15 15.723 2.110 0.693 0.620 0.857 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 19 13.330 2.218 0.499 0.490 0.833 0.611 CB 1.145 18 residues pruned to eliminate duplicates Z: 8 13.845 1.933 0.829 0.825 1.000 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 26 19.268 2.130 0.517 0.527 0.880 0.600 CB 1.319 26 residues pruned to eliminate duplicates Z: 10 11.524 1.906 0.576 0.596 1.000 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 26 18.219 2.178 0.501 0.551 0.840 0.560 CB 1.263 26 residues pruned to eliminate duplicates Z: 18 19.106 2.323 0.406 0.447 0.941 0.412 CB 1.592 19 residues pruned to eliminate duplicates Z: 6 7.164 1.914 0.723 0.368 0.800 0.600 CA 1.399 6 residues pruned to eliminate duplicates Z: 6 3.394 1.803 0.102 0.299 0.800 0.400 CB 1.195 Z: 6 4.751 1.886 0.274 0.544 0.800 0.800 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 6.193 1.806 0.395 0.658 0.857 0.714 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 4.729 1.666 0.520 0.451 1.000 0.667 CA 0.802 7 residues pruned to eliminate duplicates Z: 11 5.896 1.779 0.415 0.257 0.800 0.300 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 9.477 1.394 0.912 0.791 1.000 0.667 N 1.124 Z: 10 7.186 1.655 0.259 0.616 0.778 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 8 9.167 1.802 0.383 0.690 1.000 0.571 CB 1.168 6 residues pruned to eliminate duplicates Z: 11 4.845 1.598 0.403 0.445 0.800 0.300 CB 0.904 11 residues pruned to eliminate duplicates Z: 8 5.858 1.721 0.541 0.537 0.714 0.429 CB 1.127 8 residues pruned to eliminate duplicates Z: 10 8.929 1.694 0.480 0.591 0.778 0.556 CA 1.398 10 residues pruned to eliminate duplicates Z: 7 5.630 1.722 0.734 0.402 0.667 0.333 N 1.279 7 residues pruned to eliminate duplicates Z: 6 3.157 1.848 0.032 0.492 0.600 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 5.063 1.565 0.907 0.466 0.800 0.400 N 0.982 5 residues pruned to eliminate duplicates Z: 9 6.866 1.534 0.496 0.795 0.875 0.625 CB 0.933 8 residues pruned to eliminate duplicates Z: 7 6.854 1.580 0.729 0.771 0.833 0.833 CB 0.967 7 residues pruned to eliminate duplicates Z: 10 5.609 1.478 0.805 0.442 0.889 0.556 CB 0.837 8 residues pruned to eliminate duplicates Z: 12 12.680 1.575 0.715 0.821 1.000 0.545 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 10.425 1.577 0.633 0.819 0.818 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 12 12.126 1.571 0.621 0.807 0.909 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 8 8.622 1.512 0.566 0.650 1.000 0.429 N 1.197 8 residues pruned to eliminate duplicates Z: 12 10.873 1.540 0.841 0.787 0.909 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 7 3.838 1.772 0.231 0.626 0.833 0.500 CB 0.766 7 residues pruned to eliminate duplicates Z: 15 12.347 1.797 0.706 0.554 0.929 0.429 CB 1.099 15 residues pruned to eliminate duplicates Z: 14 9.794 1.832 0.490 0.594 0.846 0.538 CB 1.074 14 residues pruned to eliminate duplicates Z: 14 12.815 1.839 0.570 0.623 1.000 0.615 CB 1.096 14 residues pruned to eliminate duplicates Z: 14 11.408 1.829 0.440 0.625 0.923 0.846 CB 1.156 14 residues pruned to eliminate duplicates Z: 13 12.322 1.882 0.516 0.611 0.917 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 12 9.705 1.759 0.911 0.797 0.909 0.545 CB 0.738 12 residues pruned to eliminate duplicates Z: 17 12.015 1.731 0.785 0.666 0.812 0.500 CB 1.026 16 residues pruned to eliminate duplicates Z: 14 23.732 1.917 0.844 0.875 1.000 0.769 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 22.969 1.865 0.888 0.848 1.000 0.800 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 21.693 1.921 0.932 0.826 0.923 0.846 CB 1.324 14 residues pruned to eliminate duplicates Z: 13 9.401 1.792 0.697 0.583 0.667 0.417 CB 1.237 13 residues pruned to eliminate duplicates Z: 16 19.149 1.861 0.765 0.795 1.000 0.667 CB 1.163 16 residues pruned to eliminate duplicates Z: 7 5.597 1.716 0.711 0.752 0.500 0.167 CB 1.244 5 residues pruned to eliminate duplicates Z: 9 7.302 1.566 0.776 0.656 0.750 0.250 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 6.371 1.681 0.748 0.787 0.667 0.167 CB 1.032 7 residues pruned to eliminate duplicates Z: 8 7.066 1.560 0.246 0.572 1.000 0.571 CA 1.282 Z: 6 9.877 1.713 0.467 0.787 1.000 0.600 N 1.366 6 residues pruned to eliminate duplicates Z: 7 6.500 1.617 0.355 0.634 0.833 0.333 N 1.282 7 residues pruned to eliminate duplicates Z: 9 7.040 1.572 0.138 0.624 1.000 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 4.672 1.740 0.169 0.739 0.833 0.833 CB 0.908 Z: 6 5.690 1.880 0.242 0.685 0.800 0.400 CB 1.149 Z: 6 5.148 2.230 0.254 0.390 0.600 0.200 N 1.542 12 residues pruned to eliminate duplicates Z: 7 8.204 2.249 0.451 0.469 0.667 0.000 N 1.589 7 residues pruned to eliminate duplicates Z: 8 3.836 2.019 0.246 0.175 0.714 0.286 N 1.195 8 residues pruned to eliminate duplicates Z: 9 4.225 1.942 0.320 0.116 0.625 0.375 N 1.513 9 residues pruned to eliminate duplicates Z: 18 6.070 1.852 0.401 0.200 0.588 0.353 CB 1.377 18 residues pruned to eliminate duplicates Z: 13 4.781 1.864 0.481 0.164 0.667 0.250 N 1.130 13 residues pruned to eliminate duplicates Z: 18 10.011 1.865 0.505 0.341 0.706 0.471 CB 1.457 18 residues pruned to eliminate duplicates Z: 15 9.905 1.754 0.547 0.515 0.857 0.500 CB 1.121 15 residues pruned to eliminate duplicates Z: 21 11.412 1.816 0.253 0.581 0.850 0.600 CB 1.221 21 residues pruned to eliminate duplicates Z: 11 7.180 1.798 0.641 0.401 0.700 0.300 CB 1.219 11 residues pruned to eliminate duplicates Z: 18 15.166 1.957 0.244 0.659 0.941 0.765 CB 1.386 20 residues pruned to eliminate duplicates Z: 7 7.078 1.782 0.464 0.438 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 20 16.851 1.878 0.534 0.558 0.895 0.421 CB 1.417 20 residues pruned to eliminate duplicates Z: 18 12.836 1.956 0.312 0.620 0.882 0.706 CB 1.227 18 residues pruned to eliminate duplicates Z: 18 13.884 1.846 0.234 0.635 1.000 0.588 CB 1.302 18 residues pruned to eliminate duplicates Z: 30 14.239 1.928 0.346 0.442 0.759 0.414 CB 1.425 30 residues pruned to eliminate duplicates Z: 16 11.014 2.010 0.156 0.563 0.933 0.533 CB 1.233 16 residues pruned to eliminate duplicates Z: 17 13.482 1.934 0.294 0.687 0.875 0.688 CB 1.298 17 residues pruned to eliminate duplicates Z: 17 9.476 1.950 0.259 0.454 0.812 0.500 CB 1.245 17 residues pruned to eliminate duplicates Z: 15 10.062 2.008 0.146 0.489 0.857 0.714 CB 1.378 14 residues pruned to eliminate duplicates Z: 9 5.208 1.617 0.565 0.604 0.750 0.250 CB 0.879 Z: 8 4.019 1.547 0.449 0.428 0.714 0.429 N 1.023 16 residues pruned to eliminate duplicates Z: 7 10.639 1.701 0.478 0.758 1.000 0.833 N 1.373 7 residues pruned to eliminate duplicates Z: 8 4.860 1.630 0.236 0.562 0.857 0.571 N 1.001 8 residues pruned to eliminate duplicates Z: 9 7.938 1.816 0.293 0.665 0.750 0.500 N 1.368 9 residues pruned to eliminate duplicates Z: 15 7.820 1.709 0.367 0.578 0.786 0.429 N 1.057 15 residues pruned to eliminate duplicates Z: 9 5.040 1.682 0.287 0.495 0.750 0.375 CB 1.102 Z: 17 8.746 1.694 0.332 0.443 0.875 0.375 CB 1.174 32 residues pruned to eliminate duplicates Z: 13 5.595 1.768 0.165 0.384 0.750 0.333 CB 1.181 13 residues pruned to eliminate duplicates Z: 15 8.173 1.750 0.174 0.587 0.786 0.500 N 1.246 15 residues pruned to eliminate duplicates Z: 12 3.926 1.607 0.546 0.543 0.818 0.364 N 0.558 12 residues pruned to eliminate duplicates Z: 11 4.979 1.689 0.421 0.532 0.900 0.500 N 0.706 11 residues pruned to eliminate duplicates Z: 18 10.126 1.690 0.353 0.601 0.882 0.353 N 1.105 18 residues pruned to eliminate duplicates Z: 11 9.597 1.803 0.212 0.607 0.900 0.600 N 1.394 11 residues pruned to eliminate duplicates Z: 9 9.684 1.733 0.698 0.647 1.000 0.500 N 1.015 9 residues pruned to eliminate duplicates Z: 18 11.050 1.794 0.431 0.592 0.824 0.471 CB 1.160 18 residues pruned to eliminate duplicates Z: 15 12.710 1.741 0.605 0.687 0.857 0.500 N 1.195 14 residues pruned to eliminate duplicates Z: 21 13.185 1.705 0.585 0.752 0.750 0.600 CB 1.162 21 residues pruned to eliminate duplicates Z: 15 14.070 1.686 0.533 0.666 0.929 0.643 N 1.343 14 residues pruned to eliminate duplicates Z: 13 11.282 1.601 0.794 0.693 0.750 0.417 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 12.716 1.815 0.396 0.742 1.000 0.222 CB 1.346 10 residues pruned to eliminate duplicates Z: 10 10.637 1.843 0.559 0.767 0.778 0.222 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 7.268 1.859 0.362 0.473 0.875 0.250 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 11.412 2.019 0.501 0.548 1.000 0.667 CB 1.467 7 residues pruned to eliminate duplicates Z: 9 7.285 1.747 0.604 0.405 0.875 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 12.160 1.791 0.788 0.648 0.875 0.625 N 1.336 9 residues pruned to eliminate duplicates Z: 9 7.581 1.781 0.932 0.473 0.625 0.250 N 1.281 9 residues pruned to eliminate duplicates Z: 8 5.516 1.874 0.746 0.616 0.429 0.143 CB 1.333 8 residues pruned to eliminate duplicates Z: 10 12.415 1.946 0.158 0.830 1.000 0.889 CB 1.381 10 residues pruned to eliminate duplicates Z: 13 12.527 1.909 0.134 0.773 1.000 0.750 CB 1.312 12 residues pruned to eliminate duplicates Z: 11 13.407 1.967 0.208 0.761 1.000 0.500 CB 1.414 12 residues pruned to eliminate duplicates Z: 10 9.628 1.968 0.073 0.763 0.889 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 13 11.595 1.970 0.328 0.693 0.917 0.583 CB 1.170 12 residues pruned to eliminate duplicates Z: 11 12.404 2.016 0.255 0.815 0.900 0.900 CB 1.309 13 residues pruned to eliminate duplicates Z: 11 12.502 2.002 0.267 0.823 0.900 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 21 12.130 1.905 0.380 0.492 0.850 0.350 CB 1.224 11 residues pruned to eliminate duplicates Z: 12 14.198 1.926 0.471 0.748 1.000 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 22 12.490 1.907 0.290 0.570 0.857 0.429 CB 1.208 30 residues pruned to eliminate duplicates Z: 21 15.490 1.981 0.371 0.633 0.900 0.450 CB 1.252 21 residues pruned to eliminate duplicates Z: 18 10.027 1.881 0.346 0.394 0.941 0.471 CB 1.142 18 residues pruned to eliminate duplicates Z: 18 9.614 1.905 0.262 0.620 0.765 0.235 CB 1.132 18 residues pruned to eliminate duplicates Z: 21 14.159 1.984 0.195 0.606 0.900 0.400 CB 1.342 21 residues pruned to eliminate duplicates Z: 7 4.677 1.875 0.125 0.497 0.667 0.167 N 1.362 7 residues pruned to eliminate duplicates Z: 23 13.108 1.895 0.368 0.550 0.818 0.455 CB 1.255 23 residues pruned to eliminate duplicates Z: 22 14.057 1.925 0.335 0.547 0.905 0.429 CB 1.260 22 residues pruned to eliminate duplicates Z: 10 6.717 1.879 0.346 0.489 0.778 0.222 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 5.179 1.781 0.332 0.445 0.556 0.222 CB 1.385 10 residues pruned to eliminate duplicates Z: 21 9.278 1.912 0.140 0.564 0.800 0.300 CB 1.118 21 residues pruned to eliminate duplicates Z: 12 6.619 1.691 0.314 0.402 0.727 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 9 8.785 1.871 0.268 0.515 0.875 0.500 O 1.474 10 residues pruned to eliminate duplicates Z: 7 9.974 1.877 0.122 0.859 1.000 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 9 9.752 1.901 0.373 0.649 0.875 0.750 N 1.314 9 residues pruned to eliminate duplicates Z: 14 9.978 1.715 0.358 0.668 0.923 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 14 11.628 1.929 0.196 0.753 0.923 0.538 N 1.209 14 residues pruned to eliminate duplicates Z: 20 18.169 1.922 0.218 0.825 1.000 0.737 CB 1.343 21 residues pruned to eliminate duplicates Z: 18 19.493 1.956 0.296 0.886 1.000 0.882 CB 1.346 18 residues pruned to eliminate duplicates Z: 16 13.273 1.855 0.401 0.759 0.800 0.667 N 1.309 16 residues pruned to eliminate duplicates Z: 14 12.223 1.903 0.256 0.676 0.923 0.692 CB 1.306 14 residues pruned to eliminate duplicates Z: 22 14.216 1.878 0.301 0.717 0.857 0.571 CB 1.218 22 residues pruned to eliminate duplicates Z: 12 10.487 1.926 0.550 0.803 0.909 0.364 CB 0.894 12 residues pruned to eliminate duplicates Z: 15 13.129 1.930 0.454 0.826 0.786 0.500 CB 1.200 15 residues pruned to eliminate duplicates Z: 17 17.243 1.868 0.731 0.776 0.938 0.688 CB 1.115 17 residues pruned to eliminate duplicates Z: 21 17.904 1.889 0.730 0.757 0.800 0.600 CB 1.218 21 residues pruned to eliminate duplicates Z: 19 20.674 1.948 0.697 0.883 0.889 0.667 CB 1.199 19 residues pruned to eliminate duplicates Z: 16 15.656 1.943 0.527 0.802 0.933 0.600 CB 1.121 16 residues pruned to eliminate duplicates Z: 20 17.451 1.914 0.355 0.850 0.947 0.684 CB 1.207 20 residues pruned to eliminate duplicates Z: 18 15.235 1.799 0.605 0.777 0.941 0.706 CB 1.065 18 residues pruned to eliminate duplicates Z: 25 14.883 1.820 0.316 0.724 0.833 0.625 CB 1.243 25 residues pruned to eliminate duplicates Z: 9 12.868 1.788 0.472 0.745 1.000 0.375 CB 1.389 10 residues pruned to eliminate duplicates Z: 9 7.628 1.580 0.614 0.703 0.875 0.750 N 1.004 9 residues pruned to eliminate duplicates Z: 9 11.120 1.785 0.674 0.729 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 8 8.337 1.656 0.625 0.784 0.857 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 10 10.521 1.675 0.497 0.710 1.000 0.667 CB 1.156 9 residues pruned to eliminate duplicates Z: 19 30.624 2.049 0.571 0.865 0.944 0.778 CA 1.739 19 residues pruned to eliminate duplicates Z: 22 12.579 1.805 0.397 0.532 0.905 0.619 CB 1.165 22 residues pruned to eliminate duplicates Z: 6 6.144 2.118 0.190 0.655 0.800 0.800 CA 1.180 6 residues pruned to eliminate duplicates Z: 18 34.993 2.090 0.664 0.886 1.000 0.706 CB 1.760 18 residues pruned to eliminate duplicates Z: 20 31.097 2.039 0.758 0.774 0.947 0.632 N 1.648 20 residues pruned to eliminate duplicates Z: 21 21.367 1.989 0.685 0.714 0.850 0.700 CB 1.381 21 residues pruned to eliminate duplicates Z: 20 23.718 1.914 0.869 0.580 0.895 0.579 CB 1.574 20 residues pruned to eliminate duplicates Z: 23 21.961 2.003 0.716 0.721 0.864 0.545 CB 1.292 23 residues pruned to eliminate duplicates Z: 16 23.305 2.020 1.055 0.757 0.800 0.600 N 1.441 16 residues pruned to eliminate duplicates Z: 15 31.747 2.147 0.818 0.802 0.929 0.786 CB 1.798 15 residues pruned to eliminate duplicates Z: 18 16.438 1.843 0.873 0.546 0.824 0.412 CB 1.340 18 residues pruned to eliminate duplicates Z: 17 35.063 2.159 0.921 0.814 0.938 0.688 CB 1.715 17 residues pruned to eliminate duplicates Z: 18 31.965 2.079 0.946 0.753 0.941 0.588 CB 1.625 18 residues pruned to eliminate duplicates Z: 15 23.264 2.059 0.875 0.589 0.929 0.643 CB 1.593 15 residues pruned to eliminate duplicates Z: 24 35.450 2.018 0.821 0.876 0.957 0.870 CB 1.529 25 residues pruned to eliminate duplicates Z: 21 33.976 2.090 0.986 0.881 0.850 0.600 CB 1.560 21 residues pruned to eliminate duplicates Z: 23 22.171 1.915 0.709 0.656 0.864 0.455 CB 1.446 23 residues pruned to eliminate duplicates Z: 9 9.400 1.844 0.393 0.629 0.750 0.500 CB 1.528 9 residues pruned to eliminate duplicates Z: 24 32.387 2.005 0.780 0.861 0.957 0.565 CB 1.453 24 residues pruned to eliminate duplicates Z: 20 26.604 1.991 0.959 0.664 0.895 0.579 CB 1.502 20 residues pruned to eliminate duplicates Z: 24 22.654 1.950 0.810 0.682 0.870 0.478 CB 1.302 24 residues pruned to eliminate duplicates Z: 11 12.552 1.872 0.801 0.509 0.800 0.500 N 1.459 7 residues pruned to eliminate duplicates Z: 7 8.441 2.088 0.429 0.459 0.833 0.500 N 1.445 7 residues pruned to eliminate duplicates Z: 7 12.422 2.304 0.375 0.564 0.833 0.500 CB 1.804 7 residues pruned to eliminate duplicates Z: 6 12.327 1.908 0.447 0.828 1.000 0.800 CA 1.503 5 residues pruned to eliminate duplicates Z: 15 17.102 2.084 0.382 0.700 1.000 0.786 CB 1.323 15 residues pruned to eliminate duplicates Z: 14 12.141 2.066 0.338 0.568 0.846 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 17 8.582 1.917 0.484 0.406 0.750 0.438 N 1.110 17 residues pruned to eliminate duplicates Z: 23 15.856 2.087 0.709 0.591 0.955 0.636 CB 0.910 23 residues pruned to eliminate duplicates Z: 27 11.099 1.985 0.451 0.423 0.808 0.423 CB 1.014 27 residues pruned to eliminate duplicates Z: 22 14.522 1.978 0.627 0.579 0.952 0.571 CB 0.958 22 residues pruned to eliminate duplicates Z: 27 14.153 2.038 0.681 0.541 0.846 0.538 CB 0.919 27 residues pruned to eliminate duplicates Z: 20 16.595 2.069 0.548 0.519 0.895 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 19 14.661 2.008 0.603 0.530 1.000 0.500 CB 1.042 19 residues pruned to eliminate duplicates Z: 13 16.810 2.145 0.484 0.664 0.917 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 18 10.633 2.160 0.287 0.572 0.882 0.765 CB 0.980 18 residues pruned to eliminate duplicates Z: 18 12.588 2.112 0.358 0.483 0.941 0.706 CB 1.151 18 residues pruned to eliminate duplicates Z: 23 14.069 2.076 0.635 0.544 0.955 0.591 CB 0.887 23 residues pruned to eliminate duplicates Z: 20 13.211 2.019 0.583 0.508 0.947 0.474 CB 0.993 20 residues pruned to eliminate duplicates Z: 18 14.065 2.164 0.573 0.587 1.000 0.706 CB 0.922 18 residues pruned to eliminate duplicates Z: 23 15.253 2.054 0.672 0.573 0.955 0.591 CB 0.925 23 residues pruned to eliminate duplicates Z: 16 8.233 1.954 0.479 0.564 0.933 0.733 CB 0.740 16 residues pruned to eliminate duplicates Z: 19 17.048 2.124 0.788 0.558 1.000 0.611 CB 1.000 19 residues pruned to eliminate duplicates Z: 19 7.835 2.047 0.576 0.528 0.722 0.444 CB 0.771 31 residues pruned to eliminate duplicates Z: 21 10.852 2.093 0.523 0.481 0.800 0.550 CB 0.970 21 residues pruned to eliminate duplicates Z: 21 13.066 2.088 0.594 0.479 0.850 0.650 CB 1.054 21 residues pruned to eliminate duplicates Z: 15 16.750 2.169 0.289 0.608 1.000 0.643 CB 1.445 15 residues pruned to eliminate duplicates Z: 39 21.894 2.082 0.474 0.508 0.947 0.500 CB 1.212 45 residues pruned to eliminate duplicates Z: 6 2.813 1.577 0.344 0.394 0.600 0.400 CA 1.106 6 residues pruned to eliminate duplicates Z: 13 15.310 2.258 0.375 0.612 0.750 0.583 CB 1.707 13 residues pruned to eliminate duplicates Z: 17 13.332 1.985 0.351 0.542 0.875 0.562 CB 1.362 17 residues pruned to eliminate duplicates Z: 13 10.242 2.290 0.025 0.549 0.750 0.500 CB 1.600 13 residues pruned to eliminate duplicates Z: 13 17.203 2.243 0.333 0.631 0.917 0.667 CB 1.603 13 residues pruned to eliminate duplicates Z: 13 19.637 2.273 0.484 0.689 1.000 0.667 CB 1.413 15 residues pruned to eliminate duplicates Z: 40 21.604 2.066 0.506 0.511 0.872 0.513 CB 1.261 36 residues pruned to eliminate duplicates Z: 13 15.350 1.931 0.668 0.780 0.833 0.417 CB 1.290 13 residues pruned to eliminate duplicates Z: 40 23.289 2.103 0.534 0.521 0.872 0.487 CB 1.299 40 residues pruned to eliminate duplicates Z: 14 22.809 2.301 0.423 0.736 1.000 0.615 CB 1.563 14 residues pruned to eliminate duplicates Z: 17 21.249 2.172 0.448 0.648 1.000 0.688 CB 1.471 17 residues pruned to eliminate duplicates Z: 16 22.283 2.142 0.602 0.705 0.933 0.733 CB 1.491 16 residues pruned to eliminate duplicates Z: 9 6.223 1.769 0.533 0.362 0.875 0.375 N 1.075 9 residues pruned to eliminate duplicates Z: 6 4.036 1.821 0.689 0.349 0.600 0.200 O 1.152 6 residues pruned to eliminate duplicates Z: 7 3.446 1.703 0.104 0.434 0.667 0.167 N 1.202 7 residues pruned to eliminate duplicates Z: 6 2.724 1.927 0.179 0.318 0.600 0.200 O 1.092 6 residues pruned to eliminate duplicates Z: 6 5.498 1.939 0.489 0.493 0.600 0.200 N 1.430 5 residues pruned to eliminate duplicates Z: 10 7.817 1.681 0.373 0.691 0.889 0.444 N 1.066 11 residues pruned to eliminate duplicates Z: 10 7.376 1.751 0.400 0.707 1.000 0.556 N 0.831 10 residues pruned to eliminate duplicates Z: 17 8.661 1.800 0.426 0.518 0.688 0.438 CB 1.205 17 residues pruned to eliminate duplicates Z: 17 10.090 1.822 0.454 0.413 0.750 0.500 N 1.391 23 residues pruned to eliminate duplicates Z: 17 13.580 1.835 0.622 0.451 0.812 0.312 N 1.476 17 residues pruned to eliminate duplicates Z: 9 4.962 1.782 0.629 0.331 0.750 0.375 CB 0.970 9 residues pruned to eliminate duplicates Z: 16 8.803 1.637 0.892 0.372 0.733 0.333 CB 1.148 16 residues pruned to eliminate duplicates Z: 9 4.632 1.808 0.613 0.180 0.750 0.375 CB 1.102 9 residues pruned to eliminate duplicates Z: 14 10.043 1.879 0.534 0.345 0.769 0.308 CB 1.487 14 residues pruned to eliminate duplicates Z: 13 10.592 1.993 0.594 0.324 0.750 0.333 CB 1.557 13 residues pruned to eliminate duplicates Z: 17 8.633 1.800 0.585 0.479 0.812 0.500 CB 0.952 17 residues pruned to eliminate duplicates Z: 18 6.136 1.802 0.364 0.321 0.824 0.412 CB 0.896 18 residues pruned to eliminate duplicates Z: 16 10.306 1.895 0.478 0.531 0.867 0.667 CB 1.063 16 residues pruned to eliminate duplicates Z: 16 7.303 1.880 0.319 0.427 0.867 0.400 CB 0.947 16 residues pruned to eliminate duplicates Z: 19 13.075 1.875 0.565 0.649 0.889 0.778 CB 1.029 18 residues pruned to eliminate duplicates Z: 14 14.204 1.739 0.746 0.658 0.846 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 15 10.682 1.847 0.600 0.529 0.786 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 10 14.678 1.888 0.689 0.832 1.000 0.556 CB 1.152 12 residues pruned to eliminate duplicates Z: 14 12.411 1.884 0.392 0.765 0.923 0.692 CB 1.124 13 residues pruned to eliminate duplicates Z: 14 13.169 1.909 0.756 0.687 1.000 0.462 CB 0.917 14 residues pruned to eliminate duplicates Z: 7 4.903 1.560 0.355 0.635 0.667 0.500 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 4.803 1.560 0.309 0.479 0.833 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 7.388 1.576 0.305 0.573 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 10 7.142 1.590 0.391 0.616 0.778 0.556 CB 1.240 9 residues pruned to eliminate duplicates Z: 7 4.359 1.492 0.234 0.474 0.833 0.333 CB 1.190 7 residues pruned to eliminate duplicates Z: 6 4.554 1.708 0.341 0.314 0.800 0.400 CB 1.365 6 residues pruned to eliminate duplicates Z: 8 4.750 1.501 0.406 0.487 0.714 0.429 N 1.207 8 residues pruned to eliminate duplicates Z: 9 4.922 1.489 0.334 0.365 0.875 0.500 N 1.158 9 residues pruned to eliminate duplicates Z: 6 5.951 1.875 0.049 0.708 0.800 0.400 N 1.399 6 residues pruned to eliminate duplicates Z: 8 10.440 1.848 0.416 0.593 1.000 0.857 N 1.380 8 residues pruned to eliminate duplicates Z: 6 6.946 1.823 0.042 0.767 1.000 0.800 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 10.102 1.830 0.367 0.595 1.000 0.429 N 1.394 8 residues pruned to eliminate duplicates Z: 6 4.893 1.774 0.597 0.338 0.800 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 8 10.243 1.801 0.358 0.669 1.000 0.714 CB 1.354 8 residues pruned to eliminate duplicates 418 residues left after pruning, divided into chains as follows: A: 13 B: 16 C: 7 D: 6 E: 7 F: 6 G: 8 H: 9 I: 20 J: 25 K: 8 L: 11 M: 8 N: 12 O: 16 P: 11 Q: 8 R: 32 S: 27 T: 22 U: 23 V: 10 W: 22 X: 9 Y: 40 Z: 25 Z: 9 Z: 8 CC for partial structure against native data = 20.82 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.570, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.715, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.712, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, 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) 3374 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: 15 5.857 1.799 0.161 0.254 0.786 0.357 CB 1.265 B: 14 21.615 2.134 0.758 0.784 1.000 0.615 CB 1.244 C: 9 12.088 2.015 0.190 0.674 1.000 0.750 CB 1.518 D: 18 33.242 2.120 0.775 0.926 0.941 0.706 CB 1.597 E: 16 10.249 1.944 0.482 0.540 0.733 0.400 CB 1.204 F: 25 26.532 2.230 0.737 0.572 0.958 0.708 CB 1.361 9 residues pruned to eliminate duplicates G: 8 14.261 2.040 0.460 0.808 0.857 0.857 CB 1.615 8 residues pruned to eliminate duplicates H: 23 23.219 1.952 0.452 0.808 0.955 0.773 CB 1.398 23 residues pruned to eliminate duplicates I: 23 23.915 2.215 0.479 0.642 0.909 0.545 CB 1.499 23 residues pruned to eliminate duplicates J: 7 6.192 1.526 0.559 0.738 0.833 0.833 CB 1.029 7 residues pruned to eliminate duplicates K: 25 15.824 2.111 0.399 0.520 0.792 0.417 CB 1.355 25 residues pruned to eliminate duplicates L: 11 6.969 1.866 0.207 0.747 1.000 0.700 CB 0.785 M: 12 16.525 1.883 0.793 0.798 0.818 0.727 CB 1.390 12 residues pruned to eliminate duplicates N: 8 11.722 2.092 0.755 0.652 0.857 0.571 CA 1.223 8 residues pruned to eliminate duplicates O: 21 17.745 2.301 0.785 0.402 0.750 0.450 CB 1.428 21 residues pruned to eliminate duplicates P: 8 15.509 1.866 0.775 0.843 1.000 0.857 CB 1.318 Q: 21 17.077 1.804 0.426 0.904 0.950 0.800 CB 1.113 R: 11 5.372 1.630 0.775 0.220 0.800 0.600 CB 1.019 S: 14 17.552 2.082 0.622 0.759 0.923 0.538 CB 1.241 14 residues pruned to eliminate duplicates T: 7 3.015 2.100 -0.235 0.408 0.500 0.333 N 1.688 U: 10 7.926 1.928 0.319 0.474 0.889 0.556 CB 1.201 10 residues pruned to eliminate duplicates V: 16 10.210 1.890 0.452 0.380 0.800 0.600 CB 1.364 9 residues pruned to eliminate duplicates W: 9 8.646 1.611 0.542 0.775 0.875 0.625 CB 1.103 8 residues pruned to eliminate duplicates X: 9 6.219 1.965 0.007 0.481 0.875 0.625 CB 1.294 Y: 11 4.381 1.872 0.286 0.800 0.800 0.500 CB 0.553 11 residues pruned to eliminate duplicates Z: 15 31.289 2.184 0.769 0.864 0.929 0.643 CB 1.709 15 residues pruned to eliminate duplicates Z: 6 4.915 1.920 0.038 0.652 0.800 0.800 CB 1.196 Z: 9 5.058 1.776 0.372 0.187 0.750 0.250 CB 1.424 Z: 23 19.196 1.768 0.597 0.860 0.909 0.727 CB 1.173 21 residues pruned to eliminate duplicates Z: 6 5.023 2.075 0.393 0.380 0.600 0.400 N 1.472 Z: 8 4.454 1.957 0.247 0.277 0.714 0.571 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 4.216 1.522 0.406 0.430 0.667 0.333 CB 1.059 Z: 13 17.265 1.839 0.622 0.879 1.000 0.750 CB 1.211 Z: 16 9.227 2.210 0.333 0.428 0.733 0.267 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 11.031 1.918 0.478 0.821 0.889 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 18 39.622 2.154 0.879 0.881 1.000 0.765 CB 1.719 18 residues pruned to eliminate duplicates Z: 6 6.581 1.855 -0.130 0.828 1.000 0.800 CB 1.374 Z: 18 9.087 1.758 0.470 0.383 0.765 0.471 N 1.262 Z: 12 16.578 1.869 0.575 0.846 1.000 0.455 CB 1.261 13 residues pruned to eliminate duplicates Z: 13 7.699 1.848 0.209 0.654 0.833 0.500 CB 1.034 Z: 14 8.579 1.682 0.499 0.783 0.846 0.615 CB 0.869 14 residues pruned to eliminate duplicates Z: 12 10.839 1.767 0.471 0.821 0.909 0.636 CB 1.047 12 residues pruned to eliminate duplicates Z: 11 11.014 1.797 0.608 0.873 0.900 0.700 CB 0.976 11 residues pruned to eliminate duplicates Z: 12 5.123 1.789 0.241 0.396 0.818 0.455 CB 0.949 12 residues pruned to eliminate duplicates Z: 12 13.203 1.667 0.419 0.848 0.909 0.545 O 1.373 7 residues pruned to eliminate duplicates Z: 9 3.122 1.997 0.125 0.223 0.625 0.375 CB 1.087 Z: 10 7.286 1.896 0.432 0.442 0.778 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 6 5.791 1.592 0.683 0.527 0.800 0.400 N 1.176 Z: 19 27.846 2.012 0.768 0.867 0.944 0.722 CB 1.430 19 residues pruned to eliminate duplicates Z: 18 29.630 2.047 0.730 0.901 1.000 0.706 CB 1.449 18 residues pruned to eliminate duplicates Z: 6 2.967 1.655 0.310 0.509 0.800 0.400 CB 0.758 Z: 6 6.264 1.931 0.100 0.413 1.000 0.600 O 1.444 Z: 6 5.100 1.837 0.592 0.759 0.800 0.600 N 0.774 6 residues pruned to eliminate duplicates Z: 9 8.172 1.709 0.242 0.807 0.875 0.750 CB 1.190 Z: 8 4.029 2.023 0.177 0.391 0.714 0.571 CB 1.005 11 residues pruned to eliminate duplicates Z: 6 2.216 1.724 -0.133 0.415 1.000 0.600 CB 0.724 Z: 8 2.412 1.655 0.937 0.340 0.571 0.286 CB 0.593 Z: 17 12.345 2.107 0.391 0.514 0.750 0.250 CB 1.385 17 residues pruned to eliminate duplicates Z: 27 14.052 1.921 0.340 0.472 0.885 0.577 CB 1.245 18 residues pruned to eliminate duplicates Z: 18 31.513 2.063 0.628 0.878 1.000 0.765 CB 1.651 18 residues pruned to eliminate duplicates Z: 17 14.511 1.985 0.227 0.595 1.000 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 10 7.853 1.708 0.085 0.784 1.000 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 18 12.465 1.916 0.217 0.622 0.824 0.706 CB 1.403 18 residues pruned to eliminate duplicates Z: 8 7.254 1.492 0.457 0.806 0.857 0.571 N 1.126 17 residues pruned to eliminate duplicates Z: 18 30.654 2.087 0.423 0.906 1.000 0.882 CB 1.780 18 residues pruned to eliminate duplicates Z: 14 8.726 1.957 0.112 0.539 0.923 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 15 12.350 1.857 0.412 0.875 0.857 0.571 CB 1.068 15 residues pruned to eliminate duplicates Z: 8 6.182 1.503 0.569 0.733 0.857 0.571 N 0.938 Z: 6 3.659 1.731 -0.232 0.703 0.800 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 7 7.891 1.878 0.396 0.412 1.000 0.500 CB 1.347 Z: 9 3.226 1.473 0.212 0.277 0.750 0.500 O 1.097 Z: 16 16.073 1.973 0.355 0.747 1.000 0.800 CB 1.245 15 residues pruned to eliminate duplicates Z: 13 6.858 1.639 0.281 0.653 0.917 0.833 CB 0.892 Z: 14 9.027 1.732 0.317 0.589 1.000 0.615 CB 1.007 11 residues pruned to eliminate duplicates Z: 17 16.576 2.110 0.600 0.731 0.938 0.750 CB 1.064 14 residues pruned to eliminate duplicates Z: 10 8.728 1.829 0.574 0.583 0.778 0.556 CB 1.200 Z: 6 3.774 1.802 0.239 0.635 1.000 0.400 CB 0.666 Z: 22 32.597 2.036 0.669 0.904 1.000 0.762 CB 1.492 22 residues pruned to eliminate duplicates Z: 10 10.714 1.648 0.848 0.856 0.778 0.444 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 15.621 1.786 0.612 0.721 1.000 0.667 N 1.282 Z: 15 14.765 2.082 0.275 0.769 0.929 0.714 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 4.860 1.688 0.166 0.499 0.833 0.667 CB 1.211 6 1.980 1.451 0.282 0.360 0.600 0.400 N 0.923 ? Z: 16 8.181 1.881 0.357 0.422 0.800 0.467 CB 1.122 Z: 19 28.595 2.062 0.539 0.879 0.944 0.889 CB 1.631 19 residues pruned to eliminate duplicates Z: 13 9.339 1.802 0.418 0.634 1.000 0.500 CB 0.930 13 residues pruned to eliminate duplicates Z: 6 4.221 1.648 0.114 0.590 1.000 0.800 CB 0.943 Z: 10 9.404 1.822 0.757 0.745 0.778 0.667 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 12.971 1.948 0.639 0.838 1.000 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 9.037 1.850 0.259 0.674 1.000 0.667 N 1.350 6 residues pruned to eliminate duplicates Z: 7 6.675 1.561 0.800 0.364 0.833 0.500 CB 1.348 Z: 14 13.726 1.909 0.180 0.768 1.000 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 8 6.301 1.882 0.240 0.772 0.857 0.714 CB 0.937 Z: 7 11.212 1.887 0.562 0.856 1.000 1.000 CB 1.146 6 residues pruned to eliminate duplicates Z: 12 6.062 1.452 0.448 0.740 0.909 0.636 CB 0.771 12 residues pruned to eliminate duplicates Z: 9 8.204 1.536 0.120 0.884 1.000 0.875 O 1.219 8 residues pruned to eliminate duplicates Z: 6 7.728 2.007 -0.032 0.821 1.000 1.000 CB 1.347 6 residues pruned to eliminate duplicates Z: 7 7.310 2.180 0.544 0.367 1.000 0.500 CB 1.023 7 residues pruned to eliminate duplicates Z: 11 5.523 1.614 0.036 0.668 0.800 0.500 CB 1.118 Z: 6 5.013 1.599 0.551 0.474 0.800 0.400 CB 1.160 Z: 7 4.559 1.616 0.353 0.538 0.833 0.500 CB 0.984 Z: 11 8.586 1.928 0.004 0.859 1.000 0.900 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 2.807 1.462 0.341 0.394 0.667 0.500 N 0.981 Z: 19 18.074 1.924 0.488 0.635 0.944 0.556 CB 1.389 20 residues pruned to eliminate duplicates Z: 7 10.239 1.652 0.937 0.826 0.833 0.500 N 1.183 7 residues pruned to eliminate duplicates Z: 8 2.952 1.693 0.314 0.435 0.571 0.429 CB 0.939 Z: 7 6.643 1.421 0.711 0.645 1.000 0.833 CB 0.973 Z: 8 6.097 1.740 0.924 0.695 0.857 0.714 CB 0.672 10 residues pruned to eliminate duplicates Z: 8 2.625 1.448 -0.183 0.443 0.857 0.571 CB 1.038 Z: 6 2.102 1.459 -0.079 0.455 1.000 0.800 CB 0.732 6 residues pruned to eliminate duplicates Z: 19 22.947 1.979 0.377 0.865 0.944 0.722 CB 1.540 19 residues pruned to eliminate duplicates Z: 7 3.056 1.678 0.183 0.573 1.000 0.667 CB 0.586 Z: 8 3.907 1.742 0.374 0.857 1.000 0.857 CB 0.455 Z: 11 14.300 1.926 0.631 0.552 1.000 0.800 CB 1.368 11 residues pruned to eliminate duplicates Z: 12 7.965 1.809 0.081 0.868 0.909 0.818 CB 0.987 12 residues pruned to eliminate duplicates Z: 6 4.983 1.642 0.453 0.379 0.800 0.400 CB 1.329 Z: 12 10.746 1.625 1.047 0.640 0.818 0.455 CB 1.044 Z: 6 2.055 1.197 0.559 0.337 0.800 0.400 N 0.735 6 0.326 1.534 -0.029 0.272 0.800 0.600 CB 0.158 ? Z: 10 7.170 1.616 0.473 0.890 0.889 0.667 CB 0.813 Z: 6 2.487 1.657 0.542 0.295 0.600 0.400 CB 0.912 Z: 14 7.004 1.773 0.450 0.429 0.769 0.538 N 1.058 14 residues pruned to eliminate duplicates Z: 23 12.107 1.755 0.293 0.602 0.955 0.636 CB 1.081 23 residues pruned to eliminate duplicates Z: 8 2.947 1.619 0.531 0.247 0.714 0.571 CB 0.843 7 residues pruned to eliminate duplicates Z: 8 4.700 1.763 0.007 0.699 0.857 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 7.536 1.704 0.282 0.756 0.900 0.600 CB 0.965 11 residues pruned to eliminate duplicates Z: 17 11.189 1.689 0.297 0.872 0.938 0.625 CB 0.992 17 residues pruned to eliminate duplicates Z: 12 13.557 2.029 0.751 0.530 0.727 0.364 N 1.536 12 residues pruned to eliminate duplicates Z: 9 4.249 1.690 0.114 0.509 0.875 0.625 CB 0.904 6 residues pruned to eliminate duplicates Z: 6 5.368 1.831 0.408 0.468 0.800 0.600 CB 1.202 6 0.786 1.528 0.402 0.328 0.600 0.400 CB 0.330 ? Z: 16 12.419 1.723 0.166 0.899 0.933 0.867 CB 1.223 16 residues pruned to eliminate duplicates Z: 7 4.426 1.501 0.286 0.696 0.833 0.667 CB 0.939 Z: 6 3.372 1.443 0.076 0.403 1.000 0.400 N 1.075 Z: 8 10.340 1.938 0.474 0.836 0.857 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 6.681 1.617 0.144 0.591 1.000 0.714 CB 1.252 Z: 9 3.852 1.726 0.170 0.209 0.750 0.500 CB 1.268 4 residues pruned to eliminate duplicates Z: 6 4.837 1.536 0.654 0.740 1.000 0.800 CB 0.686 Z: 9 12.472 1.749 0.800 0.833 0.750 0.625 N 1.401 9 residues pruned to eliminate duplicates Z: 14 14.546 2.130 0.435 0.806 1.000 0.769 CB 1.010 14 residues pruned to eliminate duplicates Z: 7 3.366 1.510 0.614 0.248 0.667 0.500 CB 1.131 Z: 15 10.881 1.826 0.489 0.464 0.857 0.500 CB 1.295 15 residues pruned to eliminate duplicates 6 1.339 1.424 0.103 0.386 0.600 0.600 N 0.716 ? Z: 7 4.121 1.601 0.862 0.753 0.667 0.500 CB 0.675 7 residues pruned to eliminate duplicates Z: 6 6.217 1.780 0.736 0.378 0.800 0.400 O 1.280 Z: 14 10.865 1.838 0.409 0.849 0.846 0.769 CB 1.020 14 residues pruned to eliminate duplicates Z: 6 6.457 1.619 0.368 0.804 1.000 0.600 CB 1.000 Z: 12 12.076 1.791 0.390 0.866 0.909 0.727 N 1.178 12 residues pruned to eliminate duplicates Z: 7 8.044 1.864 0.682 0.783 1.000 0.833 CB 0.816 7 residues pruned to eliminate duplicates Z: 9 2.904 1.517 0.048 0.304 0.750 0.250 CB 1.071 Z: 7 2.341 1.539 0.645 0.406 0.500 0.500 CB 0.833 Z: 10 9.536 1.609 0.130 0.842 1.000 0.667 N 1.303 Z: 8 5.761 1.637 0.212 0.476 0.857 0.429 C 1.312 Z: 6 4.548 1.549 0.479 0.500 1.000 0.400 CB 0.888 Z: 9 8.602 1.920 0.251 0.741 0.875 0.625 CB 1.167 9 residues pruned to eliminate duplicates Z: 7 2.901 1.576 0.411 0.420 0.833 0.167 N 0.695 Z: 8 7.645 1.784 0.212 0.792 0.857 0.571 CB 1.206 Z: 7 3.727 1.448 0.056 0.509 1.000 0.667 CB 0.986 Z: 11 5.903 1.408 0.547 0.402 0.900 0.300 CB 1.056 Z: 6 3.014 1.487 0.395 0.693 1.000 0.600 CB 0.545 6 residues pruned to eliminate duplicates Z: 6 4.495 1.435 0.299 0.800 1.000 0.400 CB 0.829 Z: 9 8.393 1.983 0.541 0.438 0.875 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 12 9.742 1.698 0.666 0.786 0.909 0.545 CB 0.888 12 residues pruned to eliminate duplicates 6 1.414 1.876 0.512 0.747 0.800 0.600 CB 0.223 ? Z: 9 3.177 1.537 0.064 0.328 0.750 0.375 N 1.106 Z: 10 4.795 1.393 0.110 0.533 0.889 0.667 CB 1.125 Z: 7 10.699 1.899 0.368 0.880 1.000 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 6.495 1.958 0.254 0.355 0.857 0.571 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 8.824 1.632 0.733 0.692 0.818 0.364 CB 0.965 Z: 7 5.108 1.802 0.357 0.687 0.833 0.833 CB 0.862 12 residues pruned to eliminate duplicates Z: 10 2.756 1.765 0.254 0.182 0.556 0.222 CB 1.096 15 residues pruned to eliminate duplicates Z: 6 4.876 1.550 0.596 0.495 0.800 0.600 CB 1.107 Z: 7 4.039 1.734 0.434 0.858 1.000 0.833 CB 0.488 Z: 7 4.359 1.515 0.314 0.411 0.833 0.500 CB 1.177 Z: 6 3.568 1.683 0.311 0.448 0.800 0.400 CB 0.953 Z: 18 10.409 1.885 0.199 0.515 0.824 0.588 CB 1.336 18 residues pruned to eliminate duplicates Z: 6 4.087 1.548 0.272 0.578 0.800 0.600 CB 1.077 Z: 7 2.778 1.579 0.213 0.329 0.833 0.500 CB 0.857 7 1.783 1.457 0.126 0.324 0.667 0.500 CB 0.808 ? Z: 16 9.856 1.703 0.576 0.463 0.867 0.400 N 1.136 16 residues pruned to eliminate duplicates Z: 26 13.658 2.030 0.567 0.570 0.840 0.480 CB 0.955 26 residues pruned to eliminate duplicates Z: 7 4.970 1.706 0.103 0.610 1.000 0.833 CB 0.972 15 residues pruned to eliminate duplicates Z: 8 5.818 1.796 0.322 0.786 0.857 0.714 CB 0.840 10 residues pruned to eliminate duplicates Z: 15 11.075 1.795 0.530 0.409 0.857 0.571 CB 1.383 15 residues pruned to eliminate duplicates Z: 15 8.349 1.479 0.598 0.607 0.929 0.429 N 0.918 Z: 8 6.951 1.922 0.633 0.356 0.857 0.286 CB 1.141 8 residues pruned to eliminate duplicates Z: 8 3.409 1.571 0.202 0.289 0.857 0.286 CB 1.009 Z: 9 2.714 1.630 0.121 0.309 0.750 0.500 CB 0.865 Z: 8 5.035 1.741 0.742 0.726 0.714 0.429 CB 0.716 8 residues pruned to eliminate duplicates 6 1.525 1.427 0.465 0.102 0.600 0.400 N 0.904 ? Z: 8 4.612 1.591 0.340 0.414 0.857 0.429 CB 1.044 8 residues pruned to eliminate duplicates 7 1.962 1.393 0.418 0.219 0.667 0.333 CB 0.846 ? Z: 6 5.465 1.721 0.534 0.584 0.600 0.400 N 1.423 Z: 6 2.164 1.394 0.218 0.457 0.600 0.600 CB 0.992 Z: 7 2.876 1.423 0.505 0.320 0.667 0.667 N 1.003 8 1.864 1.690 0.628 0.472 0.857 0.571 CB 0.307 ? Z: 9 8.747 2.085 0.381 0.447 0.750 0.625 CB 1.513 9 residues pruned to eliminate duplicates Z: 11 6.196 1.624 0.720 0.892 1.000 0.800 CB 0.504 Z: 6 5.849 1.798 0.123 0.594 1.000 0.800 CB 1.185 Z: 7 4.548 1.550 0.465 0.281 0.833 0.667 CB 1.256 Z: 7 4.432 1.535 0.351 0.434 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates 6 1.475 1.563 0.116 0.288 0.800 0.400 CB 0.600 ? Z: 11 3.601 1.447 0.547 0.383 0.700 0.400 CB 0.822 Z: 7 2.675 1.616 0.385 0.083 0.667 0.167 CB 1.255 Z: 8 7.658 1.465 0.790 0.635 1.000 0.857 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 6.577 1.682 0.532 0.673 0.800 0.600 CA 1.216 6 residues pruned to eliminate duplicates Z: 18 8.895 2.112 0.309 0.386 0.824 0.294 CB 1.070 18 residues pruned to eliminate duplicates Z: 10 5.100 1.613 -0.045 0.624 0.889 0.444 CB 1.105 18 residues pruned to eliminate duplicates Z: 8 6.517 1.724 0.149 0.838 1.000 0.714 CB 0.930 8 residues pruned to eliminate duplicates Z: 7 5.104 1.894 0.921 0.601 0.833 0.500 CB 0.624 5 residues pruned to eliminate duplicates Z: 7 4.609 1.615 0.655 0.399 0.833 0.333 N 0.940 6 1.686 1.340 0.354 0.607 0.600 0.400 CB 0.626 ? Z: 9 2.463 1.378 0.498 0.234 0.750 0.500 N 0.766 Z: 7 5.904 1.669 0.631 0.574 0.833 0.333 N 0.989 Z: 7 3.712 1.407 0.887 0.361 0.667 0.333 N 0.995 Z: 7 2.722 1.476 0.432 0.380 0.667 0.500 C 0.896 Z: 6 4.523 1.760 0.638 0.309 0.800 0.200 CB 1.084 Z: 7 6.958 1.567 0.219 0.761 1.000 0.667 CB 1.179 Z: 6 2.938 1.404 0.881 0.389 0.800 0.600 N 0.699 Z: 10 5.846 1.529 0.235 0.447 1.000 0.556 O 1.090 13 residues pruned to eliminate duplicates Z: 9 3.426 1.413 0.008 0.578 0.750 0.625 CB 1.051 7 residues pruned to eliminate duplicates 6 1.687 1.257 0.134 0.249 0.800 0.200 O 0.883 ? Z: 6 4.206 1.724 0.495 0.828 0.600 0.000 CB 0.916 Using tripeptides from previous cycle as seeds Z: 6 4.340 1.536 0.347 0.336 1.000 0.200 N 1.123 Z: 7 4.950 1.525 0.766 0.241 0.833 0.333 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 4.389 1.532 0.651 0.329 1.000 0.800 CB 0.936 Z: 6 3.992 1.478 0.311 0.351 1.000 0.800 N 1.082 6 residues pruned to eliminate duplicates Z: 13 8.315 1.812 0.100 0.693 1.000 0.583 CB 1.010 13 residues pruned to eliminate duplicates Z: 6 8.054 1.850 0.330 0.602 1.000 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 7 2.230 1.415 0.225 0.174 0.833 0.500 CA 0.935 7 residues pruned to eliminate duplicates Z: 6 6.478 1.595 0.578 0.550 1.000 0.600 CB 1.097 Z: 9 10.671 1.764 0.322 0.608 1.000 0.625 CB 1.461 16 residues pruned to eliminate duplicates Z: 10 8.641 1.654 0.421 0.730 0.889 0.889 CB 1.121 10 residues pruned to eliminate duplicates Z: 9 7.384 1.819 0.376 0.511 0.875 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 10 6.157 1.766 0.350 0.472 0.778 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 8.630 1.784 0.452 0.574 0.889 0.444 CB 1.163 10 residues pruned to eliminate duplicates Z: 13 7.530 1.578 0.383 0.525 1.000 0.167 CB 0.972 17 residues pruned to eliminate duplicates Z: 7 14.549 1.829 0.732 0.849 1.000 0.333 CB 1.390 7 residues pruned to eliminate duplicates Z: 12 14.125 1.755 0.853 0.746 0.909 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 7 8.161 1.682 0.398 0.686 1.000 0.500 CA 1.195 7 residues pruned to eliminate duplicates Z: 11 8.019 1.953 0.327 0.539 0.900 0.700 CB 1.046 11 residues pruned to eliminate duplicates Z: 16 14.146 2.110 0.316 0.586 0.867 0.667 CB 1.399 16 residues pruned to eliminate duplicates Z: 12 11.948 2.073 0.546 0.513 0.727 0.545 CB 1.525 12 residues pruned to eliminate duplicates Z: 25 27.014 2.269 0.577 0.546 0.958 0.583 CB 1.537 32 residues pruned to eliminate duplicates Z: 15 15.772 2.158 0.501 0.622 0.857 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 12 12.114 2.121 0.606 0.527 0.818 0.455 CB 1.276 12 residues pruned to eliminate duplicates Z: 26 24.698 2.214 0.529 0.558 0.920 0.720 CB 1.498 26 residues pruned to eliminate duplicates Z: 18 17.181 2.367 0.417 0.457 0.882 0.588 CB 1.471 18 residues pruned to eliminate duplicates Z: 31 20.407 2.096 0.446 0.534 0.900 0.567 CB 1.321 31 residues pruned to eliminate duplicates Z: 25 24.540 2.259 0.583 0.545 0.958 0.625 CB 1.399 25 residues pruned to eliminate duplicates Z: 20 22.825 2.258 0.719 0.489 0.947 0.684 CB 1.440 20 residues pruned to eliminate duplicates Z: 13 16.782 2.341 0.476 0.488 1.000 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 25 20.916 2.211 0.611 0.495 0.917 0.542 CB 1.314 25 residues pruned to eliminate duplicates Z: 19 19.714 2.374 0.612 0.454 0.889 0.500 CB 1.432 19 residues pruned to eliminate duplicates Z: 26 21.851 2.223 0.561 0.555 0.840 0.720 CB 1.421 26 residues pruned to eliminate duplicates Z: 20 18.176 2.278 0.384 0.469 0.895 0.474 CB 1.525 20 residues pruned to eliminate duplicates Z: 18 20.716 2.406 0.652 0.458 0.824 0.412 CB 1.602 18 residues pruned to eliminate duplicates Z: 21 20.682 2.264 0.606 0.425 0.900 0.450 CB 1.528 21 residues pruned to eliminate duplicates Z: 19 18.738 2.328 0.682 0.466 0.889 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 25 18.925 2.188 0.566 0.436 0.958 0.458 CB 1.257 25 residues pruned to eliminate duplicates Z: 26 21.755 2.199 0.497 0.503 0.960 0.400 CB 1.373 26 residues pruned to eliminate duplicates Z: 7 3.050 1.665 0.277 0.670 0.833 0.667 CB 0.601 Z: 8 5.072 1.707 0.545 0.575 0.857 0.571 CB 0.789 7 residues pruned to eliminate duplicates Z: 8 3.821 1.489 0.410 0.373 0.857 0.286 CB 0.919 8 residues pruned to eliminate duplicates Z: 10 8.544 1.876 0.592 0.269 0.889 0.556 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 6.400 1.574 0.357 0.627 1.000 0.600 CA 1.189 Z: 7 5.909 1.470 0.375 0.616 1.000 0.833 CA 1.070 7 residues pruned to eliminate duplicates Z: 6 4.179 1.506 0.360 0.768 0.800 0.600 CA 0.900 6 residues pruned to eliminate duplicates Z: 8 6.694 1.737 0.421 0.664 0.857 0.714 CB 1.028 15 residues pruned to eliminate duplicates Z: 7 3.952 1.579 0.353 0.655 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 8 4.084 1.670 0.256 0.451 0.714 0.429 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 4.587 1.517 0.536 0.460 0.750 0.250 CB 0.967 Z: 7 8.369 1.548 0.714 0.754 1.000 0.667 CB 1.027 6 residues pruned to eliminate duplicates Z: 7 6.680 1.543 0.600 0.767 1.000 0.833 CB 0.873 7 residues pruned to eliminate duplicates Z: 7 6.005 1.454 0.907 0.602 1.000 0.667 CB 0.803 7 residues pruned to eliminate duplicates Z: 8 6.736 1.481 0.586 0.603 0.857 0.429 N 1.147 Z: 6 3.385 1.256 0.747 0.718 0.600 0.400 O 0.944 10 residues pruned to eliminate duplicates Z: 11 10.460 1.440 0.798 0.773 0.900 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 8 6.851 1.342 0.761 0.761 0.857 0.571 CA 1.014 8 residues pruned to eliminate duplicates Z: 11 8.490 1.805 0.404 0.786 0.900 0.700 CB 0.916 11 residues pruned to eliminate duplicates Z: 10 10.430 1.888 0.668 0.624 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 12 11.690 1.756 0.445 0.795 1.000 0.818 CB 1.073 12 residues pruned to eliminate duplicates Z: 11 11.307 1.785 0.426 0.708 1.000 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 13 9.513 1.775 0.497 0.557 0.917 0.500 CB 1.067 13 residues pruned to eliminate duplicates Z: 8 7.884 1.949 0.216 0.605 1.000 0.571 CB 1.138 8 residues pruned to eliminate duplicates Z: 16 5.768 1.635 0.480 0.370 0.733 0.467 CB 0.965 16 residues pruned to eliminate duplicates Z: 14 16.484 1.855 0.546 0.896 1.000 0.846 CB 1.142 15 residues pruned to eliminate duplicates Z: 13 17.628 1.831 0.600 0.868 1.000 0.833 CB 1.269 13 residues pruned to eliminate duplicates Z: 14 15.774 1.721 0.834 0.623 1.000 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 14 16.184 1.816 0.613 0.815 0.923 0.692 CB 1.262 14 residues pruned to eliminate duplicates Z: 16 14.992 1.728 0.763 0.780 0.933 0.800 CB 1.063 15 residues pruned to eliminate duplicates Z: 14 16.480 1.832 0.607 0.853 1.000 0.769 CB 1.148 14 residues pruned to eliminate duplicates Z: 16 14.622 1.752 0.769 0.788 0.933 0.667 CB 1.013 16 residues pruned to eliminate duplicates Z: 6 5.511 1.548 0.888 0.643 0.600 0.200 CB 1.230 Z: 6 5.251 1.373 0.516 0.724 1.000 0.200 O 0.923 6 residues pruned to eliminate duplicates Z: 7 4.391 1.319 0.365 0.714 1.000 0.500 CB 0.820 5 residues pruned to eliminate duplicates Z: 6 2.952 1.310 0.529 0.717 0.600 0.000 CB 0.902 6 residues pruned to eliminate duplicates Z: 8 3.607 1.569 0.482 0.304 0.714 0.429 N 1.020 Z: 9 5.875 1.498 0.285 0.517 0.875 0.500 CB 1.212 21 residues pruned to eliminate duplicates Z: 6 7.043 1.776 0.006 0.684 1.000 0.800 CB 1.488 10 residues pruned to eliminate duplicates Z: 6 9.454 1.519 0.632 0.780 1.000 0.400 O 1.332 6 residues pruned to eliminate duplicates Z: 6 9.181 1.762 0.256 0.790 1.000 0.600 N 1.439 5 residues pruned to eliminate duplicates Z: 6 9.407 1.766 0.374 0.815 1.000 0.800 N 1.318 6 residues pruned to eliminate duplicates Z: 11 4.162 1.696 0.208 0.329 0.900 0.400 CB 0.861 11 residues pruned to eliminate duplicates Z: 6 8.066 1.975 0.580 0.437 1.000 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 8 3.795 1.872 0.055 0.238 0.857 0.286 CB 1.148 8 residues pruned to eliminate duplicates Z: 12 9.649 1.724 0.422 0.662 0.818 0.455 N 1.248 12 residues pruned to eliminate duplicates Z: 11 10.915 1.587 0.658 0.750 0.900 0.400 N 1.166 11 residues pruned to eliminate duplicates Z: 12 14.528 1.765 0.816 0.767 0.909 0.545 N 1.186 Z: 13 13.389 1.707 0.824 0.814 0.917 0.417 N 1.031 26 residues pruned to eliminate duplicates Z: 12 10.166 1.790 0.174 0.837 0.909 0.545 N 1.200 Z: 7 5.006 1.732 0.458 0.698 0.833 0.667 N 0.811 7 residues pruned to eliminate duplicates Z: 6 4.090 1.999 0.210 0.278 0.800 0.200 N 1.215 6 residues pruned to eliminate duplicates Z: 26 14.473 1.909 0.411 0.507 0.920 0.440 CB 1.161 37 residues pruned to eliminate duplicates Z: 7 9.560 2.010 0.625 0.539 0.833 0.833 O 1.379 7 residues pruned to eliminate duplicates Z: 20 15.515 1.886 0.467 0.588 0.842 0.632 CB 1.404 18 residues pruned to eliminate duplicates Z: 8 5.014 1.560 0.509 0.466 0.714 0.429 O 1.166 8 residues pruned to eliminate duplicates Z: 22 13.545 1.847 0.409 0.605 0.810 0.571 CB 1.270 22 residues pruned to eliminate duplicates Z: 8 14.424 1.898 0.895 0.505 1.000 0.571 CA 1.508 8 residues pruned to eliminate duplicates Z: 16 13.143 1.885 0.456 0.717 0.933 0.600 CB 1.088 16 residues pruned to eliminate duplicates Z: 21 15.478 1.879 0.402 0.598 0.900 0.600 CB 1.330 21 residues pruned to eliminate duplicates Z: 27 11.758 1.871 0.237 0.425 0.808 0.423 CB 1.334 27 residues pruned to eliminate duplicates Z: 14 9.953 1.947 0.170 0.679 0.923 0.769 CB 1.113 14 residues pruned to eliminate duplicates Z: 22 14.573 1.846 0.387 0.582 0.905 0.762 CB 1.269 22 residues pruned to eliminate duplicates Z: 20 13.934 1.911 0.325 0.534 0.895 0.474 CB 1.365 20 residues pruned to eliminate duplicates Z: 18 13.070 1.869 0.438 0.602 0.824 0.529 CB 1.300 18 residues pruned to eliminate duplicates Z: 17 8.521 1.809 0.217 0.512 0.750 0.562 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 13.300 1.876 0.416 0.650 0.875 0.562 CB 1.244 17 residues pruned to eliminate duplicates Z: 23 11.371 1.802 0.253 0.548 0.864 0.500 CB 1.186 23 residues pruned to eliminate duplicates Z: 9 6.237 1.786 0.150 0.529 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates 6 1.936 1.750 0.341 0.289 1.000 0.400 CB 0.467 ? Z: 9 4.717 1.676 0.306 0.265 0.875 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 10 6.156 1.712 0.372 0.573 0.778 0.222 N 1.047 10 residues pruned to eliminate duplicates Z: 10 9.487 1.660 0.341 0.743 1.000 0.778 CB 1.142 19 residues pruned to eliminate duplicates Z: 12 8.866 1.647 0.230 0.794 1.000 0.818 N 1.020 12 residues pruned to eliminate duplicates Z: 11 9.089 1.631 0.536 0.552 0.900 0.500 N 1.212 12 residues pruned to eliminate duplicates Z: 7 4.375 1.721 0.391 0.804 0.833 0.667 CB 0.687 7 residues pruned to eliminate duplicates Z: 9 4.239 1.693 0.267 0.547 0.750 0.375 CB 0.889 9 residues pruned to eliminate duplicates Z: 14 9.947 1.848 0.498 0.676 0.692 0.231 N 1.224 26 residues pruned to eliminate duplicates Z: 12 7.910 1.628 0.541 0.695 0.818 0.455 CB 0.973 12 residues pruned to eliminate duplicates Z: 13 12.861 1.870 0.433 0.786 0.917 0.417 CB 1.176 13 residues pruned to eliminate duplicates Z: 18 13.082 1.696 0.625 0.629 0.941 0.529 CB 1.083 18 residues pruned to eliminate duplicates Z: 14 9.490 1.838 0.308 0.782 0.769 0.462 CB 1.110 14 residues pruned to eliminate duplicates Z: 14 12.996 1.832 0.584 0.781 0.846 0.538 CB 1.146 14 residues pruned to eliminate duplicates Z: 11 10.750 1.824 0.390 0.731 0.900 0.200 CB 1.211 11 residues pruned to eliminate duplicates Z: 14 9.844 1.862 0.209 0.627 0.846 0.308 CB 1.272 14 residues pruned to eliminate duplicates Z: 10 7.685 1.814 0.388 0.773 0.778 0.000 CB 1.028 10 residues pruned to eliminate duplicates Z: 7 9.815 1.852 0.555 0.645 1.000 0.167 CB 1.215 7 residues pruned to eliminate duplicates Z: 13 9.555 1.714 0.139 0.660 0.917 0.417 CB 1.328 13 residues pruned to eliminate duplicates Z: 13 12.794 1.686 0.563 0.709 1.000 0.417 CB 1.160 12 residues pruned to eliminate duplicates Z: 16 15.217 1.585 0.980 0.712 0.867 0.533 CB 1.191 16 residues pruned to eliminate duplicates Z: 20 7.322 1.709 0.272 0.605 0.684 0.368 CB 1.022 20 residues pruned to eliminate duplicates Z: 12 11.940 1.736 0.633 0.659 1.000 0.273 CB 1.095 12 residues pruned to eliminate duplicates Z: 6 2.976 1.550 0.046 0.457 0.800 0.000 N 1.073 5 residues pruned to eliminate duplicates Z: 21 13.235 1.711 0.477 0.760 0.900 0.350 CB 1.033 21 residues pruned to eliminate duplicates Z: 13 12.621 1.953 0.282 0.774 1.000 0.750 CB 1.143 13 residues pruned to eliminate duplicates Z: 11 10.351 1.885 0.022 0.827 1.000 0.900 CB 1.280 11 residues pruned to eliminate duplicates Z: 12 9.921 1.863 0.206 0.710 0.909 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 18 11.621 1.862 0.215 0.639 0.941 0.647 CB 1.162 18 residues pruned to eliminate duplicates Z: 18 13.631 1.880 0.259 0.658 0.941 0.588 CB 1.282 18 residues pruned to eliminate duplicates Z: 10 13.834 1.983 0.168 0.858 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 20 12.847 1.867 0.268 0.634 0.895 0.579 CB 1.227 19 residues pruned to eliminate duplicates Z: 11 9.204 1.939 0.258 0.763 0.800 0.500 CB 1.181 11 residues pruned to eliminate duplicates Z: 18 8.388 1.738 0.375 0.414 0.824 0.529 CB 1.130 18 residues pruned to eliminate duplicates Z: 16 7.903 1.835 0.339 0.406 0.800 0.400 CB 1.145 16 residues pruned to eliminate duplicates Z: 19 12.832 1.915 0.338 0.584 0.889 0.556 CB 1.226 20 residues pruned to eliminate duplicates Z: 15 9.686 1.829 0.290 0.654 0.929 0.357 CB 1.024 15 residues pruned to eliminate duplicates Z: 21 12.773 1.960 0.289 0.585 0.850 0.450 CB 1.226 18 residues pruned to eliminate duplicates Z: 7 3.502 1.599 0.347 0.718 0.667 0.667 N 0.818 7 residues pruned to eliminate duplicates Z: 9 8.450 1.870 0.307 0.536 0.875 0.250 N 1.348 9 residues pruned to eliminate duplicates Z: 8 7.462 1.716 0.506 0.638 0.857 0.429 N 1.118 8 residues pruned to eliminate duplicates Z: 10 5.314 1.772 0.255 0.511 0.667 0.222 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 5.959 1.883 0.327 0.485 0.625 0.250 CB 1.369 9 residues pruned to eliminate duplicates Z: 10 6.518 1.918 0.285 0.457 0.778 0.444 CB 1.184 10 residues pruned to eliminate duplicates Z: 18 7.535 1.655 0.229 0.417 0.824 0.353 N 1.190 15 residues pruned to eliminate duplicates Z: 7 6.600 1.511 0.415 0.818 1.000 0.500 O 0.955 7 residues pruned to eliminate duplicates Z: 14 13.856 1.867 0.257 0.748 1.000 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 12 5.563 1.697 0.365 0.377 0.727 0.455 O 1.135 12 residues pruned to eliminate duplicates Z: 12 13.513 1.907 0.215 0.798 1.000 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 17 10.802 1.748 0.273 0.659 0.875 0.625 CB 1.197 17 residues pruned to eliminate duplicates Z: 9 9.184 1.821 0.477 0.613 0.875 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 4.409 1.977 0.059 0.747 1.000 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 11 9.381 1.912 0.481 0.856 0.900 0.800 CB 0.859 11 residues pruned to eliminate duplicates Z: 12 9.304 1.875 0.447 0.748 0.909 0.636 CB 0.912 12 residues pruned to eliminate duplicates Z: 18 13.856 1.892 0.291 0.825 0.941 0.588 CB 1.104 18 residues pruned to eliminate duplicates Z: 14 5.714 1.803 0.636 0.486 0.692 0.308 CB 0.787 14 residues pruned to eliminate duplicates Z: 19 13.495 1.838 0.655 0.574 0.833 0.500 CB 1.168 19 residues pruned to eliminate duplicates Z: 18 15.217 1.850 0.831 0.623 0.824 0.471 CB 1.178 18 residues pruned to eliminate duplicates Z: 18 18.558 1.816 0.744 0.856 1.000 0.941 CB 1.048 18 residues pruned to eliminate duplicates Z: 14 12.390 1.846 0.603 0.719 0.846 0.385 CB 1.127 14 residues pruned to eliminate duplicates Z: 20 13.768 1.860 0.676 0.557 0.895 0.474 CB 1.071 20 residues pruned to eliminate duplicates Z: 22 19.042 1.810 0.711 0.816 0.857 0.762 CB 1.189 22 residues pruned to eliminate duplicates Z: 18 13.480 1.753 0.593 0.884 0.941 0.588 CB 0.899 18 residues pruned to eliminate duplicates Z: 9 6.834 1.627 0.388 0.667 0.875 0.375 N 1.048 9 residues pruned to eliminate duplicates Z: 17 14.946 1.783 0.652 0.738 0.938 0.500 CB 1.093 16 residues pruned to eliminate duplicates Z: 9 8.034 1.700 0.268 0.653 1.000 0.625 CB 1.143 9 residues pruned to eliminate duplicates Z: 7 8.921 1.713 0.561 0.727 0.833 0.500 CB 1.332 8 residues pruned to eliminate duplicates Z: 10 10.343 1.713 0.347 0.721 1.000 0.556 CB 1.223 9 residues pruned to eliminate duplicates Z: 9 6.971 1.603 0.048 0.757 0.875 0.750 CB 1.334 8 residues pruned to eliminate duplicates Z: 11 8.840 1.594 0.213 0.789 1.000 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 4.052 1.648 0.042 0.699 0.714 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 5.275 1.666 0.076 0.586 0.778 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 7.202 1.740 0.369 0.602 0.750 0.375 CB 1.294 9 residues pruned to eliminate duplicates Z: 14 36.108 2.175 0.866 0.830 1.000 0.846 CB 1.856 14 residues pruned to eliminate duplicates Z: 12 16.524 2.062 0.689 0.689 0.909 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 13 35.858 2.218 0.892 0.822 1.000 0.667 N 1.866 13 residues pruned to eliminate duplicates Z: 16 34.459 2.190 0.911 0.821 0.933 0.733 N 1.725 16 residues pruned to eliminate duplicates Z: 20 26.067 1.995 0.769 0.798 0.947 0.632 N 1.377 20 residues pruned to eliminate duplicates Z: 15 31.847 2.238 0.958 0.786 0.857 0.571 CB 1.762 15 residues pruned to eliminate duplicates Z: 14 28.312 2.174 0.943 0.849 0.846 0.692 N 1.627 14 residues pruned to eliminate duplicates Z: 18 31.796 2.131 0.877 0.849 0.941 0.706 CB 1.519 18 residues pruned to eliminate duplicates Z: 17 16.223 1.906 0.693 0.654 0.875 0.625 CB 1.245 17 residues pruned to eliminate duplicates Z: 9 11.242 2.003 0.468 0.659 0.750 0.500 N 1.556 22 residues pruned to eliminate duplicates Z: 13 26.367 1.999 1.028 0.715 0.917 0.417 CB 1.685 13 residues pruned to eliminate duplicates Z: 13 16.582 1.915 0.692 0.737 0.833 0.500 N 1.433 9 residues pruned to eliminate duplicates Z: 18 27.800 2.052 0.893 0.852 0.824 0.588 CB 1.558 18 residues pruned to eliminate duplicates Z: 22 33.418 2.075 0.993 0.830 0.952 0.571 CB 1.392 22 residues pruned to eliminate duplicates Z: 11 9.246 1.858 0.914 0.450 0.700 0.400 N 1.237 22 residues pruned to eliminate duplicates Z: 23 30.520 2.007 0.911 0.836 0.864 0.636 CB 1.470 23 residues pruned to eliminate duplicates Z: 16 27.570 1.976 0.888 0.805 0.933 0.533 N 1.567 16 residues pruned to eliminate duplicates Z: 23 24.805 1.981 0.717 0.744 0.864 0.727 CB 1.447 23 residues pruned to eliminate duplicates Z: 15 9.305 1.958 0.763 0.503 0.571 0.429 N 1.257 15 residues pruned to eliminate duplicates Z: 17 12.086 2.028 0.493 0.405 0.750 0.500 CB 1.471 17 residues pruned to eliminate duplicates Z: 9 7.764 2.125 0.473 0.313 0.750 0.500 CB 1.439 9 residues pruned to eliminate duplicates Z: 9 6.336 2.061 0.407 0.266 0.750 0.500 CB 1.345 10 residues pruned to eliminate duplicates Z: 6 11.036 2.101 0.513 0.702 0.800 0.600 N 1.615 8 residues pruned to eliminate duplicates Z: 6 7.248 2.035 0.706 0.643 0.600 0.200 N 1.362 6 residues pruned to eliminate duplicates Z: 8 5.823 2.048 0.026 0.431 0.857 0.571 N 1.313 8 residues pruned to eliminate duplicates Z: 11 10.266 1.873 0.506 0.650 0.800 0.700 CB 1.251 9 residues pruned to eliminate duplicates Z: 13 16.658 2.149 0.309 0.816 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 25 15.637 2.110 0.478 0.571 0.875 0.542 CB 1.092 18 residues pruned to eliminate duplicates Z: 13 17.695 2.192 0.261 0.867 1.000 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 19 17.521 2.165 0.655 0.673 1.000 0.667 CB 0.983 19 residues pruned to eliminate duplicates Z: 22 18.418 2.132 0.584 0.641 1.000 0.619 CB 1.043 22 residues pruned to eliminate duplicates Z: 15 15.915 2.139 0.494 0.748 1.000 0.714 CB 1.066 15 residues pruned to eliminate duplicates Z: 16 20.191 2.184 0.643 0.720 1.000 0.733 CB 1.191 16 residues pruned to eliminate duplicates Z: 15 17.064 2.106 0.547 0.801 1.000 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 27 14.082 2.025 0.557 0.548 0.808 0.654 CB 1.035 27 residues pruned to eliminate duplicates Z: 20 14.636 2.171 0.563 0.644 0.895 0.684 CB 0.966 20 residues pruned to eliminate duplicates Z: 27 12.988 2.080 0.328 0.552 0.846 0.538 CB 1.037 25 residues pruned to eliminate duplicates Z: 16 15.297 2.124 0.560 0.696 1.000 0.600 CB 0.996 16 residues pruned to eliminate duplicates Z: 23 15.117 2.115 0.378 0.557 0.909 0.636 CB 1.151 23 residues pruned to eliminate duplicates Z: 24 17.571 2.117 0.518 0.615 0.957 0.609 CB 1.069 28 residues pruned to eliminate duplicates Z: 11 16.815 2.015 0.383 0.651 1.000 0.700 CB 1.658 21 residues pruned to eliminate duplicates Z: 11 18.102 2.109 0.454 0.750 0.900 0.600 CA 1.659 11 residues pruned to eliminate duplicates Z: 7 9.134 1.751 0.403 0.740 1.000 0.333 CA 1.224 7 residues pruned to eliminate duplicates Z: 15 14.862 2.101 0.527 0.576 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 14 20.227 2.137 0.402 0.751 1.000 0.615 CB 1.497 13 residues pruned to eliminate duplicates Z: 11 14.998 1.889 0.715 0.810 0.900 0.700 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 15.331 1.887 0.615 0.809 1.000 0.800 CB 1.215 11 residues pruned to eliminate duplicates Z: 12 15.600 1.884 0.688 0.835 0.909 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 12 12.409 1.780 0.381 0.838 0.818 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 9 7.333 1.835 0.414 0.367 0.875 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 6.907 1.637 0.584 0.479 0.857 0.429 CB 1.200 8 residues pruned to eliminate duplicates Z: 8 6.191 1.771 0.526 0.376 0.857 0.571 N 1.153 8 residues pruned to eliminate duplicates Z: 7 5.972 1.663 0.366 0.485 0.833 0.333 N 1.307 8 residues pruned to eliminate duplicates Z: 8 4.713 1.589 0.382 0.804 0.857 0.429 N 0.726 8 residues pruned to eliminate duplicates Z: 9 5.064 1.705 0.616 0.310 0.750 0.250 N 1.070 8 residues pruned to eliminate duplicates Z: 9 6.597 1.700 0.161 0.686 1.000 0.500 N 0.996 9 residues pruned to eliminate duplicates Z: 11 7.961 1.659 0.489 0.622 1.000 0.600 CB 0.909 11 residues pruned to eliminate duplicates Z: 10 7.129 1.723 0.320 0.780 0.778 0.556 N 1.050 10 residues pruned to eliminate duplicates Z: 11 6.561 1.708 0.407 0.573 0.800 0.400 N 1.006 11 residues pruned to eliminate duplicates Z: 9 4.779 1.662 0.244 0.213 0.875 0.250 CB 1.311 Z: 6 3.275 1.728 0.235 0.386 0.600 0.000 CB 1.291 6 residues pruned to eliminate duplicates Z: 8 5.388 1.845 0.208 0.412 0.714 0.429 CB 1.403 11 residues pruned to eliminate duplicates Z: 12 12.673 1.809 0.456 0.886 0.909 0.818 CB 1.152 12 residues pruned to eliminate duplicates Z: 13 10.118 1.733 0.383 0.883 0.917 0.750 CB 0.961 13 residues pruned to eliminate duplicates Z: 15 10.419 1.780 0.407 0.691 0.929 0.786 CB 1.005 13 residues pruned to eliminate duplicates Z: 12 12.411 1.834 0.376 0.872 1.000 0.909 CB 1.081 12 residues pruned to eliminate duplicates Z: 10 11.611 1.810 0.710 0.588 0.889 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 9.876 1.831 0.608 0.827 1.000 0.875 CB 0.894 11 residues pruned to eliminate duplicates Z: 8 10.793 1.848 0.496 0.827 1.000 1.000 CB 1.112 8 residues pruned to eliminate duplicates Z: 15 10.280 1.794 0.597 0.543 0.786 0.357 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 10.434 1.889 0.482 0.656 1.000 0.889 CB 1.075 10 residues pruned to eliminate duplicates Z: 8 3.949 1.705 0.442 0.177 0.714 0.429 N 1.256 8 residues pruned to eliminate duplicates Z: 6 4.098 1.436 0.323 0.541 0.800 0.800 CA 1.158 6 residues pruned to eliminate duplicates Z: 8 7.186 1.522 0.619 0.612 1.000 0.714 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 2.239 1.395 0.275 0.453 0.600 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 7 3.190 1.462 0.247 0.535 1.000 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 7 4.085 1.510 0.471 0.383 0.833 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 6 3.470 1.328 0.539 0.499 1.000 0.200 N 0.759 5 residues pruned to eliminate duplicates Z: 6 7.329 1.687 0.386 0.765 1.000 0.600 N 1.108 8 residues pruned to eliminate duplicates Z: 6 7.787 1.678 0.478 0.709 1.000 0.400 N 1.162 6 residues pruned to eliminate duplicates Z: 7 6.137 1.598 0.126 0.637 1.000 0.667 O 1.225 7 residues pruned to eliminate duplicates Z: 8 7.422 1.639 0.279 0.605 1.000 0.571 CB 1.210 6 residues pruned to eliminate duplicates 413 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 6 E: 7 F: 10 G: 18 H: 8 I: 6 J: 11 K: 25 L: 10 M: 9 N: 14 O: 15 P: 8 Q: 7 R: 32 S: 26 T: 22 U: 28 V: 11 W: 22 X: 9 Y: 23 Z: 18 Z: 10 Z: 17 Z: 9 Z: 8 CC for partial structure against native data = 19.51 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.511, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3410 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 705 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.114 2.049 0.305 0.411 0.875 0.625 CB 1.677 B: 13 20.815 2.161 0.556 0.830 1.000 0.833 CB 1.344 C: 9 11.484 2.038 0.740 0.463 0.875 0.875 CB 1.359 D: 6 7.697 2.022 0.223 0.853 1.000 0.800 CB 1.029 E: 24 22.868 2.085 0.596 0.593 0.957 0.652 CB 1.370 F: 8 14.531 1.926 0.606 0.803 1.000 0.714 CB 1.363 G: 17 20.818 1.967 0.768 0.835 0.812 0.562 CB 1.379 H: 9 12.210 1.987 0.664 0.644 0.875 0.750 N 1.304 I: 7 10.990 2.130 0.547 0.648 0.833 0.833 CA 1.423 7 residues pruned to eliminate duplicates J: 20 13.050 2.179 0.483 0.444 0.842 0.737 CB 1.166 20 residues pruned to eliminate duplicates K: 23 34.161 2.031 0.718 0.900 1.000 0.909 CB 1.490 17 residues pruned to eliminate duplicates L: 8 3.500 1.939 0.194 0.517 0.857 0.857 CB 0.655 7 residues pruned to eliminate duplicates M: 14 16.124 2.041 0.242 0.651 1.000 0.538 CB 1.533 8 residues pruned to eliminate duplicates N: 18 13.322 1.839 0.544 0.740 0.882 0.647 CB 1.041 16 residues pruned to eliminate duplicates O: 8 10.813 1.945 0.250 0.849 0.857 0.857 CB 1.454 8 residues pruned to eliminate duplicates P: 28 21.602 2.105 0.722 0.478 0.852 0.481 CB 1.377 24 residues pruned to eliminate duplicates Q: 9 4.344 1.615 0.168 0.359 0.875 0.750 CB 1.084 R: 7 10.500 1.904 0.371 0.864 1.000 0.667 CB 1.204 7 residues pruned to eliminate duplicates S: 16 18.478 1.849 0.546 0.660 0.933 0.600 O 1.542 16 residues pruned to eliminate duplicates T: 15 14.201 1.978 0.480 0.774 0.929 0.714 CB 1.096 13 residues pruned to eliminate duplicates U: 22 31.959 2.017 0.525 0.899 1.000 0.857 CB 1.620 22 residues pruned to eliminate duplicates V: 27 21.265 2.114 0.544 0.511 0.885 0.462 CB 1.428 28 residues pruned to eliminate duplicates W: 15 11.421 1.836 0.337 0.888 1.000 0.786 CB 0.896 X: 9 8.482 1.793 0.257 0.737 1.000 0.750 CB 1.075 Y: 14 7.659 1.879 0.288 0.433 0.769 0.462 CB 1.223 Z: 18 27.459 2.039 0.886 0.816 0.882 0.647 CB 1.492 18 residues pruned to eliminate duplicates Z: 7 8.520 1.852 0.711 0.698 0.833 0.667 CB 1.099 Z: 12 12.610 1.858 0.272 0.861 1.000 0.727 CB 1.182 Z: 12 11.997 2.019 0.154 0.831 1.000 0.636 CB 1.166 Z: 15 14.678 1.832 0.736 0.804 0.857 0.857 CB 1.104 15 residues pruned to eliminate duplicates Z: 8 3.154 1.516 0.408 0.265 0.571 0.429 O 1.278 Z: 14 14.487 1.883 0.627 0.851 0.923 0.692 CB 1.052 15 residues pruned to eliminate duplicates Z: 7 14.568 1.903 0.612 0.842 1.000 1.000 CB 1.444 Z: 16 15.011 1.871 0.722 0.810 0.933 0.800 CB 0.984 15 residues pruned to eliminate duplicates Z: 31 16.559 1.924 0.354 0.488 0.833 0.500 CB 1.409 14 residues pruned to eliminate duplicates Z: 14 13.554 1.882 0.445 0.875 1.000 0.846 CB 1.005 10 residues pruned to eliminate duplicates Z: 15 11.861 1.803 0.390 0.874 1.000 0.786 CB 0.920 15 residues pruned to eliminate duplicates Z: 9 8.701 1.698 0.327 0.893 0.875 0.875 N 1.120 9 residues pruned to eliminate duplicates Z: 26 11.504 1.902 0.304 0.463 0.760 0.560 CB 1.268 26 residues pruned to eliminate duplicates Z: 9 4.673 1.753 0.212 0.442 0.750 0.500 CB 1.102 Z: 8 14.956 2.146 0.441 0.870 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 7 6.903 1.766 0.324 0.707 0.833 0.667 CB 1.198 Z: 6 4.356 1.707 0.687 0.464 0.600 0.600 CB 1.170 4 residues pruned to eliminate duplicates Z: 11 11.621 2.011 0.116 0.801 0.900 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 7 18.643 1.930 0.946 0.825 1.000 1.000 CB 1.530 7 residues pruned to eliminate duplicates Z: 18 13.183 1.737 0.150 0.858 0.941 0.706 CB 1.253 12 residues pruned to eliminate duplicates Z: 6 10.428 2.034 0.459 0.810 1.000 1.000 CA 1.200 6 residues pruned to eliminate duplicates Z: 7 5.580 1.699 0.441 0.448 0.833 0.667 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 4.010 1.709 0.461 0.803 1.000 0.500 CB 0.504 7 residues pruned to eliminate duplicates Z: 22 31.960 2.021 0.554 0.857 0.952 0.952 CB 1.717 23 residues pruned to eliminate duplicates Z: 12 9.768 1.939 0.336 0.730 1.000 0.727 CB 0.924 Z: 12 8.653 1.480 0.770 0.734 0.818 0.545 CB 0.986 Z: 14 8.783 1.807 0.679 0.832 1.000 0.846 CB 0.603 14 residues pruned to eliminate duplicates Z: 24 20.066 1.717 0.574 0.881 0.957 0.826 CB 1.172 21 residues pruned to eliminate duplicates Z: 15 16.687 2.033 0.580 0.840 0.929 0.786 CB 1.116 17 residues pruned to eliminate duplicates Z: 14 9.722 1.929 0.199 0.633 0.846 0.538 CB 1.216 13 residues pruned to eliminate duplicates Z: 9 11.420 1.796 0.488 0.714 1.000 0.625 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 12.122 1.720 0.732 0.862 1.000 0.571 N 1.129 Z: 12 9.932 1.792 0.119 0.859 1.000 0.818 CB 1.098 12 residues pruned to eliminate duplicates Z: 10 8.072 1.968 0.101 0.724 0.778 0.556 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 4.333 2.016 0.136 0.543 0.857 0.857 CB 0.800 Z: 13 9.231 1.835 0.439 0.788 0.833 0.750 CB 0.940 13 residues pruned to eliminate duplicates Z: 12 9.230 1.854 0.015 0.684 1.000 0.818 CB 1.249 Z: 8 7.980 1.594 0.528 0.841 1.000 0.714 CA 0.923 Z: 17 10.747 1.888 0.256 0.666 0.938 0.562 CB 1.037 15 residues pruned to eliminate duplicates Z: 22 13.927 1.938 0.291 0.456 0.810 0.524 N 1.569 22 residues pruned to eliminate duplicates Z: 7 3.411 1.632 0.419 0.427 0.833 0.667 CB 0.779 8 residues pruned to eliminate duplicates Z: 17 24.550 2.129 0.603 0.875 0.938 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 9 5.899 1.617 0.513 0.263 0.875 0.625 CB 1.278 Z: 22 34.307 2.038 0.731 0.901 1.000 0.571 CB 1.515 22 residues pruned to eliminate duplicates Z: 8 6.546 1.577 0.576 0.822 0.857 0.714 CB 0.878 Z: 9 5.868 1.578 0.644 0.387 0.750 0.500 CB 1.201 Z: 7 2.876 1.657 0.012 0.427 0.667 0.667 CB 1.132 Z: 11 15.112 2.058 0.223 0.860 1.000 0.800 CB 1.396 12 residues pruned to eliminate duplicates Z: 16 24.706 2.063 0.395 0.869 0.933 0.800 CB 1.734 16 residues pruned to eliminate duplicates Z: 11 8.004 1.639 0.152 0.783 1.000 1.000 N 1.046 11 residues pruned to eliminate duplicates Z: 16 13.355 1.844 0.181 0.849 1.000 0.867 CB 1.174 16 residues pruned to eliminate duplicates Z: 16 18.635 1.861 0.713 0.803 1.000 0.800 CB 1.158 16 residues pruned to eliminate duplicates Z: 10 6.823 1.796 0.201 0.699 0.889 0.444 CB 0.990 10 residues pruned to eliminate duplicates Z: 10 7.749 1.645 0.231 0.743 1.000 0.778 CB 1.025 10 residues pruned to eliminate duplicates Z: 8 8.278 1.632 0.135 0.746 1.000 1.000 CA 1.355 15 residues pruned to eliminate duplicates Z: 16 9.617 1.889 0.208 0.666 0.933 0.533 CB 1.000 16 residues pruned to eliminate duplicates Z: 25 23.641 1.696 0.857 0.860 0.875 0.625 CB 1.288 25 residues pruned to eliminate duplicates Z: 19 15.683 2.015 0.409 0.593 0.833 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 6 2.230 1.512 0.114 0.395 0.600 0.400 CB 1.102 Z: 10 14.158 2.157 0.399 0.522 1.000 0.889 CA 1.530 12 residues pruned to eliminate duplicates Z: 7 5.608 1.900 0.213 0.535 0.667 0.500 CB 1.440 Z: 7 8.498 1.633 0.306 0.773 1.000 0.667 N 1.278 Z: 8 5.549 1.668 0.367 0.549 0.857 0.714 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 8.343 1.926 0.142 0.326 1.000 0.875 N 1.623 Z: 12 7.753 1.688 0.591 0.438 0.818 0.364 N 1.134 12 residues pruned to eliminate duplicates Z: 14 22.637 1.872 0.549 0.885 1.000 0.769 N 1.564 19 residues pruned to eliminate duplicates Z: 6 4.265 1.678 0.206 0.820 1.000 1.000 CB 0.714 Z: 7 11.844 2.013 0.901 0.760 0.833 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 11 7.367 1.801 0.270 0.617 0.900 0.700 CB 1.013 8 residues pruned to eliminate duplicates Z: 11 13.413 2.034 0.131 0.834 1.000 0.800 CB 1.382 11 residues pruned to eliminate duplicates Z: 6 5.967 1.887 0.564 0.288 0.800 0.400 CB 1.435 Z: 7 15.919 1.967 0.683 0.847 1.000 0.833 CB 1.457 8 residues pruned to eliminate duplicates Z: 11 8.563 1.800 0.378 0.521 0.800 0.600 N 1.336 11 residues pruned to eliminate duplicates Z: 6 7.416 1.688 0.171 0.714 1.000 0.600 CB 1.382 Z: 6 2.521 1.964 -0.521 0.774 1.000 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 2.180 1.399 0.540 0.382 0.600 0.200 N 0.855 Z: 27 20.184 2.118 0.479 0.448 0.923 0.346 CB 1.444 27 residues pruned to eliminate duplicates Z: 11 7.315 1.828 0.061 0.880 1.000 0.900 CB 0.865 7 residues pruned to eliminate duplicates Z: 14 12.520 1.870 0.416 0.687 1.000 0.615 CB 1.104 14 residues pruned to eliminate duplicates Z: 10 9.733 1.827 0.178 0.832 0.889 0.778 N 1.274 Z: 7 5.181 1.819 0.525 0.373 0.667 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 22 10.987 1.943 0.059 0.583 0.857 0.667 CB 1.255 19 residues pruned to eliminate duplicates Z: 8 10.110 1.655 0.925 0.845 0.857 0.571 CB 1.041 Z: 7 5.105 1.718 0.348 0.673 1.000 0.333 CB 0.767 Z: 6 2.331 1.612 0.160 0.486 0.800 0.400 CB 0.707 Z: 19 12.154 1.984 0.240 0.572 0.778 0.500 CB 1.397 19 residues pruned to eliminate duplicates Z: 6 9.323 1.930 0.432 0.843 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 2.687 1.352 -0.067 0.675 0.800 0.800 C 1.013 Z: 8 4.135 1.662 0.185 0.456 0.714 0.429 CB 1.162 Z: 12 14.437 1.960 0.663 0.820 0.909 0.727 CB 1.112 12 residues pruned to eliminate duplicates Z: 9 8.443 1.698 0.496 0.514 1.000 0.250 CB 1.159 Z: 24 17.673 2.102 0.496 0.643 0.957 0.652 CB 1.072 16 residues pruned to eliminate duplicates 6 1.646 1.232 0.333 0.629 0.800 0.400 CB 0.496 ? Z: 17 15.002 1.853 0.265 0.906 1.000 0.875 CB 1.138 17 residues pruned to eliminate duplicates Z: 8 2.931 1.823 0.146 0.208 0.714 0.286 CB 1.048 Z: 11 9.018 1.781 0.269 0.494 0.900 0.500 N 1.411 11 residues pruned to eliminate duplicates Z: 9 3.154 1.539 0.258 0.471 0.625 0.250 O 0.949 Z: 9 6.688 1.823 -0.055 0.866 1.000 1.000 CB 1.005 9 residues pruned to eliminate duplicates Z: 6 5.799 1.767 0.671 0.835 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 5.189 1.629 0.090 0.744 1.000 0.800 CB 1.051 Z: 6 2.843 1.435 1.092 0.298 0.600 0.400 N 0.884 Z: 7 6.633 2.031 0.385 0.874 1.000 0.833 CB 0.701 Z: 16 15.953 1.986 0.433 0.679 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 9 12.356 1.944 0.823 0.723 0.750 0.500 CB 1.343 9 residues pruned to eliminate duplicates Z: 6 3.622 1.672 0.295 0.436 0.800 0.400 CB 1.000 Z: 9 4.487 1.613 0.288 0.450 0.875 0.500 CB 0.919 Z: 16 22.630 2.040 0.328 0.873 1.000 0.800 CB 1.571 16 residues pruned to eliminate duplicates Z: 18 12.346 1.787 0.431 0.797 0.882 0.412 CB 1.024 13 residues pruned to eliminate duplicates Z: 8 6.037 1.708 0.224 0.787 0.857 0.571 CB 0.990 Z: 13 15.233 1.929 0.461 0.851 1.000 0.667 CB 1.154 13 residues pruned to eliminate duplicates 6 -0.090 1.561 0.624 0.367 0.800 0.600 CB-0.023 ? Z: 9 10.267 1.811 0.484 0.767 0.875 0.500 N 1.219 7 residues pruned to eliminate duplicates Z: 23 15.400 1.896 0.272 0.561 0.955 0.545 CB 1.345 22 residues pruned to eliminate duplicates Z: 11 7.579 1.884 0.536 0.306 0.800 0.500 CB 1.285 10 residues pruned to eliminate duplicates Z: 11 7.289 1.805 0.272 0.832 1.000 0.800 CB 0.753 11 residues pruned to eliminate duplicates Z: 6 4.662 1.489 0.276 0.795 1.000 0.400 CB 0.847 Z: 13 12.024 2.154 0.144 0.781 0.917 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 3.002 1.506 0.317 0.421 0.800 0.400 CB 0.919 Z: 16 11.487 1.701 0.528 0.749 0.933 0.600 N 0.979 16 residues pruned to eliminate duplicates Z: 14 10.699 1.882 0.497 0.660 0.846 0.538 CB 1.073 14 residues pruned to eliminate duplicates Z: 14 9.635 1.684 0.610 0.595 0.923 0.692 CB 0.974 Z: 21 13.900 1.924 0.209 0.611 0.850 0.600 CB 1.414 21 residues pruned to eliminate duplicates Z: 6 6.020 1.380 0.800 0.712 0.800 0.600 N 1.118 Z: 8 10.180 2.050 0.098 0.898 1.000 1.000 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 4.098 1.555 0.222 0.575 1.000 0.400 CB 0.897 4 residues pruned to eliminate duplicates Z: 6 5.825 1.754 0.862 0.813 1.000 0.800 CB 0.608 6 1.444 2.063 -0.506 0.466 1.000 0.600 CB 0.656 ? Z: 9 12.873 1.529 0.796 0.861 1.000 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 7 2.667 1.557 0.274 0.355 0.833 0.500 CB 0.770 7 residues pruned to eliminate duplicates Z: 7 7.013 1.861 0.164 0.508 1.000 0.833 CB 1.312 Z: 6 3.368 1.508 0.281 0.604 1.000 0.600 CB 0.707 Z: 13 9.736 1.749 0.726 0.615 0.750 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 5.526 1.476 0.243 0.600 1.000 0.833 C 1.119 Z: 15 6.378 1.686 0.336 0.872 1.000 0.857 CB 0.552 Z: 13 7.360 1.601 0.643 0.475 0.750 0.417 CB 1.104 11 residues pruned to eliminate duplicates Z: 16 16.508 2.149 0.681 0.510 0.933 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 11 3.456 1.512 0.177 0.247 0.700 0.700 CB 1.174 11 residues pruned to eliminate duplicates Z: 11 10.061 2.024 0.098 0.791 0.900 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 3.870 1.529 -0.232 0.856 1.000 0.833 CB 0.992 Z: 8 6.359 1.616 0.210 0.505 1.000 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 21 12.420 1.931 0.170 0.591 0.900 0.350 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 7.481 1.731 0.732 0.370 0.778 0.444 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 5.932 1.772 0.070 0.595 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 7 4.869 1.662 0.555 0.306 0.667 0.333 CA 1.432 7 residues pruned to eliminate duplicates Z: 25 15.036 2.096 0.444 0.464 0.875 0.583 CB 1.203 25 residues pruned to eliminate duplicates Z: 7 5.149 1.781 0.208 0.459 0.833 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 25 13.131 1.880 0.450 0.428 0.833 0.542 CB 1.271 25 residues pruned to eliminate duplicates Z: 12 4.186 1.823 0.631 0.432 1.000 0.636 CB 0.456 9 residues pruned to eliminate duplicates Z: 13 6.144 1.571 0.442 0.549 0.833 0.583 CB 0.896 Z: 7 4.133 1.806 0.017 0.397 0.667 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 6 3.440 1.621 0.478 0.294 0.800 0.600 CB 1.011 Z: 12 7.378 1.663 0.100 0.709 0.818 0.636 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 3.958 1.498 0.175 0.467 1.000 0.200 CA 1.040 Z: 6 2.107 1.437 0.425 0.281 0.600 0.400 CB 0.982 Z: 7 3.553 1.843 0.471 0.655 0.500 0.500 CB 0.926 7 residues pruned to eliminate duplicates Z: 10 8.755 1.706 0.249 0.612 1.000 0.667 CB 1.232 9 residues pruned to eliminate duplicates Z: 10 4.350 1.708 0.521 0.282 0.778 0.444 CB 0.918 Z: 6 3.189 1.582 0.409 0.348 0.600 0.200 O 1.258 Z: 15 4.279 1.590 0.464 0.408 0.857 0.643 CB 0.631 9 residues pruned to eliminate duplicates Z: 9 8.840 1.698 0.169 0.744 1.000 0.625 CB 1.266 Z: 16 13.255 1.765 0.164 0.882 0.933 0.800 CB 1.292 16 residues pruned to eliminate duplicates Z: 6 3.632 1.500 0.383 0.437 1.000 0.400 CB 0.836 Z: 6 6.072 1.793 0.342 0.643 0.800 0.800 N 1.234 Z: 24 13.383 1.889 0.086 0.581 0.957 0.609 CB 1.317 24 residues pruned to eliminate duplicates Z: 6 4.201 1.768 0.146 0.543 0.800 0.600 O 1.112 Z: 15 13.142 1.819 0.621 0.669 0.857 0.714 CB 1.189 15 residues pruned to eliminate duplicates Z: 14 7.799 1.967 0.540 0.554 0.538 0.308 N 1.258 14 residues pruned to eliminate duplicates Z: 9 3.602 1.370 0.684 0.185 0.875 0.250 N 0.920 Z: 6 3.347 1.555 0.404 0.296 0.800 0.600 CB 1.076 Z: 12 8.768 1.751 0.269 0.665 0.909 0.636 CB 1.123 16 residues pruned to eliminate duplicates Z: 6 6.097 1.711 0.528 0.696 0.600 0.400 CB 1.453 5 residues pruned to eliminate duplicates Z: 6 2.772 1.629 1.070 0.468 0.800 0.200 CB 0.475 Z: 18 9.205 1.845 0.282 0.594 0.765 0.529 CB 1.128 18 residues pruned to eliminate duplicates Z: 6 2.348 1.651 -0.310 0.790 0.800 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 11.539 1.925 0.372 0.794 0.889 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 7 7.089 2.024 0.315 0.659 0.833 0.500 CB 1.125 Z: 8 5.480 1.544 0.431 0.632 1.000 0.429 CB 0.828 Z: 11 11.107 1.743 0.737 0.644 1.000 0.500 CB 1.014 12 residues pruned to eliminate duplicates Z: 8 3.577 1.319 0.134 0.430 0.857 0.286 N 1.134 Z: 9 7.363 1.864 0.828 0.782 1.000 0.875 CB 0.596 9 residues pruned to eliminate duplicates Z: 15 12.529 1.903 0.320 0.667 1.000 0.571 CB 1.142 15 residues pruned to eliminate duplicates Z: 16 27.362 2.001 0.858 0.847 0.933 0.733 N 1.511 16 residues pruned to eliminate duplicates Z: 28 12.650 1.916 0.278 0.384 0.815 0.481 CB 1.379 28 residues pruned to eliminate duplicates Z: 16 19.690 1.929 0.570 0.886 1.000 0.933 CB 1.211 16 residues pruned to eliminate duplicates Z: 7 4.108 1.734 0.025 0.855 1.000 0.833 CB 0.696 Z: 16 20.104 1.841 0.390 0.892 1.000 0.800 N 1.458 17 residues pruned to eliminate duplicates Z: 22 15.305 1.728 0.437 0.764 0.857 0.619 CB 1.242 22 residues pruned to eliminate duplicates Z: 6 3.645 1.602 0.131 0.621 0.800 0.600 CB 1.004 Z: 13 6.153 1.774 0.161 0.427 0.833 0.583 CB 1.117 Z: 7 3.124 1.281 0.521 0.337 0.833 0.500 C 0.939 Z: 25 14.299 2.079 0.517 0.464 0.833 0.292 CB 1.152 25 residues pruned to eliminate duplicates Z: 6 9.256 1.779 0.457 0.680 1.000 0.600 CB 1.354 Z: 8 5.649 1.846 0.250 0.508 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 24 11.803 1.801 0.338 0.469 0.913 0.391 CB 1.154 24 residues pruned to eliminate duplicates Z: 12 9.066 1.790 0.658 0.479 0.727 0.364 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 3.534 1.698 -0.386 0.625 1.000 0.800 C 1.347 Z: 6 3.671 1.525 0.134 0.624 0.800 0.400 N 1.055 Z: 7 3.707 1.501 1.000 0.370 0.667 0.333 CB 0.869 Z: 22 10.249 1.878 0.201 0.413 0.810 0.476 CB 1.341 22 residues pruned to eliminate duplicates Z: 6 2.985 1.399 0.409 0.299 0.800 0.400 CA 1.059 Z: 8 16.079 1.751 0.955 0.901 1.000 0.857 CA 1.268 7 residues pruned to eliminate duplicates Z: 7 3.937 1.801 0.267 0.442 0.667 0.333 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 6.851 1.564 0.165 0.724 1.000 0.750 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 3.072 1.453 0.665 0.373 0.800 0.400 CB 0.813 Z: 7 3.615 1.397 0.726 0.423 0.667 0.500 N 0.994 Z: 6 3.613 1.603 0.599 0.618 0.800 0.600 CB 0.704 Z: 11 5.050 1.629 0.428 0.450 0.700 0.400 N 1.033 11 residues pruned to eliminate duplicates Z: 10 4.567 1.524 0.410 0.619 0.778 0.444 CB 0.814 10 residues pruned to eliminate duplicates Z: 20 20.020 2.182 0.619 0.550 0.842 0.368 CB 1.471 20 residues pruned to eliminate duplicates Z: 8 2.606 1.593 0.136 0.251 0.714 0.429 CB 1.016 4 residues pruned to eliminate duplicates Z: 6 4.326 1.438 0.551 0.863 1.000 1.000 CB 0.637 Z: 9 5.046 1.412 0.134 0.723 0.875 0.625 O 1.041 9 residues pruned to eliminate duplicates Z: 10 5.620 1.687 0.096 0.501 0.889 0.667 CB 1.139 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.276 1.560 0.318 0.557 1.000 0.600 CB 0.880 4 residues pruned to eliminate duplicates Z: 6 3.163 1.551 0.100 0.618 0.800 0.400 CB 0.927 Z: 6 4.127 1.726 0.096 0.325 1.000 0.200 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 2.579 1.477 0.139 0.271 0.800 0.400 O 1.112 6 residues pruned to eliminate duplicates Z: 10 8.912 1.879 0.369 0.661 1.000 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 8 4.886 1.631 0.364 0.306 0.857 0.429 CA 1.202 8 residues pruned to eliminate duplicates Z: 7 6.620 1.648 0.608 0.443 0.833 0.500 N 1.298 6 residues pruned to eliminate duplicates Z: 6 8.692 1.818 0.597 0.539 1.000 0.200 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 5.698 1.745 0.705 0.358 0.800 0.000 N 1.248 6 residues pruned to eliminate duplicates Z: 8 3.697 1.701 0.279 0.154 0.857 0.286 N 1.147 5 residues pruned to eliminate duplicates Z: 10 11.871 1.806 0.515 0.624 0.889 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 8.190 1.824 0.529 0.520 0.900 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 11 11.498 1.844 0.512 0.538 0.900 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 11 10.658 1.852 0.563 0.550 0.900 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 10.721 1.787 0.483 0.486 0.909 0.273 CB 1.361 12 residues pruned to eliminate duplicates Z: 7 12.727 1.969 0.661 0.789 0.833 0.167 CB 1.479 7 residues pruned to eliminate duplicates Z: 8 10.694 1.914 0.838 0.579 0.857 0.286 CB 1.242 8 residues pruned to eliminate duplicates Z: 11 12.021 1.757 0.638 0.583 0.900 0.300 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 5.586 2.080 0.560 0.387 0.875 0.500 CB 0.784 9 residues pruned to eliminate duplicates Z: 8 12.256 1.939 0.922 0.650 0.857 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 25 23.907 2.217 0.493 0.561 0.917 0.500 CB 1.516 25 residues pruned to eliminate duplicates Z: 25 27.531 2.234 0.598 0.544 1.000 0.583 CB 1.508 25 residues pruned to eliminate duplicates Z: 9 13.159 1.842 0.484 0.743 1.000 0.500 CA 1.369 9 residues pruned to eliminate duplicates Z: 20 15.341 2.136 0.595 0.519 0.842 0.474 CB 1.204 20 residues pruned to eliminate duplicates Z: 24 23.494 2.226 0.406 0.563 0.913 0.522 CB 1.613 24 residues pruned to eliminate duplicates Z: 26 24.472 2.190 0.626 0.519 0.920 0.600 CB 1.466 25 residues pruned to eliminate duplicates Z: 8 17.027 2.224 0.622 0.618 1.000 0.857 CA 1.595 8 residues pruned to eliminate duplicates Z: 18 21.543 2.319 0.636 0.457 0.941 0.471 CB 1.529 19 residues pruned to eliminate duplicates Z: 8 12.214 1.964 0.731 0.839 0.857 0.857 CB 1.183 8 residues pruned to eliminate duplicates Z: 19 17.265 2.207 0.614 0.478 0.889 0.500 CB 1.314 19 residues pruned to eliminate duplicates Z: 20 18.756 2.213 0.503 0.487 0.947 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 20 16.446 2.093 0.588 0.444 0.842 0.421 CB 1.427 20 residues pruned to eliminate duplicates Z: 18 18.555 2.321 0.465 0.497 0.882 0.471 CB 1.504 18 residues pruned to eliminate duplicates Z: 25 26.160 2.232 0.553 0.560 0.917 0.583 CB 1.586 25 residues pruned to eliminate duplicates Z: 6 8.703 1.836 0.691 0.394 1.000 0.600 N 1.403 5 residues pruned to eliminate duplicates Z: 6 4.321 1.649 0.353 0.436 0.800 0.400 N 1.157 6 residues pruned to eliminate duplicates Z: 10 7.551 1.963 0.234 0.257 0.889 0.667 CB 1.545 11 residues pruned to eliminate duplicates Z: 7 8.052 1.652 0.411 0.660 1.000 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 3.990 1.639 0.293 0.626 0.800 0.600 CA 0.935 6 residues pruned to eliminate duplicates Z: 11 5.764 1.646 0.441 0.534 0.800 0.500 CB 0.929 11 residues pruned to eliminate duplicates Z: 10 6.462 1.754 0.377 0.582 0.778 0.444 CB 1.060 10 residues pruned to eliminate duplicates Z: 10 7.581 1.674 0.585 0.583 0.778 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 4.278 1.598 0.322 0.472 0.636 0.636 CB 0.987 12 residues pruned to eliminate duplicates Z: 6 6.379 1.577 0.722 0.609 0.800 0.200 N 1.184 Z: 14 10.919 1.553 0.574 0.774 0.846 0.615 CB 1.149 19 residues pruned to eliminate duplicates Z: 14 11.644 1.579 0.690 0.779 0.846 0.769 CB 1.118 14 residues pruned to eliminate duplicates Z: 12 9.329 1.576 0.482 0.744 0.818 0.455 CB 1.184 12 residues pruned to eliminate duplicates Z: 10 10.307 1.646 0.645 0.619 0.889 0.667 CB 1.276 10 residues pruned to eliminate duplicates Z: 12 6.119 1.608 0.186 0.554 0.727 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 6.636 1.587 0.188 0.849 1.000 0.600 CB 1.168 7 residues pruned to eliminate duplicates Z: 11 8.078 1.549 0.446 0.711 0.800 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 9 6.057 1.545 0.222 0.802 0.875 0.375 N 0.996 8 residues pruned to eliminate duplicates Z: 14 14.393 1.455 0.850 0.797 1.000 0.538 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 11.923 2.020 0.246 0.852 1.000 1.000 CB 1.108 11 residues pruned to eliminate duplicates Z: 13 9.218 1.687 0.338 0.806 1.000 0.583 CB 0.902 13 residues pruned to eliminate duplicates Z: 11 17.983 2.022 0.722 0.746 1.000 0.900 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 14.843 1.890 0.838 0.668 0.923 0.462 CB 1.100 14 residues pruned to eliminate duplicates Z: 12 13.499 1.981 0.777 0.625 0.909 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 14 14.413 1.946 0.541 0.774 0.769 0.692 CB 1.361 14 residues pruned to eliminate duplicates Z: 15 17.775 1.934 0.551 0.807 1.000 0.786 CB 1.212 15 residues pruned to eliminate duplicates Z: 17 13.720 1.788 0.506 0.733 0.938 0.625 CB 1.101 17 residues pruned to eliminate duplicates Z: 14 10.454 1.790 0.519 0.632 0.846 0.692 CB 1.113 14 residues pruned to eliminate duplicates Z: 15 16.278 1.955 0.479 0.737 0.929 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 16 12.208 1.852 0.515 0.810 0.933 0.733 CB 0.919 16 residues pruned to eliminate duplicates Z: 15 16.046 1.948 0.643 0.782 0.929 0.714 CB 1.125 15 residues pruned to eliminate duplicates Z: 16 16.698 1.868 0.548 0.862 1.000 0.667 CB 1.095 15 residues pruned to eliminate duplicates Z: 8 5.581 1.435 0.372 0.812 0.857 0.571 O 0.953 8 residues pruned to eliminate duplicates Z: 7 6.388 1.550 0.534 0.561 0.833 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 6 8.292 1.629 0.460 0.632 1.000 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 3.899 1.589 0.426 0.578 0.667 0.333 CB 0.978 6 residues pruned to eliminate duplicates Z: 9 9.105 1.557 0.560 0.801 0.875 0.625 O 1.164 9 residues pruned to eliminate duplicates Z: 6 4.782 1.493 0.376 0.773 0.800 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 10 8.691 1.606 0.281 0.468 1.000 0.667 O 1.456 9 residues pruned to eliminate duplicates Z: 6 9.168 1.746 0.168 0.745 1.000 0.400 N 1.615 6 residues pruned to eliminate duplicates Z: 9 6.734 1.755 0.640 0.490 0.750 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 10.253 1.687 0.424 0.649 1.000 0.500 CA 1.517 7 residues pruned to eliminate duplicates Z: 6 5.832 1.757 -0.133 0.775 1.000 0.600 O 1.343 5 residues pruned to eliminate duplicates Z: 12 13.899 1.884 0.351 0.896 0.909 0.636 N 1.297 12 residues pruned to eliminate duplicates Z: 8 10.776 1.886 0.433 0.724 0.857 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 10 14.471 1.943 0.556 0.819 0.889 0.444 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 10.060 1.750 0.704 0.689 0.818 0.455 N 1.046 12 residues pruned to eliminate duplicates Z: 8 5.572 1.729 0.502 0.584 0.714 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 5.528 1.903 0.539 0.388 0.857 0.143 CB 0.937 8 residues pruned to eliminate duplicates Z: 28 12.754 1.895 0.282 0.465 0.852 0.556 CB 1.230 28 residues pruned to eliminate duplicates Z: 34 15.292 1.847 0.373 0.407 0.879 0.485 CB 1.317 33 residues pruned to eliminate duplicates Z: 9 10.485 1.844 0.636 0.487 0.875 0.375 CB 1.423 9 residues pruned to eliminate duplicates Z: 20 13.185 1.981 0.334 0.527 0.842 0.526 CB 1.323 20 residues pruned to eliminate duplicates Z: 22 12.900 1.915 0.184 0.577 0.952 0.571 CB 1.211 22 residues pruned to eliminate duplicates Z: 18 14.525 2.039 0.267 0.682 0.882 0.765 CB 1.308 18 residues pruned to eliminate duplicates Z: 23 16.812 1.949 0.347 0.580 0.909 0.500 CB 1.390 23 residues pruned to eliminate duplicates Z: 19 16.027 2.045 0.376 0.585 0.833 0.611 CB 1.484 19 residues pruned to eliminate duplicates Z: 24 15.583 1.912 0.203 0.565 0.913 0.348 CB 1.453 23 residues pruned to eliminate duplicates Z: 7 3.437 1.586 0.384 0.578 0.833 0.333 CB 0.712 7 residues pruned to eliminate duplicates Z: 8 4.348 1.801 0.220 0.520 0.714 0.143 CB 1.027 8 residues pruned to eliminate duplicates Z: 10 8.713 1.840 0.574 0.564 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 17 8.283 1.651 0.425 0.455 0.812 0.375 N 1.134 17 residues pruned to eliminate duplicates Z: 12 12.272 1.854 0.425 0.678 1.000 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 12 13.827 1.869 0.488 0.686 0.909 0.545 N 1.391 12 residues pruned to eliminate duplicates Z: 12 13.108 1.879 0.324 0.698 0.909 0.636 N 1.459 12 residues pruned to eliminate duplicates Z: 13 9.525 1.802 0.371 0.613 0.833 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 10.348 1.830 0.336 0.643 0.833 0.500 N 1.283 13 residues pruned to eliminate duplicates Z: 20 18.100 1.843 0.509 0.760 0.947 0.421 CB 1.251 19 residues pruned to eliminate duplicates Z: 18 14.226 1.742 0.518 0.773 0.941 0.529 CB 1.089 18 residues pruned to eliminate duplicates Z: 24 18.882 1.817 0.451 0.762 0.913 0.304 CB 1.296 25 residues pruned to eliminate duplicates Z: 25 19.454 1.740 0.462 0.802 1.000 0.500 CB 1.199 26 residues pruned to eliminate duplicates Z: 14 12.697 1.735 0.484 0.839 0.923 0.462 CB 1.107 14 residues pruned to eliminate duplicates Z: 13 8.781 1.849 0.562 0.465 0.750 0.333 CB 1.212 13 residues pruned to eliminate duplicates Z: 19 8.626 1.757 0.449 0.578 0.667 0.389 CB 1.111 19 residues pruned to eliminate duplicates Z: 13 11.491 1.786 0.537 0.698 0.917 0.583 CB 1.100 12 residues pruned to eliminate duplicates Z: 7 6.117 1.835 0.316 0.673 0.833 0.000 CB 1.058 7 residues pruned to eliminate duplicates Z: 13 12.810 1.764 0.614 0.760 0.917 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 10 8.439 1.698 0.239 0.770 0.778 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 13 11.657 1.789 0.535 0.666 0.917 0.583 CB 1.146 13 residues pruned to eliminate duplicates Z: 11 8.130 1.740 0.475 0.622 0.800 0.300 N 1.116 11 residues pruned to eliminate duplicates Z: 23 12.727 1.743 0.492 0.741 0.773 0.500 CB 1.088 23 residues pruned to eliminate duplicates Z: 12 10.689 1.735 0.599 0.513 0.909 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 13 10.157 1.926 -0.051 0.811 1.000 0.750 CB 1.223 13 residues pruned to eliminate duplicates Z: 22 13.829 1.919 0.068 0.673 0.952 0.429 CB 1.319 32 residues pruned to eliminate duplicates Z: 11 9.931 2.002 0.020 0.831 0.900 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 22 15.910 1.996 0.155 0.690 0.952 0.619 CB 1.328 23 residues pruned to eliminate duplicates Z: 12 12.747 2.039 0.187 0.772 1.000 0.727 CB 1.249 13 residues pruned to eliminate duplicates Z: 11 11.705 2.078 0.419 0.739 0.800 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 21 13.961 1.944 0.328 0.582 0.900 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 22 13.877 2.016 0.176 0.609 0.905 0.429 CB 1.272 22 residues pruned to eliminate duplicates Z: 13 10.533 2.060 0.218 0.694 0.833 0.583 CB 1.218 13 residues pruned to eliminate duplicates Z: 23 12.872 1.987 0.229 0.589 0.818 0.409 CB 1.261 23 residues pruned to eliminate duplicates Z: 12 11.622 2.100 0.180 0.791 0.909 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 22 13.079 1.973 0.253 0.613 0.857 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 20 7.164 1.760 0.288 0.338 0.737 0.211 CB 1.175 20 residues pruned to eliminate duplicates Z: 23 15.215 1.971 0.283 0.590 0.909 0.409 CB 1.294 22 residues pruned to eliminate duplicates Z: 11 7.178 1.647 0.238 0.592 0.800 0.500 CB 1.274 11 residues pruned to eliminate duplicates Z: 22 11.563 1.948 0.249 0.546 0.762 0.429 CB 1.300 22 residues pruned to eliminate duplicates Z: 11 5.964 1.905 0.251 0.464 0.700 0.300 CB 1.173 11 residues pruned to eliminate duplicates Z: 10 8.477 1.892 0.278 0.640 0.778 0.222 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 10.766 1.947 0.274 0.613 1.000 0.250 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 6.636 1.815 0.325 0.476 0.778 0.333 CB 1.213 10 residues pruned to eliminate duplicates Z: 10 10.297 1.899 0.188 0.542 1.000 0.667 CB 1.460 6 residues pruned to eliminate duplicates Z: 9 10.933 1.832 0.193 0.706 1.000 0.500 N 1.466 9 residues pruned to eliminate duplicates Z: 8 5.279 1.773 -0.078 0.601 0.857 0.429 O 1.294 8 residues pruned to eliminate duplicates Z: 8 4.797 1.870 -0.142 0.579 0.857 0.571 N 1.222 8 residues pruned to eliminate duplicates Z: 11 6.240 1.782 0.082 0.486 1.000 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 16 14.034 1.899 0.383 0.616 0.867 0.533 N 1.427 16 residues pruned to eliminate duplicates Z: 8 5.979 1.804 -0.133 0.660 1.000 0.714 CA 1.246 8 residues pruned to eliminate duplicates Z: 19 14.493 1.852 0.164 0.772 0.889 0.778 CB 1.402 19 residues pruned to eliminate duplicates Z: 10 9.861 1.802 0.154 0.729 1.000 0.778 N 1.287 10 residues pruned to eliminate duplicates Z: 11 11.616 1.917 0.273 0.872 0.900 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 17 15.375 1.956 0.249 0.759 0.875 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 27 17.451 1.854 0.394 0.739 0.923 0.692 CB 1.158 27 residues pruned to eliminate duplicates Z: 12 8.102 1.919 0.360 0.728 0.818 0.545 CB 0.931 12 residues pruned to eliminate duplicates Z: 16 22.178 1.879 0.851 0.858 1.000 0.600 CB 1.212 16 residues pruned to eliminate duplicates Z: 12 13.374 1.925 0.541 0.798 0.909 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 27 18.813 1.793 0.598 0.713 0.885 0.500 CB 1.200 27 residues pruned to eliminate duplicates Z: 18 22.106 1.841 0.823 0.864 1.000 0.706 CB 1.171 19 residues pruned to eliminate duplicates Z: 18 24.672 1.802 0.846 0.893 1.000 0.588 CB 1.291 18 residues pruned to eliminate duplicates Z: 19 21.128 1.826 0.876 0.830 1.000 0.667 CB 1.093 19 residues pruned to eliminate duplicates Z: 18 23.629 1.846 0.798 0.879 1.000 0.765 CB 1.252 18 residues pruned to eliminate duplicates Z: 21 21.973 1.864 0.699 0.880 0.900 0.800 CB 1.249 21 residues pruned to eliminate duplicates Z: 25 26.800 1.716 0.731 0.888 1.000 0.625 CB 1.327 27 residues pruned to eliminate duplicates Z: 18 22.495 1.840 0.759 0.867 1.000 0.529 CB 1.233 18 residues pruned to eliminate duplicates Z: 18 20.575 1.841 0.736 0.885 0.941 0.647 CB 1.198 18 residues pruned to eliminate duplicates Z: 6 3.914 1.910 -0.272 0.613 0.800 0.800 CB 1.413 Z: 10 9.244 1.768 0.139 0.740 1.000 0.667 CB 1.234 14 residues pruned to eliminate duplicates Z: 11 8.234 1.822 -0.040 0.758 0.900 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 11 7.465 1.772 -0.085 0.750 1.000 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 11 8.934 1.802 0.129 0.673 0.900 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 10 9.441 1.752 0.026 0.806 1.000 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 10 8.473 1.802 0.181 0.662 0.889 0.556 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 3.826 1.743 -0.065 0.640 0.714 0.571 CB 1.089 8 residues pruned to eliminate duplicates Z: 15 23.431 2.082 0.645 0.707 0.929 0.714 CB 1.631 15 residues pruned to eliminate duplicates Z: 6 6.784 1.989 0.927 0.499 0.800 0.800 CB 0.990 6 residues pruned to eliminate duplicates Z: 10 10.158 1.955 0.509 0.493 0.778 0.333 CA 1.486 10 residues pruned to eliminate duplicates Z: 15 14.886 1.939 0.684 0.517 0.929 0.643 CB 1.291 15 residues pruned to eliminate duplicates Z: 16 26.831 2.054 0.602 0.921 1.000 1.000 CB 1.481 16 residues pruned to eliminate duplicates Z: 20 36.522 2.105 0.809 0.827 0.947 0.684 CB 1.750 20 residues pruned to eliminate duplicates Z: 14 30.576 2.155 0.527 0.911 1.000 0.769 N 1.826 14 residues pruned to eliminate duplicates Z: 15 29.664 2.121 0.615 0.819 1.000 0.786 CB 1.754 15 residues pruned to eliminate duplicates Z: 17 26.532 2.032 0.716 0.809 0.875 0.750 N 1.661 17 residues pruned to eliminate duplicates Z: 20 28.280 2.068 0.459 0.846 0.947 0.789 N 1.686 20 residues pruned to eliminate duplicates Z: 9 14.042 1.971 0.828 0.558 0.875 0.625 CB 1.489 9 residues pruned to eliminate duplicates Z: 16 34.705 2.075 1.011 0.794 1.000 0.867 CB 1.659 16 residues pruned to eliminate duplicates Z: 16 25.722 2.043 1.072 0.730 0.867 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 16 24.763 2.057 0.717 0.824 1.000 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 21 32.486 2.087 0.855 0.818 0.950 0.650 CB 1.498 21 residues pruned to eliminate duplicates Z: 19 18.843 1.920 0.570 0.637 0.889 0.611 CB 1.458 19 residues pruned to eliminate duplicates Z: 13 20.034 2.024 0.931 0.664 0.833 0.500 CB 1.526 13 residues pruned to eliminate duplicates Z: 22 32.300 2.078 0.941 0.811 0.857 0.571 CB 1.555 22 residues pruned to eliminate duplicates Z: 18 22.209 2.027 0.766 0.668 0.765 0.588 N 1.685 18 residues pruned to eliminate duplicates Z: 22 35.678 2.112 0.665 0.873 1.000 0.762 CB 1.612 22 residues pruned to eliminate duplicates Z: 13 6.363 1.928 0.197 0.348 0.833 0.333 CB 1.127 13 residues pruned to eliminate duplicates Z: 8 6.757 2.111 0.158 0.412 0.857 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 8 6.075 2.030 0.487 0.412 0.571 0.429 CB 1.459 8 residues pruned to eliminate duplicates Z: 11 7.382 1.966 0.421 0.361 0.700 0.500 CB 1.387 9 residues pruned to eliminate duplicates Z: 7 13.273 1.922 0.502 0.761 1.000 0.667 O 1.489 10 residues pruned to eliminate duplicates Z: 6 10.869 1.830 0.670 0.741 1.000 0.800 N 1.282 5 residues pruned to eliminate duplicates Z: 14 16.139 2.106 0.463 0.707 0.923 0.769 CB 1.304 14 residues pruned to eliminate duplicates Z: 8 7.172 1.875 0.809 0.672 0.857 0.429 N 0.796 8 residues pruned to eliminate duplicates Z: 20 8.880 1.899 0.428 0.410 0.895 0.474 CB 0.923 20 residues pruned to eliminate duplicates Z: 13 17.576 2.128 0.416 0.764 1.000 0.833 CB 1.332 13 residues pruned to eliminate duplicates Z: 20 16.582 2.147 0.522 0.625 0.947 0.789 CB 1.092 20 residues pruned to eliminate duplicates Z: 14 16.158 2.020 0.382 0.802 1.000 0.538 CB 1.233 14 residues pruned to eliminate duplicates Z: 13 16.839 2.202 0.310 0.789 1.000 0.667 CB 1.307 14 residues pruned to eliminate duplicates Z: 15 22.475 2.117 0.766 0.782 0.929 0.714 CB 1.349 14 residues pruned to eliminate duplicates Z: 14 17.671 2.209 0.278 0.826 1.000 0.923 CB 1.309 14 residues pruned to eliminate duplicates Z: 16 13.004 2.066 0.483 0.519 0.933 0.600 CB 1.153 16 residues pruned to eliminate duplicates Z: 18 16.356 2.189 0.461 0.601 0.882 0.588 CB 1.277 18 residues pruned to eliminate duplicates Z: 17 21.664 2.196 0.673 0.684 1.000 0.688 CB 1.245 18 residues pruned to eliminate duplicates Z: 17 18.059 2.082 0.554 0.733 0.938 0.750 CB 1.207 17 residues pruned to eliminate duplicates Z: 19 14.864 2.171 0.675 0.489 0.833 0.444 CB 1.169 19 residues pruned to eliminate duplicates Z: 25 15.070 2.055 0.571 0.572 0.917 0.583 CB 0.970 25 residues pruned to eliminate duplicates Z: 21 15.407 2.126 0.660 0.601 0.900 0.450 CB 0.986 21 residues pruned to eliminate duplicates Z: 21 15.515 2.158 0.648 0.606 0.900 0.650 CB 0.980 21 residues pruned to eliminate duplicates Z: 19 20.039 2.131 0.968 0.643 1.000 0.611 CB 0.985 19 residues pruned to eliminate duplicates Z: 23 16.082 2.093 0.607 0.622 0.955 0.682 CB 0.952 23 residues pruned to eliminate duplicates 8 1.634 1.594 0.286 0.071 0.714 0.429 CB 0.738 ? 6 1.398 1.668 0.287 0.100 0.800 0.600 CB 0.607 ? Z: 22 14.835 1.881 0.345 0.494 0.905 0.429 CB 1.421 22 residues pruned to eliminate duplicates Z: 12 16.825 2.170 0.358 0.644 0.909 0.636 CB 1.654 13 residues pruned to eliminate duplicates Z: 10 17.877 2.041 0.629 0.602 1.000 0.333 N 1.627 10 residues pruned to eliminate duplicates Z: 12 7.832 1.926 0.245 0.484 0.818 0.273 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 15.824 2.159 0.323 0.699 0.923 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 14 17.746 2.185 0.272 0.712 1.000 0.692 CB 1.462 14 residues pruned to eliminate duplicates Z: 15 20.117 2.168 0.357 0.695 1.000 0.786 CB 1.530 15 residues pruned to eliminate duplicates Z: 13 13.739 2.072 0.328 0.698 0.917 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 15 16.615 2.026 0.350 0.559 1.000 0.643 CB 1.533 15 residues pruned to eliminate duplicates Z: 14 15.052 2.097 0.375 0.636 1.000 0.692 CB 1.275 14 residues pruned to eliminate duplicates Z: 15 20.399 2.106 0.625 0.693 1.000 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 14 15.666 2.005 0.318 0.710 1.000 0.692 CB 1.359 14 residues pruned to eliminate duplicates Z: 15 17.919 2.053 0.296 0.684 0.929 0.500 CB 1.638 15 residues pruned to eliminate duplicates Z: 6 7.066 1.860 0.427 0.579 1.000 0.200 CB 1.104 7 residues pruned to eliminate duplicates Z: 9 9.061 1.638 0.671 0.531 0.875 0.500 N 1.297 Z: 8 8.520 1.794 0.435 0.662 0.857 0.571 N 1.256 8 residues pruned to eliminate duplicates Z: 8 5.539 1.682 0.550 0.395 0.714 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 5.384 1.854 0.680 0.424 0.600 0.200 CB 1.395 6 residues pruned to eliminate duplicates Z: 13 9.608 1.653 0.523 0.601 1.000 0.417 N 1.000 8 residues pruned to eliminate duplicates Z: 11 9.569 1.635 0.344 0.803 1.000 0.600 N 1.056 14 residues pruned to eliminate duplicates Z: 8 8.769 1.787 0.428 0.802 1.000 0.857 N 0.997 8 residues pruned to eliminate duplicates Z: 10 4.105 1.678 0.257 0.637 0.556 0.556 N 1.027 10 residues pruned to eliminate duplicates Z: 8 6.120 1.665 0.304 0.528 0.857 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.706 1.898 0.255 0.496 0.600 0.000 CB 1.477 6 residues pruned to eliminate duplicates Z: 6 3.827 1.753 0.427 0.578 0.400 0.200 O 1.587 6 residues pruned to eliminate duplicates Z: 17 8.948 1.850 0.384 0.560 0.875 0.562 CB 0.941 17 residues pruned to eliminate duplicates Z: 17 8.798 1.855 0.425 0.540 0.812 0.688 CB 0.985 17 residues pruned to eliminate duplicates Z: 6 4.505 1.969 -0.069 0.643 1.000 1.000 CB 0.962 6 residues pruned to eliminate duplicates Z: 11 7.792 1.883 0.463 0.484 0.800 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 17 10.479 1.926 0.419 0.577 0.875 0.688 CB 1.017 17 residues pruned to eliminate duplicates Z: 9 12.035 1.956 0.597 0.584 0.875 0.750 CB 1.436 9 residues pruned to eliminate duplicates Z: 11 8.675 1.924 0.526 0.559 0.900 0.700 CB 0.981 11 residues pruned to eliminate duplicates Z: 6 3.394 2.016 0.425 0.100 0.800 0.400 CB 1.100 4 residues pruned to eliminate duplicates Z: 11 8.535 1.930 0.491 0.598 0.900 0.700 CB 0.949 11 residues pruned to eliminate duplicates Z: 8 3.101 2.026 0.310 0.211 0.571 0.286 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 4.582 1.565 0.846 0.388 0.667 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 7 3.745 1.623 0.007 0.513 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 7.974 1.595 0.592 0.731 1.000 0.833 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 3.831 1.578 0.279 0.577 0.833 0.667 CB 0.863 6 residues pruned to eliminate duplicates Z: 7 5.473 1.523 0.308 0.660 1.000 0.833 CB 0.967 7 residues pruned to eliminate duplicates Z: 6 3.573 1.430 0.377 0.493 0.800 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 8.608 1.595 0.618 0.684 1.000 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 7 5.976 1.654 0.109 0.690 1.000 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 5.592 1.536 0.411 0.624 0.857 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 6 5.348 1.732 0.011 0.644 1.000 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 8 5.014 1.697 0.234 0.511 0.857 0.571 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 7.133 1.678 0.342 0.449 1.000 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 9.204 1.736 0.441 0.619 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates 419 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 8 E: 9 F: 11 G: 19 H: 6 I: 7 J: 11 K: 26 L: 9 M: 10 N: 15 O: 16 P: 9 Q: 8 R: 38 S: 25 T: 22 U: 25 V: 11 W: 22 X: 9 Y: 32 Z: 16 Z: 18 Z: 9 Z: 7 CC for partial structure against native data = 21.60 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.560, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.769 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 685 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.146 2.010 0.448 0.377 0.667 0.444 CB 1.596 B: 10 7.715 2.134 0.170 0.454 0.778 0.333 CB 1.388 10 residues pruned to eliminate duplicates C: 15 15.847 2.119 0.521 0.812 1.000 0.643 CB 1.002 D: 14 19.364 2.121 0.719 0.832 0.923 0.462 CB 1.198 14 residues pruned to eliminate duplicates E: 16 14.853 1.989 0.455 0.638 0.933 0.600 N 1.247 F: 8 11.731 1.904 0.459 0.866 1.000 0.857 CB 1.168 G: 16 24.785 2.087 0.461 0.818 1.000 0.867 CB 1.592 H: 13 19.578 1.833 0.693 0.848 0.917 0.833 O 1.474 12 residues pruned to eliminate duplicates I: 12 10.923 1.780 0.538 0.463 0.818 0.636 N 1.527 12 residues pruned to eliminate duplicates J: 12 12.151 2.034 0.577 0.393 0.818 0.636 CB 1.562 12 residues pruned to eliminate duplicates K: 18 30.892 2.061 0.751 0.899 0.941 0.882 CB 1.577 16 residues pruned to eliminate duplicates L: 13 18.544 1.882 0.460 0.793 1.000 0.667 O 1.507 12 residues pruned to eliminate duplicates M: 8 7.723 1.972 0.296 0.772 0.857 0.571 CB 1.048 N: 15 21.556 1.913 0.866 0.814 0.786 0.571 CB 1.563 13 residues pruned to eliminate duplicates O: 18 36.586 2.143 0.603 0.907 1.000 0.882 CA 1.837 20 residues pruned to eliminate duplicates P: 18 14.372 1.698 0.275 0.832 0.882 0.706 CA 1.370 Q: 10 4.419 1.697 0.538 0.690 0.889 0.778 CB 0.533 R: 16 14.888 1.820 0.814 0.843 0.933 0.667 CB 0.929 S: 6 2.780 1.167 0.145 0.787 0.800 0.800 N 0.904 T: 6 4.662 1.922 0.036 0.455 0.800 0.600 CB 1.371 U: 9 5.221 2.104 0.227 0.410 0.625 0.375 CB 1.257 9 residues pruned to eliminate duplicates V: 15 23.442 2.123 0.656 0.832 1.000 0.786 CB 1.338 15 residues pruned to eliminate duplicates W: 10 5.529 1.822 -0.024 0.539 1.000 0.556 CB 0.997 6 residues pruned to eliminate duplicates X: 29 21.233 2.099 0.384 0.545 0.929 0.536 CB 1.424 23 residues pruned to eliminate duplicates Y: 7 10.857 1.763 0.901 0.660 0.833 0.833 CA 1.368 Z: 16 14.524 1.810 0.450 0.860 1.000 0.800 CB 1.051 16 residues pruned to eliminate duplicates Z: 18 34.119 2.078 0.694 0.895 1.000 0.765 CB 1.685 18 residues pruned to eliminate duplicates Z: 16 31.712 2.083 0.940 0.810 0.933 0.800 CB 1.658 16 residues pruned to eliminate duplicates Z: 18 17.112 2.156 0.483 0.712 0.882 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 9 9.263 1.816 0.396 0.745 1.000 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 13 26.516 2.112 0.732 0.880 1.000 0.750 CB 1.517 14 residues pruned to eliminate duplicates Z: 16 11.970 1.996 0.139 0.583 0.867 0.600 CB 1.449 Z: 16 32.088 2.074 0.556 0.887 1.000 1.000 CB 1.851 16 residues pruned to eliminate duplicates Z: 25 20.677 2.190 0.476 0.519 0.875 0.500 CB 1.465 18 residues pruned to eliminate duplicates Z: 17 20.752 1.915 0.913 0.830 0.750 0.562 CB 1.421 13 residues pruned to eliminate duplicates Z: 18 41.031 2.124 0.909 0.896 1.000 0.824 N 1.758 22 residues pruned to eliminate duplicates Z: 8 9.684 1.734 0.721 0.824 1.000 0.571 CB 0.927 Z: 14 8.125 1.900 0.433 0.313 0.846 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 14 8.220 1.311 0.411 0.842 1.000 0.538 CB 0.918 Z: 6 5.906 1.899 0.233 0.659 1.000 0.600 CB 0.973 Z: 29 10.425 1.894 0.233 0.398 0.750 0.429 CB 1.252 25 residues pruned to eliminate duplicates Z: 29 15.824 1.927 0.267 0.567 0.821 0.536 CB 1.398 27 residues pruned to eliminate duplicates Z: 14 20.563 2.144 0.802 0.878 1.000 0.769 CB 1.071 14 residues pruned to eliminate duplicates Z: 8 10.067 1.718 0.597 0.795 0.857 0.571 CA 1.249 Z: 17 14.484 1.835 0.543 0.819 0.938 0.750 CB 1.035 16 residues pruned to eliminate duplicates Z: 8 6.761 1.814 0.380 0.888 1.000 0.714 N 0.736 8 residues pruned to eliminate duplicates Z: 6 6.781 1.914 -0.058 0.784 1.000 0.600 CB 1.310 Z: 14 8.928 1.828 0.265 0.562 0.923 0.462 CB 1.092 5 residues pruned to eliminate duplicates Z: 8 9.656 1.803 0.252 0.797 1.000 0.714 N 1.247 8 residues pruned to eliminate duplicates Z: 7 6.815 1.828 0.329 0.533 0.833 0.333 N 1.330 8 residues pruned to eliminate duplicates Z: 12 10.898 1.981 0.352 0.806 0.909 0.545 CB 1.033 Z: 19 14.235 1.828 0.153 0.855 0.889 0.667 CB 1.321 19 residues pruned to eliminate duplicates Z: 14 17.514 2.138 0.636 0.778 0.923 0.769 CB 1.177 14 residues pruned to eliminate duplicates Z: 15 12.612 1.830 0.333 0.876 1.000 0.786 CB 1.004 15 residues pruned to eliminate duplicates Z: 23 17.418 2.151 0.467 0.514 0.818 0.364 CB 1.418 23 residues pruned to eliminate duplicates Z: 13 7.044 1.705 0.181 0.654 0.917 0.583 CB 0.954 Z: 8 10.108 2.049 0.337 0.759 0.857 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 8.849 1.827 0.475 0.757 0.778 0.556 CB 1.119 10 residues pruned to eliminate duplicates Z: 14 17.425 1.774 0.620 0.887 1.000 0.692 N 1.212 13 residues pruned to eliminate duplicates Z: 9 6.377 1.735 0.464 0.455 0.750 0.250 CB 1.239 Z: 11 8.977 2.045 0.017 0.742 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 14 8.988 1.854 0.146 0.673 0.923 0.615 CB 1.084 14 residues pruned to eliminate duplicates Z: 7 4.759 1.495 0.738 0.272 0.833 0.500 N 1.163 Z: 10 13.568 2.037 0.322 0.808 0.889 0.444 CB 1.445 12 residues pruned to eliminate duplicates 6 1.954 1.342 0.323 0.487 0.600 0.400 CB 0.831 ? Z: 6 4.766 2.044 0.101 0.857 1.000 1.000 CB 0.698 Z: 8 8.679 1.733 0.330 0.763 0.857 0.571 CA 1.314 8 residues pruned to eliminate duplicates Z: 6 2.082 1.582 0.172 0.270 0.600 0.600 CB 1.086 Z: 8 3.349 1.467 0.213 0.684 0.857 0.571 CB 0.701 6 residues pruned to eliminate duplicates 6 1.537 1.300 0.412 0.294 0.600 0.400 N 0.786 ? Z: 8 10.177 1.909 0.422 0.798 1.000 0.714 CB 1.092 8 residues pruned to eliminate duplicates Z: 19 31.621 2.085 0.961 0.808 0.889 0.778 CB 1.568 19 residues pruned to eliminate duplicates Z: 10 7.005 1.611 0.121 0.641 1.000 0.667 CB 1.133 Z: 6 7.639 1.577 0.801 0.488 1.000 0.400 CB 1.217 Z: 8 3.316 1.631 0.358 0.364 0.857 0.714 CB 0.763 Z: 9 10.112 1.655 0.613 0.851 0.750 0.625 N 1.322 9 residues pruned to eliminate duplicates Z: 10 11.036 1.820 0.385 0.799 0.889 0.778 N 1.264 Z: 22 15.589 2.105 0.373 0.435 0.905 0.429 CB 1.391 22 residues pruned to eliminate duplicates Z: 6 5.507 1.857 0.510 0.289 0.800 0.400 N 1.392 Z: 16 32.568 2.108 0.745 0.873 1.000 0.933 CB 1.665 16 residues pruned to eliminate duplicates Z: 12 10.657 1.709 0.703 0.705 0.818 0.273 CB 1.120 12 residues pruned to eliminate duplicates Z: 8 7.319 1.614 0.339 0.450 1.000 0.429 CB 1.347 Z: 6 2.466 1.316 0.320 0.309 0.800 0.600 CB 0.980 Z: 8 6.814 1.542 0.229 0.543 1.000 0.429 O 1.304 Z: 7 4.138 1.394 0.703 0.350 0.833 0.667 CB 1.005 Z: 19 13.402 1.902 0.324 0.565 0.889 0.611 CB 1.325 19 residues pruned to eliminate duplicates Z: 6 3.428 1.734 0.413 0.805 0.800 0.800 CB 0.600 Z: 12 7.941 1.724 0.698 0.703 0.818 0.455 CB 0.831 11 residues pruned to eliminate duplicates Z: 10 12.278 1.778 0.552 0.862 0.889 0.778 N 1.225 10 residues pruned to eliminate duplicates Z: 6 4.460 1.917 0.049 0.464 0.800 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 7 7.804 2.034 0.228 0.506 1.000 0.833 CB 1.268 Z: 6 3.911 1.750 0.211 0.356 1.000 0.600 CB 0.964 Z: 6 3.569 1.539 0.068 0.419 1.000 0.800 CB 1.057 Z: 7 3.450 1.724 -0.253 0.367 1.000 0.833 CB 1.261 Z: 13 10.086 1.935 0.214 0.728 0.917 0.667 CB 1.101 11 residues pruned to eliminate duplicates Z: 14 14.305 1.822 0.506 0.773 0.923 0.769 CB 1.230 14 residues pruned to eliminate duplicates Z: 11 16.721 1.896 0.489 0.776 1.000 0.600 N 1.468 11 residues pruned to eliminate duplicates Z: 14 10.349 1.843 0.236 0.620 1.000 0.462 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 4.539 1.616 0.167 0.626 0.800 0.600 CB 1.195 5 residues pruned to eliminate duplicates Z: 12 9.516 1.809 0.380 0.673 0.909 0.455 CB 1.078 9 residues pruned to eliminate duplicates Z: 9 6.399 1.665 0.165 0.615 0.875 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 16 13.336 1.823 0.637 0.790 1.000 0.667 CB 0.894 16 residues pruned to eliminate duplicates Z: 6 2.346 1.365 0.627 0.263 0.800 0.600 CB 0.774 Z: 8 6.262 2.227 0.010 0.289 1.000 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 21 17.824 1.826 0.415 0.853 0.850 0.750 CB 1.341 16 residues pruned to eliminate duplicates Z: 15 3.974 1.756 0.194 0.400 0.571 0.429 CB 0.984 15 residues pruned to eliminate duplicates Z: 8 7.096 1.914 0.048 0.841 1.000 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 10 6.732 1.643 0.277 0.783 0.778 0.667 CB 1.072 10 residues pruned to eliminate duplicates Z: 7 4.036 1.458 0.372 0.711 1.000 0.667 CB 0.680 Z: 6 5.057 1.601 0.531 0.393 1.000 0.600 CB 1.033 Z: 27 14.085 1.878 0.237 0.530 0.846 0.346 CB 1.364 24 residues pruned to eliminate duplicates Z: 11 8.384 1.670 -0.019 0.782 1.000 0.800 CB 1.262 Z: 11 7.531 1.579 -0.063 0.782 1.000 0.500 O 1.256 10 residues pruned to eliminate duplicates Z: 6 3.808 1.524 0.188 0.381 0.800 0.400 N 1.336 Z: 10 15.120 1.916 0.640 0.840 0.889 0.889 CB 1.346 10 residues pruned to eliminate duplicates Z: 15 12.602 1.886 0.276 0.670 1.000 0.429 CB 1.196 14 residues pruned to eliminate duplicates 6 0.868 1.769 0.265 0.145 0.400 0.200 CB 0.672 ? Z: 11 9.697 1.828 0.487 0.584 0.800 0.700 CB 1.301 10 residues pruned to eliminate duplicates Z: 10 9.779 1.945 0.393 0.868 1.000 0.778 CB 0.879 Z: 24 12.877 1.913 0.553 0.318 0.826 0.478 CB 1.338 24 residues pruned to eliminate duplicates Z: 34 19.806 1.943 0.373 0.469 0.879 0.515 CB 1.518 33 residues pruned to eliminate duplicates Z: 9 5.037 1.715 0.308 0.342 0.750 0.375 N 1.257 Z: 10 6.467 1.501 0.344 0.556 0.778 0.667 O 1.301 9 residues pruned to eliminate duplicates Z: 6 6.121 1.841 0.166 0.548 1.000 0.400 CB 1.217 Z: 22 17.659 1.862 0.738 0.873 0.762 0.619 CB 1.138 21 residues pruned to eliminate duplicates Z: 8 3.628 1.847 0.318 0.209 0.714 0.714 CB 1.112 6 residues pruned to eliminate duplicates Z: 10 8.166 1.841 0.126 0.651 0.889 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 12 5.564 1.881 0.107 0.343 0.818 0.364 CB 1.169 11 residues pruned to eliminate duplicates Z: 10 12.652 1.748 0.823 0.836 0.889 0.667 N 1.115 11 residues pruned to eliminate duplicates Z: 15 5.909 1.651 0.566 0.409 0.714 0.357 CB 0.940 15 residues pruned to eliminate duplicates Z: 6 6.994 1.902 0.715 0.810 0.800 0.800 CB 0.915 6 residues pruned to eliminate duplicates Z: 9 9.845 1.887 0.508 0.718 0.750 0.250 CA 1.339 15 residues pruned to eliminate duplicates Z: 9 2.420 1.410 0.880 0.275 0.625 0.250 CB 0.666 Z: 7 5.321 1.650 0.433 0.474 0.667 0.500 N 1.415 Z: 7 7.517 1.698 0.418 0.690 1.000 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 9 8.632 1.712 0.278 0.675 1.000 0.375 N 1.188 9 residues pruned to eliminate duplicates Z: 9 3.048 1.448 0.355 0.353 0.750 0.625 CB 0.859 Z: 6 2.637 1.759 0.405 0.462 0.600 0.400 CB 0.827 Z: 7 3.242 1.792 0.604 0.782 0.833 0.667 CB 0.431 7 residues pruned to eliminate duplicates Z: 7 6.294 1.709 0.428 0.475 0.833 0.500 CB 1.296 8 residues pruned to eliminate duplicates Z: 16 15.266 1.727 0.390 0.885 1.000 0.667 CA 1.186 14 residues pruned to eliminate duplicates Z: 18 21.926 2.159 0.684 0.717 1.000 0.529 CB 1.201 16 residues pruned to eliminate duplicates Z: 6 4.455 1.519 0.320 0.563 0.800 0.600 O 1.168 Z: 6 8.349 1.848 0.312 0.815 0.800 0.800 N 1.464 6 residues pruned to eliminate duplicates Z: 9 4.111 1.422 0.325 0.403 0.750 0.375 CB 1.139 Z: 7 3.234 1.616 -0.072 0.502 0.833 0.333 CB 1.053 7 residues pruned to eliminate duplicates Z: 10 6.363 1.527 0.342 0.856 1.000 0.667 CB 0.763 Z: 6 2.814 1.405 0.829 0.300 0.800 0.600 N 0.765 Z: 7 2.755 1.384 0.125 0.241 0.833 0.500 O 1.168 Z: 15 5.556 1.532 0.294 0.517 0.929 0.571 CB 0.794 10 residues pruned to eliminate duplicates 6 1.663 1.252 0.270 0.643 1.000 0.600 CB 0.409 ? Z: 6 2.388 1.659 0.573 0.814 0.800 0.800 CB 0.389 Z: 8 10.892 1.716 0.305 0.835 1.000 0.857 CA 1.376 Z: 10 7.047 1.835 0.537 0.511 1.000 0.778 CB 0.824 Z: 6 4.704 1.366 0.838 0.819 1.000 0.800 CB 0.635 Z: 15 15.909 2.130 0.498 0.779 0.929 0.786 CB 1.121 15 residues pruned to eliminate duplicates Z: 6 6.559 1.588 0.354 0.805 1.000 0.800 N 1.045 Z: 7 2.771 1.676 0.280 0.142 0.667 0.333 CA 1.233 Z: 20 8.218 1.847 0.076 0.514 0.842 0.474 CB 1.111 20 residues pruned to eliminate duplicates Z: 7 5.043 1.755 0.261 0.538 0.833 0.500 CB 1.076 Z: 7 11.084 1.824 0.530 0.806 0.833 0.833 CB 1.490 7 residues pruned to eliminate duplicates Z: 9 13.778 1.878 0.695 0.863 0.875 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 12.976 1.853 0.558 0.753 1.000 0.778 CB 1.195 11 residues pruned to eliminate duplicates Z: 25 12.943 1.971 0.642 0.430 0.917 0.500 CB 0.958 21 residues pruned to eliminate duplicates Z: 10 2.935 1.569 -0.151 0.338 0.667 0.333 C 1.315 9 residues pruned to eliminate duplicates Z: 17 14.104 1.833 0.449 0.613 0.875 0.562 CB 1.363 13 residues pruned to eliminate duplicates Z: 8 7.141 1.814 0.443 0.793 0.857 0.571 CB 0.930 7 residues pruned to eliminate duplicates Z: 11 11.816 2.056 0.311 0.757 0.900 0.900 CB 1.225 11 residues pruned to eliminate duplicates Z: 6 2.810 1.320 0.246 0.482 0.800 0.600 CB 0.972 Z: 7 3.290 1.687 0.087 0.455 0.833 0.667 CB 0.921 Z: 6 8.166 1.733 0.267 0.824 1.000 0.600 O 1.256 Z: 6 3.781 1.338 0.316 0.769 0.800 0.800 N 0.946 Z: 6 4.282 1.794 0.416 0.330 0.800 0.600 N 1.135 Z: 11 3.359 1.700 0.026 0.239 0.900 0.600 CB 0.916 11 residues pruned to eliminate duplicates Z: 11 10.599 1.653 0.511 0.835 0.900 0.600 CA 1.116 12 residues pruned to eliminate duplicates Z: 7 6.766 1.815 0.558 0.858 1.000 1.000 CB 0.720 6 residues pruned to eliminate duplicates Z: 7 3.313 1.485 -0.086 0.446 1.000 0.500 N 1.054 Z: 18 18.810 1.714 0.846 0.874 1.000 0.588 CB 1.050 18 residues pruned to eliminate duplicates Z: 21 14.209 1.874 0.261 0.573 0.900 0.550 CB 1.392 21 residues pruned to eliminate duplicates Z: 8 6.572 1.420 0.258 0.745 1.000 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 5.844 1.675 0.471 0.299 0.800 0.400 N 1.173 Z: 6 5.802 1.737 1.177 0.507 0.800 0.600 CB 0.852 Z: 10 5.060 1.545 0.693 0.251 0.778 0.333 CB 1.104 Z: 6 2.624 1.521 0.641 0.414 0.800 0.600 CB 0.643 Z: 11 8.800 1.555 0.522 0.787 1.000 0.600 CB 0.914 7 residues pruned to eliminate duplicates Z: 7 5.538 1.720 0.378 0.364 0.833 0.500 O 1.325 7 residues pruned to eliminate duplicates Z: 9 4.774 1.336 0.311 0.615 0.875 0.375 CB 0.988 Z: 13 9.626 1.716 0.456 0.824 0.917 0.750 CB 0.916 7 residues pruned to eliminate duplicates Z: 9 7.211 1.773 0.676 0.386 0.875 0.375 CB 1.107 Z: 10 6.957 1.952 0.353 0.249 0.889 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 2.462 1.592 0.457 0.235 0.667 0.500 N 0.884 Z: 20 20.038 1.833 0.843 0.788 0.842 0.526 CB 1.255 20 residues pruned to eliminate duplicates Z: 7 2.799 1.803 0.306 0.359 0.833 0.667 CB 0.678 9 1.989 1.509 0.075 0.455 0.500 0.375 CB 0.908 ? Z: 8 4.889 1.802 0.289 0.481 0.857 0.571 N 0.946 8 residues pruned to eliminate duplicates Z: 6 5.975 1.455 0.676 0.499 1.000 0.600 CA 1.097 Z: 6 5.433 1.657 0.327 0.774 0.800 0.800 CB 1.084 Z: 8 7.799 1.527 0.433 0.636 1.000 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 5.788 1.624 0.228 0.797 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 7.743 1.780 0.175 0.490 1.000 0.400 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 7.679 1.792 0.682 0.476 0.800 0.600 N 1.459 6 residues pruned to eliminate duplicates Z: 14 10.983 1.708 0.395 0.802 0.923 0.538 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 5.408 1.569 0.075 0.762 1.000 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 2.633 1.592 -0.210 0.569 1.000 0.600 CB 0.876 Z: 15 12.863 1.843 0.412 0.822 1.000 0.857 CB 0.999 15 residues pruned to eliminate duplicates 6 1.929 1.101 0.654 0.402 0.800 0.400 CB 0.656 ? Z: 6 2.356 1.528 -0.217 0.659 0.800 0.600 N 0.950 Z: 12 4.595 1.606 0.284 0.387 0.909 0.455 CB 0.833 Z: 6 4.805 1.728 -0.121 0.542 1.000 0.600 CB 1.359 Z: 6 3.102 1.616 0.252 0.299 1.000 0.600 CB 0.858 Z: 21 16.301 2.088 0.616 0.620 0.850 0.600 CB 1.135 21 residues pruned to eliminate duplicates Z: 9 2.133 1.399 0.171 0.186 0.750 0.375 CB 0.895 Z: 6 5.712 1.656 0.483 0.458 0.800 0.200 N 1.358 6 residues pruned to eliminate duplicates Z: 12 15.690 1.866 0.541 0.819 0.909 0.364 CB 1.373 14 residues pruned to eliminate duplicates Z: 8 5.130 1.458 0.563 0.422 1.000 0.714 CB 0.923 7 residues pruned to eliminate duplicates Z: 9 5.063 1.862 0.853 0.786 1.000 0.750 CB 0.404 9 residues pruned to eliminate duplicates Z: 11 3.628 1.660 0.496 0.358 0.500 0.200 CB 1.077 Z: 10 9.809 1.775 0.611 0.531 0.889 0.444 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 2.540 1.478 0.496 0.508 0.714 0.429 CB 0.603 Z: 16 8.412 1.787 0.496 0.490 0.733 0.533 CB 1.120 16 residues pruned to eliminate duplicates Z: 7 8.867 1.878 1.036 0.713 0.667 0.667 N 1.171 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.063 1.398 0.442 0.405 0.600 0.600 O 0.843 Z: 6 7.129 1.912 0.322 0.679 0.800 0.800 CB 1.338 12 residues pruned to eliminate duplicates Z: 6 5.355 1.480 0.629 0.390 1.000 0.600 O 1.116 Z: 6 2.581 1.600 -0.026 0.546 0.800 0.400 CB 0.885 Z: 10 6.782 1.596 0.602 0.709 0.889 0.556 N 0.823 10 residues pruned to eliminate duplicates Z: 12 8.068 1.663 0.284 0.687 1.000 0.455 CB 0.960 11 residues pruned to eliminate duplicates Z: 9 8.267 1.633 0.541 0.815 1.000 0.500 N 0.883 9 residues pruned to eliminate duplicates Z: 8 4.776 1.438 0.709 0.618 0.714 0.286 N 0.919 8 residues pruned to eliminate duplicates Z: 7 6.262 1.732 0.748 0.712 0.667 0.333 CB 1.045 7 residues pruned to eliminate duplicates Z: 7 3.445 1.645 0.244 0.353 0.833 0.167 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 3.736 1.742 0.814 0.426 0.600 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 9.091 1.812 1.284 0.613 0.875 0.750 CB 0.797 9 residues pruned to eliminate duplicates Z: 6 4.184 1.474 1.004 0.452 0.800 0.800 CA 0.832 6 residues pruned to eliminate duplicates Z: 9 13.175 1.913 0.560 0.819 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 6 5.817 1.708 0.547 0.745 1.000 1.000 CB 0.790 6 residues pruned to eliminate duplicates Z: 19 9.888 1.809 0.280 0.637 0.889 0.444 CB 0.996 17 residues pruned to eliminate duplicates Z: 6 2.304 1.478 0.197 0.247 0.600 0.400 N 1.299 6 residues pruned to eliminate duplicates Z: 6 6.442 1.677 0.104 0.729 1.000 0.600 N 1.266 4 residues pruned to eliminate duplicates Z: 6 8.380 1.774 0.392 0.548 1.000 0.400 CB 1.447 8 residues pruned to eliminate duplicates Z: 6 6.597 1.716 0.539 0.553 0.800 0.200 N 1.327 6 residues pruned to eliminate duplicates Z: 10 5.583 1.692 0.463 0.347 0.778 0.222 CB 1.142 9 residues pruned to eliminate duplicates Z: 9 5.894 1.721 0.442 0.593 0.750 0.500 CB 1.025 9 residues pruned to eliminate duplicates Z: 13 10.127 1.641 0.541 0.516 0.917 0.417 CB 1.242 33 residues pruned to eliminate duplicates Z: 6 9.387 1.769 0.640 0.757 0.800 0.400 N 1.438 6 residues pruned to eliminate duplicates Z: 13 9.262 1.745 0.381 0.399 0.917 0.417 CB 1.346 13 residues pruned to eliminate duplicates Z: 8 10.424 1.651 0.746 0.852 0.857 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 11 9.181 1.729 0.364 0.505 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 10 9.212 2.079 0.818 0.469 0.667 0.333 CB 1.257 22 residues pruned to eliminate duplicates Z: 8 9.711 1.838 0.493 0.663 0.857 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 28 18.058 1.994 0.589 0.463 0.852 0.481 CB 1.337 26 residues pruned to eliminate duplicates Z: 11 12.058 1.743 0.428 0.701 1.000 0.500 CB 1.275 11 residues pruned to eliminate duplicates Z: 22 16.640 2.085 0.446 0.579 0.810 0.571 CB 1.379 22 residues pruned to eliminate duplicates Z: 24 20.380 2.226 0.472 0.509 0.870 0.522 CB 1.478 24 residues pruned to eliminate duplicates Z: 20 16.145 2.163 0.461 0.572 0.842 0.526 CB 1.298 22 residues pruned to eliminate duplicates Z: 16 20.770 2.126 0.547 0.635 0.933 0.667 CB 1.539 16 residues pruned to eliminate duplicates Z: 8 14.260 2.223 0.781 0.598 0.857 0.714 CA 1.447 8 residues pruned to eliminate duplicates Z: 27 18.854 2.147 0.543 0.501 0.769 0.615 CB 1.450 27 residues pruned to eliminate duplicates Z: 26 17.491 2.120 0.210 0.565 0.920 0.640 CB 1.392 26 residues pruned to eliminate duplicates Z: 20 17.520 2.140 0.658 0.520 0.789 0.421 CB 1.407 20 residues pruned to eliminate duplicates Z: 27 20.972 2.139 0.583 0.481 0.885 0.577 CB 1.400 27 residues pruned to eliminate duplicates Z: 27 26.215 2.142 0.665 0.547 0.962 0.692 CB 1.432 27 residues pruned to eliminate duplicates Z: 32 18.546 2.048 0.502 0.427 0.806 0.452 CB 1.448 32 residues pruned to eliminate duplicates Z: 25 14.863 2.107 0.512 0.424 0.792 0.500 CB 1.303 25 residues pruned to eliminate duplicates Z: 25 26.249 2.231 0.690 0.506 0.917 0.625 CB 1.541 25 residues pruned to eliminate duplicates Z: 14 6.773 1.940 0.094 0.419 0.923 0.462 CB 1.043 22 residues pruned to eliminate duplicates Z: 19 16.718 2.219 0.588 0.490 0.833 0.611 CB 1.355 19 residues pruned to eliminate duplicates Z: 27 19.650 2.136 0.622 0.485 0.808 0.462 CB 1.397 27 residues pruned to eliminate duplicates Z: 13 8.517 2.031 0.407 0.380 0.750 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 25 16.309 2.127 0.569 0.495 0.833 0.500 CB 1.204 25 residues pruned to eliminate duplicates Z: 25 23.496 2.189 0.524 0.527 0.958 0.500 CB 1.461 25 residues pruned to eliminate duplicates 6 1.622 1.883 -0.158 0.242 0.600 0.400 CB 1.027 ? Z: 9 9.161 1.847 0.398 0.347 1.000 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 8 3.900 1.553 0.108 0.695 0.714 0.429 CB 1.004 Z: 14 5.258 1.611 0.292 0.417 0.769 0.308 CB 0.993 22 residues pruned to eliminate duplicates Z: 9 6.889 1.774 0.397 0.620 0.750 0.625 CB 1.170 Z: 10 5.236 1.755 0.234 0.482 0.778 0.556 CB 1.055 9 residues pruned to eliminate duplicates Z: 10 5.850 1.646 0.325 0.582 0.889 0.556 CB 0.929 10 residues pruned to eliminate duplicates Z: 11 6.131 1.640 0.374 0.421 0.800 0.500 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 8.192 1.787 0.141 0.615 1.000 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 8 7.098 1.777 0.210 0.649 0.857 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 4.026 1.543 0.323 0.521 0.800 0.600 CB 1.079 5 residues pruned to eliminate duplicates Z: 12 6.581 1.390 0.539 0.743 0.818 0.455 CB 0.912 12 residues pruned to eliminate duplicates Z: 7 3.660 1.495 0.323 0.576 0.833 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 3.399 1.435 0.322 0.576 1.000 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 7 6.532 1.629 0.109 0.624 1.000 0.667 N 1.313 7 residues pruned to eliminate duplicates Z: 8 6.381 1.595 0.089 0.730 1.000 0.429 N 1.129 8 residues pruned to eliminate duplicates Z: 9 5.610 1.460 0.521 0.634 0.750 0.625 N 1.050 9 residues pruned to eliminate duplicates Z: 8 6.431 1.474 0.479 0.797 0.857 0.571 N 1.003 8 residues pruned to eliminate duplicates Z: 7 6.528 1.572 0.350 0.589 1.000 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 14 12.430 1.861 0.507 0.742 0.923 0.846 CB 1.072 14 residues pruned to eliminate duplicates Z: 14 13.520 1.849 0.537 0.652 1.000 0.692 CB 1.146 14 residues pruned to eliminate duplicates Z: 17 17.614 1.827 0.608 0.819 1.000 0.812 CB 1.136 17 residues pruned to eliminate duplicates Z: 16 15.216 1.840 0.602 0.792 1.000 0.800 CB 1.032 16 residues pruned to eliminate duplicates Z: 15 9.311 1.761 0.696 0.527 0.714 0.357 CB 1.135 15 residues pruned to eliminate duplicates Z: 10 18.096 1.976 0.652 0.870 1.000 0.889 CB 1.349 10 residues pruned to eliminate duplicates Z: 12 14.069 1.860 0.513 0.678 1.000 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 17 13.347 1.829 0.424 0.787 0.938 0.750 CB 1.062 17 residues pruned to eliminate duplicates Z: 14 14.936 1.906 0.532 0.706 0.923 0.769 CB 1.274 14 residues pruned to eliminate duplicates Z: 13 13.713 1.879 0.502 0.719 1.000 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 13 12.770 1.895 0.623 0.658 0.833 0.667 CB 1.243 14 residues pruned to eliminate duplicates Z: 17 16.428 1.879 0.633 0.812 0.938 0.750 CB 1.089 17 residues pruned to eliminate duplicates Z: 12 12.261 1.918 0.613 0.760 0.909 0.727 CB 1.043 12 residues pruned to eliminate duplicates Z: 8 5.656 1.538 0.505 0.491 1.000 0.714 CB 0.932 Z: 9 6.848 1.487 0.228 0.752 1.000 0.625 CB 1.059 7 residues pruned to eliminate duplicates Z: 9 3.981 1.469 0.475 0.607 0.625 0.375 O 0.938 9 residues pruned to eliminate duplicates Z: 6 2.716 1.420 0.298 0.666 0.800 0.200 CB 0.706 6 residues pruned to eliminate duplicates Z: 7 5.551 1.503 0.361 0.576 0.833 0.500 CB 1.236 6 residues pruned to eliminate duplicates Z: 9 4.838 1.399 0.298 0.778 0.875 0.125 O 0.842 9 residues pruned to eliminate duplicates Z: 8 4.568 1.351 0.566 0.788 0.714 0.429 O 0.887 8 residues pruned to eliminate duplicates Z: 9 2.996 1.304 0.347 0.353 0.750 0.250 N 0.943 13 residues pruned to eliminate duplicates Z: 7 4.395 1.541 0.197 0.497 0.833 0.500 O 1.171 7 residues pruned to eliminate duplicates Z: 6 5.369 1.798 0.439 0.443 0.800 0.200 CB 1.230 5 residues pruned to eliminate duplicates Z: 6 6.731 1.624 0.292 0.751 1.000 0.600 N 1.147 6 residues pruned to eliminate duplicates Z: 8 7.104 1.615 0.134 0.648 1.000 0.857 N 1.276 9 residues pruned to eliminate duplicates Z: 6 4.300 1.707 -0.132 0.774 0.800 0.400 O 1.273 6 residues pruned to eliminate duplicates Z: 13 17.557 1.830 0.727 0.814 0.917 0.667 N 1.332 14 residues pruned to eliminate duplicates Z: 14 10.748 1.718 0.545 0.762 0.846 0.462 N 1.052 14 residues pruned to eliminate duplicates Z: 16 12.538 1.712 0.505 0.708 0.867 0.600 N 1.200 13 residues pruned to eliminate duplicates Z: 9 11.681 1.674 0.643 0.776 0.875 0.750 N 1.345 9 residues pruned to eliminate duplicates Z: 9 7.263 1.694 0.249 0.661 0.750 0.625 N 1.393 9 residues pruned to eliminate duplicates Z: 8 6.951 1.826 0.882 0.457 0.571 0.429 O 1.397 8 residues pruned to eliminate duplicates Z: 35 18.427 1.923 0.401 0.440 0.882 0.353 CB 1.414 35 residues pruned to eliminate duplicates Z: 11 4.580 1.923 0.427 0.285 0.500 0.300 CB 1.344 11 residues pruned to eliminate duplicates Z: 30 15.041 1.878 0.340 0.431 0.828 0.345 CB 1.441 30 residues pruned to eliminate duplicates Z: 31 16.874 1.935 0.340 0.529 0.833 0.433 CB 1.386 31 residues pruned to eliminate duplicates Z: 29 13.968 1.945 0.391 0.377 0.821 0.429 N 1.355 29 residues pruned to eliminate duplicates Z: 35 14.022 1.944 0.197 0.478 0.735 0.382 CB 1.437 35 residues pruned to eliminate duplicates Z: 32 15.274 1.913 0.305 0.476 0.806 0.323 CB 1.396 32 residues pruned to eliminate duplicates Z: 22 13.309 1.939 0.121 0.495 0.905 0.524 N 1.485 22 residues pruned to eliminate duplicates Z: 33 18.840 1.945 0.346 0.513 0.844 0.531 CB 1.487 33 residues pruned to eliminate duplicates Z: 31 17.886 1.906 0.390 0.560 0.800 0.500 CB 1.453 31 residues pruned to eliminate duplicates Z: 34 19.068 1.930 0.322 0.570 0.848 0.576 CB 1.432 34 residues pruned to eliminate duplicates Z: 8 8.884 1.841 0.357 0.501 1.000 0.571 CA 1.342 8 residues pruned to eliminate duplicates Z: 23 17.967 1.981 0.304 0.586 0.909 0.545 CB 1.502 23 residues pruned to eliminate duplicates Z: 30 19.779 1.874 0.370 0.554 0.931 0.586 CB 1.458 30 residues pruned to eliminate duplicates Z: 32 16.027 1.891 0.282 0.530 0.839 0.323 N 1.374 32 residues pruned to eliminate duplicates Z: 21 16.265 1.967 0.252 0.582 0.950 0.500 CB 1.436 21 residues pruned to eliminate duplicates Z: 23 14.855 1.948 0.184 0.554 0.909 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 26 15.758 1.941 0.214 0.485 0.920 0.480 CB 1.476 26 residues pruned to eliminate duplicates Z: 22 14.924 1.953 0.282 0.495 0.905 0.667 CB 1.444 22 residues pruned to eliminate duplicates Z: 22 14.172 1.979 0.253 0.514 0.810 0.571 CB 1.519 22 residues pruned to eliminate duplicates Z: 25 13.785 1.889 0.277 0.511 0.833 0.625 CB 1.384 25 residues pruned to eliminate duplicates Z: 28 11.503 1.953 0.216 0.422 0.704 0.407 CB 1.438 28 residues pruned to eliminate duplicates Z: 37 16.686 1.896 0.252 0.490 0.889 0.361 CB 1.331 37 residues pruned to eliminate duplicates Z: 26 13.114 1.945 0.294 0.458 0.840 0.480 CB 1.295 26 residues pruned to eliminate duplicates Z: 23 16.084 1.961 0.294 0.519 0.864 0.500 N 1.536 23 residues pruned to eliminate duplicates Z: 13 6.353 1.874 0.017 0.381 0.917 0.250 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 9.591 1.785 0.483 0.705 1.000 0.625 CB 1.063 9 residues pruned to eliminate duplicates Z: 9 7.326 1.673 0.510 0.422 0.875 0.000 N 1.270 8 residues pruned to eliminate duplicates Z: 10 6.857 1.612 0.534 0.666 0.778 0.556 N 1.020 10 residues pruned to eliminate duplicates Z: 8 8.787 1.720 0.495 0.692 0.857 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 11 10.527 1.764 0.272 0.834 1.000 0.600 N 1.112 11 residues pruned to eliminate duplicates Z: 13 14.381 1.796 0.432 0.866 0.917 0.750 N 1.289 13 residues pruned to eliminate duplicates Z: 10 11.119 1.769 0.626 0.555 1.000 0.444 N 1.221 11 residues pruned to eliminate duplicates Z: 15 11.801 1.715 0.369 0.808 0.929 0.571 CB 1.106 16 residues pruned to eliminate duplicates Z: 16 12.404 1.706 0.379 0.775 0.933 0.600 CB 1.144 16 residues pruned to eliminate duplicates Z: 15 11.246 1.844 0.443 0.733 0.786 0.357 CB 1.166 20 residues pruned to eliminate duplicates Z: 20 13.897 1.693 0.460 0.774 0.895 0.737 CB 1.132 20 residues pruned to eliminate duplicates Z: 17 11.372 1.757 0.383 0.783 0.750 0.562 CB 1.216 17 residues pruned to eliminate duplicates Z: 13 9.795 1.794 0.495 0.710 0.833 0.417 CB 1.046 16 residues pruned to eliminate duplicates Z: 16 13.690 1.780 0.464 0.795 1.000 0.733 CB 1.047 16 residues pruned to eliminate duplicates Z: 11 6.792 1.750 0.460 0.406 0.800 0.300 N 1.160 11 residues pruned to eliminate duplicates Z: 12 8.725 1.827 0.382 0.528 0.818 0.545 N 1.239 12 residues pruned to eliminate duplicates Z: 9 4.941 1.690 0.147 0.594 0.875 0.250 CB 0.942 5 residues pruned to eliminate duplicates Z: 24 16.115 1.677 0.457 0.790 0.913 0.522 CB 1.168 22 residues pruned to eliminate duplicates Z: 12 9.115 1.572 0.476 0.818 0.909 0.636 CB 0.989 12 residues pruned to eliminate duplicates Z: 10 14.002 1.809 0.734 0.779 1.000 0.667 CB 1.163 9 residues pruned to eliminate duplicates Z: 21 12.080 1.715 0.448 0.763 0.850 0.550 CB 1.013 21 residues pruned to eliminate duplicates Z: 13 6.501 1.677 0.316 0.541 0.833 0.333 CB 0.980 13 residues pruned to eliminate duplicates Z: 11 11.961 2.038 0.204 0.836 1.000 0.800 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 5.681 1.954 0.185 0.586 0.800 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 11 14.558 2.063 0.355 0.806 1.000 0.800 CB 1.261 11 residues pruned to eliminate duplicates Z: 17 11.979 2.000 0.199 0.633 0.938 0.750 CB 1.175 17 residues pruned to eliminate duplicates Z: 20 11.878 1.997 0.150 0.573 0.842 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 20 10.685 1.970 0.220 0.592 0.684 0.526 CB 1.366 20 residues pruned to eliminate duplicates Z: 22 9.945 1.936 0.319 0.465 0.810 0.524 CB 1.088 22 residues pruned to eliminate duplicates Z: 22 12.868 1.935 0.225 0.567 0.905 0.429 CB 1.227 22 residues pruned to eliminate duplicates Z: 20 13.189 1.982 0.209 0.632 0.842 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 22 16.381 1.980 0.315 0.640 0.905 0.381 CB 1.332 22 residues pruned to eliminate duplicates Z: 19 13.691 2.038 0.312 0.644 0.889 0.500 CB 1.187 19 residues pruned to eliminate duplicates Z: 22 15.839 1.962 0.363 0.601 0.857 0.381 CB 1.370 27 residues pruned to eliminate duplicates Z: 8 5.229 1.684 0.429 0.433 0.714 0.429 N 1.233 8 residues pruned to eliminate duplicates Z: 22 13.235 1.946 0.299 0.555 0.857 0.286 CB 1.264 22 residues pruned to eliminate duplicates Z: 23 15.321 1.974 0.269 0.585 0.909 0.364 CB 1.323 21 residues pruned to eliminate duplicates Z: 11 5.954 1.640 0.134 0.519 0.800 0.500 N 1.243 11 residues pruned to eliminate duplicates Z: 23 15.844 1.980 0.329 0.609 0.864 0.409 CB 1.340 23 residues pruned to eliminate duplicates Z: 9 9.394 1.784 0.466 0.632 0.875 0.375 N 1.282 10 residues pruned to eliminate duplicates Z: 10 9.047 1.804 0.435 0.607 0.778 0.444 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 9.661 1.889 0.282 0.521 1.000 0.125 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 11.838 1.740 0.511 0.840 1.000 0.714 N 1.270 10 residues pruned to eliminate duplicates Z: 19 15.986 1.719 0.573 0.817 0.889 0.667 CB 1.190 19 residues pruned to eliminate duplicates Z: 9 7.396 1.608 0.363 0.675 0.875 0.500 N 1.161 9 residues pruned to eliminate duplicates Z: 10 13.956 1.872 0.820 0.626 1.000 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 21 13.847 1.827 0.574 0.664 0.900 0.600 CB 1.027 21 residues pruned to eliminate duplicates Z: 10 14.159 1.987 0.547 0.623 0.889 0.333 N 1.537 10 residues pruned to eliminate duplicates Z: 17 16.663 1.812 0.536 0.847 0.875 0.625 CB 1.270 17 residues pruned to eliminate duplicates Z: 13 13.213 1.797 0.843 0.805 0.833 0.583 CB 1.059 19 residues pruned to eliminate duplicates Z: 12 10.200 1.707 0.674 0.549 0.818 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 16 10.643 1.879 0.549 0.501 0.867 0.467 CB 1.088 16 residues pruned to eliminate duplicates Z: 10 13.208 1.867 0.959 0.796 1.000 0.444 CB 0.929 10 residues pruned to eliminate duplicates Z: 12 8.382 1.829 0.583 0.752 0.818 0.455 CB 0.852 12 residues pruned to eliminate duplicates Z: 11 9.533 1.908 0.681 0.808 0.900 0.600 CB 0.799 11 residues pruned to eliminate duplicates Z: 17 14.547 1.761 0.752 0.883 0.938 0.750 CB 0.909 17 residues pruned to eliminate duplicates Z: 11 11.350 1.863 0.909 0.809 0.900 0.800 CB 0.856 11 residues pruned to eliminate duplicates Z: 12 13.350 1.719 0.556 0.813 1.000 0.636 CA 1.147 12 residues pruned to eliminate duplicates Z: 17 17.204 1.794 0.687 0.806 0.938 0.688 CB 1.161 17 residues pruned to eliminate duplicates Z: 16 15.461 1.843 0.542 0.872 0.867 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 13 19.946 1.835 1.001 0.903 1.000 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 24 23.363 1.723 0.728 0.849 0.957 0.783 N 1.269 23 residues pruned to eliminate duplicates Z: 12 14.259 1.631 0.924 0.796 1.000 0.636 CA 1.057 12 residues pruned to eliminate duplicates Z: 15 14.644 1.683 0.623 0.812 0.929 0.429 N 1.177 15 residues pruned to eliminate duplicates Z: 18 19.131 1.757 0.680 0.884 1.000 0.706 CB 1.136 18 residues pruned to eliminate duplicates Z: 6 7.770 1.877 0.068 0.705 1.000 0.600 O 1.438 6 residues pruned to eliminate duplicates Z: 6 5.465 1.856 -0.073 0.599 1.000 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 12 4.815 1.637 0.075 0.333 1.000 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 7 4.053 1.866 -0.007 0.439 0.833 0.333 CB 1.142 7 residues pruned to eliminate duplicates Z: 11 7.439 1.713 0.168 0.518 0.800 0.300 CB 1.443 11 residues pruned to eliminate duplicates Z: 10 6.390 1.756 0.040 0.570 0.889 0.333 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 11.628 1.759 0.500 0.655 1.000 0.286 N 1.441 9 residues pruned to eliminate duplicates Z: 10 8.833 1.705 0.038 0.742 1.000 0.556 O 1.340 10 residues pruned to eliminate duplicates Z: 12 4.728 1.699 0.020 0.467 0.727 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 14 39.912 2.197 1.032 0.851 1.000 0.846 N 1.836 15 residues pruned to eliminate duplicates Z: 13 31.685 2.170 0.739 0.859 1.000 0.750 CB 1.783 13 residues pruned to eliminate duplicates Z: 18 39.159 2.130 0.862 0.914 1.000 0.824 CB 1.693 18 residues pruned to eliminate duplicates Z: 15 34.241 2.133 0.820 0.815 1.000 0.929 CA 1.792 15 residues pruned to eliminate duplicates Z: 10 26.382 2.085 0.677 0.910 1.000 1.000 O 1.784 10 residues pruned to eliminate duplicates Z: 17 31.592 2.067 0.902 0.769 0.938 0.750 CA 1.689 17 residues pruned to eliminate duplicates Z: 9 18.823 2.158 0.664 0.669 0.875 0.875 CB 1.811 9 residues pruned to eliminate duplicates Z: 16 26.655 2.065 0.685 0.829 0.867 0.667 N 1.717 16 residues pruned to eliminate duplicates Z: 17 34.393 2.173 0.731 0.812 1.000 1.000 CA 1.742 17 residues pruned to eliminate duplicates Z: 18 26.731 2.067 0.920 0.795 0.824 0.588 CB 1.532 18 residues pruned to eliminate duplicates Z: 22 17.687 1.862 0.626 0.642 0.905 0.667 CB 1.234 22 residues pruned to eliminate duplicates Z: 17 26.860 2.159 0.815 0.797 0.812 0.438 CB 1.626 17 residues pruned to eliminate duplicates Z: 17 19.609 1.943 0.785 0.672 0.812 0.500 CB 1.485 16 residues pruned to eliminate duplicates Z: 19 31.235 2.146 0.842 0.852 0.889 0.611 CB 1.549 19 residues pruned to eliminate duplicates Z: 12 16.885 2.004 0.824 0.823 0.727 0.455 CB 1.447 12 residues pruned to eliminate duplicates Z: 18 22.259 1.898 0.860 0.724 0.941 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 16 25.999 1.970 0.982 0.778 0.867 0.600 CB 1.552 16 residues pruned to eliminate duplicates Z: 13 16.067 1.968 0.946 0.617 0.750 0.500 N 1.445 14 residues pruned to eliminate duplicates Z: 21 28.568 2.068 0.973 0.808 0.800 0.550 CB 1.496 21 residues pruned to eliminate duplicates Z: 22 25.050 1.926 0.948 0.655 0.857 0.571 N 1.471 22 residues pruned to eliminate duplicates Z: 10 9.869 2.005 0.298 0.498 0.778 0.667 CB 1.628 10 residues pruned to eliminate duplicates Z: 6 10.704 2.363 0.271 0.627 0.800 0.800 N 1.768 13 residues pruned to eliminate duplicates Z: 7 14.573 1.947 0.744 0.762 0.833 0.833 CB 1.666 6 residues pruned to eliminate duplicates Z: 7 11.882 1.986 0.635 0.645 0.833 0.833 CA 1.565 7 residues pruned to eliminate duplicates Z: 6 9.235 1.976 0.612 0.748 1.000 1.000 CB 1.039 6 residues pruned to eliminate duplicates Z: 9 11.653 2.104 0.722 0.570 0.750 0.750 N 1.417 9 residues pruned to eliminate duplicates Z: 10 10.760 1.910 0.414 0.706 0.889 0.444 CB 1.239 9 residues pruned to eliminate duplicates Z: 14 19.255 2.147 0.641 0.787 0.923 0.462 CB 1.276 14 residues pruned to eliminate duplicates Z: 9 9.361 2.036 0.434 0.567 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 21 17.149 2.154 0.436 0.642 0.850 0.550 CB 1.278 20 residues pruned to eliminate duplicates Z: 13 22.612 2.217 0.557 0.884 1.000 0.833 CB 1.366 13 residues pruned to eliminate duplicates Z: 26 16.510 2.117 0.441 0.547 0.960 0.560 CB 1.077 26 residues pruned to eliminate duplicates Z: 17 20.266 2.234 0.539 0.753 1.000 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 30 17.603 2.053 0.542 0.531 0.931 0.517 CB 1.076 30 residues pruned to eliminate duplicates Z: 22 17.551 2.115 0.499 0.568 0.952 0.619 CB 1.188 22 residues pruned to eliminate duplicates Z: 20 19.515 2.164 0.758 0.645 1.000 0.632 CB 1.028 20 residues pruned to eliminate duplicates Z: 12 8.497 2.020 0.713 0.369 0.818 0.455 CB 1.042 12 residues pruned to eliminate duplicates Z: 14 11.025 2.208 0.708 0.537 0.923 0.385 CB 0.847 14 residues pruned to eliminate duplicates Z: 17 21.180 2.276 0.706 0.669 1.000 0.750 CB 1.166 17 residues pruned to eliminate duplicates Z: 28 19.561 2.104 0.529 0.631 0.926 0.667 CB 1.117 28 residues pruned to eliminate duplicates Z: 15 13.638 2.128 0.774 0.487 0.857 0.500 CB 1.141 15 residues pruned to eliminate duplicates Z: 24 22.253 2.076 0.734 0.593 0.957 0.522 CB 1.233 24 residues pruned to eliminate duplicates Z: 28 18.615 2.044 0.693 0.516 0.926 0.481 CB 1.101 28 residues pruned to eliminate duplicates Z: 28 17.976 2.090 0.611 0.566 0.852 0.630 CB 1.132 31 residues pruned to eliminate duplicates Z: 6 2.692 1.376 0.514 0.410 0.600 0.400 O 1.057 6 residues pruned to eliminate duplicates Z: 20 13.981 1.997 0.665 0.491 0.947 0.474 CB 1.027 20 residues pruned to eliminate duplicates Z: 12 6.344 1.858 0.473 0.328 0.909 0.455 CB 0.928 12 residues pruned to eliminate duplicates Z: 30 18.856 2.082 0.584 0.529 0.966 0.724 CB 1.068 30 residues pruned to eliminate duplicates Z: 12 5.917 1.869 0.210 0.371 1.000 0.636 CB 0.906 12 residues pruned to eliminate duplicates Z: 25 9.588 2.023 0.486 0.397 0.792 0.583 CB 0.917 25 residues pruned to eliminate duplicates Z: 10 2.580 1.662 -0.048 0.206 0.778 0.556 CB 0.990 5 residues pruned to eliminate duplicates Z: 7 6.890 1.818 1.009 0.282 0.667 0.500 CA 1.478 Z: 11 16.760 2.133 0.249 0.741 1.000 0.800 N 1.603 18 residues pruned to eliminate duplicates Z: 15 16.794 2.119 0.390 0.624 0.857 0.571 N 1.581 15 residues pruned to eliminate duplicates Z: 11 13.269 2.225 0.440 0.427 1.000 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 14.659 2.160 0.547 0.562 0.818 0.636 CB 1.521 19 residues pruned to eliminate duplicates Z: 14 21.987 2.185 0.398 0.684 1.000 0.846 CB 1.686 14 residues pruned to eliminate duplicates Z: 12 16.813 2.193 0.253 0.621 1.000 0.818 CB 1.646 12 residues pruned to eliminate duplicates Z: 9 11.027 1.744 0.504 0.796 0.875 0.625 N 1.310 10 residues pruned to eliminate duplicates Z: 11 14.492 2.036 0.457 0.822 0.900 0.800 N 1.299 11 residues pruned to eliminate duplicates Z: 12 16.079 1.915 0.361 0.807 0.909 0.636 CB 1.566 13 residues pruned to eliminate duplicates Z: 7 4.534 1.741 0.120 0.664 0.833 0.500 N 0.978 5 residues pruned to eliminate duplicates Z: 12 19.345 1.993 0.478 0.791 1.000 0.636 N 1.534 12 residues pruned to eliminate duplicates Z: 8 2.982 1.644 0.388 0.233 0.714 0.571 N 0.944 7 residues pruned to eliminate duplicates Z: 11 7.583 1.606 0.495 0.531 0.900 0.200 N 1.077 7 residues pruned to eliminate duplicates Z: 6 2.817 1.667 0.479 0.295 0.800 0.400 CB 0.803 6 residues pruned to eliminate duplicates Z: 9 5.843 1.858 0.116 0.434 0.875 0.375 CB 1.219 9 residues pruned to eliminate duplicates Z: 14 9.194 1.820 0.409 0.675 0.923 0.615 CB 0.916 17 residues pruned to eliminate duplicates Z: 8 6.260 1.761 0.113 0.852 1.000 0.857 CB 0.892 8 residues pruned to eliminate duplicates Z: 9 12.719 2.068 0.472 0.590 0.875 0.750 CB 1.548 10 residues pruned to eliminate duplicates Z: 13 9.374 1.848 0.037 0.766 0.917 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 12 6.919 1.897 0.503 0.556 0.909 0.636 CB 0.763 12 residues pruned to eliminate duplicates Z: 13 9.444 1.942 0.417 0.450 0.917 0.500 CB 1.138 13 residues pruned to eliminate duplicates Z: 9 13.748 2.064 0.605 0.642 0.875 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 10 9.649 1.974 0.620 0.532 0.889 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 3.853 1.726 0.903 0.072 0.667 0.333 N 1.025 10 residues pruned to eliminate duplicates 6 1.725 1.871 0.118 0.100 0.600 0.600 CB 1.025 ? Z: 8 8.118 1.644 0.219 0.755 1.000 0.571 CB 1.219 9 residues pruned to eliminate duplicates Z: 8 7.381 1.646 0.187 0.629 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 7.198 1.674 0.141 0.652 1.000 0.714 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 7.358 1.617 0.253 0.683 0.875 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 9.881 1.801 0.529 0.753 1.000 0.800 N 1.281 7 residues pruned to eliminate duplicates Z: 9 8.093 1.794 0.291 0.513 0.875 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 9 10.151 1.828 0.389 0.582 1.000 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 5.858 1.743 0.588 0.366 0.800 0.200 N 1.366 Z: 6 4.398 1.368 0.638 0.758 0.800 0.800 CB 0.873 405 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 7 E: 7 F: 10 G: 20 H: 6 I: 12 J: 9 K: 10 L: 15 M: 17 N: 11 O: 40 P: 25 Q: 22 R: 24 S: 11 T: 21 U: 10 V: 35 W: 39 X: 17 Y: 10 Z: 6 CC for partial structure against native data = 21.32 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.538, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.619, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.698, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, 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 = 0.699, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3340 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 694 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.025 1.885 0.134 0.352 0.571 0.429 CB 1.463 B: 14 20.443 2.216 0.679 0.792 0.923 0.538 CB 1.278 C: 10 9.445 2.020 0.333 0.488 0.778 0.333 CB 1.521 8 residues pruned to eliminate duplicates D: 12 10.043 1.806 0.368 0.798 0.909 0.636 CB 1.039 E: 16 13.703 1.836 0.509 0.853 1.000 0.733 CB 0.944 F: 14 25.985 1.930 0.958 0.904 1.000 0.538 CB 1.358 G: 11 4.983 1.888 0.371 0.405 0.600 0.600 N 1.121 H: 30 16.221 1.963 0.301 0.540 0.759 0.517 CB 1.494 I: 16 32.358 2.072 0.693 0.887 1.000 1.000 CB 1.717 10 residues pruned to eliminate duplicates J: 14 22.491 1.972 0.865 0.842 0.846 0.692 N 1.494 14 residues pruned to eliminate duplicates K: 6 6.067 1.887 0.273 0.783 0.800 0.800 CB 1.100 6 residues pruned to eliminate duplicates L: 22 25.058 1.966 0.713 0.730 0.905 0.524 CB 1.459 22 residues pruned to eliminate duplicates M: 14 15.190 1.929 0.562 0.815 1.000 0.769 CB 1.063 14 residues pruned to eliminate duplicates N: 8 12.664 1.798 0.615 0.863 0.857 0.571 N 1.411 7 residues pruned to eliminate duplicates O: 10 6.962 1.895 0.129 0.543 0.889 0.778 CB 1.170 P: 32 17.376 2.066 0.618 0.524 0.903 0.581 CB 1.009 14 residues pruned to eliminate duplicates Q: 8 8.287 1.995 0.516 0.635 0.857 0.571 CB 1.065 R: 20 30.766 2.050 0.715 0.833 0.947 0.737 N 1.589 20 residues pruned to eliminate duplicates S: 11 9.961 1.963 0.050 0.844 1.000 0.900 CB 1.136 T: 31 17.343 1.946 0.359 0.565 0.800 0.533 CB 1.406 30 residues pruned to eliminate duplicates U: 15 9.370 2.166 0.350 0.495 0.714 0.286 CB 1.205 8 residues pruned to eliminate duplicates V: 21 35.016 2.086 0.711 0.863 0.950 0.800 CB 1.695 20 residues pruned to eliminate duplicates 6 1.838 1.705 -0.060 0.570 0.600 0.400 CB 0.799 ? W: 8 6.024 1.537 0.215 0.533 1.000 0.286 O 1.181 X: 6 2.613 1.213 0.153 0.549 1.000 0.400 CA 0.797 Y: 17 18.043 1.838 0.662 0.820 1.000 0.688 CB 1.119 16 residues pruned to eliminate duplicates Z: 10 12.207 1.890 0.514 0.795 1.000 0.556 N 1.098 Z: 13 13.924 1.914 0.180 0.805 1.000 0.500 CB 1.363 18 residues pruned to eliminate duplicates Z: 10 9.714 1.788 0.241 0.555 1.000 0.667 CB 1.384 Z: 6 3.994 1.560 0.353 0.464 0.800 0.800 CB 1.098 Z: 7 7.945 1.859 0.211 0.616 1.000 0.833 CB 1.292 Z: 23 15.784 1.965 0.250 0.523 0.909 0.636 N 1.473 24 residues pruned to eliminate duplicates Z: 11 9.330 1.885 0.226 0.905 1.000 1.000 CB 0.908 11 residues pruned to eliminate duplicates Z: 18 10.098 2.134 0.386 0.368 0.647 0.294 CB 1.474 14 residues pruned to eliminate duplicates Z: 6 4.118 1.720 0.068 0.681 1.000 0.400 CB 0.849 Z: 20 36.991 2.034 0.931 0.863 0.947 0.737 N 1.673 19 residues pruned to eliminate duplicates Z: 6 5.961 1.878 1.292 0.269 0.800 0.200 CB 1.006 Z: 15 18.031 2.140 0.492 0.818 1.000 0.643 CB 1.145 15 residues pruned to eliminate duplicates Z: 8 6.948 1.917 0.607 0.629 1.000 1.000 CB 0.755 Z: 9 12.690 1.825 0.703 0.784 0.750 0.750 O 1.499 9 residues pruned to eliminate duplicates Z: 23 20.291 1.828 0.495 0.880 0.955 0.682 CB 1.202 Z: 9 3.956 1.726 -0.023 0.538 1.000 0.625 CB 0.800 Z: 20 11.253 1.912 0.330 0.549 0.737 0.526 CB 1.313 20 residues pruned to eliminate duplicates Z: 13 23.106 1.980 0.504 0.876 1.000 0.917 CA 1.628 13 residues pruned to eliminate duplicates Z: 11 7.051 1.930 0.142 0.874 1.000 0.800 CB 0.736 11 residues pruned to eliminate duplicates Z: 12 6.336 1.459 0.488 0.797 0.818 0.364 CB 0.829 Z: 16 7.675 1.907 0.506 0.376 0.800 0.533 CB 0.984 22 residues pruned to eliminate duplicates Z: 9 18.417 2.025 0.475 0.857 1.000 0.750 CB 1.607 12 residues pruned to eliminate duplicates Z: 12 13.858 1.985 0.390 0.608 1.000 0.727 CB 1.368 12 residues pruned to eliminate duplicates Z: 13 26.581 1.988 1.129 0.763 0.917 0.750 CB 1.566 13 residues pruned to eliminate duplicates Z: 14 15.850 1.844 0.303 0.751 1.000 0.615 CB 1.462 13 residues pruned to eliminate duplicates Z: 8 2.545 1.694 0.137 0.393 0.571 0.429 CB 0.978 Z: 20 20.690 1.971 0.874 0.756 0.737 0.526 CB 1.389 20 residues pruned to eliminate duplicates Z: 11 8.824 1.659 0.375 0.658 0.800 0.600 CB 1.322 Z: 18 10.141 1.754 0.574 0.789 0.765 0.471 CB 0.904 Z: 12 24.303 2.093 0.572 0.876 0.909 0.818 N 1.781 12 residues pruned to eliminate duplicates Z: 8 6.249 1.670 0.586 0.688 0.857 0.286 CA 0.875 8 residues pruned to eliminate duplicates Z: 15 12.489 1.724 0.446 0.821 0.857 0.571 N 1.183 15 residues pruned to eliminate duplicates Z: 7 4.019 1.606 -0.128 0.620 1.000 0.667 CB 1.046 Z: 8 3.612 1.528 0.381 0.258 0.714 0.286 CA 1.194 Z: 16 19.406 1.868 0.748 0.880 1.000 0.933 CB 1.112 16 residues pruned to eliminate duplicates Z: 7 3.295 1.414 0.618 0.154 1.000 0.500 CB 0.899 Z: 7 3.992 1.784 0.315 0.480 0.667 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 8 4.728 1.990 0.493 0.763 0.857 0.714 CB 0.556 8 residues pruned to eliminate duplicates Z: 9 4.940 1.719 0.186 0.275 0.875 0.625 CB 1.263 6 residues pruned to eliminate duplicates Z: 7 7.705 1.863 0.480 0.723 1.000 0.667 CB 0.932 6 1.810 1.511 0.533 0.364 0.400 0.400 N 1.011 ? Z: 16 17.033 1.780 0.683 0.775 0.933 0.667 CB 1.233 16 residues pruned to eliminate duplicates Z: 19 16.784 1.941 0.498 0.602 0.889 0.611 N 1.388 19 residues pruned to eliminate duplicates Z: 23 16.934 2.138 0.698 0.604 0.909 0.545 CB 0.991 23 residues pruned to eliminate duplicates Z: 13 7.468 1.802 0.346 0.540 0.750 0.500 CB 1.140 Z: 14 20.580 2.212 0.724 0.811 0.923 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 9 12.977 1.860 0.824 0.748 1.000 0.625 CB 1.084 7 residues pruned to eliminate duplicates Z: 15 11.127 1.779 0.252 0.835 1.000 0.929 CB 1.000 15 residues pruned to eliminate duplicates Z: 9 2.741 1.643 -0.095 0.372 0.750 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 6 8.755 2.361 -0.017 0.577 0.800 0.400 CB 1.958 6 residues pruned to eliminate duplicates Z: 8 9.182 1.792 0.290 0.861 1.000 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 21 15.911 1.823 0.259 0.840 0.950 0.750 CB 1.217 20 residues pruned to eliminate duplicates Z: 7 11.364 1.823 0.683 0.732 0.833 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 9 9.857 1.760 0.158 0.854 1.000 0.750 CB 1.263 6 residues pruned to eliminate duplicates Z: 11 5.936 1.642 0.588 0.413 0.700 0.300 CB 1.126 Z: 18 34.380 2.044 1.054 0.912 1.000 0.882 CB 1.407 17 residues pruned to eliminate duplicates Z: 9 9.693 1.671 0.555 0.621 0.875 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 23 13.108 1.935 0.304 0.414 0.864 0.500 N 1.404 23 residues pruned to eliminate duplicates Z: 11 9.836 1.684 0.794 0.702 0.800 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 19 6.853 1.645 0.445 0.280 0.722 0.333 CB 1.206 19 residues pruned to eliminate duplicates Z: 8 2.752 1.688 0.306 0.334 0.714 0.429 CB 0.793 8 residues pruned to eliminate duplicates Z: 6 8.652 1.699 0.354 0.852 1.000 1.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 19 17.901 1.990 0.262 0.645 1.000 0.833 CB 1.466 19 residues pruned to eliminate duplicates Z: 11 9.438 1.925 0.364 0.798 1.000 0.500 CB 0.876 10 residues pruned to eliminate duplicates Z: 17 25.455 1.879 0.872 0.856 1.000 0.750 CB 1.335 17 residues pruned to eliminate duplicates Z: 7 5.308 1.603 -0.007 0.838 1.000 0.667 CB 1.017 Z: 21 28.720 2.027 0.683 0.839 0.950 0.900 CB 1.481 21 residues pruned to eliminate duplicates Z: 17 14.748 1.810 0.316 0.861 1.000 0.875 CB 1.137 17 residues pruned to eliminate duplicates Z: 10 13.888 1.864 0.832 0.619 0.889 0.667 CA 1.362 9 residues pruned to eliminate duplicates Z: 10 3.605 1.673 0.077 0.186 0.778 0.333 N 1.250 Z: 27 17.909 1.916 0.406 0.535 0.885 0.500 N 1.425 27 residues pruned to eliminate duplicates Z: 12 11.368 1.973 0.243 0.628 0.909 0.636 CB 1.362 Z: 12 7.038 1.953 0.298 0.295 0.909 0.727 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 5.568 1.387 0.669 0.685 0.833 0.833 N 0.994 Z: 16 33.974 2.102 0.824 0.880 0.933 0.867 CB 1.776 17 residues pruned to eliminate duplicates Z: 11 11.198 1.977 0.273 0.823 1.000 0.800 CB 1.063 11 residues pruned to eliminate duplicates Z: 9 3.358 1.726 0.179 0.155 0.750 0.375 N 1.187 Z: 6 4.574 1.491 0.355 0.463 0.800 0.600 O 1.314 Z: 17 14.274 1.751 0.326 0.888 1.000 0.875 CB 1.108 17 residues pruned to eliminate duplicates Z: 8 9.935 1.525 1.139 0.819 1.000 0.714 N 0.872 7 residues pruned to eliminate duplicates Z: 29 24.774 2.144 0.887 0.563 0.929 0.643 CB 1.172 32 residues pruned to eliminate duplicates Z: 6 4.204 1.422 0.402 0.545 0.800 0.600 O 1.128 Z: 12 8.019 1.676 0.492 0.544 0.909 0.273 CB 1.019 7 residues pruned to eliminate duplicates Z: 10 3.695 1.391 0.539 0.271 0.667 0.222 C 1.119 Z: 10 5.231 1.625 0.523 0.872 1.000 0.889 CB 0.513 Z: 11 11.583 1.987 0.236 0.844 1.000 0.800 CB 1.110 11 residues pruned to eliminate duplicates Z: 10 4.407 1.700 -0.008 0.510 0.778 0.333 CB 1.110 8 residues pruned to eliminate duplicates Z: 16 15.047 1.837 0.595 0.837 0.933 0.800 CB 1.063 16 residues pruned to eliminate duplicates Z: 6 6.069 1.645 0.436 0.492 1.000 1.000 N 1.158 6 residues pruned to eliminate duplicates Z: 20 11.372 1.876 0.006 0.630 0.895 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 21 11.575 1.915 0.186 0.619 0.900 0.600 CB 1.131 21 residues pruned to eliminate duplicates Z: 6 8.578 1.688 0.944 0.782 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 8 4.174 1.713 0.046 0.466 0.714 0.429 O 1.276 Z: 9 15.864 1.923 0.805 0.874 0.875 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 4.356 1.642 0.132 0.257 0.778 0.556 CB 1.328 8 residues pruned to eliminate duplicates Z: 7 8.343 1.871 0.045 0.664 1.000 0.833 CA 1.497 6 1.294 0.942 0.857 0.439 1.000 0.600 O 0.352 ? Z: 9 11.538 1.797 0.193 0.828 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 11 9.714 1.713 0.242 0.757 1.000 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 28 12.030 1.942 0.540 0.428 0.704 0.370 CB 1.186 29 residues pruned to eliminate duplicates Z: 10 9.443 1.835 0.375 0.733 1.000 0.444 CB 1.012 10 residues pruned to eliminate duplicates Z: 14 6.897 1.412 0.351 0.761 0.923 0.615 CB 0.861 12 residues pruned to eliminate duplicates Z: 17 22.545 1.872 0.612 0.864 1.000 0.562 N 1.370 17 residues pruned to eliminate duplicates Z: 18 13.727 1.808 0.394 0.849 0.882 0.529 CB 1.110 18 residues pruned to eliminate duplicates Z: 8 6.956 1.926 0.639 0.752 0.857 0.571 CB 0.776 Z: 9 3.610 1.607 0.483 0.352 0.625 0.375 CB 1.006 9 residues pruned to eliminate duplicates Z: 7 4.472 1.757 0.177 0.597 0.833 0.500 CB 0.966 4 residues pruned to eliminate duplicates 6 0.046 1.431 -0.375 0.506 1.000 1.000 CB 0.023 ? 6 1.291 1.673 -0.054 0.472 0.600 0.400 CB 0.626 ? Z: 8 6.076 1.521 0.356 0.666 1.000 0.857 CA 0.955 8 residues pruned to eliminate duplicates Z: 6 4.902 1.642 0.777 0.729 0.800 0.600 N 0.764 Z: 19 13.238 1.764 0.636 0.729 0.722 0.444 CB 1.218 19 residues pruned to eliminate duplicates Z: 23 22.209 1.834 0.532 0.896 0.955 0.727 CB 1.264 24 residues pruned to eliminate duplicates Z: 6 3.305 1.749 0.425 0.290 0.600 0.400 CB 1.251 Z: 10 9.474 1.653 0.718 0.477 0.889 0.778 CB 1.281 8 residues pruned to eliminate duplicates Z: 14 23.776 2.143 0.972 0.861 1.000 0.615 CB 1.146 14 residues pruned to eliminate duplicates Z: 6 2.641 1.757 0.284 0.336 0.600 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 7 3.460 1.516 0.178 0.463 0.833 0.667 CB 0.986 Z: 16 17.479 1.897 0.575 0.915 0.933 0.800 CB 1.144 16 residues pruned to eliminate duplicates Z: 10 7.980 1.745 0.071 0.728 0.889 0.333 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 5.424 1.628 0.253 0.533 0.857 0.714 CB 1.136 Z: 11 14.343 2.282 0.453 0.742 0.900 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 6 5.021 1.430 0.385 0.559 1.000 0.400 O 1.071 Z: 23 17.794 1.831 0.298 0.837 0.955 0.682 CB 1.251 23 residues pruned to eliminate duplicates Z: 10 7.471 1.549 0.229 0.620 1.000 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 10 5.679 1.635 0.098 0.627 1.000 0.556 CB 0.935 9 residues pruned to eliminate duplicates Z: 10 4.068 1.517 0.321 0.492 0.778 0.333 CB 0.877 Z: 6 8.045 1.950 0.240 0.537 1.000 0.400 O 1.435 Z: 9 6.299 1.750 0.176 0.484 0.875 0.750 CB 1.257 Z: 6 5.410 1.724 0.726 0.476 0.800 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 8 10.464 2.002 0.941 0.779 1.000 1.000 CB 0.795 Z: 13 12.655 1.869 0.371 0.882 1.000 0.917 CB 1.031 13 residues pruned to eliminate duplicates 6 1.821 1.417 0.432 0.266 0.600 0.400 N 0.873 ? Z: 10 5.423 1.447 0.262 0.644 0.889 0.667 N 0.974 Z: 27 22.753 2.178 0.672 0.575 1.000 0.692 CB 1.140 27 residues pruned to eliminate duplicates Z: 6 4.631 1.597 0.303 0.512 0.800 0.400 CB 1.229 Z: 7 6.867 1.989 0.268 0.536 0.833 0.500 CB 1.287 6 residues pruned to eliminate duplicates Z: 16 17.699 1.819 0.650 0.892 1.000 0.733 CB 1.094 16 residues pruned to eliminate duplicates Z: 12 16.353 1.784 0.689 0.825 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 23 21.428 2.089 0.634 0.587 0.864 0.591 CB 1.426 28 residues pruned to eliminate duplicates Z: 7 3.706 1.269 0.309 0.576 0.833 0.333 CB 1.016 7 residues pruned to eliminate duplicates Z: 7 4.002 1.760 0.110 0.560 1.000 0.833 CB 0.790 Z: 23 24.809 1.820 0.634 0.886 0.955 0.545 N 1.345 23 residues pruned to eliminate duplicates Z: 7 5.527 1.609 0.363 0.424 0.833 0.500 O 1.337 Z: 7 2.375 1.531 0.111 0.246 0.833 0.500 CB 0.917 Z: 14 8.640 1.686 0.311 0.568 0.923 0.692 CB 1.100 14 residues pruned to eliminate duplicates Z: 6 2.587 1.457 0.597 0.352 0.600 0.400 C 0.973 6 1.544 1.624 0.372 0.255 0.400 0.200 CB 1.027 ? Z: 22 26.376 2.026 0.958 0.863 0.905 0.571 CB 1.177 22 residues pruned to eliminate duplicates Z: 8 5.534 1.809 0.797 0.348 0.714 0.429 CB 1.062 Z: 15 11.316 1.877 0.290 0.614 0.857 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 2.559 1.749 0.396 0.443 0.714 0.429 CB 0.588 Z: 7 7.469 1.705 0.526 0.865 1.000 1.000 CB 0.858 Z: 8 4.683 1.599 0.126 0.830 1.000 0.714 N 0.739 Z: 14 22.443 1.968 0.719 0.871 1.000 0.769 N 1.341 14 residues pruned to eliminate duplicates Z: 11 5.852 1.617 0.552 0.175 0.800 0.300 CB 1.365 10 residues pruned to eliminate duplicates Z: 6 4.748 1.232 1.162 0.471 1.000 1.000 N 0.821 Z: 12 10.130 1.755 0.256 0.866 0.909 0.727 N 1.116 9 residues pruned to eliminate duplicates 6 1.262 1.590 0.507 0.451 0.800 0.800 CB 0.310 ? Z: 9 3.446 1.849 0.077 0.856 0.875 0.750 CB 0.516 Z: 6 5.680 1.472 0.761 0.533 0.800 0.600 N 1.185 Z: 15 31.652 2.083 0.909 0.847 1.000 0.857 CB 1.580 15 residues pruned to eliminate duplicates Z: 20 15.052 1.767 0.543 0.808 0.895 0.526 CB 1.082 20 residues pruned to eliminate duplicates Z: 11 9.254 2.002 -0.076 0.603 1.000 0.500 CB 1.435 11 residues pruned to eliminate duplicates Z: 6 2.997 1.622 0.160 0.420 0.800 0.600 CB 0.968 Z: 10 7.243 1.598 0.619 0.610 0.778 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 24 16.062 2.001 0.580 0.535 0.826 0.609 CB 1.240 24 residues pruned to eliminate duplicates Z: 8 2.208 1.309 0.150 0.371 0.714 0.429 CB 0.890 Z: 6 3.293 1.801 -0.157 0.569 1.000 0.600 CB 0.907 Z: 8 3.946 1.658 0.557 0.448 0.714 0.571 N 0.853 5 residues pruned to eliminate duplicates Z: 14 9.716 1.761 0.480 0.734 0.923 0.385 CB 0.907 14 residues pruned to eliminate duplicates Z: 7 3.421 1.698 0.113 0.332 0.833 0.500 CB 1.066 Z: 15 9.018 1.720 0.217 0.614 0.929 0.500 CB 1.113 16 residues pruned to eliminate duplicates Z: 8 6.681 1.713 0.326 0.576 0.857 0.571 CB 1.205 Z: 6 2.163 1.378 0.575 0.622 0.800 0.600 CB 0.496 Z: 8 4.600 1.695 0.040 0.569 0.857 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 3.658 1.677 0.060 0.594 0.800 0.400 CB 1.052 4 residues pruned to eliminate duplicates Z: 17 16.578 1.837 0.569 0.797 1.000 0.750 CB 1.109 16 residues pruned to eliminate duplicates Z: 7 15.274 1.818 0.838 0.871 1.000 0.667 CB 1.361 Z: 6 4.495 1.390 0.852 0.779 0.800 0.800 CB 0.763 Z: 11 2.984 1.638 0.004 0.333 0.800 0.500 CB 0.861 Z: 6 4.346 1.232 0.517 0.729 1.000 0.800 O 0.846 Z: 8 3.514 1.453 0.183 0.463 0.857 0.429 C 0.936 Z: 10 8.265 1.620 0.729 0.720 0.778 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 8 3.782 1.453 0.109 0.492 1.000 0.714 N 0.895 Z: 6 2.334 1.384 0.589 0.286 0.600 0.600 O 1.007 Z: 6 4.593 1.651 0.275 0.660 1.000 0.800 CB 0.841 Z: 7 3.056 1.353 0.358 0.417 1.000 0.500 CB 0.740 Z: 8 9.196 1.934 0.033 0.704 1.000 0.571 CB 1.446 8 residues pruned to eliminate duplicates Z: 8 3.019 1.713 0.070 0.390 0.714 0.429 CB 0.980 4 residues pruned to eliminate duplicates Z: 6 3.182 1.300 0.198 0.621 0.800 0.400 N 1.020 Z: 8 4.312 1.356 0.795 0.462 0.714 0.571 CB 0.974 Z: 6 4.119 1.641 0.386 0.416 0.800 0.400 N 1.105 Z: 6 3.202 1.779 0.532 0.676 0.600 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 16 10.897 1.819 0.518 0.568 0.800 0.333 CB 1.193 16 residues pruned to eliminate duplicates Z: 8 5.277 1.436 0.676 0.456 0.714 0.286 N 1.213 7 residues pruned to eliminate duplicates Z: 12 6.313 1.546 0.359 0.586 0.909 0.727 CB 0.918 Z: 11 10.329 2.011 0.098 0.716 0.900 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 10 5.440 1.671 0.146 0.300 0.889 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 6 4.645 1.662 0.163 0.851 1.000 1.000 CB 0.796 Z: 12 13.363 2.125 0.462 0.610 0.818 0.636 N 1.428 9 residues pruned to eliminate duplicates Z: 12 3.710 1.390 0.281 0.430 0.909 0.636 CB 0.743 12 residues pruned to eliminate duplicates Z: 14 3.774 1.559 0.469 0.252 0.615 0.231 CB 0.988 Z: 7 3.430 1.498 0.139 0.846 1.000 0.833 N 0.610 7 residues pruned to eliminate duplicates Z: 8 8.991 1.794 0.279 0.737 1.000 0.714 CB 1.198 10 residues pruned to eliminate duplicates Z: 12 5.485 1.632 0.231 0.746 0.727 0.727 CB 0.908 12 residues pruned to eliminate duplicates Z: 19 11.885 1.715 0.445 0.770 0.889 0.500 CB 1.002 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 6.199 1.618 0.089 0.402 0.889 0.444 CB 1.034 28 residues pruned to eliminate duplicates Z: 13 6.268 1.674 0.123 0.437 0.833 0.167 CB 1.232 Z: 8 5.481 1.848 -0.081 0.588 1.000 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 4.657 1.678 -0.144 0.540 1.000 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 5.856 1.592 0.052 0.613 1.000 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 9 8.400 1.694 0.184 0.735 1.000 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 6 2.039 1.741 0.422 0.266 0.400 0.200 CA 1.202 5 residues pruned to eliminate duplicates Z: 6 2.179 1.452 0.304 0.176 0.800 0.400 CA 0.952 6 residues pruned to eliminate duplicates 6 1.705 1.685 0.353 0.162 0.600 0.200 CB 0.842 ? Z: 8 2.787 1.553 0.456 0.234 0.714 0.000 CB 0.888 7 residues pruned to eliminate duplicates Z: 6 2.319 1.657 0.095 0.325 0.800 0.200 CB 0.867 Z: 9 7.428 1.653 0.484 0.798 0.875 0.125 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 6.074 1.538 0.328 0.814 1.000 0.714 CB 0.855 8 residues pruned to eliminate duplicates Z: 6 5.947 1.704 0.725 0.756 1.000 0.800 CB 0.720 6 residues pruned to eliminate duplicates Z: 7 4.781 1.740 0.283 0.781 0.833 0.500 CB 0.819 7 residues pruned to eliminate duplicates Z: 7 4.132 1.638 0.284 0.407 0.833 0.333 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 4.434 1.610 0.628 0.433 0.714 0.714 CB 0.959 Z: 6 3.888 1.588 0.407 0.459 0.800 0.400 CB 1.014 Z: 6 3.269 1.577 0.202 0.404 0.800 0.800 CB 1.066 17 residues pruned to eliminate duplicates Z: 9 8.118 1.594 0.626 0.581 1.000 0.500 CB 1.024 Z: 7 6.041 1.700 0.450 0.648 0.833 0.833 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 6.137 1.685 0.420 0.774 1.000 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 13 9.484 1.699 0.484 0.662 0.833 0.500 CB 1.121 16 residues pruned to eliminate duplicates Z: 7 7.137 1.735 0.203 0.713 1.000 0.167 CB 1.150 7 residues pruned to eliminate duplicates Z: 10 5.688 1.850 0.263 0.713 0.889 0.333 CB 0.752 10 residues pruned to eliminate duplicates Z: 7 9.024 1.995 0.049 0.707 1.000 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 14 10.202 1.908 0.223 0.605 0.846 0.538 CB 1.297 14 residues pruned to eliminate duplicates Z: 17 12.690 1.871 0.266 0.568 1.000 0.562 CB 1.254 17 residues pruned to eliminate duplicates Z: 7 5.745 1.583 0.466 0.552 1.000 0.333 CB 0.960 Z: 6 4.659 1.771 0.175 0.490 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 2.204 1.809 -0.031 0.364 0.800 0.200 CB 0.813 6 residues pruned to eliminate duplicates Z: 9 5.660 1.903 0.267 0.323 0.875 0.250 CB 1.153 14 residues pruned to eliminate duplicates Z: 11 10.733 1.602 0.592 0.684 1.000 0.500 CB 1.124 10 residues pruned to eliminate duplicates Z: 6 4.025 1.974 0.158 0.518 0.600 0.400 CB 1.289 6 residues pruned to eliminate duplicates Z: 10 10.757 1.779 0.772 0.364 0.889 0.111 CB 1.481 10 residues pruned to eliminate duplicates Z: 12 10.711 1.795 0.597 0.437 0.909 0.273 N 1.322 13 residues pruned to eliminate duplicates Z: 9 12.188 1.522 0.779 0.827 1.000 0.375 N 1.199 9 residues pruned to eliminate duplicates Z: 35 19.805 1.925 0.659 0.412 0.941 0.441 CB 1.239 46 residues pruned to eliminate duplicates Z: 9 7.008 1.892 0.058 0.327 1.000 0.500 CB 1.496 Z: 6 7.285 1.837 0.131 0.491 1.000 0.600 C 1.582 6 residues pruned to eliminate duplicates Z: 9 6.218 1.796 0.210 0.339 0.875 0.625 CA 1.377 9 residues pruned to eliminate duplicates Z: 9 7.605 1.884 0.409 0.340 0.875 0.125 CB 1.378 8 residues pruned to eliminate duplicates Z: 7 6.140 1.469 0.806 0.485 1.000 0.333 CA 0.959 7 residues pruned to eliminate duplicates Z: 6 3.019 1.209 0.946 0.340 0.800 0.000 CB 0.855 6 residues pruned to eliminate duplicates Z: 9 7.886 1.812 0.303 0.577 0.875 0.625 CB 1.253 Z: 6 6.912 1.694 0.287 0.648 1.000 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 8 5.383 1.815 0.102 0.579 0.714 0.714 N 1.321 8 residues pruned to eliminate duplicates Z: 7 5.814 1.791 0.029 0.344 1.000 0.500 CA 1.526 7 residues pruned to eliminate duplicates Z: 6 4.802 1.884 0.320 0.471 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 6 4.171 1.841 0.337 0.451 0.800 0.600 CB 0.996 6 residues pruned to eliminate duplicates Z: 8 8.283 1.731 0.288 0.591 1.000 0.714 N 1.288 8 residues pruned to eliminate duplicates Z: 8 4.725 1.516 0.426 0.668 0.857 0.857 CB 0.825 8 residues pruned to eliminate duplicates Z: 6 4.234 1.614 0.498 0.747 1.000 0.600 CB 0.628 6 residues pruned to eliminate duplicates Z: 8 7.621 1.615 0.507 0.800 0.857 0.571 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 6.388 1.619 0.643 0.739 1.000 0.333 CB 0.791 7 residues pruned to eliminate duplicates Z: 7 5.473 1.659 0.522 0.731 1.000 0.333 CB 0.718 7 residues pruned to eliminate duplicates Z: 10 4.299 1.536 0.090 0.483 0.778 0.222 N 1.119 10 residues pruned to eliminate duplicates Z: 11 3.954 1.514 0.227 0.697 0.800 0.400 N 0.703 11 residues pruned to eliminate duplicates Z: 11 4.468 1.469 0.288 0.613 0.900 0.500 N 0.745 11 residues pruned to eliminate duplicates Z: 11 4.752 1.440 0.456 0.575 0.800 0.300 N 0.834 11 residues pruned to eliminate duplicates Z: 10 6.324 1.641 0.220 0.615 0.889 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 18 12.021 1.792 0.476 0.736 0.941 0.706 CB 0.947 18 residues pruned to eliminate duplicates Z: 15 11.465 1.751 0.851 0.654 0.857 0.429 CB 0.956 15 residues pruned to eliminate duplicates Z: 10 6.476 1.713 0.405 0.614 0.889 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 14 14.850 1.845 0.613 0.804 0.923 0.846 CB 1.150 14 residues pruned to eliminate duplicates Z: 11 10.108 1.820 0.556 0.798 0.900 0.600 CB 0.966 11 residues pruned to eliminate duplicates Z: 17 13.722 1.841 0.637 0.703 1.000 0.625 CB 0.946 17 residues pruned to eliminate duplicates Z: 16 17.781 1.867 0.800 0.809 1.000 0.667 CB 1.044 17 residues pruned to eliminate duplicates Z: 17 19.067 1.887 0.707 0.801 1.000 0.812 CB 1.137 16 residues pruned to eliminate duplicates Z: 16 16.159 1.868 0.543 0.814 1.000 0.800 CB 1.101 16 residues pruned to eliminate duplicates Z: 17 15.279 1.849 0.658 0.772 1.000 0.812 CB 0.979 17 residues pruned to eliminate duplicates Z: 13 13.718 1.946 0.730 0.751 0.833 0.667 CB 1.128 13 residues pruned to eliminate duplicates Z: 15 13.095 1.890 0.571 0.673 0.929 0.643 CB 1.081 15 residues pruned to eliminate duplicates Z: 15 14.067 1.893 0.540 0.708 0.929 0.786 CB 1.150 15 residues pruned to eliminate duplicates Z: 20 11.170 1.767 0.571 0.687 0.895 0.579 CB 0.870 20 residues pruned to eliminate duplicates Z: 8 4.910 1.525 0.152 0.528 0.857 0.286 C 1.200 Z: 10 7.028 1.567 0.381 0.773 0.889 0.667 CB 0.956 8 residues pruned to eliminate duplicates Z: 9 8.011 1.585 0.205 0.753 1.000 0.625 O 1.183 9 residues pruned to eliminate duplicates Z: 9 7.421 1.555 0.593 0.820 0.875 0.625 CB 0.917 8 residues pruned to eliminate duplicates Z: 11 8.240 1.575 0.612 0.816 0.800 0.700 CB 0.975 11 residues pruned to eliminate duplicates Z: 9 7.690 1.558 0.572 0.803 0.875 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 11 8.654 1.610 0.644 0.778 0.800 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 11 8.938 1.620 0.687 0.778 0.800 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 9 4.108 1.695 -0.229 0.475 0.875 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 12 4.681 1.749 0.210 0.312 0.727 0.364 CB 1.129 12 residues pruned to eliminate duplicates Z: 30 15.852 1.934 0.280 0.470 0.931 0.448 CB 1.317 30 residues pruned to eliminate duplicates Z: 15 5.282 1.735 0.144 0.379 0.714 0.286 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 9.519 1.851 0.481 0.766 0.700 0.700 N 1.239 19 residues pruned to eliminate duplicates Z: 12 13.070 1.844 0.667 0.767 0.818 0.545 N 1.237 12 residues pruned to eliminate duplicates Z: 15 12.580 1.800 0.636 0.539 0.857 0.357 CB 1.283 15 residues pruned to eliminate duplicates Z: 14 12.317 1.816 0.320 0.626 0.923 0.385 N 1.371 14 residues pruned to eliminate duplicates Z: 16 8.607 1.644 0.794 0.452 0.800 0.200 CB 0.989 16 residues pruned to eliminate duplicates Z: 17 9.824 1.726 0.559 0.513 0.750 0.500 CB 1.202 17 residues pruned to eliminate duplicates Z: 8 6.014 1.648 0.490 0.614 0.714 0.286 N 1.164 8 residues pruned to eliminate duplicates Z: 12 6.425 1.791 0.472 0.559 0.636 0.364 CB 1.090 12 residues pruned to eliminate duplicates Z: 7 3.092 1.840 0.469 0.538 0.500 0.500 N 0.900 7 residues pruned to eliminate duplicates Z: 23 15.654 1.924 0.365 0.559 0.864 0.636 CB 1.390 27 residues pruned to eliminate duplicates Z: 14 10.239 1.558 0.640 0.576 0.923 0.385 N 1.119 14 residues pruned to eliminate duplicates Z: 17 14.209 2.021 0.483 0.508 0.812 0.500 N 1.448 17 residues pruned to eliminate duplicates Z: 20 17.013 2.020 0.322 0.552 0.895 0.474 N 1.552 20 residues pruned to eliminate duplicates Z: 32 19.540 1.952 0.437 0.491 0.871 0.419 CB 1.450 32 residues pruned to eliminate duplicates Z: 25 19.765 1.965 0.414 0.536 0.958 0.500 N 1.463 25 residues pruned to eliminate duplicates Z: 22 19.612 1.981 0.354 0.570 1.000 0.476 N 1.491 22 residues pruned to eliminate duplicates Z: 18 15.926 1.985 0.406 0.586 0.882 0.588 CB 1.445 18 residues pruned to eliminate duplicates Z: 21 17.622 1.994 0.216 0.638 1.000 0.400 CB 1.428 21 residues pruned to eliminate duplicates Z: 6 7.339 1.586 0.836 0.434 1.000 0.400 CB 1.207 6 residues pruned to eliminate duplicates Z: 23 17.638 1.965 0.421 0.576 0.864 0.545 CB 1.449 23 residues pruned to eliminate duplicates Z: 7 7.307 1.677 0.205 0.759 1.000 0.667 O 1.172 6 residues pruned to eliminate duplicates Z: 11 9.039 1.725 0.535 0.839 0.700 0.600 N 1.152 11 residues pruned to eliminate duplicates Z: 9 8.374 1.606 0.169 0.718 1.000 0.625 N 1.295 8 residues pruned to eliminate duplicates Z: 22 18.148 1.697 0.547 0.857 1.000 0.571 CB 1.112 22 residues pruned to eliminate duplicates Z: 24 17.765 1.733 0.325 0.826 0.913 0.652 CB 1.333 25 residues pruned to eliminate duplicates Z: 17 12.661 1.663 0.248 0.861 0.938 0.875 CB 1.196 16 residues pruned to eliminate duplicates Z: 15 11.845 1.795 0.395 0.824 0.786 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 9 7.214 1.783 0.443 0.691 0.875 0.375 CB 0.952 9 residues pruned to eliminate duplicates Z: 15 12.467 1.879 0.314 0.706 0.929 0.357 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 10.024 1.819 0.271 0.646 0.923 0.462 N 1.137 14 residues pruned to eliminate duplicates Z: 9 6.762 1.803 0.428 0.706 0.750 0.500 N 1.027 9 residues pruned to eliminate duplicates Z: 11 12.866 1.880 0.388 0.717 0.900 0.400 CB 1.424 11 residues pruned to eliminate duplicates Z: 13 11.831 1.902 0.725 0.656 0.750 0.333 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 8.431 1.823 0.334 0.587 1.000 0.286 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 9.018 1.867 0.467 0.430 1.000 0.333 CB 1.446 7 residues pruned to eliminate duplicates Z: 8 6.425 1.823 0.349 0.523 0.857 0.143 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 7.644 1.778 0.323 0.597 0.857 0.714 N 1.306 8 residues pruned to eliminate duplicates Z: 18 13.635 1.840 0.386 0.712 0.882 0.471 CB 1.213 16 residues pruned to eliminate duplicates Z: 20 19.161 1.800 0.497 0.830 1.000 0.632 CB 1.227 20 residues pruned to eliminate duplicates Z: 13 13.179 1.854 0.473 0.701 1.000 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 11.940 1.768 0.566 0.669 1.000 0.455 N 1.113 12 residues pruned to eliminate duplicates Z: 13 10.225 1.779 0.482 0.695 0.917 0.583 CB 1.022 14 residues pruned to eliminate duplicates Z: 12 11.771 1.841 0.513 0.712 1.000 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 22 15.307 1.947 0.105 0.679 1.000 0.524 CB 1.317 19 residues pruned to eliminate duplicates Z: 10 8.939 1.913 0.129 0.848 1.000 0.778 CB 1.024 11 residues pruned to eliminate duplicates Z: 11 12.358 1.960 0.339 0.838 1.000 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 20 15.363 1.972 0.293 0.616 0.947 0.474 CB 1.308 20 residues pruned to eliminate duplicates Z: 10 11.839 1.967 0.402 0.840 1.000 0.556 CB 1.068 10 residues pruned to eliminate duplicates Z: 20 16.774 1.989 0.341 0.647 0.947 0.579 CB 1.328 21 residues pruned to eliminate duplicates Z: 11 12.981 1.988 0.476 0.848 1.000 0.800 CB 1.038 11 residues pruned to eliminate duplicates Z: 20 14.435 2.010 0.259 0.659 0.947 0.474 CB 1.192 20 residues pruned to eliminate duplicates Z: 23 13.652 1.931 0.310 0.605 0.909 0.409 CB 1.146 23 residues pruned to eliminate duplicates Z: 22 17.757 2.026 0.330 0.645 0.952 0.476 CB 1.318 20 residues pruned to eliminate duplicates Z: 20 16.264 1.997 0.284 0.676 0.947 0.579 CB 1.306 20 residues pruned to eliminate duplicates Z: 20 12.976 1.911 0.391 0.482 0.842 0.474 CB 1.355 20 residues pruned to eliminate duplicates Z: 7 5.366 1.897 -0.108 0.551 0.833 0.333 N 1.478 7 residues pruned to eliminate duplicates Z: 9 10.530 1.954 0.140 0.619 1.000 0.375 N 1.494 9 residues pruned to eliminate duplicates Z: 21 15.893 2.015 0.374 0.644 0.950 0.400 CB 1.181 21 residues pruned to eliminate duplicates Z: 7 6.156 2.036 0.270 0.589 0.667 0.167 N 1.339 7 residues pruned to eliminate duplicates Z: 10 8.533 1.940 0.109 0.485 0.889 0.333 N 1.509 9 residues pruned to eliminate duplicates Z: 11 11.107 1.721 0.422 0.666 0.900 0.500 N 1.367 11 residues pruned to eliminate duplicates Z: 11 6.578 1.716 0.404 0.519 0.700 0.300 N 1.210 11 residues pruned to eliminate duplicates Z: 8 7.493 1.942 0.460 0.345 0.857 0.143 N 1.380 8 residues pruned to eliminate duplicates Z: 14 7.580 1.607 0.488 0.429 0.846 0.538 N 1.119 13 residues pruned to eliminate duplicates Z: 18 18.559 1.778 0.529 0.854 0.941 0.765 CB 1.299 18 residues pruned to eliminate duplicates Z: 10 10.017 1.722 0.791 0.445 1.000 0.111 N 1.146 8 residues pruned to eliminate duplicates Z: 18 19.280 1.720 0.682 0.826 0.941 0.588 CB 1.295 18 residues pruned to eliminate duplicates Z: 12 11.764 1.859 0.527 0.455 0.909 0.455 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 6.651 1.822 0.289 0.682 0.700 0.600 CB 1.082 11 residues pruned to eliminate duplicates Z: 19 10.598 1.790 0.332 0.702 0.889 0.556 CB 0.980 19 residues pruned to eliminate duplicates Z: 12 12.950 1.927 0.462 0.745 0.909 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 14 11.428 1.868 0.614 0.583 0.846 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 12 11.166 1.864 0.579 0.665 0.818 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 10 9.203 1.867 0.493 0.693 0.889 0.444 CB 1.038 10 residues pruned to eliminate duplicates Z: 16 13.057 1.901 0.316 0.808 0.933 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 12 13.129 1.918 0.613 0.763 1.000 0.727 CB 1.013 12 residues pruned to eliminate duplicates Z: 16 8.643 1.731 0.373 0.643 0.733 0.400 CB 1.120 16 residues pruned to eliminate duplicates Z: 16 18.730 1.881 0.608 0.847 1.000 1.000 CB 1.187 16 residues pruned to eliminate duplicates Z: 25 21.953 1.753 0.635 0.872 0.917 0.667 CB 1.243 25 residues pruned to eliminate duplicates Z: 10 15.261 1.834 0.964 0.873 0.889 0.778 CB 1.157 11 residues pruned to eliminate duplicates Z: 24 24.635 1.794 0.762 0.847 0.957 0.652 CB 1.261 23 residues pruned to eliminate duplicates Z: 24 27.625 1.799 0.754 0.880 1.000 0.609 CB 1.323 26 residues pruned to eliminate duplicates Z: 17 25.676 1.856 0.953 0.904 1.000 0.688 CB 1.262 17 residues pruned to eliminate duplicates Z: 12 17.492 1.783 0.771 0.876 1.000 0.545 CB 1.214 12 residues pruned to eliminate duplicates Z: 16 20.264 1.927 0.677 0.894 0.933 0.867 CB 1.245 16 residues pruned to eliminate duplicates Z: 7 8.789 1.739 0.377 0.609 1.000 0.667 N 1.351 6 residues pruned to eliminate duplicates Z: 9 8.348 1.730 0.213 0.775 1.000 0.750 CB 1.103 9 residues pruned to eliminate duplicates Z: 7 4.177 1.713 0.069 0.565 0.833 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 5.198 1.802 0.123 0.521 0.800 0.600 CB 1.407 6 residues pruned to eliminate duplicates Z: 6 8.711 1.897 0.244 0.698 1.000 0.400 CB 1.378 6 residues pruned to eliminate duplicates Z: 9 10.983 1.882 0.322 0.626 0.875 0.250 N 1.584 10 residues pruned to eliminate duplicates Z: 9 8.057 1.784 0.222 0.589 0.875 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 7.777 1.673 0.235 0.582 0.875 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 10 9.955 1.748 0.323 0.621 0.889 0.333 N 1.441 10 residues pruned to eliminate duplicates Z: 16 20.764 2.089 0.952 0.595 0.867 0.800 CB 1.386 16 residues pruned to eliminate duplicates Z: 21 44.161 2.082 1.076 0.895 1.000 0.800 CB 1.638 23 residues pruned to eliminate duplicates Z: 21 28.139 1.943 0.844 0.801 0.950 0.700 CB 1.421 21 residues pruned to eliminate duplicates Z: 19 36.205 2.088 0.832 0.813 1.000 0.722 CA 1.699 19 residues pruned to eliminate duplicates Z: 15 21.867 2.136 0.948 0.603 0.857 0.714 CB 1.486 15 residues pruned to eliminate duplicates Z: 15 33.068 2.085 0.969 0.849 1.000 0.857 N 1.597 15 residues pruned to eliminate duplicates Z: 16 30.566 2.061 0.651 0.849 1.000 0.733 CB 1.719 16 residues pruned to eliminate duplicates Z: 19 26.589 2.043 0.900 0.813 0.889 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 15 27.831 2.082 1.134 0.722 0.857 0.500 N 1.599 15 residues pruned to eliminate duplicates Z: 16 19.576 1.932 0.811 0.594 0.867 0.667 CB 1.524 16 residues pruned to eliminate duplicates Z: 12 18.943 2.054 0.909 0.597 0.818 0.455 CA 1.622 12 residues pruned to eliminate duplicates Z: 18 19.883 1.965 0.922 0.661 0.706 0.471 N 1.557 18 residues pruned to eliminate duplicates Z: 18 25.015 1.965 0.893 0.760 0.941 0.765 CB 1.375 18 residues pruned to eliminate duplicates Z: 16 35.050 2.142 0.884 0.817 1.000 0.867 CB 1.703 16 residues pruned to eliminate duplicates Z: 18 17.420 1.805 1.012 0.578 0.765 0.294 N 1.412 18 residues pruned to eliminate duplicates Z: 17 24.081 1.962 1.075 0.699 0.875 0.438 CB 1.409 17 residues pruned to eliminate duplicates Z: 19 22.631 1.939 1.103 0.618 0.778 0.278 CB 1.505 19 residues pruned to eliminate duplicates Z: 19 27.968 1.963 1.011 0.652 0.889 0.667 CB 1.631 19 residues pruned to eliminate duplicates Z: 17 23.425 1.997 0.876 0.685 0.938 0.562 CB 1.408 17 residues pruned to eliminate duplicates Z: 11 8.538 1.936 0.224 0.329 0.900 0.600 CB 1.527 11 residues pruned to eliminate duplicates Z: 9 7.911 2.173 0.256 0.461 0.625 0.250 O 1.705 9 residues pruned to eliminate duplicates Z: 8 8.405 2.152 0.355 0.423 0.714 0.429 CB 1.651 8 residues pruned to eliminate duplicates Z: 8 9.549 2.226 0.309 0.411 0.857 0.429 CB 1.586 8 residues pruned to eliminate duplicates Z: 11 10.434 2.027 0.351 0.525 0.800 0.400 CB 1.468 10 residues pruned to eliminate duplicates Z: 6 12.143 1.895 0.507 0.767 1.000 0.800 N 1.501 7 residues pruned to eliminate duplicates Z: 7 11.182 1.962 0.862 0.670 0.667 0.500 N 1.601 7 residues pruned to eliminate duplicates Z: 11 15.141 1.965 0.757 0.762 1.000 0.600 CB 1.099 9 residues pruned to eliminate duplicates Z: 16 23.481 2.178 0.530 0.794 1.000 0.667 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 6.695 1.847 0.525 0.653 0.667 0.167 N 1.262 7 residues pruned to eliminate duplicates Z: 25 13.159 2.023 0.542 0.440 0.875 0.500 CB 1.047 25 residues pruned to eliminate duplicates Z: 11 10.308 1.997 0.353 0.548 0.900 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 19 21.200 2.179 0.680 0.554 0.944 0.556 CB 1.371 20 residues pruned to eliminate duplicates Z: 16 18.405 2.027 0.607 0.763 1.000 0.667 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 26.719 2.216 0.919 0.842 1.000 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 13 21.882 2.207 0.821 0.814 0.917 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 15 18.227 2.084 0.684 0.713 0.929 0.643 CB 1.233 15 residues pruned to eliminate duplicates Z: 28 22.459 2.163 0.646 0.599 0.926 0.630 CB 1.193 28 residues pruned to eliminate duplicates Z: 27 20.202 2.134 0.745 0.630 0.923 0.577 CB 1.019 27 residues pruned to eliminate duplicates Z: 29 20.453 2.129 0.686 0.560 1.000 0.643 CB 1.016 29 residues pruned to eliminate duplicates Z: 18 20.874 2.183 0.793 0.632 0.941 0.471 CB 1.215 18 residues pruned to eliminate duplicates Z: 29 17.580 2.157 0.546 0.480 0.929 0.571 CB 1.095 29 residues pruned to eliminate duplicates Z: 28 24.620 2.129 0.836 0.625 0.963 0.556 CB 1.119 28 residues pruned to eliminate duplicates Z: 23 26.342 2.155 0.919 0.662 1.000 0.682 CB 1.168 23 residues pruned to eliminate duplicates Z: 29 18.045 2.153 0.496 0.555 0.964 0.643 CB 1.041 29 residues pruned to eliminate duplicates Z: 31 16.614 2.111 0.426 0.513 0.933 0.600 CB 1.067 31 residues pruned to eliminate duplicates Z: 28 23.701 2.165 0.701 0.578 0.963 0.593 CB 1.193 28 residues pruned to eliminate duplicates Z: 27 19.421 2.151 0.641 0.582 0.923 0.654 CB 1.080 27 residues pruned to eliminate duplicates Z: 27 20.705 2.169 0.666 0.611 0.962 0.577 CB 1.052 27 residues pruned to eliminate duplicates Z: 30 21.167 2.152 0.649 0.508 1.000 0.621 CB 1.099 30 residues pruned to eliminate duplicates Z: 29 22.602 2.143 0.649 0.583 0.964 0.536 CB 1.158 29 residues pruned to eliminate duplicates Z: 22 13.738 2.103 0.604 0.526 0.905 0.524 CB 0.958 22 residues pruned to eliminate duplicates Z: 14 7.365 1.925 0.494 0.287 0.846 0.615 CB 1.067 14 residues pruned to eliminate duplicates Z: 30 22.912 2.151 0.733 0.517 0.931 0.655 CB 1.205 31 residues pruned to eliminate duplicates Z: 6 2.209 1.613 -0.090 0.330 1.000 0.600 CB 0.811 Z: 9 11.584 2.028 0.585 0.722 0.875 0.875 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 6.213 1.895 0.800 0.493 0.778 0.444 CB 0.786 10 residues pruned to eliminate duplicates Z: 8 11.151 1.744 0.702 0.662 0.857 0.143 N 1.425 8 residues pruned to eliminate duplicates Z: 12 14.645 2.198 0.651 0.434 0.818 0.636 CB 1.593 12 residues pruned to eliminate duplicates Z: 12 8.336 1.944 0.582 0.474 0.818 0.364 CB 1.025 12 residues pruned to eliminate duplicates Z: 21 16.644 2.046 0.585 0.536 0.850 0.400 CB 1.303 21 residues pruned to eliminate duplicates Z: 22 16.720 2.095 0.223 0.577 0.905 0.571 CB 1.462 22 residues pruned to eliminate duplicates Z: 22 18.975 2.158 0.410 0.551 0.905 0.476 CB 1.431 22 residues pruned to eliminate duplicates Z: 20 17.696 2.112 0.468 0.562 0.842 0.421 CB 1.464 20 residues pruned to eliminate duplicates Z: 22 10.627 1.973 0.421 0.310 0.714 0.429 CB 1.430 22 residues pruned to eliminate duplicates Z: 26 19.942 2.049 0.503 0.502 0.880 0.480 CB 1.469 23 residues pruned to eliminate duplicates Z: 10 8.356 1.888 0.403 0.624 0.778 0.444 CB 1.203 10 residues pruned to eliminate duplicates Z: 20 16.416 2.152 0.280 0.534 0.842 0.368 CB 1.570 20 residues pruned to eliminate duplicates Z: 20 15.180 2.031 0.416 0.486 0.842 0.368 CB 1.458 20 residues pruned to eliminate duplicates Z: 21 20.073 2.195 0.325 0.590 0.900 0.550 CA 1.573 21 residues pruned to eliminate duplicates Z: 21 16.631 2.141 0.270 0.535 0.850 0.400 CB 1.555 21 residues pruned to eliminate duplicates Z: 20 14.561 2.061 0.231 0.528 0.895 0.421 CB 1.432 20 residues pruned to eliminate duplicates Z: 7 5.417 1.762 0.191 0.518 1.000 0.667 CB 1.035 5 residues pruned to eliminate duplicates Z: 15 17.019 2.058 0.351 0.692 0.929 0.500 N 1.477 15 residues pruned to eliminate duplicates Z: 17 20.511 2.086 0.293 0.730 1.000 0.625 N 1.545 18 residues pruned to eliminate duplicates Z: 14 16.684 1.855 0.360 0.721 1.000 0.615 N 1.502 14 residues pruned to eliminate duplicates Z: 17 17.634 1.998 0.520 0.611 0.938 0.500 N 1.394 17 residues pruned to eliminate duplicates Z: 18 15.653 2.039 0.209 0.617 0.941 0.588 CB 1.465 18 residues pruned to eliminate duplicates Z: 13 17.487 2.092 0.484 0.522 1.000 0.667 N 1.591 13 residues pruned to eliminate duplicates Z: 22 16.954 1.934 0.482 0.526 0.905 0.571 N 1.390 16 residues pruned to eliminate duplicates Z: 12 15.044 2.051 0.315 0.787 0.909 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 17 18.882 2.054 0.331 0.610 1.000 0.625 CB 1.555 17 residues pruned to eliminate duplicates Z: 6 6.188 1.888 0.275 0.579 1.000 0.400 N 1.065 6 residues pruned to eliminate duplicates Z: 8 5.164 1.713 0.484 0.454 0.857 0.286 CB 0.939 8 residues pruned to eliminate duplicates Z: 16 14.728 1.959 0.640 0.657 0.800 0.533 N 1.279 16 residues pruned to eliminate duplicates Z: 15 9.342 1.743 0.541 0.514 0.786 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 7.056 1.648 0.395 0.725 0.875 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 16 9.131 1.837 0.504 0.625 0.933 0.733 CB 0.813 16 residues pruned to eliminate duplicates Z: 7 5.712 1.777 0.848 0.555 0.833 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 16 8.075 1.716 0.406 0.583 0.933 0.600 CB 0.856 26 residues pruned to eliminate duplicates Z: 8 5.751 1.700 0.358 0.844 0.857 0.857 CB 0.818 8 residues pruned to eliminate duplicates Z: 9 8.681 1.935 0.335 0.471 1.000 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 11 8.062 1.943 0.332 0.572 0.900 0.800 CB 1.021 11 residues pruned to eliminate duplicates Z: 10 8.989 1.973 0.385 0.596 0.889 0.778 CB 1.125 10 residues pruned to eliminate duplicates Z: 16 9.915 1.889 0.339 0.597 0.933 0.600 CB 0.989 16 residues pruned to eliminate duplicates Z: 7 3.952 1.899 0.834 0.084 0.833 0.500 CB 0.952 8 residues pruned to eliminate duplicates Z: 14 8.982 1.874 0.274 0.630 0.923 0.615 CB 1.000 14 residues pruned to eliminate duplicates Z: 10 9.719 1.793 0.102 0.666 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 7.948 1.667 0.218 0.756 0.857 0.571 N 1.374 8 residues pruned to eliminate duplicates Z: 8 8.574 1.727 0.157 0.761 1.000 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 10 11.149 1.818 0.397 0.532 1.000 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 6 7.115 1.744 0.252 0.660 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 10 9.614 1.755 0.297 0.543 1.000 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 10.551 1.783 0.298 0.616 1.000 0.667 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 10.387 1.792 0.358 0.556 1.000 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 6 2.635 1.603 0.239 0.340 0.600 0.200 N 1.177 407 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 9 E: 20 F: 7 G: 13 H: 10 I: 9 J: 15 K: 18 L: 11 M: 37 N: 25 O: 23 P: 24 Q: 11 R: 20 S: 10 T: 29 U: 26 V: 15 W: 27 X: 10 Y: 8 Z: 9 CC for partial structure against native data = 20.32 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.563, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.708, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.706, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.701, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3327 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: 9 8.679 2.112 0.191 0.452 0.875 0.375 CB 1.466 B: 10 15.226 1.982 0.319 0.895 1.000 0.889 CB 1.392 C: 13 23.748 2.224 0.656 0.871 0.917 0.750 CB 1.482 D: 10 15.190 1.783 0.673 0.847 1.000 0.667 O 1.260 11 residues pruned to eliminate duplicates E: 16 11.791 2.011 0.334 0.584 0.800 0.467 CB 1.309 16 residues pruned to eliminate duplicates F: 9 4.367 1.986 0.063 0.348 0.750 0.375 CB 1.151 9 residues pruned to eliminate duplicates G: 18 32.516 2.129 0.777 0.900 1.000 0.882 CB 1.489 H: 13 23.599 2.244 0.622 0.865 1.000 0.750 CB 1.371 12 residues pruned to eliminate duplicates I: 8 11.615 2.141 0.255 0.755 0.857 0.857 CB 1.519 J: 23 37.950 2.005 0.781 0.865 1.000 0.818 N 1.661 18 residues pruned to eliminate duplicates K: 6 3.831 1.849 0.007 0.775 0.800 0.600 CB 0.902 L: 7 7.568 2.012 -0.037 0.886 1.000 1.000 CB 1.151 M: 23 33.385 2.075 0.762 0.717 0.955 0.636 N 1.676 23 residues pruned to eliminate duplicates N: 8 3.304 1.833 0.261 0.136 0.714 0.571 CB 1.189 4 residues pruned to eliminate duplicates O: 9 12.772 2.118 0.572 0.713 0.750 0.500 CB 1.490 8 residues pruned to eliminate duplicates P: 8 7.687 2.030 0.335 0.813 0.857 0.857 CB 0.953 Q: 6 6.258 1.966 0.222 0.739 0.800 0.800 CB 1.175 R: 8 5.078 1.859 0.491 0.288 0.714 0.286 CB 1.230 S: 12 10.822 1.712 0.469 0.740 1.000 0.727 CB 1.046 T: 6 8.648 1.935 0.735 0.819 0.800 0.600 CB 1.091 6 residues pruned to eliminate duplicates U: 11 12.896 1.750 0.698 0.816 0.900 0.700 CB 1.159 11 residues pruned to eliminate duplicates 6 1.393 1.589 0.068 0.127 0.600 0.400 CB 0.975 ? V: 6 3.182 1.710 -0.154 0.546 0.800 0.600 O 1.175 W: 13 20.608 2.145 0.589 0.856 1.000 0.750 CB 1.288 13 residues pruned to eliminate duplicates X: 8 14.785 1.958 0.519 0.859 0.857 0.857 CA 1.613 8 residues pruned to eliminate duplicates Y: 11 14.389 1.932 0.545 0.822 1.000 0.600 CB 1.153 8 residues pruned to eliminate duplicates Z: 16 9.441 1.697 0.364 0.504 0.800 0.667 CB 1.312 6 1.788 1.774 0.230 0.218 0.600 0.400 CB 0.852 ? Z: 7 7.156 1.846 0.232 0.814 1.000 0.833 CB 0.977 Z: 22 13.032 1.892 0.279 0.493 0.857 0.476 CB 1.381 16 residues pruned to eliminate duplicates Z: 20 27.907 2.070 1.035 0.797 0.737 0.632 CB 1.591 21 residues pruned to eliminate duplicates Z: 13 28.865 2.191 0.894 0.869 0.917 0.667 CB 1.600 14 residues pruned to eliminate duplicates Z: 25 16.890 2.129 0.315 0.448 0.875 0.375 CB 1.485 16 residues pruned to eliminate duplicates Z: 12 6.017 1.692 0.193 0.338 0.818 0.364 CB 1.311 Z: 23 20.298 1.860 0.527 0.856 0.864 0.727 CB 1.301 Z: 13 10.210 1.941 0.548 0.535 0.833 0.583 N 1.138 10 residues pruned to eliminate duplicates Z: 24 23.418 2.140 0.706 0.712 0.957 0.739 CB 1.154 14 residues pruned to eliminate duplicates Z: 6 7.929 1.844 0.169 0.607 1.000 0.600 CB 1.486 Z: 16 24.908 1.954 0.774 0.748 0.933 0.533 N 1.593 16 residues pruned to eliminate duplicates Z: 12 9.214 1.686 0.493 0.854 0.909 0.818 CB 0.897 Z: 20 35.522 2.091 0.890 0.801 0.947 0.632 N 1.674 20 residues pruned to eliminate duplicates Z: 9 9.339 1.568 0.419 0.711 1.000 0.625 CA 1.225 Z: 17 15.751 1.865 0.425 0.751 1.000 0.625 CA 1.185 17 residues pruned to eliminate duplicates Z: 8 5.881 1.652 0.180 0.378 0.857 0.286 CA 1.516 Z: 6 9.512 1.962 0.327 0.837 0.800 0.800 O 1.528 6 residues pruned to eliminate duplicates Z: 8 9.075 2.082 0.597 0.592 0.714 0.571 N 1.322 8 residues pruned to eliminate duplicates Z: 17 11.830 1.804 0.537 0.740 0.812 0.688 CB 1.059 Z: 18 28.300 2.106 0.509 0.873 1.000 0.824 CB 1.573 18 residues pruned to eliminate duplicates Z: 7 7.482 1.941 -0.010 0.614 1.000 0.667 CB 1.427 9 residues pruned to eliminate duplicates Z: 13 22.904 2.166 0.687 0.873 1.000 0.833 CB 1.318 13 residues pruned to eliminate duplicates Z: 7 8.420 1.852 0.323 0.413 1.000 0.833 CB 1.537 Z: 6 2.578 1.754 0.436 0.452 0.600 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 18 33.965 2.112 0.722 0.895 1.000 0.706 N 1.624 18 residues pruned to eliminate duplicates Z: 9 9.186 1.833 0.283 0.560 0.875 0.750 CB 1.489 Z: 11 5.930 1.708 0.104 0.505 0.800 0.500 CB 1.237 Z: 7 4.020 1.555 0.417 0.436 0.667 0.667 O 1.194 Z: 20 39.807 2.175 0.752 0.838 1.000 0.737 CB 1.791 20 residues pruned to eliminate duplicates Z: 12 16.042 1.879 0.730 0.888 1.000 0.909 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 4.237 1.696 0.041 0.491 0.667 0.667 CB 1.483 7 residues pruned to eliminate duplicates 6 1.531 1.181 0.421 0.510 0.800 0.400 CB 0.505 ? Z: 7 5.823 1.485 0.423 0.800 1.000 0.667 CB 0.865 Z: 22 33.984 2.041 0.734 0.800 0.952 0.762 CA 1.692 22 residues pruned to eliminate duplicates Z: 19 23.281 2.008 0.543 0.826 0.944 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 31 23.447 2.147 0.688 0.522 0.900 0.567 CB 1.284 23 residues pruned to eliminate duplicates Z: 8 3.962 1.764 0.381 0.368 0.714 0.429 CB 0.991 Z: 15 17.271 1.821 0.570 0.843 0.929 0.643 CA 1.295 15 residues pruned to eliminate duplicates Z: 9 7.980 1.799 0.202 0.585 0.875 0.375 N 1.375 Z: 11 6.798 1.846 0.110 0.898 1.000 0.800 CB 0.751 10 residues pruned to eliminate duplicates Z: 7 2.315 1.563 -0.115 0.254 0.667 0.500 N 1.360 Z: 10 4.609 1.674 0.522 0.350 0.778 0.556 CB 0.912 Z: 14 10.376 1.889 0.054 0.734 0.923 0.462 CB 1.269 7 residues pruned to eliminate duplicates Z: 11 11.726 1.764 0.527 0.831 0.900 0.800 CB 1.150 11 residues pruned to eliminate duplicates Z: 6 3.714 1.618 0.555 0.295 0.800 0.600 CB 1.038 Z: 6 10.840 1.716 0.639 0.821 1.000 0.600 CA 1.305 Z: 18 13.196 1.749 0.589 0.875 0.941 0.824 CB 0.890 20 residues pruned to eliminate duplicates Z: 6 6.099 1.926 0.060 0.440 1.000 0.400 O 1.422 6 residues pruned to eliminate duplicates Z: 13 12.445 1.755 0.566 0.787 0.833 0.583 CB 1.218 12 residues pruned to eliminate duplicates Z: 31 23.774 2.117 0.765 0.527 0.867 0.533 CB 1.305 31 residues pruned to eliminate duplicates Z: 24 18.397 2.133 0.419 0.525 0.826 0.522 CB 1.497 25 residues pruned to eliminate duplicates Z: 10 8.329 2.018 0.798 0.591 0.889 0.667 CB 0.789 10 residues pruned to eliminate duplicates Z: 6 4.425 1.730 0.641 0.452 0.800 0.800 CB 0.915 Z: 13 28.979 2.215 0.942 0.863 1.000 0.750 CB 1.427 16 residues pruned to eliminate duplicates Z: 16 22.900 2.008 0.641 0.737 0.933 0.600 CB 1.554 16 residues pruned to eliminate duplicates Z: 14 5.377 1.735 0.407 0.258 0.692 0.385 CB 1.165 14 residues pruned to eliminate duplicates Z: 6 15.893 2.219 0.544 0.706 1.000 0.800 CB 1.721 6 residues pruned to eliminate duplicates Z: 7 14.010 1.757 1.318 0.725 0.833 0.667 CB 1.376 7 residues pruned to eliminate duplicates Z: 9 11.425 1.976 0.527 0.770 0.875 0.750 N 1.204 9 residues pruned to eliminate duplicates Z: 7 2.682 1.655 -0.023 0.476 0.833 0.667 CB 0.833 Z: 24 20.278 1.821 0.629 0.853 0.870 0.522 N 1.211 24 residues pruned to eliminate duplicates Z: 7 4.677 1.535 0.205 0.422 0.833 0.333 N 1.344 7 1.702 1.332 0.419 0.239 0.500 0.333 CB 0.995 ? Z: 18 11.722 1.952 0.389 0.556 0.765 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 9 4.310 1.850 0.428 0.191 0.875 0.375 CB 0.953 6 residues pruned to eliminate duplicates Z: 20 15.151 1.737 0.609 0.887 1.000 0.947 CB 0.897 15 residues pruned to eliminate duplicates Z: 7 7.188 1.760 0.434 0.589 0.833 0.333 CB 1.282 7 residues pruned to eliminate duplicates Z: 19 17.077 1.740 0.758 0.814 1.000 0.778 CB 1.001 20 residues pruned to eliminate duplicates Z: 22 42.211 2.080 1.109 0.864 1.000 0.524 N 1.540 22 residues pruned to eliminate duplicates Z: 8 3.962 1.527 0.430 0.431 0.857 0.429 N 0.859 Z: 20 14.094 1.954 0.306 0.473 0.842 0.526 CB 1.545 22 residues pruned to eliminate duplicates Z: 22 12.993 1.906 0.267 0.525 0.857 0.476 CB 1.337 20 residues pruned to eliminate duplicates Z: 9 7.487 1.809 0.315 0.822 1.000 0.750 CB 0.842 8 residues pruned to eliminate duplicates Z: 7 5.577 1.630 0.412 0.448 0.833 0.667 CB 1.253 Z: 6 5.920 1.880 0.029 0.731 0.800 0.800 CB 1.390 6 residues pruned to eliminate duplicates Z: 10 4.579 1.657 -0.083 0.529 1.000 0.444 CB 0.977 5 residues pruned to eliminate duplicates Z: 8 7.242 1.624 0.564 0.681 1.000 0.857 CB 0.912 Z: 20 9.450 1.668 0.257 0.752 0.842 0.421 CB 0.981 6 residues pruned to eliminate duplicates Z: 9 7.407 1.952 0.648 0.740 0.875 0.375 CB 0.750 9 residues pruned to eliminate duplicates Z: 7 3.190 1.690 0.261 0.347 0.833 0.333 CB 0.865 7 residues pruned to eliminate duplicates Z: 10 8.134 1.741 0.611 0.762 1.000 0.667 CB 0.766 Z: 23 6.371 1.782 0.694 0.218 0.591 0.273 CB 1.060 23 residues pruned to eliminate duplicates 7 1.958 1.633 -0.032 0.507 0.833 0.500 CB 0.603 ? Z: 9 14.723 1.905 0.608 0.697 1.000 0.375 CB 1.419 10 residues pruned to eliminate duplicates Z: 7 13.229 1.882 0.728 0.824 1.000 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 17 11.400 1.902 0.462 0.475 0.750 0.688 CB 1.402 17 residues pruned to eliminate duplicates Z: 17 20.218 1.902 0.655 0.841 1.000 0.812 CB 1.197 19 residues pruned to eliminate duplicates Z: 9 6.053 1.712 0.474 0.427 0.875 0.625 CB 1.045 Z: 9 5.172 1.437 0.543 0.364 0.875 0.375 N 1.091 Z: 7 5.708 1.681 0.985 0.842 1.000 0.667 N 0.520 7 residues pruned to eliminate duplicates Z: 6 3.617 1.513 0.773 0.395 0.600 0.600 CB 1.123 Z: 6 6.333 1.984 0.785 0.839 0.800 0.800 CB 0.747 Z: 6 4.027 1.961 0.053 0.245 0.800 0.400 CB 1.463 Z: 7 3.248 1.810 -0.026 0.320 0.667 0.333 N 1.378 6 residues pruned to eliminate duplicates Z: 12 7.956 1.777 0.486 0.286 0.818 0.455 CB 1.414 Z: 9 3.132 1.443 0.319 0.371 0.875 0.500 CB 0.763 Z: 12 11.273 1.977 0.187 0.809 1.000 0.545 CB 1.107 11 residues pruned to eliminate duplicates Z: 7 13.681 1.865 0.669 0.854 1.000 0.833 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 3.048 1.526 0.493 0.245 0.800 0.200 CB 1.004 Z: 6 6.787 1.828 0.519 0.626 0.800 0.600 CB 1.214 Z: 8 4.623 1.612 0.612 0.734 0.714 0.714 N 0.763 8 residues pruned to eliminate duplicates Z: 9 6.493 1.834 0.436 0.815 1.000 0.750 CB 0.663 10 residues pruned to eliminate duplicates Z: 14 30.061 2.109 0.851 0.849 1.000 0.692 CB 1.583 14 residues pruned to eliminate duplicates Z: 11 8.941 1.594 0.096 0.804 1.000 0.800 O 1.241 Z: 7 7.564 2.038 0.470 0.769 0.833 0.500 CB 0.974 8 residues pruned to eliminate duplicates Z: 7 7.413 1.557 0.535 0.821 1.000 0.833 N 0.959 Z: 6 8.264 1.595 0.573 0.728 1.000 0.800 N 1.199 Z: 14 20.559 2.052 0.610 0.790 1.000 0.538 CB 1.337 13 residues pruned to eliminate duplicates Z: 9 4.761 1.712 0.348 0.756 0.625 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 12 13.409 2.022 0.312 0.867 0.909 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 3.345 1.916 0.748 0.297 0.600 0.400 N 0.934 Z: 7 6.147 2.008 0.551 0.823 1.000 1.000 CB 0.609 Z: 6 6.707 1.642 0.633 0.583 1.000 0.600 N 1.033 Z: 13 5.694 1.620 0.261 0.319 0.917 0.250 CB 1.071 Z: 15 15.446 1.847 0.403 0.836 1.000 0.714 CB 1.193 15 residues pruned to eliminate duplicates Z: 9 4.198 1.667 0.136 0.397 0.625 0.125 CB 1.398 Z: 9 3.450 1.460 0.652 0.217 0.750 0.250 CB 0.941 Z: 10 4.050 1.516 0.633 0.218 0.778 0.444 N 0.977 Z: 11 9.466 1.594 0.772 0.865 0.900 0.400 N 0.863 12 residues pruned to eliminate duplicates Z: 15 11.636 1.792 0.268 0.753 0.929 0.500 CB 1.177 19 residues pruned to eliminate duplicates Z: 8 14.721 1.718 0.854 0.829 1.000 0.571 N 1.314 8 residues pruned to eliminate duplicates Z: 15 15.208 1.857 0.412 0.864 0.857 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 9 6.043 1.899 0.518 0.382 0.625 0.375 N 1.344 9 residues pruned to eliminate duplicates Z: 8 8.434 1.706 0.101 0.723 1.000 0.571 CB 1.388 Z: 16 14.929 1.836 0.666 0.861 1.000 0.800 CB 0.926 16 residues pruned to eliminate duplicates Z: 7 3.051 1.639 0.166 0.400 0.833 0.667 CB 0.869 Z: 10 14.890 1.852 0.613 0.823 1.000 0.778 CB 1.256 10 residues pruned to eliminate duplicates Z: 7 3.642 1.539 0.034 0.435 1.000 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 6.725 1.558 1.092 0.514 0.857 0.286 CB 0.897 Z: 9 7.978 1.531 0.366 0.722 0.875 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 5.742 1.578 0.202 0.719 1.000 0.857 CB 0.939 Z: 8 2.436 1.391 0.161 0.146 0.857 0.286 CB 1.029 Z: 8 3.414 1.227 0.761 0.406 0.714 0.429 N 0.923 Z: 7 8.497 1.665 0.812 0.729 0.833 0.667 CA 1.123 Z: 10 8.166 1.795 0.821 0.349 0.778 0.222 CB 1.261 9 residues pruned to eliminate duplicates Z: 6 2.548 1.509 0.251 0.299 0.800 0.600 CB 0.945 Z: 12 5.856 1.591 1.017 0.294 0.636 0.455 N 1.089 Z: 6 2.425 1.393 0.074 0.296 0.800 0.400 N 1.139 Z: 7 7.951 1.756 0.522 0.404 1.000 0.500 CB 1.343 5 residues pruned to eliminate duplicates Z: 6 4.271 1.614 0.326 0.610 0.800 0.600 CB 1.005 Z: 10 6.103 1.754 0.764 0.630 0.667 0.556 N 0.872 10 residues pruned to eliminate duplicates 6 1.005 1.626 -0.175 0.162 0.600 0.400 CB 0.843 ? Z: 17 7.768 1.621 0.123 0.576 0.875 0.625 CB 1.134 17 residues pruned to eliminate duplicates Z: 7 3.080 1.311 0.321 0.448 0.667 0.500 O 1.149 Z: 8 2.883 1.389 0.040 0.526 0.857 0.714 CB 0.858 Z: 7 2.833 1.217 0.561 0.335 0.833 0.500 CB 0.875 Z: 7 3.408 1.533 0.078 0.392 0.833 0.667 C 1.133 Z: 7 5.064 1.491 0.133 0.831 1.000 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 7 3.634 1.502 0.312 0.493 0.833 0.667 N 0.909 6 residues pruned to eliminate duplicates Z: 6 3.526 1.753 0.596 0.518 0.600 0.600 O 0.923 Z: 7 3.228 1.731 0.959 0.273 0.667 0.667 CB 0.754 6 1.571 1.613 0.229 0.442 0.600 0.400 N 0.627 ? Z: 7 5.489 1.505 0.662 0.697 0.833 0.500 N 0.899 Z: 7 4.930 1.777 0.160 0.829 1.000 0.667 CB 0.735 Z: 11 8.777 1.604 0.162 0.823 1.000 0.600 CB 1.125 11 residues pruned to eliminate duplicates Z: 10 8.791 1.492 0.384 0.715 1.000 0.778 N 1.168 7 residues pruned to eliminate duplicates Z: 6 4.310 1.594 0.322 0.617 0.800 0.400 CB 1.023 Z: 6 2.256 1.504 0.496 0.114 0.800 0.600 C 0.913 Z: 8 3.109 1.572 0.378 0.356 0.714 0.571 CB 0.887 Z: 10 4.665 1.446 0.399 0.453 0.889 0.667 CB 0.907 6 1.562 1.772 0.428 0.816 1.000 0.600 CB 0.210 ? Z: 8 4.719 1.613 0.053 0.676 0.857 0.857 N 1.042 8 residues pruned to eliminate duplicates Z: 6 4.703 1.699 0.528 0.295 0.800 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 4.927 1.517 0.858 0.457 0.800 0.600 N 1.021 6 1.608 1.147 0.054 0.622 1.000 1.000 CB 0.530 ? Z: 16 11.308 1.834 0.531 0.443 0.867 0.600 CB 1.272 16 residues pruned to eliminate duplicates Z: 6 5.454 1.337 0.436 0.741 1.000 0.600 C 1.024 Z: 10 9.352 1.869 0.341 0.659 1.000 0.778 CB 1.073 10 residues pruned to eliminate duplicates 6 1.749 1.300 0.081 0.456 0.800 0.400 C 0.727 ? Z: 12 8.511 2.030 0.163 0.807 0.818 0.727 CB 1.016 12 residues pruned to eliminate duplicates 6 1.917 1.245 0.479 0.332 0.600 0.600 CB 0.933 ? 6 0.566 1.348 -0.249 0.213 0.600 0.200 CB 0.584 ? 9 1.731 1.503 0.209 0.221 0.750 0.375 CB 0.623 ? 8 1.434 1.104 0.011 0.282 0.857 0.714 CB 0.724 ? Z: 10 23.011 2.076 0.888 0.887 1.000 0.444 CB 1.411 10 residues pruned to eliminate duplicates Z: 17 9.938 1.847 0.185 0.613 0.875 0.562 CB 1.166 17 residues pruned to eliminate duplicates 10 1.602 1.353 0.942 0.081 0.556 0.222 N 0.630 ? 6 1.732 1.477 0.266 0.595 0.800 0.400 CB 0.473 ? Z: 7 3.522 1.469 0.336 0.249 0.833 0.500 N 1.174 Z: 10 2.403 1.325 0.145 0.274 0.667 0.444 CB 1.023 Z: 9 6.967 1.707 0.549 0.667 0.875 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 9 5.489 1.613 0.211 0.732 0.750 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 2.363 1.445 0.539 0.298 0.600 0.600 CB 0.992 Z: 6 3.141 1.519 0.386 0.533 0.600 0.000 CA 1.077 5 residues pruned to eliminate duplicates Z: 18 11.811 1.773 0.512 0.469 0.941 0.588 CB 1.171 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.002 1.433 0.173 0.484 0.875 0.375 CB 0.733 Z: 7 4.041 1.754 -0.028 0.694 1.000 0.500 CB 0.811 9 residues pruned to eliminate duplicates Z: 6 3.549 1.714 0.356 0.444 0.800 0.400 CB 0.904 Z: 7 6.156 1.533 0.432 0.547 1.000 0.333 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 2.611 1.639 0.005 0.438 0.600 0.400 O 1.259 Z: 7 6.443 1.991 0.162 0.330 1.000 0.333 CB 1.369 6 residues pruned to eliminate duplicates Z: 10 4.294 1.796 0.080 0.270 0.889 0.333 CB 1.079 22 residues pruned to eliminate duplicates Z: 11 8.141 1.718 0.428 0.522 0.900 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 9 11.435 1.755 0.843 0.616 1.000 0.750 CA 1.120 9 residues pruned to eliminate duplicates Z: 6 14.077 1.764 1.244 0.829 1.000 1.000 CA 1.197 6 residues pruned to eliminate duplicates Z: 12 9.739 1.759 0.540 0.408 0.909 0.455 N 1.313 12 residues pruned to eliminate duplicates Z: 11 8.826 1.870 0.480 0.455 0.800 0.400 CB 1.320 11 residues pruned to eliminate duplicates Z: 13 9.836 1.794 0.497 0.443 0.917 0.500 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 5.557 1.790 0.076 0.249 1.000 0.500 CB 1.573 7 residues pruned to eliminate duplicates Z: 10 6.092 1.675 0.307 0.316 0.778 0.222 CA 1.461 24 residues pruned to eliminate duplicates Z: 6 5.240 1.516 0.226 0.623 1.000 0.200 N 1.123 6 residues pruned to eliminate duplicates Z: 10 6.907 1.760 0.258 0.295 0.889 0.222 CB 1.472 11 residues pruned to eliminate duplicates Z: 6 3.855 1.457 0.510 0.656 1.000 0.600 CA 0.678 6 residues pruned to eliminate duplicates Z: 10 5.891 1.726 0.198 0.286 0.889 0.556 CA 1.359 9 residues pruned to eliminate duplicates Z: 6 6.189 1.576 0.484 0.585 1.000 0.400 CB 1.090 Z: 9 5.760 1.751 0.322 0.522 0.750 0.500 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 5.053 1.748 0.191 0.580 0.714 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 9 7.824 1.717 0.214 0.561 1.000 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 6 5.311 1.785 0.380 0.510 0.800 0.600 CB 1.193 6 residues pruned to eliminate duplicates Z: 7 2.202 1.555 0.130 0.413 0.667 0.500 CB 0.841 7 residues pruned to eliminate duplicates Z: 8 5.429 1.618 0.371 0.658 0.857 0.714 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 4.443 1.558 0.435 0.825 1.000 0.667 CB 0.613 7 residues pruned to eliminate duplicates Z: 7 5.886 1.545 0.558 0.791 1.000 0.500 CB 0.773 7 residues pruned to eliminate duplicates Z: 10 2.708 1.630 0.048 0.586 0.556 0.444 N 0.875 5 residues pruned to eliminate duplicates Z: 12 7.289 1.450 0.465 0.798 0.818 0.364 N 0.974 12 residues pruned to eliminate duplicates Z: 11 3.753 1.542 0.348 0.646 0.700 0.300 N 0.712 11 residues pruned to eliminate duplicates Z: 6 3.441 1.446 -0.230 0.857 1.000 1.000 CB 1.019 Z: 18 18.514 1.821 0.817 0.780 1.000 0.647 CB 1.060 18 residues pruned to eliminate duplicates Z: 21 17.936 1.711 0.630 0.829 1.000 0.750 CB 1.082 18 residues pruned to eliminate duplicates Z: 19 17.020 1.810 0.584 0.804 1.000 0.833 CB 1.073 19 residues pruned to eliminate duplicates Z: 17 19.498 1.888 0.641 0.833 1.000 0.875 CB 1.181 17 residues pruned to eliminate duplicates Z: 17 12.690 1.774 0.311 0.817 1.000 0.750 CB 1.036 17 residues pruned to eliminate duplicates Z: 18 13.680 1.752 0.579 0.604 0.941 0.765 CB 1.155 17 residues pruned to eliminate duplicates Z: 18 18.879 1.813 0.671 0.802 1.000 0.765 CB 1.160 19 residues pruned to eliminate duplicates Z: 16 20.532 1.863 0.768 0.832 1.000 0.733 CB 1.208 16 residues pruned to eliminate duplicates Z: 12 11.767 1.793 0.454 0.674 1.000 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 18 17.713 1.844 0.536 0.774 0.941 0.765 CB 1.264 18 residues pruned to eliminate duplicates Z: 20 14.631 1.805 0.464 0.754 0.895 0.632 CB 1.132 20 residues pruned to eliminate duplicates Z: 15 15.500 1.853 0.581 0.701 0.929 0.643 CB 1.268 15 residues pruned to eliminate duplicates Z: 18 17.696 1.873 0.597 0.781 1.000 0.706 CB 1.120 17 residues pruned to eliminate duplicates Z: 19 17.564 1.808 0.485 0.829 1.000 0.889 CB 1.161 19 residues pruned to eliminate duplicates Z: 20 12.673 1.761 0.603 0.670 0.842 0.579 CB 1.045 20 residues pruned to eliminate duplicates Z: 20 14.200 1.724 0.706 0.712 0.895 0.579 CB 1.021 19 residues pruned to eliminate duplicates Z: 9 6.625 1.481 0.360 0.735 0.875 0.500 CB 1.077 Z: 10 9.208 1.549 0.259 0.839 1.000 0.889 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 9.181 1.499 0.728 0.867 0.875 0.875 CB 1.047 9 residues pruned to eliminate duplicates Z: 8 7.308 1.569 0.224 0.791 0.857 0.429 O 1.300 8 residues pruned to eliminate duplicates Z: 6 8.859 1.696 0.459 0.817 1.000 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 5.989 1.972 0.052 0.407 0.833 0.500 CB 1.560 7 residues pruned to eliminate duplicates Z: 13 5.314 1.687 0.330 0.244 0.750 0.500 N 1.226 17 residues pruned to eliminate duplicates Z: 7 4.261 1.713 -0.086 0.421 0.833 0.500 N 1.447 7 residues pruned to eliminate duplicates Z: 11 4.495 1.761 0.105 0.323 0.800 0.400 CB 1.110 11 residues pruned to eliminate duplicates Z: 6 2.809 1.745 0.492 0.291 0.600 0.400 CB 1.016 Z: 10 8.671 1.933 0.395 0.763 0.667 0.444 N 1.273 10 residues pruned to eliminate duplicates Z: 16 8.515 1.810 0.224 0.643 0.667 0.533 N 1.303 16 residues pruned to eliminate duplicates Z: 9 6.752 1.772 0.770 0.776 0.625 0.625 N 0.954 9 residues pruned to eliminate duplicates Z: 12 6.039 1.703 0.383 0.469 0.636 0.273 CB 1.255 12 residues pruned to eliminate duplicates Z: 7 5.839 1.648 0.459 0.701 0.833 0.667 N 0.990 8 residues pruned to eliminate duplicates Z: 6 4.310 1.671 0.108 0.689 1.000 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 16 5.087 1.766 0.184 0.280 0.667 0.267 CB 1.207 7 residues pruned to eliminate duplicates Z: 8 4.764 1.618 0.316 0.441 0.714 0.429 O 1.257 8 residues pruned to eliminate duplicates Z: 16 12.578 1.969 0.347 0.512 0.800 0.667 N 1.512 25 residues pruned to eliminate duplicates Z: 6 5.448 1.676 0.170 0.478 1.000 0.200 CA 1.271 6 residues pruned to eliminate duplicates Z: 13 14.582 1.970 0.759 0.477 0.833 0.667 N 1.493 13 residues pruned to eliminate duplicates Z: 15 11.660 1.917 0.409 0.494 0.857 0.571 N 1.354 15 residues pruned to eliminate duplicates Z: 35 14.350 1.818 0.444 0.372 0.794 0.500 N 1.354 35 residues pruned to eliminate duplicates Z: 26 14.521 1.871 0.339 0.509 0.840 0.480 CB 1.368 26 residues pruned to eliminate duplicates Z: 16 11.145 1.891 0.471 0.540 0.733 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 17 14.305 1.889 0.551 0.517 0.875 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 17 12.932 1.891 0.431 0.514 0.875 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 17 12.370 1.914 0.458 0.550 0.812 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 17 12.947 1.930 0.254 0.489 0.938 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 11.700 1.886 0.311 0.514 0.882 0.647 CB 1.283 18 residues pruned to eliminate duplicates Z: 22 10.318 1.871 0.310 0.435 0.810 0.571 CB 1.214 22 residues pruned to eliminate duplicates Z: 19 17.664 1.989 0.410 0.599 0.889 0.611 CB 1.520 21 residues pruned to eliminate duplicates Z: 6 3.281 1.573 0.047 0.848 0.800 0.600 CB 0.827 Z: 11 5.695 1.558 0.192 0.568 0.900 0.200 N 1.010 14 residues pruned to eliminate duplicates Z: 11 9.835 1.707 0.270 0.844 1.000 0.600 CB 1.068 20 residues pruned to eliminate duplicates Z: 13 9.686 1.704 0.334 0.879 0.833 0.750 CB 1.071 13 residues pruned to eliminate duplicates Z: 12 8.635 1.672 0.318 0.654 0.909 0.545 N 1.126 12 residues pruned to eliminate duplicates Z: 13 3.895 1.746 0.334 0.451 0.667 0.167 CB 0.761 13 residues pruned to eliminate duplicates Z: 6 4.950 2.063 0.427 0.656 0.600 0.200 N 1.085 6 residues pruned to eliminate duplicates Z: 12 4.545 1.781 0.202 0.447 0.818 0.273 CB 0.827 12 residues pruned to eliminate duplicates Z: 7 5.130 1.940 0.821 0.603 0.500 0.167 CB 1.075 7 residues pruned to eliminate duplicates Z: 12 4.866 1.775 0.268 0.471 0.727 0.455 CB 0.922 12 residues pruned to eliminate duplicates Z: 13 8.623 1.730 0.440 0.478 0.917 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 11 6.954 1.754 0.299 0.746 0.900 0.300 CB 0.861 11 residues pruned to eliminate duplicates Z: 11 7.100 1.776 0.658 0.681 0.900 0.400 CB 0.717 11 residues pruned to eliminate duplicates Z: 8 5.795 1.630 0.349 0.628 0.857 0.000 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 5.139 1.645 0.149 0.629 0.900 0.300 N 0.846 11 residues pruned to eliminate duplicates Z: 15 10.562 1.716 0.525 0.677 0.857 0.571 N 1.069 13 residues pruned to eliminate duplicates Z: 9 10.762 1.632 0.625 0.761 0.875 0.250 CB 1.300 9 residues pruned to eliminate duplicates Z: 13 8.577 1.638 0.526 0.526 0.917 0.333 N 1.054 13 residues pruned to eliminate duplicates Z: 11 6.469 1.493 0.421 0.765 1.000 0.600 N 0.762 11 residues pruned to eliminate duplicates Z: 7 6.449 1.717 0.156 0.598 1.000 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 10 7.868 1.993 -0.130 0.881 1.000 0.889 CB 1.095 10 residues pruned to eliminate duplicates Z: 8 13.189 2.084 0.285 0.808 1.000 1.000 CB 1.423 10 residues pruned to eliminate duplicates Z: 9 11.321 2.084 0.406 0.773 0.875 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 8.597 1.987 0.260 0.756 0.889 0.222 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 11.579 2.051 0.390 0.836 1.000 0.556 CB 1.013 9 residues pruned to eliminate duplicates Z: 11 8.704 1.919 0.280 0.774 0.900 0.800 CB 0.978 11 residues pruned to eliminate duplicates Z: 17 11.711 1.949 0.232 0.591 1.000 0.500 CB 1.117 15 residues pruned to eliminate duplicates Z: 11 9.317 1.974 0.330 0.831 0.900 0.700 CB 0.937 11 residues pruned to eliminate duplicates Z: 17 14.430 2.010 0.315 0.636 1.000 0.688 CB 1.202 17 residues pruned to eliminate duplicates Z: 21 11.356 1.928 0.108 0.632 0.950 0.600 CB 1.105 21 residues pruned to eliminate duplicates Z: 18 11.635 1.986 0.174 0.646 0.941 0.529 CB 1.122 18 residues pruned to eliminate duplicates Z: 16 10.224 1.960 0.175 0.621 0.933 0.600 CB 1.096 16 residues pruned to eliminate duplicates Z: 24 12.694 1.745 0.302 0.512 0.957 0.478 CB 1.203 20 residues pruned to eliminate duplicates Z: 10 4.760 1.641 0.139 0.533 0.778 0.333 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 5.327 1.825 0.100 0.632 0.714 0.143 CB 1.240 8 residues pruned to eliminate duplicates Z: 17 9.889 1.738 0.579 0.461 0.875 0.312 CB 1.072 22 residues pruned to eliminate duplicates Z: 9 6.896 1.703 0.378 0.648 0.750 0.500 N 1.207 9 residues pruned to eliminate duplicates Z: 21 13.145 1.937 0.298 0.642 0.900 0.550 CB 1.138 21 residues pruned to eliminate duplicates Z: 12 6.160 1.615 0.081 0.558 0.909 0.273 CB 1.106 12 residues pruned to eliminate duplicates Z: 11 12.875 1.858 0.547 0.636 0.900 0.400 CB 1.386 11 residues pruned to eliminate duplicates Z: 12 8.046 1.759 0.529 0.538 0.818 0.273 N 1.062 10 residues pruned to eliminate duplicates Z: 16 23.461 1.949 0.543 0.870 1.000 0.667 CA 1.470 17 residues pruned to eliminate duplicates Z: 11 15.280 1.704 0.611 0.802 0.900 0.300 CA 1.502 11 residues pruned to eliminate duplicates Z: 13 20.260 1.948 0.750 0.605 0.917 0.583 CB 1.694 13 residues pruned to eliminate duplicates Z: 16 13.235 1.861 0.617 0.622 0.800 0.333 CB 1.266 16 residues pruned to eliminate duplicates Z: 18 13.443 1.777 0.683 0.543 0.824 0.529 N 1.269 18 residues pruned to eliminate duplicates Z: 9 11.395 1.930 0.451 0.846 1.000 0.875 CB 1.069 9 residues pruned to eliminate duplicates Z: 12 12.708 1.861 0.613 0.618 0.909 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 19 14.715 1.905 0.489 0.664 0.944 0.556 CB 1.112 19 residues pruned to eliminate duplicates Z: 14 10.660 1.906 0.489 0.701 0.846 0.462 CB 1.025 14 residues pruned to eliminate duplicates Z: 17 17.081 1.919 0.714 0.678 0.875 0.688 CB 1.260 17 residues pruned to eliminate duplicates Z: 17 24.924 2.020 0.636 0.816 0.938 0.688 CB 1.527 17 residues pruned to eliminate duplicates Z: 20 20.900 1.924 0.731 0.737 0.842 0.526 CB 1.383 20 residues pruned to eliminate duplicates Z: 14 17.264 1.933 0.838 0.848 0.923 0.692 CB 1.083 14 residues pruned to eliminate duplicates Z: 14 14.041 1.967 0.785 0.645 0.846 0.462 CB 1.145 14 residues pruned to eliminate duplicates Z: 22 17.771 1.766 0.783 0.734 0.905 0.619 CB 1.103 17 residues pruned to eliminate duplicates Z: 18 19.632 1.846 0.731 0.851 1.000 0.647 CB 1.104 18 residues pruned to eliminate duplicates Z: 22 15.606 1.757 0.623 0.567 0.857 0.524 CB 1.306 22 residues pruned to eliminate duplicates Z: 18 16.440 1.807 0.826 0.808 0.941 0.471 CB 0.981 18 residues pruned to eliminate duplicates Z: 18 19.852 1.827 0.911 0.813 1.000 0.765 CB 1.050 18 residues pruned to eliminate duplicates Z: 24 15.066 1.746 0.392 0.687 0.913 0.652 CB 1.193 24 residues pruned to eliminate duplicates Z: 7 2.685 1.644 0.081 0.249 0.667 0.333 N 1.235 7 residues pruned to eliminate duplicates Z: 7 4.806 1.698 0.418 0.355 0.833 0.333 N 1.144 7 residues pruned to eliminate duplicates Z: 7 4.099 1.746 -0.096 0.435 1.000 0.333 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 3.763 1.828 0.124 0.482 0.600 0.200 CB 1.390 6 residues pruned to eliminate duplicates Z: 10 5.907 1.701 0.320 0.443 0.778 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 11 5.766 1.586 0.143 0.479 0.800 0.300 N 1.284 11 residues pruned to eliminate duplicates Z: 10 4.884 1.602 0.046 0.512 0.778 0.111 N 1.235 10 residues pruned to eliminate duplicates Z: 13 6.076 1.529 0.214 0.474 0.750 0.417 N 1.293 13 residues pruned to eliminate duplicates Z: 16 16.361 1.924 1.075 0.508 0.733 0.467 N 1.432 16 residues pruned to eliminate duplicates Z: 14 26.924 2.046 0.777 0.754 1.000 0.385 CB 1.637 14 residues pruned to eliminate duplicates Z: 22 36.940 2.077 0.893 0.758 0.952 0.571 N 1.711 22 residues pruned to eliminate duplicates Z: 20 41.830 2.190 0.858 0.855 1.000 0.632 N 1.741 20 residues pruned to eliminate duplicates Z: 21 37.477 2.024 0.946 0.831 1.000 0.800 N 1.599 20 residues pruned to eliminate duplicates Z: 21 29.207 2.057 0.597 0.813 0.950 0.700 CB 1.594 21 residues pruned to eliminate duplicates Z: 20 34.678 2.033 0.750 0.837 1.000 0.895 CB 1.673 20 residues pruned to eliminate duplicates Z: 16 35.961 2.154 1.067 0.844 1.000 0.800 N 1.552 16 residues pruned to eliminate duplicates Z: 15 22.632 2.072 0.886 0.753 0.857 0.714 N 1.441 15 residues pruned to eliminate duplicates Z: 21 30.769 2.087 0.742 0.769 0.900 0.650 N 1.657 21 residues pruned to eliminate duplicates Z: 14 15.078 2.118 1.056 0.722 0.615 0.462 N 1.277 14 residues pruned to eliminate duplicates Z: 18 25.073 2.079 0.939 0.726 0.824 0.647 N 1.493 18 residues pruned to eliminate duplicates Z: 19 35.921 2.179 0.831 0.778 0.944 0.889 CB 1.759 19 residues pruned to eliminate duplicates Z: 22 35.099 2.109 0.914 0.830 0.905 0.667 N 1.576 22 residues pruned to eliminate duplicates Z: 21 34.619 2.118 1.018 0.780 0.900 0.550 N 1.572 21 residues pruned to eliminate duplicates Z: 17 28.739 2.057 0.959 0.716 0.938 0.812 N 1.565 29 residues pruned to eliminate duplicates Z: 23 34.903 2.036 0.963 0.835 0.909 0.727 N 1.534 23 residues pruned to eliminate duplicates Z: 21 35.317 2.108 1.032 0.850 0.900 0.550 N 1.516 22 residues pruned to eliminate duplicates Z: 11 10.745 1.968 0.396 0.572 0.700 0.600 CB 1.648 11 residues pruned to eliminate duplicates Z: 9 10.794 1.978 0.414 0.541 0.875 0.500 N 1.498 9 residues pruned to eliminate duplicates Z: 6 13.230 1.943 0.573 0.768 1.000 0.600 CB 1.527 6 residues pruned to eliminate duplicates Z: 6 9.604 1.848 1.008 0.723 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 9 10.188 2.023 0.838 0.461 0.750 0.375 CB 1.344 9 residues pruned to eliminate duplicates Z: 9 12.220 2.004 0.478 0.706 1.000 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 15 18.770 2.140 0.594 0.718 0.857 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 19 11.294 1.871 0.731 0.445 0.889 0.278 CB 0.978 19 residues pruned to eliminate duplicates Z: 14 21.797 2.143 0.690 0.740 0.923 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 13 25.612 2.274 0.701 0.817 1.000 0.667 CB 1.451 13 residues pruned to eliminate duplicates Z: 13 27.116 2.277 0.704 0.838 1.000 0.667 CB 1.507 13 residues pruned to eliminate duplicates Z: 13 27.529 2.275 0.917 0.775 1.000 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 14 21.389 2.102 0.830 0.738 0.846 0.538 N 1.472 14 residues pruned to eliminate duplicates Z: 15 23.215 2.207 0.662 0.727 0.929 0.429 CB 1.484 15 residues pruned to eliminate duplicates Z: 30 23.389 2.136 0.746 0.589 0.897 0.586 CB 1.193 30 residues pruned to eliminate duplicates Z: 22 25.508 2.098 0.921 0.640 0.905 0.714 CB 1.339 22 residues pruned to eliminate duplicates Z: 27 23.229 2.142 0.761 0.562 0.885 0.577 CB 1.286 27 residues pruned to eliminate duplicates Z: 21 23.433 2.211 0.834 0.707 0.950 0.750 CB 1.127 21 residues pruned to eliminate duplicates Z: 32 22.198 2.112 0.761 0.541 0.839 0.516 CB 1.228 32 residues pruned to eliminate duplicates Z: 23 18.155 2.127 0.760 0.484 0.864 0.500 CB 1.217 23 residues pruned to eliminate duplicates Z: 19 10.117 1.987 0.698 0.397 0.833 0.444 CB 0.946 17 residues pruned to eliminate duplicates Z: 6 4.451 1.549 0.737 0.232 0.800 0.200 CA 1.263 6 residues pruned to eliminate duplicates Z: 33 20.061 2.070 0.636 0.503 0.875 0.500 CB 1.193 33 residues pruned to eliminate duplicates Z: 26 20.162 2.184 0.801 0.515 0.880 0.520 CB 1.148 26 residues pruned to eliminate duplicates Z: 30 20.070 2.104 0.776 0.523 0.759 0.483 CB 1.285 31 residues pruned to eliminate duplicates Z: 7 7.369 1.770 0.423 0.504 1.000 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 30 22.653 2.151 0.695 0.587 0.897 0.586 CB 1.184 30 residues pruned to eliminate duplicates Z: 14 7.189 2.032 0.603 0.335 0.692 0.462 CB 1.059 14 residues pruned to eliminate duplicates Z: 10 7.188 1.977 0.611 0.362 0.778 0.556 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 15.459 2.163 0.496 0.831 1.000 0.857 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 12.064 2.124 0.251 0.814 0.857 0.857 CB 1.525 8 residues pruned to eliminate duplicates Z: 9 11.259 2.107 0.519 0.484 1.000 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 20 18.763 2.205 0.461 0.550 0.789 0.526 CB 1.611 20 residues pruned to eliminate duplicates Z: 22 18.897 2.127 0.466 0.468 0.857 0.476 CB 1.593 22 residues pruned to eliminate duplicates Z: 21 16.707 2.167 0.295 0.535 0.850 0.500 CB 1.512 21 residues pruned to eliminate duplicates Z: 22 20.787 2.155 0.435 0.536 0.905 0.381 CB 1.565 28 residues pruned to eliminate duplicates Z: 16 17.409 2.142 0.543 0.583 0.800 0.400 CB 1.569 16 residues pruned to eliminate duplicates Z: 21 18.520 2.179 0.259 0.484 0.950 0.350 CB 1.614 21 residues pruned to eliminate duplicates Z: 9 12.796 1.817 0.766 0.789 0.875 0.750 N 1.250 9 residues pruned to eliminate duplicates Z: 27 18.173 2.082 0.508 0.465 0.808 0.615 CB 1.456 21 residues pruned to eliminate duplicates Z: 8 6.902 1.860 0.212 0.711 0.857 0.286 N 1.115 8 residues pruned to eliminate duplicates Z: 26 17.612 2.095 0.344 0.481 0.800 0.400 CB 1.594 26 residues pruned to eliminate duplicates Z: 21 19.078 2.133 0.487 0.495 0.850 0.400 CB 1.590 21 residues pruned to eliminate duplicates Z: 23 16.748 2.042 0.391 0.485 0.818 0.409 CB 1.560 23 residues pruned to eliminate duplicates Z: 25 20.135 2.162 0.437 0.518 0.833 0.667 CB 1.559 27 residues pruned to eliminate duplicates Z: 6 5.842 1.820 0.361 0.357 1.000 0.800 N 1.231 6 residues pruned to eliminate duplicates Z: 15 11.771 1.985 0.364 0.491 0.857 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 8 8.772 2.001 0.342 0.488 0.714 0.571 CB 1.749 8 residues pruned to eliminate duplicates Z: 10 9.049 2.053 0.439 0.378 0.778 0.667 CB 1.495 10 residues pruned to eliminate duplicates Z: 16 9.410 1.863 0.282 0.390 0.800 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 10 9.776 2.116 0.364 0.474 0.889 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 15 15.648 2.076 0.178 0.641 1.000 0.643 CB 1.500 15 residues pruned to eliminate duplicates Z: 15 12.000 2.006 0.169 0.591 0.929 0.714 CB 1.349 15 residues pruned to eliminate duplicates Z: 15 18.436 2.077 0.378 0.707 0.929 0.786 CB 1.537 15 residues pruned to eliminate duplicates Z: 13 21.277 1.943 0.553 0.803 1.000 0.667 CB 1.563 13 residues pruned to eliminate duplicates Z: 13 16.383 2.005 0.429 0.752 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 15.157 1.897 0.478 0.713 0.917 0.500 N 1.404 13 residues pruned to eliminate duplicates Z: 16 20.344 2.088 0.593 0.667 0.933 0.667 N 1.450 16 residues pruned to eliminate duplicates Z: 16 18.851 2.094 0.584 0.664 0.867 0.667 N 1.454 16 residues pruned to eliminate duplicates Z: 7 4.976 1.692 0.387 0.512 0.667 0.667 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 3.070 1.560 0.597 0.787 0.800 0.600 N 0.535 6 residues pruned to eliminate duplicates Z: 7 4.164 1.547 0.345 0.518 0.833 0.500 N 0.964 7 residues pruned to eliminate duplicates Z: 9 3.154 1.620 0.137 0.536 0.625 0.500 N 0.935 9 residues pruned to eliminate duplicates Z: 11 3.850 1.512 0.335 0.511 0.800 0.500 N 0.745 12 residues pruned to eliminate duplicates Z: 8 3.165 1.524 0.399 0.686 0.714 0.571 N 0.662 8 residues pruned to eliminate duplicates Z: 6 2.646 1.616 0.287 0.649 0.800 0.400 N 0.619 6 residues pruned to eliminate duplicates Z: 8 6.184 1.853 0.521 0.316 0.857 0.286 C 1.186 Z: 8 3.662 1.889 0.439 0.595 0.857 0.571 CB 0.543 8 residues pruned to eliminate duplicates Z: 10 10.285 1.953 0.396 0.710 1.000 0.667 CB 1.039 7 residues pruned to eliminate duplicates Z: 10 3.118 1.652 -0.029 0.479 0.778 0.444 CB 0.851 10 residues pruned to eliminate duplicates Z: 9 9.901 1.866 0.786 0.618 0.875 0.750 CB 1.073 7 residues pruned to eliminate duplicates Z: 13 10.104 1.722 0.364 0.854 1.000 0.917 CB 0.918 22 residues pruned to eliminate duplicates Z: 11 11.398 1.818 0.628 0.849 1.000 0.700 CB 0.903 10 residues pruned to eliminate duplicates Z: 13 8.259 1.579 0.364 0.833 1.000 0.750 CB 0.831 13 residues pruned to eliminate duplicates Z: 10 7.628 1.910 0.395 0.531 0.778 0.556 CB 1.190 9 residues pruned to eliminate duplicates Z: 10 9.109 1.917 0.428 0.704 1.000 0.667 CB 0.921 11 residues pruned to eliminate duplicates Z: 11 5.071 1.857 0.068 0.535 0.900 0.800 CB 0.868 11 residues pruned to eliminate duplicates Z: 7 3.250 1.813 0.368 0.184 0.500 0.167 CB 1.564 6 residues pruned to eliminate duplicates Z: 8 6.623 1.802 0.188 0.646 0.714 0.286 CB 1.429 8 residues pruned to eliminate duplicates Z: 9 12.052 1.889 0.506 0.517 1.000 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 8 10.034 1.782 0.261 0.717 1.000 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 9 12.684 1.878 0.577 0.557 1.000 0.500 CB 1.433 10 residues pruned to eliminate duplicates Z: 7 6.677 1.734 0.534 0.442 0.833 0.500 N 1.306 7 residues pruned to eliminate duplicates Z: 8 11.079 1.824 0.484 0.522 1.000 0.429 CB 1.514 8 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 15 E: 8 F: 6 G: 7 H: 12 I: 10 J: 8 K: 13 L: 23 M: 10 N: 37 O: 24 P: 20 Q: 29 R: 22 S: 11 T: 31 U: 25 V: 10 W: 9 X: 14 Y: 9 Z: 15 CC for partial structure against native data = 19.63 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.573, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.716, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.712, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.706, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3319 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: 10 10.603 2.207 0.662 0.397 0.556 0.333 O 1.934 B: 10 16.410 2.014 0.439 0.863 1.000 0.778 CB 1.385 C: 13 30.410 2.248 1.393 0.862 0.917 0.667 CB 1.307 D: 13 26.391 2.209 0.958 0.844 0.917 0.667 CB 1.429 12 residues pruned to eliminate duplicates E: 23 27.415 1.909 0.870 0.804 0.909 0.545 CB 1.381 F: 8 7.041 1.881 0.866 0.738 0.571 0.571 CB 1.072 G: 15 4.081 1.828 0.325 0.255 0.643 0.214 CB 0.927 H: 8 7.770 1.993 0.168 0.833 1.000 0.571 CB 0.946 6 1.439 1.756 0.062 0.106 0.600 0.200 CB 0.949 ? I: 12 15.156 2.008 0.212 0.895 1.000 1.000 CB 1.346 J: 12 10.893 1.942 0.667 0.388 0.818 0.455 N 1.397 10 residues pruned to eliminate duplicates K: 9 9.546 2.011 0.274 0.367 1.000 0.500 CB 1.518 L: 7 5.689 2.005 0.328 0.380 0.667 0.333 CB 1.486 6 residues pruned to eliminate duplicates M: 6 7.110 1.547 0.508 0.834 1.000 1.000 N 1.022 N: 10 9.474 2.117 0.312 0.639 0.667 0.333 CB 1.498 O: 13 22.131 2.150 0.844 0.822 1.000 0.500 CB 1.219 13 residues pruned to eliminate duplicates P: 6 2.860 1.691 -0.227 0.667 0.600 0.600 O 1.398 Q: 6 2.545 1.873 1.138 0.323 0.600 0.600 CB 0.576 R: 6 7.395 1.771 0.581 0.525 0.800 0.800 O 1.439 S: 6 9.118 2.234 0.256 0.562 0.800 0.600 CB 1.711 9 residues pruned to eliminate duplicates T: 14 17.887 2.058 0.806 0.821 0.846 0.692 CB 1.194 13 residues pruned to eliminate duplicates U: 24 15.823 1.821 0.386 0.882 1.000 0.696 CB 0.946 12 residues pruned to eliminate duplicates V: 14 27.190 2.085 0.943 0.851 1.000 0.846 CB 1.378 14 residues pruned to eliminate duplicates W: 6 9.291 1.839 0.422 0.823 1.000 1.000 CB 1.201 X: 28 13.293 2.069 0.283 0.429 0.778 0.370 CB 1.334 7 residues pruned to eliminate duplicates Y: 8 12.682 1.849 0.685 0.810 0.857 0.286 N 1.371 Z: 25 19.305 2.201 0.349 0.471 0.875 0.417 CB 1.562 28 residues pruned to eliminate duplicates Z: 7 9.472 2.018 0.053 0.836 1.000 0.667 CB 1.361 5 residues pruned to eliminate duplicates Z: 7 4.910 1.897 -0.196 0.886 1.000 0.833 CB 0.948 7 residues pruned to eliminate duplicates Z: 7 10.789 1.817 0.540 0.776 0.833 0.500 O 1.480 12 residues pruned to eliminate duplicates Z: 11 5.331 1.809 0.274 0.201 0.800 0.700 N 1.304 10 residues pruned to eliminate duplicates Z: 19 32.152 1.995 0.849 0.869 0.889 0.833 N 1.689 19 residues pruned to eliminate duplicates Z: 12 5.910 1.913 0.150 0.606 1.000 0.636 CB 0.732 Z: 10 9.046 1.814 0.374 0.756 0.889 0.778 CB 1.084 9 residues pruned to eliminate duplicates Z: 8 9.362 1.967 0.208 0.854 1.000 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 9 11.770 1.854 0.410 0.649 1.000 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 11 5.787 1.775 0.413 0.525 0.700 0.500 CB 1.017 Z: 13 13.800 1.755 0.436 0.885 1.000 0.833 CB 1.141 13 residues pruned to eliminate duplicates Z: 9 4.043 1.794 0.473 0.412 0.625 0.375 N 0.949 Z: 9 4.595 1.715 0.498 0.604 0.500 0.500 N 1.146 Z: 18 13.820 1.888 0.326 0.849 0.941 0.824 CB 1.054 18 residues pruned to eliminate duplicates Z: 15 20.749 2.097 0.717 0.825 0.929 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 8 4.774 1.596 0.050 0.690 1.000 0.429 N 0.905 Z: 7 7.084 1.614 0.430 0.756 1.000 0.500 O 0.997 Z: 6 5.439 1.710 0.230 0.609 0.800 0.400 O 1.303 Z: 7 7.134 1.771 0.253 0.726 0.833 0.667 CA 1.286 7 residues pruned to eliminate duplicates Z: 8 4.082 1.560 0.424 0.432 0.714 0.286 N 1.044 Z: 12 6.214 1.767 0.475 0.403 0.818 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 21 23.924 1.936 0.599 0.888 1.000 0.900 CB 1.244 24 residues pruned to eliminate duplicates Z: 10 4.315 1.713 0.107 0.379 0.778 0.556 CB 1.110 Z: 10 9.468 1.678 0.548 0.738 1.000 0.556 CB 0.981 Z: 23 24.138 1.906 0.703 0.888 0.955 0.636 CB 1.197 21 residues pruned to eliminate duplicates Z: 27 16.472 2.129 0.229 0.512 0.846 0.500 CB 1.442 28 residues pruned to eliminate duplicates Z: 6 2.923 1.569 0.047 0.579 0.800 0.600 CB 0.922 Z: 10 13.512 1.824 0.486 0.768 0.889 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 6 7.061 1.742 0.627 0.753 1.000 0.800 CB 0.890 Z: 20 32.255 1.984 0.891 0.878 0.947 0.947 N 1.511 21 residues pruned to eliminate duplicates Z: 6 3.334 1.470 1.357 0.299 0.600 0.400 CB 0.897 Z: 8 17.497 1.969 0.927 0.851 1.000 0.714 CB 1.290 9 residues pruned to eliminate duplicates Z: 12 5.721 1.725 0.648 0.924 0.909 0.727 CB 0.469 Z: 7 4.112 1.681 0.151 0.760 0.667 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 12 9.785 1.617 0.355 0.699 0.909 0.455 CB 1.235 Z: 6 5.863 1.668 0.081 0.637 1.000 0.600 N 1.278 5 residues pruned to eliminate duplicates Z: 6 3.031 1.740 0.825 0.324 0.800 0.600 CB 0.647 Z: 24 19.371 1.832 0.590 0.848 0.870 0.739 CB 1.183 24 residues pruned to eliminate duplicates Z: 12 17.501 1.995 1.153 0.728 0.909 0.364 CB 1.101 12 residues pruned to eliminate duplicates Z: 11 6.998 2.015 0.193 0.395 0.800 0.400 CB 1.287 9 residues pruned to eliminate duplicates Z: 18 11.572 1.940 0.266 0.460 0.824 0.706 CB 1.444 15 residues pruned to eliminate duplicates Z: 8 8.002 1.857 0.129 0.791 1.000 0.429 CA 1.117 8 residues pruned to eliminate duplicates Z: 11 8.020 1.735 0.853 0.836 0.800 0.600 N 0.738 11 residues pruned to eliminate duplicates 6 1.581 1.545 0.098 0.361 0.800 0.400 CB 0.605 ? Z: 8 10.503 1.766 1.097 0.870 0.857 0.714 N 0.913 8 residues pruned to eliminate duplicates Z: 21 33.449 2.009 0.721 0.820 1.000 0.800 CB 1.639 22 residues pruned to eliminate duplicates Z: 15 19.203 2.114 0.605 0.853 1.000 0.786 CB 1.117 15 residues pruned to eliminate duplicates Z: 13 12.245 1.843 0.854 0.349 0.917 0.667 CB 1.328 18 residues pruned to eliminate duplicates Z: 7 8.639 1.970 0.310 0.690 1.000 0.333 CB 1.149 7 residues pruned to eliminate duplicates Z: 24 20.989 1.874 0.586 0.891 0.870 0.696 CB 1.218 24 residues pruned to eliminate duplicates Z: 12 8.911 2.002 0.368 0.443 0.818 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 8 4.157 1.692 -0.007 0.380 0.857 0.571 CB 1.241 Z: 7 4.513 1.622 0.300 0.614 0.833 0.667 CB 0.941 Z: 8 11.068 1.739 0.354 0.820 1.000 0.857 N 1.346 8 residues pruned to eliminate duplicates Z: 10 4.226 1.556 0.156 0.574 0.667 0.556 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 7.325 1.782 0.698 0.303 0.857 0.571 C 1.330 Z: 9 9.121 1.919 0.372 0.836 1.000 0.875 CB 0.917 Z: 6 2.478 1.716 0.737 0.137 0.600 0.400 CB 0.973 Z: 15 12.613 1.823 0.338 0.726 0.929 0.643 CB 1.215 10 residues pruned to eliminate duplicates Z: 7 12.446 2.010 1.011 0.828 1.000 0.833 CB 0.947 7 residues pruned to eliminate duplicates Z: 6 5.930 1.829 0.065 0.708 1.000 0.400 CB 1.127 Z: 9 4.478 1.952 0.464 0.250 0.625 0.500 CB 1.182 9 residues pruned to eliminate duplicates Z: 6 2.990 1.410 0.665 0.673 0.800 0.600 O 0.607 Z: 13 29.061 2.117 1.174 0.870 0.917 0.833 N 1.452 13 residues pruned to eliminate duplicates Z: 8 6.793 1.755 0.925 0.859 1.000 0.714 CB 0.559 6 residues pruned to eliminate duplicates Z: 8 3.606 1.731 0.334 0.597 0.857 0.429 CB 0.628 Z: 20 18.019 2.192 0.404 0.524 0.842 0.368 CB 1.559 20 residues pruned to eliminate duplicates Z: 8 6.950 1.796 0.844 0.395 0.857 0.571 CB 1.035 Z: 8 9.008 1.813 0.610 0.691 0.857 0.429 CB 1.143 9 residues pruned to eliminate duplicates Z: 6 5.513 1.492 0.628 0.472 0.800 0.600 O 1.306 Z: 19 15.874 1.723 0.623 0.852 1.000 0.778 CB 0.990 15 residues pruned to eliminate duplicates Z: 8 3.758 1.615 0.833 0.241 0.857 0.286 CB 0.756 Z: 10 7.147 1.596 0.104 0.601 1.000 0.667 N 1.227 Z: 7 4.907 1.616 0.075 0.705 0.833 0.333 CB 1.148 Z: 6 2.987 1.995 0.536 0.748 0.800 0.600 CB 0.436 6 residues pruned to eliminate duplicates Z: 6 2.470 1.857 -0.070 0.331 0.800 0.600 CB 0.961 Z: 11 5.806 1.815 0.111 0.340 0.800 0.400 CB 1.356 11 residues pruned to eliminate duplicates Z: 13 8.568 1.967 0.432 0.529 0.833 0.500 CB 1.024 13 residues pruned to eliminate duplicates Z: 6 5.719 1.879 0.267 0.757 0.600 0.600 N 1.424 6 residues pruned to eliminate duplicates Z: 8 4.609 1.527 0.922 0.428 0.714 0.286 CB 0.895 Z: 17 15.217 1.795 0.678 0.854 1.000 0.688 CB 0.932 17 residues pruned to eliminate duplicates Z: 8 9.840 1.653 0.528 0.721 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 3.379 1.560 0.229 0.225 0.714 0.571 N 1.285 Z: 6 5.059 1.800 0.105 0.555 0.800 0.400 O 1.348 Z: 25 11.997 1.980 0.313 0.446 1.000 0.583 CB 0.996 23 residues pruned to eliminate duplicates Z: 12 7.865 1.639 0.651 0.775 0.909 0.636 CB 0.756 12 residues pruned to eliminate duplicates Z: 7 4.842 1.644 0.091 0.424 0.833 0.500 CA 1.432 Z: 19 11.598 1.977 0.077 0.469 0.833 0.500 CB 1.590 9 residues pruned to eliminate duplicates Z: 13 8.946 2.025 0.297 0.541 0.833 0.667 CB 1.134 14 residues pruned to eliminate duplicates Z: 20 19.784 1.891 0.474 0.909 0.947 0.684 CB 1.220 20 residues pruned to eliminate duplicates Z: 27 9.486 1.973 0.298 0.363 0.885 0.385 CB 0.952 27 residues pruned to eliminate duplicates Z: 8 6.349 1.654 0.141 0.765 1.000 0.857 N 1.005 Z: 6 2.471 1.529 0.121 0.230 0.800 0.400 N 1.105 Z: 15 11.485 1.631 0.575 0.692 1.000 0.571 CB 1.002 9 residues pruned to eliminate duplicates Z: 6 5.855 1.784 -0.060 0.747 1.000 0.600 CB 1.252 Z: 7 3.116 1.542 0.193 0.369 1.000 0.333 CB 0.796 Z: 15 17.019 2.051 0.709 0.668 0.857 0.571 CB 1.296 16 residues pruned to eliminate duplicates Z: 6 6.486 1.457 0.250 0.841 1.000 1.000 O 1.188 Z: 6 7.721 1.808 0.389 0.705 1.000 0.800 CB 1.141 5 residues pruned to eliminate duplicates Z: 6 3.084 1.293 0.483 0.233 1.000 0.600 N 0.981 Z: 6 3.843 1.298 0.475 0.609 0.800 0.800 N 1.012 Z: 7 6.621 1.933 0.554 0.807 0.833 0.833 CB 0.826 Z: 7 8.336 1.740 0.521 0.674 0.833 0.833 N 1.315 6 residues pruned to eliminate duplicates Z: 6 2.361 1.328 0.606 0.381 0.600 0.600 O 0.936 Z: 16 11.103 2.002 0.251 0.438 0.867 0.600 CB 1.407 16 residues pruned to eliminate duplicates Z: 7 2.967 1.550 -0.030 0.347 0.833 0.500 N 1.141 Z: 22 22.352 1.880 0.538 0.897 1.000 0.619 CB 1.207 21 residues pruned to eliminate duplicates Z: 8 2.752 1.547 0.175 0.481 0.714 0.571 CB 0.816 Z: 13 5.731 1.508 0.449 0.436 0.833 0.500 N 0.971 5 residues pruned to eliminate duplicates Z: 8 2.915 1.372 0.313 0.655 0.857 0.714 CB 0.618 Z: 6 5.179 1.722 0.010 0.389 1.000 0.600 CB 1.498 Z: 7 2.813 1.824 0.478 0.083 0.667 0.500 N 1.096 Z: 7 3.756 1.547 -0.019 0.411 1.000 0.333 CB 1.110 6 1.930 1.735 -0.071 0.146 1.000 0.400 CB 0.828 ? Z: 9 5.599 1.495 0.341 0.548 0.875 0.625 CB 1.077 Z: 11 3.845 1.963 0.181 0.153 0.700 0.400 N 1.147 11 residues pruned to eliminate duplicates Z: 15 12.713 1.692 0.793 0.839 0.929 0.500 CB 0.901 15 residues pruned to eliminate duplicates Z: 6 2.651 1.735 0.213 0.354 0.600 0.200 CB 1.099 Z: 14 27.261 2.204 0.896 0.865 1.000 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 7 2.330 1.272 0.579 0.396 0.833 0.500 CB 0.635 Z: 8 5.486 1.650 0.740 0.367 0.714 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 2.095 1.383 0.261 0.197 0.714 0.429 CB 0.911 Z: 9 8.525 1.977 0.349 0.444 0.750 0.750 CB 1.597 9 residues pruned to eliminate duplicates Z: 15 11.915 1.729 0.304 0.820 1.000 0.714 CB 1.070 15 residues pruned to eliminate duplicates Z: 15 6.702 1.693 0.319 0.381 0.714 0.357 CB 1.275 7 residues pruned to eliminate duplicates Z: 6 4.460 1.627 0.223 0.512 1.000 0.600 N 0.991 6 1.630 1.346 0.223 0.847 1.000 0.800 CB 0.329 ? Z: 19 13.821 1.966 0.622 0.522 0.722 0.444 CB 1.385 19 residues pruned to eliminate duplicates Z: 10 5.157 1.607 0.695 0.523 0.778 0.333 CB 0.793 9 residues pruned to eliminate duplicates Z: 16 12.880 1.982 0.393 0.538 0.800 0.600 N 1.451 16 residues pruned to eliminate duplicates 7 1.713 1.358 0.382 0.226 0.667 0.333 CB 0.770 ? Z: 8 2.485 1.332 0.622 0.108 0.714 0.143 N 1.001 8 residues pruned to eliminate duplicates Z: 7 2.406 1.723 0.114 0.645 0.500 0.333 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 2.622 1.265 0.835 0.299 0.800 0.400 CB 0.790 Z: 6 2.423 1.369 0.814 0.530 0.800 0.600 CB 0.529 Z: 7 2.164 1.515 0.959 0.101 0.500 0.167 N 0.992 Z: 9 4.107 1.923 0.240 0.337 0.750 0.375 CB 0.970 9 residues pruned to eliminate duplicates Z: 12 10.964 2.047 0.325 0.452 0.818 0.636 CB 1.565 12 residues pruned to eliminate duplicates Z: 6 5.959 1.774 0.541 0.280 1.000 0.800 N 1.249 Z: 10 5.916 1.564 0.417 0.285 1.000 0.667 N 1.133 10 residues pruned to eliminate duplicates Z: 10 4.897 1.490 0.974 0.318 0.667 0.444 CB 1.018 6 1.318 1.080 0.462 0.574 1.000 0.600 CB 0.348 ? Z: 8 9.989 1.816 0.349 0.849 0.857 0.714 CB 1.333 8 residues pruned to eliminate duplicates 6 1.849 1.261 0.249 0.553 0.800 0.400 CB 0.623 ? Z: 23 14.489 2.165 0.242 0.540 0.727 0.545 CB 1.519 23 residues pruned to eliminate duplicates 6 1.040 1.694 -0.102 0.100 0.600 0.200 CB 0.849 ? Z: 11 10.884 1.753 0.713 0.835 0.800 0.500 CB 1.073 9 residues pruned to eliminate duplicates Z: 9 4.738 1.420 0.358 0.507 0.875 0.500 N 0.986 6 1.312 1.414 0.297 0.470 0.800 0.400 CB 0.412 ? Z: 10 2.439 1.470 0.097 0.260 0.667 0.556 CB 0.995 Z: 7 3.298 1.520 0.746 0.230 0.667 0.500 N 1.042 Z: 9 3.186 1.422 0.225 0.398 0.875 0.375 N 0.822 Z: 7 4.464 1.462 0.167 0.437 1.000 0.667 CA 1.141 Z: 6 3.851 1.715 0.133 0.419 1.000 0.600 CB 0.964 5 residues pruned to eliminate duplicates Z: 20 15.531 2.183 0.429 0.468 0.789 0.421 CB 1.495 20 residues pruned to eliminate duplicates Z: 7 2.476 1.622 0.297 0.221 0.667 0.500 CB 0.999 Z: 8 3.941 1.740 0.724 0.290 0.714 0.286 N 0.880 7 1.348 1.300 0.268 0.311 0.500 0.333 CA 0.823 ? Z: 6 2.743 1.378 0.259 0.283 0.800 0.200 CA 1.128 Z: 6 3.595 1.376 0.435 0.497 0.800 0.400 O 1.021 Z: 6 2.460 1.558 0.041 0.282 0.800 0.600 C 1.084 Z: 13 12.105 1.833 0.445 0.721 0.917 0.750 CB 1.179 13 residues pruned to eliminate duplicates 6 1.225 1.214 -0.070 0.374 0.600 0.400 N 0.925 ? Z: 10 6.163 1.659 0.454 0.775 0.778 0.556 CB 0.859 10 residues pruned to eliminate duplicates Z: 6 3.492 1.376 0.717 0.533 0.800 0.800 N 0.800 Z: 6 3.150 1.465 0.312 0.276 0.800 0.400 N 1.180 Z: 7 5.284 1.942 0.835 0.392 0.667 0.500 CB 1.017 Z: 15 10.625 1.825 0.501 0.438 0.786 0.429 CB 1.406 15 residues pruned to eliminate duplicates Z: 6 3.803 1.595 0.582 0.390 0.600 0.600 N 1.263 Z: 23 19.609 1.872 0.566 0.846 0.909 0.773 CB 1.165 23 residues pruned to eliminate duplicates 7 1.036 1.167 0.311 0.247 0.667 0.333 O 0.555 ? Z: 6 5.614 1.315 0.846 0.856 1.000 1.000 CB 0.763 3 residues pruned to eliminate duplicates Z: 18 22.288 1.934 0.666 0.843 0.941 0.647 CB 1.328 18 residues pruned to eliminate duplicates Z: 7 4.673 1.867 0.168 0.328 0.667 0.667 N 1.586 7 residues pruned to eliminate duplicates Z: 6 4.369 1.487 0.101 0.518 1.000 0.400 N 1.172 Z: 10 20.191 1.988 0.976 0.686 1.000 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 6 3.036 1.333 0.765 0.316 0.800 0.400 O 0.884 6 residues pruned to eliminate duplicates Z: 9 5.249 1.585 0.256 0.395 0.875 0.250 C 1.190 Using tripeptides from previous cycle as seeds Z: 6 7.633 1.801 0.111 0.793 1.000 0.800 CB 1.320 6 residues pruned to eliminate duplicates Z: 11 7.334 1.565 0.176 0.811 1.000 0.500 O 0.961 6 residues pruned to eliminate duplicates Z: 8 6.774 1.651 0.051 0.792 1.000 0.571 O 1.143 8 residues pruned to eliminate duplicates Z: 9 5.412 1.779 0.501 0.413 0.625 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 10 6.393 1.638 0.267 0.437 0.889 0.333 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 7.781 1.631 -0.034 0.804 1.000 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 8.073 1.763 0.027 0.722 1.000 0.444 CB 1.217 11 residues pruned to eliminate duplicates Z: 9 6.612 1.659 0.129 0.751 0.875 0.500 CB 1.140 10 residues pruned to eliminate duplicates Z: 11 7.432 1.636 0.286 0.771 0.900 0.900 CB 0.976 11 residues pruned to eliminate duplicates Z: 7 4.925 1.607 0.208 0.686 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 3.832 1.737 0.831 0.146 0.750 0.250 CB 0.880 Z: 7 4.736 1.591 0.176 0.575 0.833 0.500 CB 1.153 Z: 7 4.909 1.571 0.240 0.513 0.833 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 10 5.298 1.562 0.396 0.398 0.889 0.333 CB 1.015 12 residues pruned to eliminate duplicates Z: 8 4.774 1.479 0.464 0.521 0.857 0.286 O 0.952 8 residues pruned to eliminate duplicates Z: 10 5.123 1.854 0.332 0.209 0.778 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 5.445 1.790 0.326 0.303 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 12 7.659 1.814 0.347 0.355 0.909 0.455 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 8.727 1.780 0.451 0.454 0.917 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 6 9.835 1.773 2.009 0.458 0.600 0.400 CB 1.434 6 residues pruned to eliminate duplicates Z: 6 4.713 1.553 0.513 0.475 1.000 0.400 N 0.919 Z: 11 6.645 1.616 0.310 0.410 0.900 0.400 CB 1.212 19 residues pruned to eliminate duplicates Z: 7 3.805 1.195 0.718 0.638 1.000 0.333 CA 0.665 Z: 9 7.540 1.591 0.308 0.589 0.875 0.500 CB 1.345 5 residues pruned to eliminate duplicates Z: 6 6.957 1.894 0.026 0.636 1.000 0.600 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 6.481 1.638 0.360 0.628 1.000 1.000 N 1.053 7 residues pruned to eliminate duplicates Z: 6 5.264 1.695 0.646 0.476 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates 6 1.380 1.366 0.440 0.294 0.600 0.400 CB 0.658 ? Z: 7 2.286 1.498 0.787 0.801 1.000 0.667 CB 0.268 Z: 9 4.408 1.251 0.685 0.685 1.000 0.375 CB 0.624 6 residues pruned to eliminate duplicates Z: 7 4.841 1.428 0.284 0.770 0.667 0.333 N 1.273 6 residues pruned to eliminate duplicates Z: 9 5.236 1.421 0.345 0.656 0.750 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 10 4.995 1.349 0.279 0.632 0.778 0.444 CA 1.096 9 residues pruned to eliminate duplicates Z: 8 7.156 1.447 0.285 0.776 1.000 0.571 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 5.083 1.474 0.543 0.851 0.833 0.833 CB 0.810 7 residues pruned to eliminate duplicates Z: 16 10.807 1.771 0.396 0.641 0.933 0.667 CB 1.059 16 residues pruned to eliminate duplicates Z: 14 8.282 1.804 0.249 0.607 0.923 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 13 6.620 1.812 0.219 0.477 0.833 0.500 CB 1.062 13 residues pruned to eliminate duplicates Z: 15 17.082 1.890 0.847 0.733 1.000 0.714 CB 1.060 15 residues pruned to eliminate duplicates Z: 13 10.080 1.848 0.608 0.738 0.917 0.667 CB 0.863 13 residues pruned to eliminate duplicates Z: 16 13.705 1.818 0.668 0.680 0.933 0.667 CB 1.060 16 residues pruned to eliminate duplicates Z: 12 10.142 1.885 0.946 0.547 0.727 0.455 CB 1.095 12 residues pruned to eliminate duplicates Z: 10 16.414 2.024 0.714 0.679 1.000 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 10 17.097 2.000 0.749 0.724 1.000 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 12 12.890 1.943 0.679 0.574 0.909 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 17.018 1.989 0.789 0.677 1.000 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 13 13.597 1.891 0.523 0.613 0.917 0.500 N 1.337 13 residues pruned to eliminate duplicates Z: 11 14.560 1.967 0.595 0.645 1.000 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 14 18.566 1.818 0.598 0.776 1.000 0.846 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 17.614 1.856 0.526 0.775 1.000 0.769 CB 1.352 13 residues pruned to eliminate duplicates Z: 18 15.366 1.813 0.536 0.802 1.000 0.706 CB 1.028 18 residues pruned to eliminate duplicates Z: 14 13.459 1.831 0.485 0.720 0.923 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 14 13.487 1.869 0.619 0.695 0.846 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 8 5.887 1.464 0.250 0.520 1.000 0.571 N 1.193 Z: 9 7.136 1.474 0.199 0.809 1.000 0.625 O 1.090 7 residues pruned to eliminate duplicates Z: 6 4.794 1.634 0.142 0.816 0.800 0.800 CB 1.091 5 residues pruned to eliminate duplicates Z: 7 4.773 1.426 0.444 0.853 0.833 0.667 O 0.839 7 residues pruned to eliminate duplicates Z: 20 10.402 1.800 0.376 0.274 0.895 0.263 CB 1.390 34 residues pruned to eliminate duplicates Z: 6 3.198 1.503 -0.065 0.525 1.000 0.400 CB 0.994 Z: 12 6.589 1.777 0.279 0.652 0.727 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 14 10.061 1.780 0.316 0.406 0.923 0.308 N 1.424 20 residues pruned to eliminate duplicates Z: 11 6.624 1.508 0.355 0.822 0.900 0.600 CB 0.862 6 residues pruned to eliminate duplicates Z: 12 13.446 1.782 0.780 0.670 0.909 0.273 N 1.201 12 residues pruned to eliminate duplicates Z: 9 9.632 1.951 0.998 0.466 0.750 0.750 CB 1.206 7 residues pruned to eliminate duplicates Z: 12 11.606 1.790 0.612 0.746 0.727 0.636 N 1.339 12 residues pruned to eliminate duplicates Z: 6 3.530 1.644 0.352 0.420 0.800 0.800 CB 0.965 6 residues pruned to eliminate duplicates Z: 7 3.398 1.781 -0.014 0.520 0.833 0.333 CB 0.930 7 residues pruned to eliminate duplicates Z: 16 5.921 1.858 0.123 0.255 0.667 0.200 CB 1.455 16 residues pruned to eliminate duplicates Z: 10 4.594 1.945 0.225 0.316 0.667 0.444 N 1.182 10 residues pruned to eliminate duplicates Z: 31 13.056 1.846 0.331 0.328 0.800 0.433 CB 1.464 28 residues pruned to eliminate duplicates Z: 7 3.195 1.378 0.270 0.441 0.833 0.500 N 0.951 7 residues pruned to eliminate duplicates Z: 18 11.524 1.966 0.330 0.429 0.765 0.706 CB 1.505 23 residues pruned to eliminate duplicates Z: 19 10.709 1.885 0.159 0.485 0.833 0.667 CB 1.408 19 residues pruned to eliminate duplicates Z: 18 10.708 1.962 0.324 0.409 0.824 0.412 CB 1.335 18 residues pruned to eliminate duplicates Z: 15 9.221 2.062 0.275 0.492 0.643 0.571 CB 1.470 15 residues pruned to eliminate duplicates Z: 18 13.142 1.968 0.194 0.563 0.941 0.588 CB 1.356 16 residues pruned to eliminate duplicates Z: 19 16.296 1.991 0.351 0.556 0.944 0.667 CB 1.432 18 residues pruned to eliminate duplicates Z: 6 5.136 1.579 1.150 0.283 0.800 0.400 CA 1.080 6 residues pruned to eliminate duplicates Z: 17 12.995 2.018 0.233 0.557 0.875 0.625 CB 1.411 17 residues pruned to eliminate duplicates Z: 21 11.268 1.906 0.238 0.507 0.850 0.650 CB 1.246 21 residues pruned to eliminate duplicates Z: 8 4.750 2.021 -0.204 0.592 0.857 0.714 CB 1.193 8 residues pruned to eliminate duplicates Z: 16 11.620 2.074 0.074 0.489 0.933 0.600 CB 1.460 16 residues pruned to eliminate duplicates Z: 20 13.528 1.958 0.320 0.487 0.895 0.579 CB 1.359 20 residues pruned to eliminate duplicates Z: 7 3.571 1.592 0.218 0.621 0.667 0.000 N 1.006 8 residues pruned to eliminate duplicates Z: 14 8.101 1.602 0.087 0.692 0.923 0.462 CB 1.173 14 residues pruned to eliminate duplicates Z: 9 4.125 1.669 0.111 0.709 0.750 0.500 CB 0.868 9 residues pruned to eliminate duplicates Z: 10 8.751 1.809 0.457 0.530 0.889 0.333 N 1.208 10 residues pruned to eliminate duplicates Z: 11 7.033 1.776 0.461 0.463 0.800 0.400 CB 1.113 11 residues pruned to eliminate duplicates Z: 16 6.109 1.683 0.295 0.447 0.867 0.400 CB 0.882 16 residues pruned to eliminate duplicates Z: 7 4.168 1.959 0.124 0.661 0.667 0.167 CB 0.998 7 residues pruned to eliminate duplicates Z: 11 6.371 1.741 0.611 0.487 0.800 0.400 CB 0.909 11 residues pruned to eliminate duplicates Z: 13 7.769 1.811 0.265 0.660 0.750 0.333 CB 1.125 13 residues pruned to eliminate duplicates Z: 14 9.641 1.836 0.366 0.742 0.846 0.462 CB 1.014 14 residues pruned to eliminate duplicates Z: 7 6.114 1.784 -0.035 0.693 1.000 0.333 CB 1.216 7 residues pruned to eliminate duplicates Z: 8 5.532 1.741 -0.010 0.591 1.000 0.286 N 1.112 8 residues pruned to eliminate duplicates Z: 13 6.294 1.748 0.200 0.541 0.833 0.333 CB 0.998 13 residues pruned to eliminate duplicates Z: 7 5.271 1.744 0.317 0.655 0.667 0.333 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 6.276 1.812 0.214 0.782 0.800 0.200 N 1.245 6 residues pruned to eliminate duplicates Z: 11 8.219 1.736 0.531 0.673 0.900 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 10 7.866 1.691 0.822 0.539 0.778 0.667 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 5.815 1.741 0.553 0.524 0.714 0.143 N 1.112 8 residues pruned to eliminate duplicates Z: 9 9.817 2.044 0.148 0.871 1.000 0.875 CB 1.079 8 residues pruned to eliminate duplicates Z: 8 9.561 1.978 0.315 0.885 1.000 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 15 9.119 1.969 0.142 0.575 0.929 0.643 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 8.122 1.978 0.281 0.872 1.000 0.857 CB 0.883 8 residues pruned to eliminate duplicates Z: 8 8.915 2.077 0.389 0.599 0.857 0.429 CB 1.240 17 residues pruned to eliminate duplicates Z: 7 10.966 2.015 0.578 0.885 1.000 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 14 10.450 2.050 0.227 0.582 0.846 0.538 CB 1.259 15 residues pruned to eliminate duplicates Z: 7 7.892 1.988 0.396 0.864 0.833 0.667 CB 1.022 6 residues pruned to eliminate duplicates Z: 14 10.753 1.936 0.362 0.656 0.923 0.538 CB 1.060 14 residues pruned to eliminate duplicates Z: 19 13.199 1.929 0.401 0.584 1.000 0.500 CB 1.062 16 residues pruned to eliminate duplicates Z: 10 6.110 1.859 0.082 0.537 0.778 0.333 CB 1.255 10 residues pruned to eliminate duplicates Z: 6 2.832 1.861 -0.122 0.513 0.800 0.400 CB 0.957 6 residues pruned to eliminate duplicates Z: 9 6.451 1.962 -0.104 0.500 0.875 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 16 10.639 1.904 0.233 0.505 0.933 0.333 CB 1.248 16 residues pruned to eliminate duplicates Z: 10 8.292 1.776 0.361 0.576 0.778 0.556 O 1.367 10 residues pruned to eliminate duplicates Z: 14 9.882 1.793 0.510 0.394 0.846 0.385 N 1.338 14 residues pruned to eliminate duplicates Z: 9 7.756 1.813 0.415 0.482 0.750 0.250 O 1.452 9 residues pruned to eliminate duplicates Z: 11 7.610 1.891 0.223 0.447 0.900 0.400 CB 1.221 10 residues pruned to eliminate duplicates Z: 22 21.270 1.905 0.386 0.861 1.000 0.762 CB 1.291 22 residues pruned to eliminate duplicates Z: 7 3.070 1.733 0.358 0.393 0.667 0.167 N 0.895 7 residues pruned to eliminate duplicates Z: 11 11.756 1.823 0.544 0.500 1.000 0.200 N 1.321 11 residues pruned to eliminate duplicates Z: 9 12.084 1.889 0.913 0.502 0.875 0.375 N 1.348 9 residues pruned to eliminate duplicates Z: 9 12.417 1.874 0.826 0.700 0.875 0.625 N 1.222 9 residues pruned to eliminate duplicates Z: 16 15.904 1.863 0.497 0.709 0.933 0.733 CB 1.304 16 residues pruned to eliminate duplicates Z: 14 17.458 1.961 0.263 0.807 1.000 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 24 22.140 1.835 0.517 0.878 1.000 0.652 CB 1.204 24 residues pruned to eliminate duplicates Z: 14 9.397 1.850 0.458 0.482 0.846 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 8.716 2.023 0.400 0.637 1.000 1.000 CA 1.210 6 residues pruned to eliminate duplicates Z: 12 7.468 1.933 0.205 0.541 0.818 0.636 CB 1.134 12 residues pruned to eliminate duplicates Z: 12 11.500 1.886 0.500 0.719 1.000 0.818 CB 1.006 12 residues pruned to eliminate duplicates Z: 19 9.938 1.834 0.377 0.514 0.833 0.556 CB 1.098 19 residues pruned to eliminate duplicates Z: 12 10.159 1.777 0.682 0.778 0.818 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 23 16.412 1.865 0.591 0.660 0.909 0.682 CB 1.118 23 residues pruned to eliminate duplicates Z: 21 10.255 1.703 0.546 0.467 0.800 0.500 CB 1.126 21 residues pruned to eliminate duplicates Z: 14 14.542 1.937 0.802 0.631 0.846 0.692 CB 1.207 14 residues pruned to eliminate duplicates Z: 23 16.413 1.861 0.692 0.676 0.864 0.682 CB 1.095 23 residues pruned to eliminate duplicates Z: 22 17.231 1.800 0.832 0.707 0.905 0.667 CB 1.044 22 residues pruned to eliminate duplicates Z: 21 14.132 1.770 0.858 0.524 0.800 0.650 CB 1.173 13 residues pruned to eliminate duplicates Z: 9 16.340 1.949 0.744 0.859 1.000 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 15 13.652 1.827 0.678 0.663 0.857 0.643 CB 1.194 15 residues pruned to eliminate duplicates Z: 10 12.868 1.926 0.714 0.732 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 17 10.565 1.788 0.595 0.590 0.875 0.750 CB 0.971 17 residues pruned to eliminate duplicates Z: 21 9.552 1.713 0.605 0.491 0.750 0.450 CB 1.045 21 residues pruned to eliminate duplicates Z: 21 18.180 1.860 0.807 0.714 0.900 0.550 CB 1.108 21 residues pruned to eliminate duplicates Z: 13 36.234 2.174 0.976 0.914 1.000 0.917 N 1.722 14 residues pruned to eliminate duplicates Z: 19 23.633 1.978 0.892 0.698 0.889 0.778 CB 1.399 17 residues pruned to eliminate duplicates Z: 22 34.062 1.973 0.742 0.885 1.000 0.810 CB 1.561 22 residues pruned to eliminate duplicates Z: 18 25.136 2.009 0.900 0.809 0.824 0.647 CB 1.482 18 residues pruned to eliminate duplicates Z: 17 28.217 2.032 0.875 0.834 0.938 0.688 CB 1.481 16 residues pruned to eliminate duplicates Z: 21 31.167 2.064 0.764 0.825 0.900 0.550 CB 1.604 21 residues pruned to eliminate duplicates Z: 9 10.359 2.101 0.492 0.506 0.750 0.625 CB 1.548 9 residues pruned to eliminate duplicates Z: 13 23.947 2.156 0.889 0.684 0.833 0.667 CB 1.721 13 residues pruned to eliminate duplicates Z: 12 33.025 2.136 1.007 0.847 1.000 0.727 CB 1.725 12 residues pruned to eliminate duplicates Z: 15 21.169 2.038 0.773 0.807 0.857 0.643 N 1.397 15 residues pruned to eliminate duplicates Z: 14 19.073 2.017 0.927 0.722 0.846 0.462 N 1.317 14 residues pruned to eliminate duplicates Z: 15 26.769 2.008 0.826 0.773 1.000 0.714 CB 1.533 15 residues pruned to eliminate duplicates Z: 16 27.140 2.018 0.797 0.737 0.933 0.533 CB 1.674 16 residues pruned to eliminate duplicates Z: 17 23.727 1.972 0.933 0.698 0.875 0.500 N 1.485 17 residues pruned to eliminate duplicates Z: 15 23.570 2.047 0.902 0.806 0.857 0.714 N 1.446 15 residues pruned to eliminate duplicates Z: 9 12.766 1.865 0.995 0.373 1.000 0.375 N 1.390 16 residues pruned to eliminate duplicates Z: 15 21.115 1.965 0.786 0.846 0.857 0.643 N 1.394 15 residues pruned to eliminate duplicates Z: 11 13.280 1.822 1.023 0.569 0.800 0.200 N 1.332 11 residues pruned to eliminate duplicates Z: 14 11.519 1.886 0.792 0.679 0.692 0.077 N 1.158 14 residues pruned to eliminate duplicates Z: 13 7.984 1.977 0.485 0.291 0.667 0.333 CB 1.488 13 residues pruned to eliminate duplicates Z: 13 8.872 2.002 0.263 0.387 0.667 0.333 CB 1.712 13 residues pruned to eliminate duplicates Z: 11 6.519 1.909 0.099 0.333 0.800 0.200 N 1.474 Z: 8 11.658 2.222 0.252 0.522 0.857 0.571 CB 1.810 17 residues pruned to eliminate duplicates Z: 6 7.107 1.910 0.310 0.729 0.800 0.800 CB 1.292 6 residues pruned to eliminate duplicates Z: 15 10.466 1.945 0.610 0.407 0.714 0.286 CB 1.378 15 residues pruned to eliminate duplicates Z: 8 7.414 1.919 0.708 0.399 0.571 0.143 CA 1.665 8 residues pruned to eliminate duplicates Z: 14 9.702 1.979 0.753 0.362 0.615 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 10 15.224 2.251 0.694 0.587 0.778 0.667 N 1.574 10 residues pruned to eliminate duplicates Z: 16 19.022 1.966 0.725 0.835 1.000 0.600 CB 1.085 14 residues pruned to eliminate duplicates Z: 15 21.021 2.031 0.662 0.838 1.000 0.643 CB 1.245 15 residues pruned to eliminate duplicates Z: 12 25.307 2.206 0.797 0.744 1.000 0.545 CB 1.548 12 residues pruned to eliminate duplicates Z: 28 17.404 2.042 0.623 0.537 0.741 0.519 CB 1.316 28 residues pruned to eliminate duplicates Z: 14 25.916 2.253 0.780 0.771 0.923 0.615 CB 1.528 14 residues pruned to eliminate duplicates Z: 12 21.419 2.068 1.080 0.719 0.909 0.545 N 1.354 12 residues pruned to eliminate duplicates Z: 12 10.605 1.985 0.593 0.710 0.727 0.273 CB 1.149 12 residues pruned to eliminate duplicates Z: 26 18.471 2.138 0.688 0.534 0.880 0.440 CB 1.125 26 residues pruned to eliminate duplicates Z: 15 23.507 2.189 1.027 0.669 0.786 0.500 CB 1.541 16 residues pruned to eliminate duplicates Z: 13 28.784 2.209 1.085 0.863 0.917 0.833 CB 1.444 13 residues pruned to eliminate duplicates Z: 17 22.259 2.178 0.833 0.719 0.938 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 29 19.185 1.972 0.625 0.481 0.929 0.464 CB 1.241 29 residues pruned to eliminate duplicates Z: 12 7.235 2.081 0.791 0.385 0.818 0.545 CB 0.808 12 residues pruned to eliminate duplicates Z: 19 14.680 2.055 0.578 0.424 1.000 0.556 CB 1.155 19 residues pruned to eliminate duplicates Z: 13 7.797 2.113 0.811 0.343 0.917 0.583 CB 0.761 13 residues pruned to eliminate duplicates Z: 28 21.385 2.127 0.533 0.615 0.926 0.778 CB 1.223 28 residues pruned to eliminate duplicates Z: 21 9.778 2.078 0.372 0.373 0.850 0.650 CB 1.033 21 residues pruned to eliminate duplicates Z: 20 10.904 1.974 0.607 0.399 0.842 0.526 CB 1.042 20 residues pruned to eliminate duplicates Z: 14 8.767 2.066 0.182 0.425 1.000 0.538 CB 1.076 14 residues pruned to eliminate duplicates Z: 18 9.300 2.089 0.425 0.455 0.941 0.588 CB 0.842 18 residues pruned to eliminate duplicates Z: 12 7.619 1.927 0.283 0.403 0.909 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 9 6.993 2.106 0.131 0.448 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 13 9.335 2.010 0.487 0.378 0.750 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 14 10.785 2.012 0.545 0.347 0.769 0.462 CB 1.476 14 residues pruned to eliminate duplicates Z: 10 5.281 2.057 0.177 0.405 0.778 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 12 9.362 2.064 0.447 0.469 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 13 8.700 2.005 0.487 0.406 0.750 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 20 11.470 2.076 0.645 0.329 0.842 0.579 CB 1.104 20 residues pruned to eliminate duplicates Z: 19 8.362 2.125 0.411 0.283 0.722 0.444 CB 1.163 19 residues pruned to eliminate duplicates Z: 13 11.306 1.977 0.243 0.435 0.917 0.417 CB 1.550 13 residues pruned to eliminate duplicates Z: 8 4.522 1.812 0.173 0.460 0.714 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 4.144 2.049 0.386 0.339 0.667 0.333 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 11.459 2.108 0.560 0.594 0.750 0.375 CB 1.501 9 residues pruned to eliminate duplicates Z: 15 19.749 2.271 0.349 0.560 0.929 0.357 CB 1.751 15 residues pruned to eliminate duplicates Z: 15 12.090 1.973 0.692 0.391 0.786 0.357 CB 1.384 15 residues pruned to eliminate duplicates Z: 26 16.765 2.137 0.229 0.529 0.840 0.560 CB 1.477 26 residues pruned to eliminate duplicates Z: 20 16.611 2.198 0.358 0.505 0.789 0.316 CB 1.610 20 residues pruned to eliminate duplicates Z: 24 17.123 2.094 0.188 0.450 0.957 0.304 CB 1.580 24 residues pruned to eliminate duplicates Z: 25 21.101 2.180 0.326 0.502 0.917 0.500 CB 1.621 25 residues pruned to eliminate duplicates Z: 21 17.100 2.105 0.292 0.559 0.900 0.350 CB 1.476 21 residues pruned to eliminate duplicates Z: 7 7.586 1.907 0.298 0.744 0.833 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 25 21.011 2.205 0.523 0.511 0.792 0.583 CB 1.596 25 residues pruned to eliminate duplicates Z: 10 4.860 1.867 0.274 0.592 0.556 0.333 CB 1.123 10 residues pruned to eliminate duplicates Z: 21 16.248 2.198 0.312 0.545 0.800 0.450 CB 1.506 21 residues pruned to eliminate duplicates Z: 26 12.574 1.959 0.356 0.464 0.720 0.440 CB 1.364 26 residues pruned to eliminate duplicates Z: 23 15.165 2.173 0.323 0.444 0.909 0.500 CB 1.310 23 residues pruned to eliminate duplicates Z: 27 17.215 2.124 0.358 0.490 0.885 0.500 CB 1.336 27 residues pruned to eliminate duplicates Z: 26 17.698 2.128 0.319 0.523 0.840 0.520 CB 1.468 26 residues pruned to eliminate duplicates Z: 28 15.660 2.027 0.342 0.460 0.815 0.519 CB 1.417 28 residues pruned to eliminate duplicates Z: 27 19.281 2.082 0.446 0.515 0.846 0.538 CB 1.463 27 residues pruned to eliminate duplicates Z: 6 4.630 1.509 0.129 0.781 1.000 0.600 N 0.948 Z: 8 5.608 1.817 0.169 0.468 1.000 0.429 N 1.030 6 residues pruned to eliminate duplicates Z: 8 3.653 1.577 0.033 0.579 0.714 0.429 N 1.099 7 residues pruned to eliminate duplicates Z: 9 5.834 1.764 0.015 0.624 1.000 0.500 N 1.025 9 residues pruned to eliminate duplicates Z: 8 6.616 1.395 0.599 0.807 0.857 0.714 N 1.001 12 residues pruned to eliminate duplicates Z: 6 6.415 1.522 0.342 0.679 1.000 0.600 N 1.192 6 residues pruned to eliminate duplicates Z: 8 6.810 1.643 0.279 0.629 0.857 0.571 N 1.266 8 residues pruned to eliminate duplicates Z: 7 7.044 1.730 0.349 0.552 0.833 0.333 N 1.405 7 residues pruned to eliminate duplicates Z: 7 9.434 1.823 0.364 0.645 1.000 0.667 CB 1.352 6 residues pruned to eliminate duplicates Z: 8 9.746 1.842 0.544 0.557 1.000 0.429 CB 1.226 7 residues pruned to eliminate duplicates Z: 9 9.461 1.687 0.328 0.710 1.000 0.250 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 9.113 1.762 0.396 0.634 0.875 0.375 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 7.992 1.817 0.267 0.486 1.000 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 9.529 1.825 0.600 0.516 1.000 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 9 6.862 1.660 0.279 0.520 0.875 0.625 CB 1.281 8 residues pruned to eliminate duplicates Z: 12 12.389 1.814 0.604 0.777 0.909 0.727 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 13.885 1.794 0.767 0.881 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 11 12.874 1.901 0.341 0.859 1.000 0.800 CB 1.175 12 residues pruned to eliminate duplicates Z: 13 14.218 1.813 0.354 0.824 1.000 0.667 CB 1.263 11 residues pruned to eliminate duplicates Z: 8 6.279 1.893 0.405 0.661 0.714 0.429 CB 1.076 8 residues pruned to eliminate duplicates Z: 11 10.221 1.858 1.032 0.433 0.700 0.600 CB 1.310 17 residues pruned to eliminate duplicates Z: 12 14.958 1.826 0.656 0.783 1.000 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 11.159 1.811 0.698 0.519 0.818 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 6 2.675 1.887 0.830 0.100 0.600 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 4.673 1.922 0.436 0.202 0.714 0.143 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 6.804 1.907 0.785 0.335 0.625 0.125 CB 1.354 9 residues pruned to eliminate duplicates Z: 6 2.759 1.401 0.051 0.540 0.800 0.400 N 1.006 Z: 8 11.844 2.192 0.275 0.638 1.000 0.857 CB 1.407 8 residues pruned to eliminate duplicates Z: 11 10.867 2.106 0.593 0.398 0.800 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 10 8.664 2.024 0.514 0.272 0.889 0.444 CB 1.373 10 residues pruned to eliminate duplicates Z: 11 9.572 2.046 0.383 0.379 0.800 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 13 12.223 2.033 0.263 0.503 0.917 0.667 CB 1.494 13 residues pruned to eliminate duplicates Z: 14 16.902 2.113 0.374 0.626 0.923 0.538 CB 1.553 14 residues pruned to eliminate duplicates Z: 13 21.947 1.993 0.486 0.791 1.000 0.667 N 1.658 15 residues pruned to eliminate duplicates Z: 13 21.966 1.975 0.616 0.833 1.000 0.833 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 20.200 1.933 0.561 0.827 1.000 0.750 CB 1.456 13 residues pruned to eliminate duplicates Z: 9 7.071 1.761 0.488 0.416 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 17 14.514 1.925 0.493 0.610 0.938 0.750 CB 1.214 17 residues pruned to eliminate duplicates 409 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 9 E: 7 F: 6 G: 10 H: 8 I: 7 J: 12 K: 11 L: 14 M: 22 N: 11 O: 33 P: 23 Q: 19 R: 31 S: 22 T: 14 U: 28 V: 26 W: 11 X: 9 Y: 15 Z: 13 Z: 9 Z: 19 CC for partial structure against native data = 21.37 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.547, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.694, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3336 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.860 2.094 0.851 0.883 0.917 0.667 CB 1.167 B: 6 10.653 1.996 0.514 0.692 0.800 0.800 N 1.652 C: 10 9.532 1.998 0.192 0.492 0.778 0.667 CB 1.729 6 residues pruned to eliminate duplicates D: 8 18.009 1.925 0.747 0.857 1.000 0.857 CB 1.491 E: 7 12.049 1.844 0.356 0.864 1.000 0.667 CB 1.443 7 residues pruned to eliminate duplicates F: 23 28.264 1.975 0.594 0.845 0.955 0.682 CB 1.492 G: 7 3.909 1.635 0.400 0.277 0.667 0.500 O 1.346 H: 24 13.773 2.212 0.239 0.509 0.739 0.435 CB 1.405 I: 22 28.704 1.968 0.494 0.888 0.952 0.857 N 1.611 22 residues pruned to eliminate duplicates J: 9 7.449 1.736 0.216 0.607 0.875 0.875 O 1.289 K: 9 11.302 2.111 0.168 0.738 0.875 0.500 CB 1.496 8 residues pruned to eliminate duplicates L: 6 7.802 1.918 -0.100 0.878 1.000 1.000 O 1.467 M: 17 23.147 2.020 0.479 0.797 1.000 0.812 CB 1.494 17 residues pruned to eliminate duplicates N: 6 3.117 1.643 -0.185 0.447 0.800 0.400 CB 1.374 O: 8 6.031 1.407 0.424 0.825 1.000 0.714 CB 0.859 P: 7 6.072 1.776 0.557 0.592 0.667 0.667 CB 1.231 Q: 9 11.044 2.134 0.245 0.698 0.750 0.500 N 1.635 9 residues pruned to eliminate duplicates R: 13 20.289 1.927 0.495 0.866 1.000 0.833 CB 1.488 S: 15 15.897 2.025 0.627 0.815 1.000 0.571 CB 0.980 14 residues pruned to eliminate duplicates T: 8 7.883 1.904 0.511 0.443 0.857 0.429 N 1.282 7 residues pruned to eliminate duplicates U: 6 7.750 1.963 0.312 0.884 1.000 1.000 CB 0.972 6 residues pruned to eliminate duplicates V: 9 10.344 2.089 0.198 0.529 0.875 0.625 CA 1.623 9 residues pruned to eliminate duplicates W: 8 11.083 1.769 0.374 0.826 1.000 0.571 O 1.300 8 residues pruned to eliminate duplicates X: 20 11.623 1.952 0.216 0.440 0.842 0.474 CB 1.419 Y: 9 8.721 2.258 0.090 0.395 0.875 0.500 N 1.600 8 residues pruned to eliminate duplicates Z: 17 12.298 1.720 0.427 0.817 0.938 0.562 CB 1.014 Z: 7 9.578 2.103 0.314 0.648 0.833 0.500 CB 1.479 7 residues pruned to eliminate duplicates Z: 10 8.939 1.911 0.768 0.750 0.778 0.556 CB 0.907 10 residues pruned to eliminate duplicates Z: 9 8.718 1.898 0.292 0.779 1.000 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 11 13.013 1.963 0.282 0.665 1.000 0.700 CB 1.404 10 residues pruned to eliminate duplicates Z: 7 2.447 1.579 0.113 0.417 1.000 0.333 CB 0.620 Z: 9 7.113 2.114 0.252 0.458 0.625 0.500 CB 1.586 9 residues pruned to eliminate duplicates Z: 25 13.956 2.162 0.201 0.513 0.833 0.500 CB 1.300 25 residues pruned to eliminate duplicates Z: 10 6.806 1.818 0.122 0.792 0.778 0.556 CB 1.106 Z: 24 22.054 1.803 0.781 0.900 0.957 0.739 CB 1.069 8 residues pruned to eliminate duplicates Z: 14 6.976 1.485 0.447 0.660 0.692 0.385 CB 1.121 Z: 18 29.102 2.034 0.825 0.914 0.941 0.588 CB 1.428 20 residues pruned to eliminate duplicates Z: 24 23.332 1.928 0.512 0.870 0.957 0.783 CB 1.273 24 residues pruned to eliminate duplicates Z: 21 32.461 2.000 0.673 0.859 0.950 0.700 CB 1.680 21 residues pruned to eliminate duplicates Z: 6 3.917 2.105 1.002 0.840 1.000 0.800 CB 0.310 6 residues pruned to eliminate duplicates Z: 6 3.314 1.466 0.127 0.438 0.800 0.400 N 1.196 Z: 7 6.838 1.859 0.128 0.830 1.000 0.833 CB 1.001 7 residues pruned to eliminate duplicates Z: 23 15.925 2.198 0.258 0.522 0.818 0.409 CB 1.468 25 residues pruned to eliminate duplicates Z: 6 7.217 1.875 0.259 0.813 0.800 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 7 8.627 1.650 0.704 0.685 0.833 0.500 CA 1.269 7 residues pruned to eliminate duplicates Z: 7 7.153 1.817 0.318 0.657 0.833 0.667 CB 1.265 Z: 18 14.625 2.022 0.213 0.584 0.941 0.765 CB 1.417 19 residues pruned to eliminate duplicates Z: 14 5.559 1.684 0.039 0.637 0.846 0.462 CB 0.916 Z: 10 7.130 2.110 0.173 0.821 1.000 0.778 CB 0.726 Z: 7 5.676 1.718 0.657 0.551 0.833 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 5.688 1.740 0.561 0.583 0.800 0.600 CB 1.081 Z: 6 5.211 1.841 0.629 0.409 0.800 0.400 N 1.068 5 residues pruned to eliminate duplicates Z: 8 8.421 1.729 0.486 0.752 1.000 0.714 N 0.989 Z: 18 17.698 1.822 0.367 0.875 1.000 0.824 CB 1.253 17 residues pruned to eliminate duplicates Z: 20 18.335 1.872 0.407 0.889 1.000 0.737 CB 1.149 20 residues pruned to eliminate duplicates Z: 6 11.774 1.967 0.269 0.779 1.000 0.600 CA 1.650 6 residues pruned to eliminate duplicates Z: 23 31.644 1.934 0.642 0.902 1.000 0.955 CB 1.516 23 residues pruned to eliminate duplicates Z: 10 3.001 1.497 0.375 0.311 0.889 0.444 CB 0.674 Z: 7 4.915 1.945 0.061 0.533 0.833 0.500 CB 1.129 Z: 10 6.010 1.642 0.766 0.579 0.667 0.556 CB 0.961 9 residues pruned to eliminate duplicates Z: 7 4.951 1.662 0.789 0.833 0.833 0.667 N 0.612 Z: 8 4.988 1.686 0.779 0.276 0.857 0.571 CB 0.946 Z: 7 3.355 1.733 0.272 0.818 0.833 0.833 CB 0.566 7 residues pruned to eliminate duplicates Z: 11 5.242 1.788 0.296 0.316 0.800 0.400 CB 1.095 Z: 24 21.678 1.825 0.728 0.896 1.000 0.696 CB 1.027 24 residues pruned to eliminate duplicates Z: 6 4.323 1.553 0.261 0.392 0.800 0.400 CB 1.383 Z: 12 8.564 2.037 0.379 0.404 0.818 0.455 CB 1.242 Z: 7 2.730 1.295 0.356 0.601 1.000 0.333 CB 0.577 7 residues pruned to eliminate duplicates Z: 7 5.733 1.920 0.323 0.607 0.667 0.333 CA 1.249 7 residues pruned to eliminate duplicates Z: 11 24.272 2.275 0.869 0.785 0.900 0.700 CB 1.561 11 residues pruned to eliminate duplicates Z: 19 16.990 1.785 0.513 0.787 0.944 0.611 CB 1.220 19 residues pruned to eliminate duplicates Z: 7 7.366 1.870 0.344 0.657 0.667 0.333 N 1.551 Z: 9 5.469 1.908 0.562 0.871 0.875 0.875 CB 0.541 9 residues pruned to eliminate duplicates Z: 7 6.354 1.642 0.410 0.764 1.000 0.500 CB 0.887 Z: 8 4.781 1.794 0.149 0.407 0.857 0.571 O 1.128 8 residues pruned to eliminate duplicates Z: 11 2.701 1.984 0.965 0.291 0.600 0.500 CB 0.461 5 residues pruned to eliminate duplicates Z: 17 11.980 1.965 0.269 0.530 0.812 0.625 CB 1.435 17 residues pruned to eliminate duplicates Z: 8 5.939 1.872 0.423 0.554 0.857 0.429 CB 0.933 7 residues pruned to eliminate duplicates Z: 19 22.012 1.918 0.250 0.893 1.000 1.000 O 1.554 19 residues pruned to eliminate duplicates Z: 6 6.477 1.699 0.894 0.748 0.800 0.600 CB 0.901 Z: 19 10.498 1.991 0.085 0.494 0.833 0.611 CB 1.382 19 residues pruned to eliminate duplicates Z: 22 18.997 1.759 0.570 0.830 0.952 0.667 CB 1.185 18 residues pruned to eliminate duplicates Z: 6 5.774 1.489 0.536 0.511 1.000 0.600 N 1.117 Z: 22 16.437 1.932 0.336 0.609 0.905 0.714 CB 1.385 19 residues pruned to eliminate duplicates Z: 18 15.690 2.064 0.269 0.584 0.882 0.647 CB 1.519 19 residues pruned to eliminate duplicates Z: 10 7.483 1.819 0.293 0.774 0.889 0.556 CB 0.936 6 residues pruned to eliminate duplicates Z: 9 8.964 1.577 0.422 0.767 0.875 0.750 CB 1.275 Z: 22 19.911 1.700 0.650 0.833 0.857 0.667 N 1.356 21 residues pruned to eliminate duplicates Z: 6 3.381 1.162 0.323 0.811 1.000 0.400 N 0.750 Z: 13 16.474 2.151 0.653 0.751 0.833 0.667 CB 1.283 18 residues pruned to eliminate duplicates Z: 18 18.837 1.866 0.679 0.881 1.000 0.706 CB 1.056 18 residues pruned to eliminate duplicates Z: 10 9.165 1.771 0.656 0.815 0.889 0.556 CB 0.891 10 residues pruned to eliminate duplicates Z: 20 14.872 1.698 0.647 0.858 0.947 0.579 CB 0.948 20 residues pruned to eliminate duplicates Z: 6 5.362 1.888 -0.049 0.507 1.000 0.600 CB 1.326 5 residues pruned to eliminate duplicates Z: 6 3.277 1.254 0.148 0.760 1.000 1.000 N 0.808 Z: 6 11.346 1.845 0.641 0.818 1.000 1.000 CB 1.272 Z: 7 10.480 1.574 1.001 0.735 1.000 0.667 CA 1.100 7 residues pruned to eliminate duplicates Z: 14 9.779 1.708 0.368 0.789 0.923 0.538 CB 0.975 12 residues pruned to eliminate duplicates Z: 6 2.142 1.520 0.205 0.267 0.800 0.400 N 0.852 Z: 8 6.159 1.775 0.229 0.624 0.857 0.571 CB 1.108 Z: 6 6.636 1.779 0.082 0.773 1.000 0.600 CB 1.210 5 residues pruned to eliminate duplicates Z: 17 13.826 1.800 0.720 0.770 0.875 0.625 CB 1.005 17 residues pruned to eliminate duplicates Z: 6 7.167 1.904 0.572 0.870 0.800 0.600 CB 0.977 Z: 11 7.518 1.610 0.460 0.578 0.900 0.500 N 1.043 Z: 28 10.009 1.974 0.583 0.404 0.778 0.407 CB 0.877 27 residues pruned to eliminate duplicates Z: 7 6.033 1.756 0.788 0.208 0.833 0.500 N 1.330 Z: 16 10.666 1.715 0.621 0.812 0.800 0.600 CB 0.944 16 residues pruned to eliminate duplicates Z: 17 13.847 2.011 0.248 0.508 0.938 0.625 CB 1.461 17 residues pruned to eliminate duplicates Z: 10 6.897 1.678 0.099 0.596 0.889 0.444 CB 1.280 Z: 10 7.422 1.630 0.679 0.611 0.778 0.444 CB 1.046 9 residues pruned to eliminate duplicates Z: 10 7.114 1.652 0.224 0.777 0.889 0.667 CB 1.034 Z: 20 16.571 1.789 0.445 0.878 1.000 0.737 CB 1.067 20 residues pruned to eliminate duplicates Z: 13 6.804 1.767 0.502 0.479 0.750 0.500 CB 1.008 13 residues pruned to eliminate duplicates Z: 9 5.628 1.636 0.337 0.674 0.750 0.625 CB 1.033 Z: 9 2.653 1.521 0.454 0.198 0.625 0.500 N 0.973 9 residues pruned to eliminate duplicates Z: 7 5.303 1.589 0.375 0.435 0.833 0.667 CB 1.271 Z: 15 24.493 2.105 0.459 0.852 0.929 0.857 CB 1.697 16 residues pruned to eliminate duplicates Z: 10 7.181 1.661 0.237 0.576 0.778 0.667 N 1.392 Z: 6 3.905 1.420 0.343 0.423 1.000 0.600 N 0.993 Z: 18 17.575 1.802 0.582 0.851 1.000 0.706 CB 1.107 18 residues pruned to eliminate duplicates Z: 15 17.862 1.943 0.538 0.686 0.929 0.643 CB 1.451 15 residues pruned to eliminate duplicates Z: 12 4.620 1.696 0.318 0.326 0.636 0.364 CB 1.186 Z: 8 5.061 1.743 0.816 0.836 0.857 0.429 CB 0.528 8 residues pruned to eliminate duplicates Z: 7 2.673 1.204 0.161 0.483 0.833 0.333 C 0.952 6 1.742 1.106 1.032 0.554 0.800 0.400 N 0.411 ? Z: 8 3.815 1.348 -0.094 0.748 1.000 0.571 N 0.946 Z: 7 5.605 1.679 0.345 0.544 0.833 0.500 N 1.165 Z: 8 2.512 1.385 0.293 0.345 0.714 0.429 CB 0.879 8 residues pruned to eliminate duplicates 6 1.608 0.939 0.144 0.832 1.000 0.400 CB 0.502 ? Z: 10 7.478 1.818 0.654 0.477 0.667 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 6 3.094 1.473 0.164 0.566 0.800 0.600 CB 0.946 6 1.611 1.190 0.335 0.316 0.600 0.400 CA 0.926 ? Z: 25 20.084 2.158 0.342 0.523 0.917 0.417 CB 1.510 24 residues pruned to eliminate duplicates Z: 12 4.013 1.536 0.137 0.453 0.727 0.364 CB 1.000 Z: 7 2.861 1.743 0.444 0.243 0.500 0.500 CB 1.249 Z: 11 11.257 1.974 0.872 0.607 0.800 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 10 2.055 1.786 -0.039 0.370 0.556 0.444 CB 0.826 Z: 16 21.451 2.008 0.733 0.867 0.933 0.667 CB 1.248 17 residues pruned to eliminate duplicates Z: 6 3.072 1.614 0.059 0.368 0.800 0.600 CB 1.157 Z: 9 8.754 1.851 0.106 0.598 0.875 0.625 O 1.574 20 residues pruned to eliminate duplicates 6 1.626 1.463 0.556 0.294 0.800 0.400 N 0.503 ? Z: 12 7.629 1.590 0.271 0.719 1.000 0.545 CB 0.933 11 residues pruned to eliminate duplicates Z: 8 16.599 1.948 0.965 0.793 1.000 0.571 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 3.881 1.571 0.178 0.496 1.000 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 18 9.361 1.838 0.246 0.365 0.824 0.529 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 9.972 1.709 0.552 0.636 0.875 0.750 CB 1.337 6 residues pruned to eliminate duplicates Z: 7 3.968 1.630 0.123 0.624 0.833 0.667 O 0.945 Z: 15 7.526 1.552 0.607 0.614 0.786 0.429 CB 0.921 15 residues pruned to eliminate duplicates Z: 15 6.792 1.786 0.276 0.332 0.857 0.429 CB 1.117 15 residues pruned to eliminate duplicates Z: 16 15.879 2.019 0.320 0.581 1.000 0.800 CB 1.423 16 residues pruned to eliminate duplicates 7 1.528 1.711 0.184 0.245 0.667 0.333 CB 0.621 ? Z: 18 5.149 1.597 0.301 0.264 0.706 0.118 CB 1.115 16 residues pruned to eliminate duplicates Z: 7 4.764 1.518 0.408 0.732 0.833 0.833 CB 0.886 6 1.175 1.232 0.218 0.100 0.600 0.400 CB 0.973 ? Z: 7 4.121 1.512 0.368 0.497 0.833 0.667 N 0.980 Z: 12 3.740 1.676 -0.041 0.365 0.727 0.273 CB 1.115 Z: 7 3.814 1.522 0.268 0.411 0.833 0.500 CB 1.062 Z: 12 4.887 1.650 0.600 0.256 0.636 0.273 CB 1.160 Z: 7 4.830 1.713 0.760 0.412 0.667 0.333 N 1.076 Z: 7 2.448 1.321 0.554 0.398 0.667 0.333 CB 0.813 Z: 10 4.962 1.653 0.283 0.712 0.889 0.556 N 0.724 12 residues pruned to eliminate duplicates Z: 18 4.598 1.583 0.604 0.235 0.765 0.471 CB 0.782 Z: 7 6.869 1.790 0.356 0.558 1.000 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 6 3.009 1.538 0.239 0.371 0.800 0.600 O 1.014 6 residues pruned to eliminate duplicates Z: 9 8.454 1.863 0.607 0.367 0.750 0.250 CB 1.536 9 residues pruned to eliminate duplicates Z: 17 13.474 1.921 0.506 0.480 0.938 0.688 CB 1.267 17 residues pruned to eliminate duplicates Z: 11 8.555 1.953 0.698 0.521 0.900 0.600 CB 0.889 11 residues pruned to eliminate duplicates Z: 17 13.901 1.910 0.384 0.910 1.000 0.875 CB 0.932 17 residues pruned to eliminate duplicates Z: 8 3.107 1.519 0.387 0.214 0.714 0.286 CB 1.093 Z: 12 3.190 1.748 0.579 0.204 0.545 0.273 CB 0.908 Z: 7 7.587 1.677 0.031 0.774 1.000 0.833 CB 1.407 Z: 16 6.959 1.513 0.508 0.258 0.800 0.400 CB 1.298 17 residues pruned to eliminate duplicates Z: 6 6.323 1.839 0.489 0.809 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 15 7.537 1.649 0.281 0.380 0.786 0.429 CB 1.379 28 residues pruned to eliminate duplicates Z: 12 4.143 1.444 0.403 0.348 0.818 0.364 CB 0.889 12 residues pruned to eliminate duplicates Z: 6 2.692 1.389 0.517 0.521 0.800 0.400 N 0.699 Z: 9 2.714 1.377 0.636 0.256 0.625 0.250 CB 0.902 Z: 6 4.659 1.382 0.580 0.400 1.000 0.600 N 1.060 Z: 25 15.993 2.077 0.396 0.485 0.792 0.375 CB 1.443 25 residues pruned to eliminate duplicates Z: 9 3.809 1.284 0.706 0.185 0.875 0.375 CA 1.025 Z: 6 2.845 1.510 0.427 0.298 0.600 0.600 CB 1.233 6 0.967 2.115 0.693 0.862 1.000 1.000 CB 0.089 ? Z: 8 4.473 1.813 0.282 0.341 0.857 0.429 CB 1.009 Z: 6 3.773 1.506 0.445 0.502 0.800 0.600 N 0.968 Z: 10 6.851 1.639 0.148 0.791 0.778 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 7 6.119 1.449 0.499 0.665 0.833 0.333 CB 1.185 Z: 7 3.304 1.205 0.285 0.485 1.000 0.667 O 0.884 Z: 6 9.314 1.523 0.694 0.824 1.000 0.600 O 1.219 Z: 8 3.347 1.783 0.640 0.199 0.571 0.286 CB 1.083 Z: 6 2.385 1.869 0.220 0.410 0.400 0.200 CB 1.286 Z: 12 8.258 1.989 0.632 0.211 0.818 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 2.965 1.441 0.243 0.587 0.833 0.333 N 0.746 Z: 26 13.954 2.050 0.295 0.505 0.760 0.440 CB 1.377 26 residues pruned to eliminate duplicates Z: 6 2.564 1.700 0.143 0.758 0.800 0.600 CB 0.586 6 residues pruned to eliminate duplicates Z: 7 6.300 1.583 1.408 0.560 0.667 0.167 CB 0.955 7 residues pruned to eliminate duplicates Z: 6 3.558 1.495 0.523 0.378 0.800 0.400 CB 0.995 Using tripeptides from previous cycle as seeds Z: 6 2.566 1.280 0.815 0.442 1.000 0.800 CA 0.524 Z: 8 6.165 1.750 0.005 0.703 1.000 0.857 CB 1.101 6 residues pruned to eliminate duplicates Z: 8 3.818 1.447 0.227 0.517 0.714 0.571 N 1.118 6 residues pruned to eliminate duplicates Z: 6 3.968 1.545 0.338 0.391 1.000 0.800 CA 0.963 5 residues pruned to eliminate duplicates Z: 7 4.534 1.448 0.140 0.652 0.833 0.500 CB 1.168 6 residues pruned to eliminate duplicates Z: 6 4.075 1.673 0.202 0.476 0.800 0.200 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 6.667 1.663 0.427 0.637 0.750 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 12 8.315 1.619 0.305 0.658 0.909 0.455 CB 1.128 12 residues pruned to eliminate duplicates Z: 10 7.281 1.741 0.253 0.613 0.889 0.333 CB 1.125 10 residues pruned to eliminate duplicates Z: 12 8.384 1.626 0.299 0.698 0.909 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 11 8.837 1.746 0.202 0.759 0.900 0.700 CB 1.176 11 residues pruned to eliminate duplicates Z: 9 8.285 1.799 0.365 0.690 0.875 0.375 CB 1.145 9 residues pruned to eliminate duplicates Z: 12 12.084 1.727 0.429 0.701 1.000 0.455 CB 1.230 12 residues pruned to eliminate duplicates Z: 11 7.359 1.691 0.094 0.710 0.900 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 7 5.567 1.968 0.893 0.215 0.667 0.333 CB 1.281 8 residues pruned to eliminate duplicates Z: 6 5.267 1.530 1.138 0.338 0.800 0.400 CA 1.073 11 residues pruned to eliminate duplicates Z: 7 5.991 1.610 0.358 0.534 1.000 0.333 CB 1.082 Z: 6 6.085 1.835 0.166 0.542 0.800 0.200 CB 1.526 6 residues pruned to eliminate duplicates Z: 7 5.402 1.645 0.187 0.532 1.000 0.500 CB 1.094 5 residues pruned to eliminate duplicates Z: 7 2.840 1.531 0.250 0.176 0.833 0.167 CB 1.076 Z: 10 4.478 1.872 0.157 0.195 0.889 0.222 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 7.586 1.935 0.630 0.645 0.800 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 12 6.101 1.846 0.664 0.404 0.909 0.545 CB 0.728 12 residues pruned to eliminate duplicates Z: 8 11.926 1.907 0.429 0.813 1.000 0.571 CA 1.260 8 residues pruned to eliminate duplicates Z: 10 7.303 1.852 0.228 0.494 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 12 8.542 1.809 0.343 0.485 1.000 0.545 CB 1.075 12 residues pruned to eliminate duplicates Z: 12 10.032 1.924 0.389 0.420 1.000 0.545 CB 1.230 13 residues pruned to eliminate duplicates Z: 8 18.826 1.954 0.847 0.858 1.000 0.714 CB 1.452 8 residues pruned to eliminate duplicates Z: 9 3.690 1.552 0.215 0.733 0.750 0.375 CB 0.748 8 residues pruned to eliminate duplicates Z: 10 7.416 1.570 0.719 0.794 0.778 0.667 CB 0.910 10 residues pruned to eliminate duplicates Z: 11 6.071 1.709 0.314 0.655 0.700 0.500 N 1.058 11 residues pruned to eliminate duplicates Z: 9 4.843 1.699 0.024 0.645 0.750 0.625 N 1.147 9 residues pruned to eliminate duplicates Z: 6 3.297 1.718 0.298 0.277 0.800 0.400 CB 1.064 6 residues pruned to eliminate duplicates Z: 6 6.142 1.635 0.184 0.519 1.000 0.400 CB 1.393 6 residues pruned to eliminate duplicates Z: 9 7.051 1.506 0.112 0.814 0.875 0.625 N 1.295 9 residues pruned to eliminate duplicates Z: 10 7.026 1.545 0.199 0.624 0.889 0.222 CB 1.266 10 residues pruned to eliminate duplicates Z: 14 6.360 1.643 0.456 0.359 0.692 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 16 8.640 1.761 0.191 0.604 0.800 0.600 CB 1.204 16 residues pruned to eliminate duplicates Z: 18 13.199 1.768 0.882 0.662 0.882 0.529 CB 0.938 18 residues pruned to eliminate duplicates Z: 15 17.854 1.883 0.750 0.757 1.000 0.500 CB 1.152 15 residues pruned to eliminate duplicates Z: 17 17.158 1.815 0.613 0.666 0.938 0.625 CB 1.340 17 residues pruned to eliminate duplicates Z: 16 18.059 1.857 0.723 0.789 1.000 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 10 17.774 1.974 0.614 0.743 1.000 0.889 CB 1.496 10 residues pruned to eliminate duplicates Z: 12 11.975 1.884 0.658 0.553 0.909 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 13.045 1.882 0.568 0.542 0.917 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 15.693 2.006 0.642 0.772 0.889 0.444 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 15.371 1.945 0.573 0.662 0.900 0.600 N 1.519 11 residues pruned to eliminate duplicates Z: 15 12.643 1.851 0.566 0.464 0.857 0.571 CB 1.411 15 residues pruned to eliminate duplicates Z: 20 15.856 1.757 0.551 0.665 0.895 0.579 CB 1.281 20 residues pruned to eliminate duplicates Z: 16 14.653 1.789 0.474 0.673 0.933 0.600 CB 1.311 16 residues pruned to eliminate duplicates Z: 20 18.370 1.776 0.566 0.776 0.947 0.737 CB 1.254 21 residues pruned to eliminate duplicates Z: 19 17.802 1.836 0.422 0.828 1.000 0.833 CB 1.210 19 residues pruned to eliminate duplicates Z: 15 14.832 1.832 0.447 0.678 0.929 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 20 19.613 1.823 0.617 0.823 1.000 0.684 CB 1.154 20 residues pruned to eliminate duplicates Z: 9 5.274 1.631 0.310 0.490 0.750 0.375 CB 1.176 7 residues pruned to eliminate duplicates Z: 10 10.691 1.486 0.636 0.810 1.000 0.444 O 1.119 10 residues pruned to eliminate duplicates Z: 8 7.979 1.571 0.704 0.822 0.857 0.429 O 0.994 8 residues pruned to eliminate duplicates Z: 10 11.235 1.633 0.304 0.840 1.000 0.667 O 1.312 17 residues pruned to eliminate duplicates Z: 7 5.456 1.577 0.212 0.757 0.833 0.500 O 1.112 7 residues pruned to eliminate duplicates Z: 9 9.530 1.683 0.399 0.826 0.875 0.500 O 1.234 9 residues pruned to eliminate duplicates Z: 9 7.232 1.581 0.141 0.790 0.875 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 9 13.207 1.633 0.694 0.819 1.000 0.500 O 1.280 9 residues pruned to eliminate duplicates Z: 9 11.054 1.625 0.625 0.814 0.875 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 19 7.205 1.838 0.106 0.370 0.722 0.500 CB 1.330 18 residues pruned to eliminate duplicates Z: 11 5.390 1.508 0.341 0.617 0.700 0.500 CB 1.078 11 residues pruned to eliminate duplicates Z: 17 7.722 1.886 0.302 0.412 0.688 0.375 CB 1.254 23 residues pruned to eliminate duplicates Z: 19 11.483 1.872 0.433 0.436 0.833 0.333 CB 1.294 18 residues pruned to eliminate duplicates Z: 10 8.483 1.926 0.217 0.477 0.778 0.556 N 1.588 10 residues pruned to eliminate duplicates Z: 13 10.120 1.867 0.376 0.485 0.833 0.417 CB 1.385 13 residues pruned to eliminate duplicates Z: 19 6.950 1.849 0.284 0.303 0.722 0.333 CB 1.189 19 residues pruned to eliminate duplicates Z: 22 9.086 1.812 0.334 0.238 0.857 0.381 CB 1.296 22 residues pruned to eliminate duplicates Z: 17 8.368 1.902 0.194 0.439 0.812 0.188 CB 1.207 17 residues pruned to eliminate duplicates Z: 16 5.883 1.927 0.041 0.282 0.733 0.400 CB 1.321 16 residues pruned to eliminate duplicates Z: 19 7.782 1.840 0.297 0.246 0.833 0.333 CB 1.235 19 residues pruned to eliminate duplicates Z: 16 6.715 1.926 0.146 0.368 0.733 0.533 N 1.235 16 residues pruned to eliminate duplicates Z: 8 4.009 1.880 0.168 0.254 0.714 0.286 N 1.281 8 residues pruned to eliminate duplicates Z: 26 17.214 1.948 0.333 0.438 0.920 0.560 CB 1.537 29 residues pruned to eliminate duplicates Z: 10 9.309 1.767 0.494 0.561 0.778 0.667 O 1.424 10 residues pruned to eliminate duplicates Z: 14 7.088 1.975 0.171 0.267 0.692 0.462 CB 1.599 14 residues pruned to eliminate duplicates Z: 23 14.598 1.988 0.339 0.493 0.909 0.591 CB 1.295 23 residues pruned to eliminate duplicates Z: 20 14.919 2.004 0.247 0.570 0.895 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 20 14.178 2.019 0.140 0.586 0.947 0.632 CB 1.374 20 residues pruned to eliminate duplicates Z: 23 15.784 1.986 0.339 0.526 0.864 0.545 CB 1.428 23 residues pruned to eliminate duplicates Z: 21 15.650 2.000 0.320 0.514 0.900 0.550 CB 1.452 22 residues pruned to eliminate duplicates Z: 14 9.779 1.739 0.375 0.822 0.846 0.769 CB 1.014 13 residues pruned to eliminate duplicates 6 1.278 1.450 0.173 0.662 1.000 0.400 N 0.289 ? Z: 10 11.680 1.667 0.621 0.811 1.000 0.778 N 1.099 10 residues pruned to eliminate duplicates Z: 12 7.742 1.726 0.317 0.561 0.818 0.364 N 1.182 12 residues pruned to eliminate duplicates Z: 11 4.631 1.767 0.336 0.515 0.600 0.500 CB 1.018 11 residues pruned to eliminate duplicates Z: 13 5.473 1.607 0.479 0.448 0.833 0.417 CB 0.841 11 residues pruned to eliminate duplicates Z: 10 6.807 1.826 0.547 0.553 0.778 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 4.947 1.795 0.367 0.803 0.875 0.500 N 0.625 9 residues pruned to eliminate duplicates Z: 14 8.282 1.604 0.493 0.611 0.846 0.385 CB 1.020 14 residues pruned to eliminate duplicates Z: 13 10.395 1.689 0.403 0.854 1.000 0.667 CB 0.936 13 residues pruned to eliminate duplicates Z: 13 6.936 1.833 0.472 0.770 0.750 0.500 CB 0.779 13 residues pruned to eliminate duplicates Z: 12 8.670 1.818 0.438 0.755 0.909 0.545 CB 0.876 10 residues pruned to eliminate duplicates Z: 16 8.280 1.768 0.358 0.733 0.867 0.467 CB 0.833 16 residues pruned to eliminate duplicates Z: 15 8.369 1.801 0.720 0.782 0.857 0.429 CB 0.657 15 residues pruned to eliminate duplicates Z: 9 6.612 1.761 0.583 0.633 0.750 0.250 CB 0.986 11 residues pruned to eliminate duplicates Z: 6 7.604 1.607 0.641 0.862 1.000 0.400 N 0.946 7 residues pruned to eliminate duplicates Z: 9 5.909 1.672 0.579 0.661 0.750 0.375 N 0.909 8 residues pruned to eliminate duplicates Z: 9 6.751 1.678 0.401 0.641 1.000 0.375 CB 0.890 9 residues pruned to eliminate duplicates Z: 9 5.958 1.699 0.465 0.473 0.875 0.375 N 0.994 9 residues pruned to eliminate duplicates Z: 7 10.452 1.977 0.580 0.785 1.000 0.500 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 10.575 2.010 0.550 0.861 1.000 1.000 CB 1.018 7 residues pruned to eliminate duplicates Z: 8 10.392 1.820 0.887 0.774 0.857 0.571 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 10.463 2.111 0.410 0.839 1.000 0.800 CB 1.174 6 residues pruned to eliminate duplicates Z: 6 9.984 2.077 0.304 0.818 1.000 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 15 10.040 1.911 0.280 0.529 0.857 0.429 CB 1.244 18 residues pruned to eliminate duplicates Z: 15 13.032 1.914 0.366 0.612 0.929 0.643 CB 1.289 15 residues pruned to eliminate duplicates Z: 15 11.738 1.989 0.237 0.574 0.929 0.500 CB 1.279 16 residues pruned to eliminate duplicates Z: 7 3.993 1.735 -0.252 0.643 0.833 0.333 O 1.318 7 residues pruned to eliminate duplicates Z: 9 7.930 1.870 0.140 0.557 0.875 0.250 O 1.422 10 residues pruned to eliminate duplicates Z: 8 6.847 1.648 0.224 0.794 1.000 0.857 CB 0.992 8 residues pruned to eliminate duplicates Z: 11 6.463 1.811 0.322 0.430 0.900 0.200 CB 1.019 11 residues pruned to eliminate duplicates Z: 10 6.153 1.854 0.226 0.496 0.778 0.333 CB 1.166 10 residues pruned to eliminate duplicates Z: 9 7.441 1.771 0.361 0.510 0.875 0.250 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 8.948 1.868 0.354 0.457 0.889 0.222 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 6.361 1.770 0.375 0.460 0.667 0.222 N 1.361 10 residues pruned to eliminate duplicates Z: 11 12.618 1.835 0.614 0.714 0.800 0.500 N 1.387 11 residues pruned to eliminate duplicates Z: 22 18.113 1.856 0.407 0.738 0.952 0.762 CB 1.285 22 residues pruned to eliminate duplicates Z: 12 11.606 1.902 0.413 0.487 0.909 0.364 CB 1.450 12 residues pruned to eliminate duplicates Z: 16 20.249 1.950 0.625 0.669 0.933 0.733 CB 1.511 16 residues pruned to eliminate duplicates Z: 19 14.085 1.810 0.550 0.503 0.833 0.389 CB 1.415 19 residues pruned to eliminate duplicates Z: 16 16.840 1.858 0.461 0.708 1.000 0.733 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 18.853 1.915 0.462 0.709 0.867 0.667 CB 1.659 16 residues pruned to eliminate duplicates Z: 14 14.238 2.004 0.371 0.627 0.923 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 11 7.530 2.053 0.437 0.401 0.700 0.400 CB 1.279 11 residues pruned to eliminate duplicates Z: 17 19.108 1.922 0.645 0.659 0.938 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 25 22.366 1.780 0.697 0.829 1.000 0.542 CB 1.137 24 residues pruned to eliminate duplicates Z: 17 16.353 1.839 0.772 0.872 0.875 0.500 CB 1.045 17 residues pruned to eliminate duplicates Z: 8 11.925 1.943 0.855 0.821 1.000 0.429 CB 0.947 8 residues pruned to eliminate duplicates Z: 13 14.377 1.853 0.870 0.885 1.000 0.417 CB 0.864 13 residues pruned to eliminate duplicates Z: 21 16.635 1.911 0.720 0.693 0.900 0.750 CB 1.055 15 residues pruned to eliminate duplicates Z: 13 14.766 1.846 0.676 0.864 1.000 0.583 CB 1.010 13 residues pruned to eliminate duplicates Z: 19 9.846 1.858 0.349 0.454 0.722 0.333 CB 1.344 27 residues pruned to eliminate duplicates Z: 18 12.435 1.768 0.712 0.511 0.824 0.529 CB 1.197 18 residues pruned to eliminate duplicates Z: 15 11.243 1.720 0.762 0.649 0.857 0.786 CB 1.006 17 residues pruned to eliminate duplicates Z: 19 16.473 1.781 0.923 0.884 0.944 0.556 CB 0.867 19 residues pruned to eliminate duplicates Z: 17 7.822 1.732 0.697 0.543 0.750 0.625 CB 0.850 17 residues pruned to eliminate duplicates Z: 22 15.521 1.844 0.727 0.779 0.952 0.667 CB 0.873 22 residues pruned to eliminate duplicates Z: 19 16.411 1.839 0.751 0.691 0.889 0.500 CB 1.134 19 residues pruned to eliminate duplicates Z: 7 2.812 1.545 0.718 0.229 0.833 0.333 CB 0.712 4 residues pruned to eliminate duplicates Z: 6 4.274 1.700 0.064 0.470 1.000 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 13 14.852 1.877 0.576 0.640 1.000 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 10 15.266 2.046 0.728 0.690 0.889 0.778 CB 1.360 10 residues pruned to eliminate duplicates Z: 14 20.549 2.192 0.443 0.762 0.846 0.615 CB 1.687 14 residues pruned to eliminate duplicates Z: 12 13.956 2.053 0.614 0.623 0.909 0.727 CB 1.243 12 residues pruned to eliminate duplicates Z: 20 22.257 2.042 0.578 0.739 0.895 0.684 CB 1.429 20 residues pruned to eliminate duplicates Z: 19 32.006 2.062 0.827 0.769 1.000 0.833 CB 1.579 18 residues pruned to eliminate duplicates Z: 20 26.084 1.995 0.431 0.870 1.000 0.842 CB 1.530 20 residues pruned to eliminate duplicates Z: 8 5.389 2.022 0.162 0.420 0.714 0.571 CB 1.319 8 residues pruned to eliminate duplicates Z: 14 29.956 2.190 0.708 0.706 0.923 0.692 O 1.994 14 residues pruned to eliminate duplicates Z: 19 30.355 2.093 0.545 0.798 1.000 0.722 CB 1.706 19 residues pruned to eliminate duplicates Z: 13 19.159 1.994 0.537 0.713 0.833 0.750 CA 1.785 13 residues pruned to eliminate duplicates Z: 20 17.455 1.933 0.517 0.574 0.789 0.474 CB 1.610 20 residues pruned to eliminate duplicates Z: 13 15.834 2.075 0.585 0.698 0.833 0.667 N 1.392 13 residues pruned to eliminate duplicates Z: 15 26.886 2.138 0.751 0.736 0.857 0.714 CB 1.811 15 residues pruned to eliminate duplicates Z: 14 36.007 2.186 0.888 0.780 1.000 0.769 N 1.891 14 residues pruned to eliminate duplicates Z: 19 34.769 2.094 0.806 0.825 1.000 0.778 CB 1.636 19 residues pruned to eliminate duplicates Z: 15 32.630 2.138 0.882 0.864 0.929 0.786 CB 1.711 15 residues pruned to eliminate duplicates Z: 8 8.033 1.701 0.855 0.400 0.857 0.286 C 1.247 8 residues pruned to eliminate duplicates Z: 7 6.520 1.564 1.049 0.423 0.833 0.333 O 1.081 7 residues pruned to eliminate duplicates Z: 10 7.550 1.558 1.168 0.555 0.778 0.444 N 0.908 10 residues pruned to eliminate duplicates Z: 13 10.502 2.047 0.349 0.358 0.833 0.417 CB 1.535 9 residues pruned to eliminate duplicates Z: 7 6.193 2.116 0.176 0.507 0.667 0.500 CB 1.513 7 residues pruned to eliminate duplicates Z: 11 11.748 2.153 0.538 0.502 0.700 0.200 N 1.600 14 residues pruned to eliminate duplicates Z: 6 15.213 2.161 0.480 0.806 1.000 0.600 N 1.629 6 residues pruned to eliminate duplicates Z: 11 13.902 2.243 0.670 0.522 0.700 0.500 N 1.640 12 residues pruned to eliminate duplicates Z: 6 14.811 2.089 0.885 0.698 1.000 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 12 26.133 2.197 1.138 0.785 0.909 0.455 CB 1.437 31 residues pruned to eliminate duplicates Z: 13 22.439 2.139 0.821 0.826 0.917 0.583 CB 1.368 15 residues pruned to eliminate duplicates Z: 14 14.409 2.050 0.994 0.788 0.923 0.615 CB 0.822 14 residues pruned to eliminate duplicates Z: 9 15.449 1.993 0.735 0.676 1.000 0.375 N 1.343 9 residues pruned to eliminate duplicates Z: 12 20.765 2.207 0.850 0.809 0.818 0.818 CB 1.431 12 residues pruned to eliminate duplicates Z: 16 19.625 2.130 0.750 0.580 0.867 0.600 CB 1.452 15 residues pruned to eliminate duplicates Z: 16 18.709 2.022 0.938 0.800 0.867 0.733 CB 1.094 16 residues pruned to eliminate duplicates Z: 13 18.881 2.029 0.804 0.708 0.917 0.500 CB 1.345 13 residues pruned to eliminate duplicates Z: 20 19.728 2.104 0.820 0.626 0.947 0.789 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 9.103 2.097 0.772 0.337 1.000 0.500 CB 1.035 11 residues pruned to eliminate duplicates Z: 12 20.632 2.211 0.920 0.797 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 26 12.865 1.989 0.662 0.402 0.920 0.440 CB 0.938 15 residues pruned to eliminate duplicates Z: 15 25.325 2.253 0.777 0.659 1.000 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 19 13.938 2.082 0.570 0.508 0.944 0.556 CB 1.056 22 residues pruned to eliminate duplicates Z: 20 19.056 2.134 0.774 0.560 0.947 0.684 CB 1.150 20 residues pruned to eliminate duplicates Z: 19 10.091 1.942 0.505 0.312 0.944 0.389 CB 1.061 19 residues pruned to eliminate duplicates Z: 22 10.576 1.975 0.673 0.368 0.857 0.524 CB 0.939 22 residues pruned to eliminate duplicates Z: 9 8.554 2.126 0.319 0.645 1.000 0.750 CB 0.942 9 residues pruned to eliminate duplicates Z: 16 10.286 2.155 0.465 0.466 0.933 0.600 CB 0.933 16 residues pruned to eliminate duplicates Z: 10 9.281 1.945 0.609 0.503 0.889 0.556 CB 1.109 10 residues pruned to eliminate duplicates Z: 9 6.344 2.106 0.220 0.556 1.000 0.625 CB 0.827 9 residues pruned to eliminate duplicates Z: 11 7.769 1.983 0.619 0.434 0.900 0.700 CB 0.910 11 residues pruned to eliminate duplicates Z: 12 10.482 2.043 0.747 0.322 0.818 0.364 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 3.750 1.471 0.368 0.427 0.857 0.286 CB 0.886 6 residues pruned to eliminate duplicates Z: 9 16.690 2.150 0.391 0.768 1.000 0.500 CB 1.555 9 residues pruned to eliminate duplicates Z: 23 13.726 2.102 0.299 0.456 0.773 0.455 CB 1.451 23 residues pruned to eliminate duplicates Z: 10 7.325 2.094 0.388 0.339 0.667 0.222 CB 1.501 10 residues pruned to eliminate duplicates Z: 11 7.551 1.869 0.463 0.417 0.800 0.100 N 1.191 11 residues pruned to eliminate duplicates Z: 7 14.480 2.041 0.695 0.625 1.000 0.333 CB 1.519 8 residues pruned to eliminate duplicates Z: 9 9.771 2.139 0.347 0.667 0.625 0.375 CB 1.645 9 residues pruned to eliminate duplicates Z: 14 13.857 2.163 0.421 0.500 0.769 0.385 CB 1.625 14 residues pruned to eliminate duplicates Z: 20 15.597 2.136 0.396 0.536 0.842 0.421 CB 1.375 20 residues pruned to eliminate duplicates Z: 16 17.222 2.170 0.605 0.486 0.867 0.267 CB 1.495 16 residues pruned to eliminate duplicates Z: 8 9.875 2.012 0.316 0.527 0.857 0.286 N 1.601 8 residues pruned to eliminate duplicates Z: 26 16.750 2.124 0.239 0.488 0.840 0.520 CB 1.534 26 residues pruned to eliminate duplicates Z: 23 20.302 2.270 0.423 0.470 0.864 0.500 CB 1.600 23 residues pruned to eliminate duplicates Z: 17 16.626 1.898 0.613 0.755 0.938 0.438 CB 1.154 17 residues pruned to eliminate duplicates Z: 23 18.530 2.219 0.290 0.481 0.909 0.455 CB 1.547 23 residues pruned to eliminate duplicates Z: 24 17.322 2.236 0.342 0.491 0.826 0.565 CB 1.470 24 residues pruned to eliminate duplicates Z: 26 17.083 2.139 0.251 0.466 0.880 0.560 CB 1.503 26 residues pruned to eliminate duplicates Z: 27 15.498 2.070 0.321 0.461 0.846 0.538 CB 1.367 27 residues pruned to eliminate duplicates Z: 27 18.487 2.144 0.349 0.534 0.846 0.500 CB 1.432 27 residues pruned to eliminate duplicates Z: 25 21.706 2.212 0.446 0.505 0.917 0.500 CB 1.504 24 residues pruned to eliminate duplicates Z: 6 3.543 1.707 0.400 0.288 0.800 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 24 19.715 2.236 0.429 0.518 0.870 0.522 CB 1.453 24 residues pruned to eliminate duplicates Z: 24 16.501 2.177 0.447 0.464 0.826 0.522 CB 1.371 24 residues pruned to eliminate duplicates Z: 26 17.415 2.141 0.473 0.506 0.800 0.520 CB 1.373 26 residues pruned to eliminate duplicates Z: 30 12.852 1.954 0.421 0.422 0.690 0.345 CB 1.351 30 residues pruned to eliminate duplicates Z: 6 3.308 1.716 0.121 0.612 0.800 0.400 N 0.864 6 residues pruned to eliminate duplicates Z: 13 7.081 1.652 0.055 0.659 1.000 0.500 N 1.012 13 residues pruned to eliminate duplicates Z: 10 8.048 1.778 0.236 0.730 1.000 0.778 N 0.993 11 residues pruned to eliminate duplicates Z: 12 8.667 1.650 0.303 0.737 0.909 0.545 N 1.081 13 residues pruned to eliminate duplicates Z: 11 9.108 1.644 0.267 0.777 1.000 0.600 N 1.083 10 residues pruned to eliminate duplicates Z: 13 9.962 1.552 0.509 0.748 0.917 0.583 N 1.072 12 residues pruned to eliminate duplicates Z: 6 5.518 1.437 0.528 0.802 1.000 0.800 N 0.863 6 residues pruned to eliminate duplicates Z: 10 9.595 1.682 0.433 0.658 1.000 0.556 N 1.146 10 residues pruned to eliminate duplicates Z: 6 2.133 1.528 0.039 0.409 0.600 0.000 O 1.101 6 residues pruned to eliminate duplicates Z: 8 7.819 1.893 0.071 0.564 1.000 0.286 CB 1.371 6 residues pruned to eliminate duplicates Z: 7 5.437 1.697 0.033 0.827 1.000 0.333 CB 0.955 7 residues pruned to eliminate duplicates Z: 7 11.678 2.029 0.532 0.582 1.000 0.000 CB 1.418 8 residues pruned to eliminate duplicates Z: 8 9.766 1.838 0.310 0.685 1.000 0.286 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 8.719 1.947 0.457 0.611 0.833 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 7.121 1.784 0.299 0.466 0.875 0.125 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 8.477 1.717 0.493 0.511 0.778 0.222 CB 1.402 8 residues pruned to eliminate duplicates Z: 11 5.633 1.685 0.341 0.732 0.900 0.500 CB 0.711 10 residues pruned to eliminate duplicates Z: 11 11.841 1.783 0.354 0.869 1.000 0.700 CA 1.133 11 residues pruned to eliminate duplicates Z: 14 10.792 1.609 0.319 0.774 0.923 0.923 CB 1.199 11 residues pruned to eliminate duplicates Z: 9 9.287 1.840 0.453 0.793 0.875 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 12 10.655 1.874 0.411 0.704 0.909 0.727 CB 1.110 12 residues pruned to eliminate duplicates Z: 8 8.816 1.983 0.248 0.838 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 14 6.348 1.692 0.181 0.419 0.923 0.615 CB 1.038 14 residues pruned to eliminate duplicates Z: 9 8.261 1.887 0.424 0.744 0.875 0.750 CB 0.999 9 residues pruned to eliminate duplicates Z: 11 9.109 1.738 0.870 0.508 0.800 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 9 3.715 1.769 0.727 0.225 0.750 0.375 CB 0.791 9 residues pruned to eliminate duplicates Z: 14 11.301 1.738 0.720 0.648 0.923 0.846 CB 0.990 14 residues pruned to eliminate duplicates Z: 11 6.000 1.762 0.436 0.252 0.700 0.300 N 1.424 11 residues pruned to eliminate duplicates Z: 11 8.596 1.838 0.331 0.431 0.800 0.600 N 1.492 11 residues pruned to eliminate duplicates Z: 15 9.398 1.774 0.333 0.448 0.786 0.429 N 1.426 15 residues pruned to eliminate duplicates Z: 9 6.944 1.943 0.348 0.326 0.750 0.500 N 1.514 Z: 11 15.525 1.854 0.462 0.882 1.000 0.900 O 1.311 19 residues pruned to eliminate duplicates Z: 10 16.089 1.938 0.278 0.876 1.000 0.889 N 1.574 10 residues pruned to eliminate duplicates Z: 10 11.440 1.900 0.470 0.684 0.889 0.667 N 1.298 10 residues pruned to eliminate duplicates Z: 9 16.569 2.005 0.728 0.794 1.000 0.500 N 1.307 9 residues pruned to eliminate duplicates Z: 11 19.788 1.968 0.708 0.792 1.000 0.700 CB 1.441 11 residues pruned to eliminate duplicates Z: 11 12.198 1.951 0.303 0.756 0.900 0.700 N 1.342 11 residues pruned to eliminate duplicates Z: 16 10.823 1.878 0.254 0.591 0.800 0.533 N 1.360 16 residues pruned to eliminate duplicates Z: 13 6.951 1.850 0.403 0.506 0.583 0.250 N 1.318 13 residues pruned to eliminate duplicates Z: 11 7.895 1.723 0.106 0.549 1.000 0.300 N 1.249 9 residues pruned to eliminate duplicates Z: 10 5.909 1.708 0.060 0.560 0.889 0.222 N 1.155 10 residues pruned to eliminate duplicates Z: 11 6.407 1.839 -0.006 0.619 0.900 0.400 CB 1.101 11 residues pruned to eliminate duplicates Z: 6 6.193 1.749 -0.010 0.815 1.000 0.800 N 1.216 6 residues pruned to eliminate duplicates Z: 10 5.258 1.715 -0.021 0.657 0.889 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 10 6.372 1.739 0.206 0.529 0.778 0.444 N 1.265 10 residues pruned to eliminate duplicates Z: 8 3.760 1.704 0.440 0.262 0.714 0.429 CB 1.065 6 1.294 1.712 0.452 0.100 0.400 0.000 CB 0.970 ? Z: 6 3.310 1.165 0.713 0.575 0.800 0.000 N 0.863 Z: 8 5.157 1.440 0.423 0.763 0.857 0.571 N 0.879 6 residues pruned to eliminate duplicates Z: 19 3.441 1.400 0.450 0.298 0.611 0.167 N 0.819 15 residues pruned to eliminate duplicates Z: 7 6.814 1.574 0.664 0.537 1.000 0.333 N 1.024 7 residues pruned to eliminate duplicates Z: 6 6.202 1.522 0.477 0.674 1.000 0.800 CA 1.050 6 residues pruned to eliminate duplicates Z: 7 3.997 1.552 0.579 0.458 0.833 0.333 N 0.834 Z: 10 4.907 1.569 0.279 0.496 0.778 0.333 CB 1.052 9 residues pruned to eliminate duplicates 408 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 9 D: 7 E: 6 F: 8 G: 7 H: 7 I: 12 J: 6 K: 9 L: 12 M: 15 N: 21 O: 10 P: 32 Q: 24 R: 19 S: 31 T: 22 U: 8 V: 14 W: 11 X: 25 Y: 13 Z: 10 Z: 14 Z: 15 Z: 17 Z: 8 CC for partial structure against native data = 20.96 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.548, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.698, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.766 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) 3336 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 703 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.765 1.887 0.740 0.650 0.900 0.700 CB 1.189 B: 6 13.123 2.083 0.439 0.852 1.000 1.000 CB 1.448 C: 9 6.769 2.018 0.186 0.407 0.750 0.375 N 1.469 6 residues pruned to eliminate duplicates D: 6 12.319 1.927 0.858 0.863 0.800 0.800 N 1.411 6 residues pruned to eliminate duplicates E: 7 9.950 1.849 0.218 0.818 1.000 1.000 CB 1.369 7 residues pruned to eliminate duplicates F: 6 5.613 1.708 0.698 0.293 0.800 0.600 O 1.365 G: 14 20.198 2.131 1.019 0.861 0.923 0.692 CB 1.036 12 residues pruned to eliminate duplicates H: 8 9.594 1.588 0.448 0.842 1.000 0.714 CA 1.175 I: 7 15.151 1.905 0.657 0.866 1.000 1.000 CB 1.435 J: 10 9.437 1.987 0.333 0.510 0.778 0.556 CB 1.512 10 residues pruned to eliminate duplicates K: 12 19.900 2.047 0.738 0.905 0.818 0.455 N 1.467 L: 24 19.205 2.235 0.231 0.495 1.000 0.609 CB 1.464 M: 10 7.467 1.792 0.262 0.765 0.889 0.667 CB 0.978 N: 26 18.023 2.153 0.437 0.471 0.880 0.440 CB 1.364 26 residues pruned to eliminate duplicates O: 6 13.757 2.095 0.471 0.848 1.000 0.600 CB 1.482 6 residues pruned to eliminate duplicates P: 23 17.704 2.199 0.290 0.505 0.909 0.409 CB 1.456 23 residues pruned to eliminate duplicates Q: 6 2.325 1.903 0.083 0.370 0.600 0.400 N 0.967 R: 7 8.327 2.133 0.177 0.603 0.833 0.500 CB 1.473 6 residues pruned to eliminate duplicates S: 8 6.914 1.694 0.682 0.724 0.857 0.714 CA 0.874 8 residues pruned to eliminate duplicates T: 18 16.946 1.821 0.269 0.885 1.000 0.706 CB 1.284 8 residues pruned to eliminate duplicates U: 23 23.561 1.956 0.577 0.851 0.955 0.773 CB 1.263 12 residues pruned to eliminate duplicates V: 7 11.591 1.995 0.432 0.834 1.000 0.667 CB 1.241 W: 27 12.688 1.857 0.371 0.404 0.846 0.500 CB 1.279 X: 12 16.424 1.852 0.396 0.773 1.000 0.455 CB 1.504 6 residues pruned to eliminate duplicates Y: 25 29.252 1.855 0.741 0.861 1.000 0.708 CB 1.359 23 residues pruned to eliminate duplicates Z: 23 18.641 1.957 0.417 0.860 0.909 0.727 CB 1.160 23 residues pruned to eliminate duplicates Z: 10 14.928 1.982 0.907 0.775 0.889 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 22 22.021 1.913 0.347 0.867 1.000 0.857 CA 1.365 18 residues pruned to eliminate duplicates Z: 10 9.179 2.010 0.452 0.694 0.889 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 19 30.880 1.967 0.684 0.899 1.000 0.944 N 1.570 19 residues pruned to eliminate duplicates Z: 7 2.478 1.583 0.294 0.351 0.667 0.167 CB 0.870 7 residues pruned to eliminate duplicates Z: 10 9.140 1.857 0.238 0.876 1.000 0.889 CB 0.963 8 residues pruned to eliminate duplicates Z: 31 12.756 1.884 0.316 0.425 0.800 0.600 CB 1.269 25 residues pruned to eliminate duplicates Z: 7 7.248 1.879 0.218 0.770 0.833 0.500 CB 1.221 7 residues pruned to eliminate duplicates Z: 15 17.117 1.942 0.765 0.752 0.857 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 19 13.918 1.753 0.286 0.870 1.000 0.889 CB 1.062 Z: 8 6.455 1.700 0.281 0.491 1.000 0.429 CB 1.130 Z: 7 12.940 2.006 0.652 0.500 1.000 0.833 N 1.595 7 residues pruned to eliminate duplicates Z: 10 5.438 1.895 0.007 0.654 0.667 0.333 CB 1.235 10 residues pruned to eliminate duplicates Z: 6 3.023 1.767 -0.039 0.449 0.800 0.600 CB 1.048 Z: 6 9.786 1.870 0.554 0.653 1.000 0.800 CB 1.306 Z: 6 7.012 2.117 0.296 0.421 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 6.623 1.763 0.092 0.690 1.000 0.875 CB 1.022 Z: 8 6.755 1.949 0.351 0.673 0.714 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 4.856 1.731 0.434 0.633 0.625 0.375 CB 0.977 Z: 19 16.557 1.826 0.510 0.811 0.889 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 7 6.789 1.765 0.324 0.755 0.833 0.667 N 1.134 7 residues pruned to eliminate duplicates Z: 7 7.115 1.726 0.523 0.803 1.000 0.500 N 0.849 Z: 8 6.772 1.726 0.309 0.868 1.000 0.571 CB 0.828 8 residues pruned to eliminate duplicates Z: 24 14.905 1.912 0.332 0.517 0.870 0.609 CB 1.381 24 residues pruned to eliminate duplicates Z: 22 18.905 1.756 0.510 0.857 1.000 0.476 CB 1.147 19 residues pruned to eliminate duplicates Z: 7 12.293 1.911 0.351 0.696 1.000 0.833 CB 1.626 Z: 24 17.540 1.806 0.331 0.892 1.000 0.739 CB 1.093 23 residues pruned to eliminate duplicates Z: 20 27.809 1.917 0.583 0.891 1.000 0.842 N 1.511 20 residues pruned to eliminate duplicates Z: 16 15.170 1.845 0.273 0.881 1.000 0.800 CB 1.207 16 residues pruned to eliminate duplicates Z: 14 18.825 2.027 0.844 0.845 0.923 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 14 4.945 1.851 -0.049 0.498 0.769 0.538 CB 1.014 6 residues pruned to eliminate duplicates Z: 12 8.676 1.690 0.702 0.901 1.000 0.727 CB 0.649 Z: 11 7.146 1.752 0.503 0.395 0.700 0.400 CA 1.369 9 residues pruned to eliminate duplicates Z: 10 5.938 1.745 0.467 0.434 0.889 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 23 13.295 1.976 0.199 0.462 0.909 0.591 CB 1.367 23 residues pruned to eliminate duplicates Z: 10 9.592 2.059 0.301 0.536 0.889 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 24 20.630 1.773 0.678 0.851 0.957 0.565 CB 1.119 23 residues pruned to eliminate duplicates Z: 12 7.086 1.703 0.555 0.869 1.000 0.727 CB 0.589 12 residues pruned to eliminate duplicates Z: 9 5.998 1.789 0.324 0.586 0.750 0.625 CB 1.099 Z: 6 6.173 1.744 0.236 0.517 1.000 0.400 CB 1.260 Z: 9 9.333 1.916 0.236 0.796 1.000 0.750 CB 1.074 9 residues pruned to eliminate duplicates Z: 13 19.083 2.014 0.405 0.708 1.000 0.750 N 1.612 13 residues pruned to eliminate duplicates Z: 8 4.039 1.395 0.454 0.764 0.857 0.714 N 0.695 8 residues pruned to eliminate duplicates Z: 6 3.098 1.320 0.730 0.291 0.800 0.400 CB 0.959 Z: 21 24.404 1.979 0.438 0.858 1.000 0.850 CB 1.411 21 residues pruned to eliminate duplicates Z: 9 11.008 2.074 0.168 0.713 0.875 0.500 CB 1.514 8 residues pruned to eliminate duplicates Z: 12 20.117 2.000 0.876 0.854 1.000 0.909 CB 1.194 15 residues pruned to eliminate duplicates Z: 9 3.293 1.709 0.529 0.773 0.875 0.750 CB 0.400 Z: 9 6.152 1.388 0.614 0.722 0.875 0.375 CB 0.908 Z: 22 13.925 1.744 0.572 0.783 0.810 0.524 CB 1.067 22 residues pruned to eliminate duplicates Z: 7 2.109 1.440 0.426 0.317 0.833 0.500 CB 0.616 Z: 6 3.610 1.352 0.300 0.464 1.000 0.400 CB 0.953 Z: 7 9.858 1.955 0.216 0.636 1.000 0.833 CB 1.490 7 residues pruned to eliminate duplicates Z: 6 4.088 1.181 0.894 0.490 1.000 0.600 CA 0.826 Z: 6 4.523 1.755 0.004 0.553 1.000 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 25 12.445 1.995 0.402 0.451 0.750 0.375 CB 1.274 25 residues pruned to eliminate duplicates Z: 11 4.607 1.639 0.453 0.339 0.600 0.300 CB 1.214 Z: 8 9.157 1.880 0.224 0.717 1.000 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 8 4.807 1.906 -0.032 0.502 0.857 0.571 CB 1.147 Z: 15 9.326 1.797 0.354 0.408 0.857 0.429 CB 1.316 17 residues pruned to eliminate duplicates Z: 9 5.820 1.908 0.525 0.843 0.875 0.750 CB 0.602 Z: 7 6.162 1.815 0.559 0.292 0.833 0.500 CB 1.347 Z: 19 17.457 1.780 0.595 0.896 0.889 0.556 CB 1.168 19 residues pruned to eliminate duplicates Z: 6 3.384 1.418 0.403 0.694 0.600 0.600 O 1.061 6 residues pruned to eliminate duplicates Z: 18 6.319 1.705 0.401 0.691 0.647 0.471 CB 0.832 Z: 11 5.041 1.733 0.450 0.658 0.800 0.600 CB 0.685 11 residues pruned to eliminate duplicates Z: 7 7.131 1.630 0.617 0.682 0.833 0.500 CB 1.122 Z: 13 12.856 1.810 0.232 0.786 1.000 0.583 N 1.294 13 residues pruned to eliminate duplicates Z: 7 5.118 1.600 0.297 0.518 0.833 0.500 N 1.187 Z: 13 7.905 1.970 0.388 0.448 0.833 0.500 CB 1.056 Z: 8 5.028 1.780 0.666 0.286 0.857 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 18 20.261 1.831 0.527 0.895 1.000 0.706 CB 1.261 18 residues pruned to eliminate duplicates Z: 21 18.743 1.987 0.387 0.551 0.950 0.600 CB 1.524 22 residues pruned to eliminate duplicates Z: 6 7.424 1.522 0.976 0.587 1.000 0.800 CB 1.016 Z: 6 4.940 1.570 0.555 0.349 1.000 0.800 CA 1.066 Z: 11 7.165 1.506 0.134 0.858 1.000 1.000 O 0.977 Z: 6 6.180 1.925 0.719 0.438 0.600 0.600 N 1.484 Z: 8 7.931 1.744 0.144 0.702 1.000 0.857 CB 1.250 8 residues pruned to eliminate duplicates Z: 7 9.529 1.852 0.643 0.870 0.833 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 13 17.973 1.960 0.555 0.883 1.000 0.833 CB 1.231 14 residues pruned to eliminate duplicates Z: 20 18.088 1.805 0.638 0.846 0.895 0.526 CB 1.165 20 residues pruned to eliminate duplicates Z: 18 10.063 1.720 0.441 0.767 0.706 0.294 CB 1.100 18 residues pruned to eliminate duplicates Z: 24 21.690 1.770 0.695 0.892 1.000 0.609 CB 1.083 23 residues pruned to eliminate duplicates Z: 31 13.732 1.900 0.297 0.437 0.800 0.467 CB 1.357 30 residues pruned to eliminate duplicates Z: 8 5.350 1.729 0.367 0.780 0.857 0.714 CB 0.780 7 residues pruned to eliminate duplicates Z: 6 4.521 1.753 0.211 0.630 0.800 0.400 CB 1.054 Z: 17 11.776 1.696 0.458 0.814 0.938 0.625 CB 0.966 17 residues pruned to eliminate duplicates Z: 7 6.795 1.704 0.331 0.830 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 4.699 1.553 0.169 0.647 0.800 0.800 CB 1.262 Z: 7 3.875 1.665 -0.092 0.458 0.833 0.667 N 1.310 Z: 7 2.528 1.482 0.458 0.353 0.667 0.167 CB 0.840 Z: 6 4.244 1.675 0.390 0.311 1.000 0.400 N 1.006 7 residues pruned to eliminate duplicates Z: 8 2.719 1.733 -0.056 0.432 0.714 0.571 CB 0.943 6 residues pruned to eliminate duplicates Z: 20 18.417 1.793 0.536 0.866 0.947 0.684 CB 1.186 20 residues pruned to eliminate duplicates Z: 6 3.045 1.455 0.382 0.485 0.800 0.600 CB 0.860 Z: 7 5.973 1.928 0.122 0.768 1.000 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 14 17.060 2.114 0.654 0.851 0.923 0.846 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 6.161 1.767 0.462 0.797 1.000 0.909 CB 0.554 Z: 7 6.529 1.793 0.416 0.662 0.833 0.667 CB 1.084 Z: 23 15.668 1.997 0.283 0.508 0.909 0.636 CB 1.422 23 residues pruned to eliminate duplicates Z: 9 8.820 1.559 0.349 0.782 1.000 0.625 CB 1.157 Z: 10 3.728 1.550 0.674 0.369 0.667 0.444 CB 0.827 10 residues pruned to eliminate duplicates Z: 7 3.048 1.557 0.038 0.530 0.667 0.667 CB 1.121 Z: 15 5.210 1.642 0.430 0.281 0.786 0.357 CB 0.966 7 residues pruned to eliminate duplicates 6 1.526 1.430 0.050 0.318 0.600 0.400 CB 0.926 ? Z: 6 2.781 1.732 0.025 0.544 0.800 0.400 CB 0.838 Z: 20 21.887 1.766 0.542 0.882 1.000 0.789 CB 1.333 21 residues pruned to eliminate duplicates Z: 8 7.726 1.603 0.273 0.820 0.857 0.571 N 1.264 8 residues pruned to eliminate duplicates Z: 17 15.789 1.793 0.496 0.843 0.938 0.750 CB 1.168 17 residues pruned to eliminate duplicates Z: 6 4.783 1.669 0.323 0.468 1.000 0.400 CB 1.001 Z: 15 4.493 1.494 0.286 0.399 0.714 0.286 N 0.973 Z: 9 2.981 1.486 0.002 0.404 0.750 0.500 CB 1.044 Z: 17 10.577 1.986 0.316 0.343 0.750 0.625 CB 1.600 17 residues pruned to eliminate duplicates Z: 8 4.284 1.638 0.343 0.502 0.714 0.714 N 1.028 Z: 16 9.295 1.731 0.464 0.628 0.733 0.467 CB 1.145 16 residues pruned to eliminate duplicates Z: 10 7.009 1.427 0.425 0.785 1.000 0.556 N 0.894 10 residues pruned to eliminate duplicates Z: 6 2.996 1.546 0.113 0.556 0.800 0.400 CB 0.922 Z: 7 3.629 1.697 0.879 0.241 0.500 0.333 N 1.254 Z: 7 3.103 1.458 0.572 0.223 0.833 0.333 O 0.918 Z: 11 7.255 1.543 0.583 0.829 0.800 0.300 CB 0.884 11 residues pruned to eliminate duplicates Z: 9 3.908 1.547 0.518 0.414 0.625 0.500 N 1.030 Z: 22 24.422 2.005 0.348 0.870 1.000 0.857 CB 1.438 22 residues pruned to eliminate duplicates Z: 13 15.710 1.958 0.466 0.761 0.917 0.667 CB 1.366 13 residues pruned to eliminate duplicates 6 1.849 1.355 -0.038 0.615 0.800 0.800 O 0.711 ? Z: 10 2.696 1.385 0.213 0.314 0.778 0.444 CB 0.845 Z: 10 5.305 1.652 0.743 0.304 0.778 0.444 CB 0.982 10 residues pruned to eliminate duplicates Z: 6 4.210 1.541 0.354 0.290 0.800 0.400 O 1.428 Z: 6 3.972 1.476 0.538 0.656 1.000 0.400 CB 0.677 Z: 7 6.533 1.889 0.364 0.726 0.833 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 9 4.602 1.746 0.144 0.347 0.875 0.250 N 1.099 6 residues pruned to eliminate duplicates 6 1.917 1.263 0.226 0.347 0.600 0.600 CB 1.090 ? Z: 9 3.251 1.651 0.454 0.284 0.625 0.375 CB 0.977 6 1.307 1.739 0.190 0.271 0.600 0.600 CB 0.610 ? Z: 18 7.584 1.723 0.223 0.482 0.706 0.529 CB 1.259 14 residues pruned to eliminate duplicates Z: 6 2.634 1.708 -0.058 0.644 1.000 0.600 CB 0.640 6 1.745 1.370 -0.148 0.288 0.800 0.600 O 1.060 ? Z: 13 25.120 2.120 0.946 0.860 1.000 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 6 3.607 1.498 0.385 0.800 1.000 0.800 CB 0.598 Z: 24 12.262 1.688 0.556 0.853 0.783 0.696 CB 0.919 18 residues pruned to eliminate duplicates Z: 11 5.689 1.721 0.443 0.484 0.800 0.500 CB 0.921 11 residues pruned to eliminate duplicates Z: 6 5.764 1.704 0.364 0.590 0.800 0.600 CB 1.272 Z: 8 7.787 1.536 0.775 0.695 1.000 0.571 CB 0.903 Z: 7 4.776 1.554 0.637 0.236 0.833 0.333 CB 1.249 Z: 18 18.604 1.777 0.513 0.865 1.000 0.647 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 3.918 1.443 0.250 0.696 1.000 0.400 CB 0.812 6 residues pruned to eliminate duplicates Z: 10 4.455 1.557 0.179 0.417 0.778 0.444 CB 1.134 Z: 8 6.697 1.443 0.520 0.716 1.000 0.429 CB 0.949 7 residues pruned to eliminate duplicates Z: 10 7.133 1.860 0.294 0.380 0.778 0.444 N 1.443 10 residues pruned to eliminate duplicates Z: 10 6.270 1.712 0.189 0.526 0.778 0.444 O 1.286 9 residues pruned to eliminate duplicates Z: 13 8.557 1.872 0.628 0.378 0.917 0.500 CB 1.006 14 residues pruned to eliminate duplicates Z: 7 2.740 1.358 0.504 0.225 0.667 0.333 CB 1.133 Z: 9 5.550 1.673 0.356 0.598 0.750 0.375 N 1.051 8 residues pruned to eliminate duplicates Z: 6 5.208 1.439 0.331 0.695 1.000 0.800 O 1.018 Z: 8 4.961 1.493 0.676 0.825 0.857 0.857 CB 0.660 Z: 8 9.846 1.872 0.582 0.566 0.857 0.571 N 1.374 Z: 7 2.674 1.785 -0.050 0.303 0.833 0.500 CB 0.961 6 residues pruned to eliminate duplicates 10 1.418 1.573 0.135 0.228 0.556 0.444 CB 0.655 ? Z: 6 3.307 1.371 0.715 0.160 0.800 0.400 N 1.192 Z: 11 8.565 1.829 0.695 0.677 0.800 0.300 CB 0.928 12 residues pruned to eliminate duplicates 6 1.739 1.527 -0.031 0.459 0.800 0.400 CB 0.685 ? Z: 11 13.304 1.839 0.391 0.894 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 14 12.324 1.886 0.406 0.516 0.923 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 14 6.772 1.652 0.603 0.799 0.923 0.923 CB 0.591 9 residues pruned to eliminate duplicates Z: 8 4.294 1.535 0.419 0.748 0.857 0.714 CB 0.696 Z: 8 4.772 1.506 0.715 0.483 0.714 0.429 N 0.994 Z: 7 2.046 1.460 0.403 0.309 0.667 0.167 CB 0.756 Z: 7 2.408 1.481 -0.083 0.383 1.000 0.500 CB 0.820 Z: 6 3.286 1.477 0.340 0.404 0.800 0.400 CB 1.026 Z: 11 10.081 1.686 0.369 0.757 1.000 0.600 N 1.100 9 residues pruned to eliminate duplicates Z: 8 9.588 1.743 0.479 0.873 0.857 0.857 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 2.399 1.298 0.251 0.399 0.667 0.500 CB 1.006 Z: 6 4.036 1.605 0.299 0.584 0.800 0.400 CB 0.999 Z: 6 2.147 1.731 -0.090 0.598 1.000 0.600 CB 0.556 Z: 9 2.155 1.294 0.894 0.301 0.500 0.375 CB 0.776 Z: 17 22.678 1.925 0.715 0.893 0.875 0.688 N 1.409 16 residues pruned to eliminate duplicates Z: 9 10.417 1.646 1.185 0.738 0.875 0.375 CA 0.946 Z: 6 2.182 0.944 0.943 0.671 1.000 0.400 C 0.454 Z: 16 17.395 1.808 0.859 0.768 1.000 0.467 CB 1.053 16 residues pruned to eliminate duplicates Z: 7 6.659 1.677 0.634 0.552 0.667 0.500 C 1.414 Z: 22 28.419 1.878 0.907 0.884 1.000 0.714 CB 1.252 23 residues pruned to eliminate duplicates Z: 6 8.226 1.879 0.191 0.770 1.000 1.000 N 1.294 7 residues pruned to eliminate duplicates Z: 13 3.106 1.637 0.165 0.204 0.833 0.333 CB 0.801 Z: 7 3.316 1.581 0.029 0.608 1.000 0.500 CB 0.751 Using tripeptides from previous cycle as seeds Z: 6 2.451 1.559 0.085 0.370 0.600 0.600 CB 1.241 Z: 6 4.853 1.700 0.563 0.473 0.800 0.400 CA 1.050 5 residues pruned to eliminate duplicates Z: 8 4.951 1.630 0.714 0.579 0.857 0.714 CA 0.724 19 residues pruned to eliminate duplicates Z: 10 7.277 1.909 0.262 0.504 0.889 0.778 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 4.312 1.551 0.180 0.706 0.800 0.600 CB 1.092 Z: 13 7.441 1.663 0.330 0.569 0.833 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 11 5.665 1.686 0.083 0.664 0.800 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 12 6.671 1.719 0.097 0.540 0.909 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 9 6.867 1.770 0.163 0.520 0.875 0.250 CB 1.322 9 residues pruned to eliminate duplicates Z: 12 7.320 1.711 0.075 0.529 1.000 0.364 CB 1.166 12 residues pruned to eliminate duplicates Z: 12 8.665 1.710 0.192 0.552 1.000 0.455 CB 1.218 12 residues pruned to eliminate duplicates Z: 11 8.423 1.732 0.220 0.727 0.900 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 12 9.092 1.604 0.258 0.775 0.909 0.545 CB 1.172 13 residues pruned to eliminate duplicates Z: 10 7.334 1.720 0.118 0.758 0.889 0.444 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 5.352 1.673 0.288 0.743 1.000 0.667 CB 0.816 7 residues pruned to eliminate duplicates Z: 7 4.837 2.027 0.622 0.089 0.667 0.333 CA 1.529 Z: 8 10.021 1.819 0.460 0.527 1.000 0.429 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 6.545 1.668 0.239 0.520 0.875 0.250 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 9.813 1.910 0.214 0.655 1.000 0.400 CB 1.638 7 residues pruned to eliminate duplicates Z: 8 8.896 1.787 0.214 0.656 1.000 0.571 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 7.901 1.729 0.354 0.488 1.000 0.429 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 6.688 1.640 0.381 0.433 1.000 0.333 CB 1.055 8 residues pruned to eliminate duplicates Z: 8 8.103 1.784 0.356 0.513 1.000 0.429 CB 1.250 8 residues pruned to eliminate duplicates 7 1.603 1.644 0.185 0.247 0.667 0.167 CB 0.675 ? Z: 7 4.180 1.924 0.133 0.302 0.833 0.167 CB 1.171 7 residues pruned to eliminate duplicates Z: 10 8.597 1.871 0.576 0.554 0.889 0.333 CB 1.037 13 residues pruned to eliminate duplicates Z: 8 5.972 1.654 0.855 0.493 0.714 0.429 CB 1.037 23 residues pruned to eliminate duplicates Z: 7 15.265 1.888 0.912 0.825 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 7 11.559 2.006 0.998 0.631 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 13 7.894 1.842 0.575 0.400 0.917 0.500 CB 0.952 13 residues pruned to eliminate duplicates Z: 12 8.826 1.821 0.655 0.439 0.909 0.636 CB 1.035 13 residues pruned to eliminate duplicates Z: 7 20.336 2.080 1.288 0.842 1.000 0.667 CB 1.300 6 residues pruned to eliminate duplicates Z: 15 5.110 1.392 0.570 0.638 0.857 0.500 CB 0.641 8 residues pruned to eliminate duplicates Z: 7 3.541 1.546 0.975 0.820 0.833 0.500 CB 0.431 7 residues pruned to eliminate duplicates Z: 8 4.985 1.621 0.201 0.805 0.714 0.571 N 1.039 Z: 8 3.699 1.492 0.057 0.677 0.714 0.143 CB 1.055 16 residues pruned to eliminate duplicates Z: 11 5.355 1.592 0.322 0.413 0.800 0.400 N 1.101 Z: 6 5.030 1.584 0.103 0.496 1.000 0.400 N 1.293 4 residues pruned to eliminate duplicates Z: 11 5.152 1.604 0.245 0.379 0.800 0.300 N 1.160 11 residues pruned to eliminate duplicates Z: 7 7.670 1.661 0.436 0.844 0.833 0.667 O 1.172 7 residues pruned to eliminate duplicates Z: 18 14.318 1.831 0.259 0.804 0.882 0.471 CB 1.309 18 residues pruned to eliminate duplicates Z: 20 13.626 1.724 0.235 0.700 0.947 0.684 N 1.292 20 residues pruned to eliminate duplicates Z: 7 4.498 1.585 0.555 0.698 0.667 0.333 N 0.933 7 residues pruned to eliminate duplicates Z: 8 3.956 1.527 0.165 0.634 0.857 0.714 N 0.864 8 residues pruned to eliminate duplicates Z: 18 12.433 1.810 0.467 0.695 0.941 0.706 CB 1.009 18 residues pruned to eliminate duplicates Z: 22 15.203 1.774 0.504 0.731 0.905 0.667 CB 1.117 22 residues pruned to eliminate duplicates Z: 18 14.187 1.784 0.508 0.663 0.941 0.529 CB 1.169 18 residues pruned to eliminate duplicates Z: 18 18.958 1.808 0.552 0.735 1.000 0.706 CB 1.327 18 residues pruned to eliminate duplicates Z: 16 20.794 1.903 0.677 0.741 1.000 0.800 CB 1.355 16 residues pruned to eliminate duplicates Z: 17 13.252 1.848 0.576 0.565 0.750 0.562 CB 1.425 17 residues pruned to eliminate duplicates Z: 16 11.626 1.905 0.432 0.571 0.800 0.467 CB 1.285 16 residues pruned to eliminate duplicates Z: 16 12.553 1.842 0.458 0.558 0.867 0.467 CB 1.317 16 residues pruned to eliminate duplicates Z: 15 13.902 1.888 0.649 0.521 0.786 0.429 N 1.488 15 residues pruned to eliminate duplicates Z: 19 13.638 1.877 0.276 0.625 0.833 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 16 14.881 1.958 0.322 0.713 0.800 0.733 CB 1.530 16 residues pruned to eliminate duplicates Z: 18 11.885 1.881 0.167 0.625 0.824 0.706 CB 1.416 18 residues pruned to eliminate duplicates Z: 20 9.372 1.781 0.233 0.534 0.737 0.474 CB 1.286 20 residues pruned to eliminate duplicates Z: 18 11.204 1.761 0.432 0.514 0.824 0.529 CB 1.290 18 residues pruned to eliminate duplicates Z: 6 6.187 1.472 0.624 0.800 0.800 0.600 CB 1.113 5 residues pruned to eliminate duplicates Z: 7 6.667 1.521 0.784 0.745 0.833 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 12 7.111 1.597 0.400 0.538 0.818 0.364 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 7.663 1.553 0.493 0.749 0.857 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 6.722 1.609 0.277 0.673 1.000 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 5.766 1.716 0.013 0.504 1.000 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 5.381 1.720 0.249 0.608 0.800 0.400 C 1.264 6 residues pruned to eliminate duplicates Z: 8 5.621 1.700 0.103 0.459 0.857 0.714 CB 1.379 8 residues pruned to eliminate duplicates Z: 16 5.531 1.871 0.136 0.273 0.733 0.200 CB 1.185 10 residues pruned to eliminate duplicates Z: 7 3.275 1.677 0.236 0.485 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 14 8.447 1.907 0.220 0.358 0.923 0.385 CB 1.271 14 residues pruned to eliminate duplicates Z: 6 6.627 1.872 0.013 0.665 1.000 0.000 CB 1.341 6 residues pruned to eliminate duplicates Z: 19 11.569 1.970 0.417 0.320 0.833 0.444 N 1.430 19 residues pruned to eliminate duplicates Z: 14 7.275 1.838 0.249 0.309 0.846 0.462 CB 1.284 14 residues pruned to eliminate duplicates Z: 10 6.104 1.769 0.285 0.384 0.889 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 5.274 1.703 0.544 0.244 0.778 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 20 7.905 1.850 0.141 0.331 0.842 0.421 CB 1.228 20 residues pruned to eliminate duplicates Z: 22 9.446 1.813 0.236 0.215 0.857 0.476 CB 1.500 22 residues pruned to eliminate duplicates Z: 14 8.558 2.006 0.239 0.357 0.769 0.615 N 1.449 14 residues pruned to eliminate duplicates Z: 16 8.413 1.977 0.148 0.328 0.800 0.400 CB 1.445 16 residues pruned to eliminate duplicates Z: 15 9.800 2.063 0.236 0.405 0.714 0.643 N 1.590 15 residues pruned to eliminate duplicates Z: 17 11.709 1.963 0.309 0.469 0.812 0.688 N 1.446 17 residues pruned to eliminate duplicates Z: 23 12.745 1.984 0.171 0.481 0.864 0.545 CB 1.382 23 residues pruned to eliminate duplicates Z: 14 12.459 2.064 0.496 0.465 0.769 0.615 N 1.508 14 residues pruned to eliminate duplicates Z: 31 15.905 1.939 0.423 0.470 0.800 0.500 CB 1.356 31 residues pruned to eliminate duplicates Z: 24 17.018 1.981 0.347 0.515 0.913 0.652 CB 1.435 24 residues pruned to eliminate duplicates Z: 22 17.812 2.025 0.520 0.482 0.857 0.571 CB 1.500 22 residues pruned to eliminate duplicates Z: 29 14.653 1.887 0.616 0.419 0.750 0.500 CB 1.318 29 residues pruned to eliminate duplicates Z: 21 18.070 2.022 0.408 0.563 0.950 0.650 CB 1.405 21 residues pruned to eliminate duplicates Z: 13 11.736 1.714 0.707 0.841 0.917 0.667 CB 0.942 13 residues pruned to eliminate duplicates Z: 10 8.085 1.805 0.297 0.570 1.000 0.333 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 7.077 1.859 0.164 0.513 1.000 0.625 N 1.141 9 residues pruned to eliminate duplicates Z: 14 11.174 1.805 0.493 0.586 0.923 0.615 N 1.147 16 residues pruned to eliminate duplicates Z: 16 15.491 1.905 0.460 0.760 1.000 0.667 CB 1.141 16 residues pruned to eliminate duplicates Z: 15 12.344 1.794 0.650 0.812 0.857 0.714 CB 0.992 14 residues pruned to eliminate duplicates Z: 16 11.879 1.878 0.340 0.841 1.000 0.867 CB 0.909 16 residues pruned to eliminate duplicates Z: 11 10.678 1.903 0.294 0.706 1.000 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 11 6.390 1.795 0.260 0.595 0.800 0.500 N 1.020 11 residues pruned to eliminate duplicates Z: 11 8.428 1.893 0.469 0.615 0.900 0.600 CB 0.955 11 residues pruned to eliminate duplicates Z: 13 6.450 1.801 0.483 0.816 0.917 0.667 CB 0.578 13 residues pruned to eliminate duplicates Z: 13 6.627 1.583 0.836 0.525 0.833 0.583 CB 0.770 13 residues pruned to eliminate duplicates Z: 18 11.782 1.748 0.372 0.768 0.882 0.471 CB 1.064 22 residues pruned to eliminate duplicates Z: 17 10.507 1.847 0.425 0.795 0.938 0.750 CB 0.822 17 residues pruned to eliminate duplicates Z: 13 6.385 1.653 0.238 0.375 0.833 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 11 6.447 1.688 0.457 0.627 0.900 0.500 CB 0.817 11 residues pruned to eliminate duplicates Z: 10 5.840 1.687 0.336 0.482 0.778 0.333 CB 1.131 10 residues pruned to eliminate duplicates Z: 12 5.888 1.591 0.468 0.534 0.727 0.364 CB 1.011 7 residues pruned to eliminate duplicates Z: 9 8.384 1.569 0.675 0.841 0.875 0.625 N 0.961 9 residues pruned to eliminate duplicates Z: 7 3.383 1.548 0.298 0.423 1.000 0.333 N 0.745 8 residues pruned to eliminate duplicates Z: 8 7.973 1.959 0.425 0.889 0.857 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 8 13.760 2.014 0.501 0.801 1.000 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 8 8.764 2.000 0.270 0.786 1.000 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 9 11.591 1.984 0.626 0.658 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 16 10.963 1.924 0.402 0.598 0.867 0.533 CB 1.103 15 residues pruned to eliminate duplicates Z: 7 7.797 2.076 0.279 0.727 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 18 12.338 1.943 0.255 0.548 0.824 0.412 CB 1.421 18 residues pruned to eliminate duplicates Z: 15 15.226 1.929 0.409 0.610 0.929 0.357 CB 1.453 17 residues pruned to eliminate duplicates Z: 8 6.161 1.662 0.498 0.604 0.857 0.571 O 0.989 8 residues pruned to eliminate duplicates Z: 16 8.700 1.866 0.283 0.621 0.800 0.533 CB 1.046 16 residues pruned to eliminate duplicates Z: 8 2.726 1.835 -0.088 0.450 0.429 0.143 CB 1.512 8 residues pruned to eliminate duplicates Z: 19 9.485 1.809 0.285 0.489 0.833 0.500 CB 1.168 15 residues pruned to eliminate duplicates Z: 8 4.098 1.765 0.234 0.563 0.571 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 6.168 1.717 0.177 0.424 0.800 0.500 N 1.306 11 residues pruned to eliminate duplicates Z: 9 6.729 1.781 0.468 0.531 0.875 0.375 CB 1.008 11 residues pruned to eliminate duplicates Z: 9 7.937 1.872 0.476 0.483 0.750 0.375 CB 1.378 9 residues pruned to eliminate duplicates Z: 16 21.984 1.942 0.405 0.777 1.000 0.733 N 1.630 16 residues pruned to eliminate duplicates Z: 9 9.388 1.847 0.163 0.659 1.000 0.750 O 1.333 9 residues pruned to eliminate duplicates Z: 13 13.214 2.013 0.335 0.729 0.833 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 11 8.559 1.927 0.488 0.580 0.700 0.300 N 1.249 11 residues pruned to eliminate duplicates Z: 21 18.635 1.826 0.561 0.884 0.950 0.850 CB 1.112 21 residues pruned to eliminate duplicates Z: 11 11.695 1.919 0.650 0.481 0.900 0.200 N 1.323 11 residues pruned to eliminate duplicates Z: 16 15.957 1.893 0.588 0.724 0.933 0.467 N 1.200 16 residues pruned to eliminate duplicates Z: 15 16.867 1.985 0.597 0.738 0.929 0.429 CB 1.237 15 residues pruned to eliminate duplicates Z: 10 7.746 1.865 0.744 0.651 0.778 0.444 CB 0.887 10 residues pruned to eliminate duplicates Z: 8 5.194 1.995 0.853 0.703 0.857 0.429 CB 0.515 8 residues pruned to eliminate duplicates Z: 10 8.071 1.846 0.903 0.647 0.889 0.556 CB 0.751 10 residues pruned to eliminate duplicates Z: 14 13.048 1.876 0.751 0.772 0.923 0.692 CB 0.938 14 residues pruned to eliminate duplicates Z: 15 16.160 1.762 0.865 0.768 1.000 0.571 CB 1.037 15 residues pruned to eliminate duplicates Z: 19 16.517 1.800 0.745 0.772 0.889 0.611 CB 1.097 19 residues pruned to eliminate duplicates Z: 25 16.297 1.820 0.723 0.652 0.917 0.708 CB 1.004 25 residues pruned to eliminate duplicates Z: 10 11.928 2.016 0.762 0.648 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 15 20.126 1.898 0.897 0.859 1.000 0.643 CB 1.099 15 residues pruned to eliminate duplicates Z: 15 12.978 1.812 0.825 0.552 0.857 0.500 CB 1.164 15 residues pruned to eliminate duplicates Z: 22 11.965 1.800 0.770 0.758 0.810 0.619 CB 0.805 22 residues pruned to eliminate duplicates Z: 30 21.387 1.900 0.722 0.736 0.931 0.690 CB 1.055 24 residues pruned to eliminate duplicates Z: 16 18.264 1.863 0.755 0.883 1.000 0.800 CB 1.043 16 residues pruned to eliminate duplicates Z: 22 14.177 1.766 0.723 0.754 0.905 0.571 CB 0.896 22 residues pruned to eliminate duplicates Z: 12 8.008 1.642 0.707 0.588 0.727 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 26 12.716 1.807 0.516 0.686 0.920 0.720 CB 0.851 26 residues pruned to eliminate duplicates Z: 6 2.368 1.697 0.280 0.273 0.800 0.200 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 2.829 1.808 0.394 0.284 0.800 0.200 CB 0.800 6 residues pruned to eliminate duplicates Z: 20 14.828 1.847 0.783 0.674 0.842 0.737 CB 1.045 20 residues pruned to eliminate duplicates Z: 11 11.886 1.975 0.726 0.691 0.900 0.900 CB 1.029 14 residues pruned to eliminate duplicates Z: 15 26.065 2.068 0.692 0.804 1.000 0.786 CB 1.527 16 residues pruned to eliminate duplicates Z: 23 32.738 1.971 0.701 0.844 1.000 0.773 CB 1.548 23 residues pruned to eliminate duplicates Z: 22 27.708 1.985 0.659 0.853 0.952 0.762 CB 1.425 22 residues pruned to eliminate duplicates Z: 12 13.065 2.032 0.393 0.651 0.818 0.727 CB 1.478 12 residues pruned to eliminate duplicates Z: 12 17.733 2.018 0.770 0.694 0.909 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 10 20.015 2.025 0.592 0.773 1.000 0.778 CB 1.626 10 residues pruned to eliminate duplicates Z: 15 18.144 1.954 0.488 0.778 0.857 0.786 CB 1.523 15 residues pruned to eliminate duplicates Z: 17 21.946 2.045 0.542 0.778 1.000 0.812 CB 1.361 16 residues pruned to eliminate duplicates Z: 15 23.031 2.042 0.423 0.883 0.929 0.929 CB 1.649 16 residues pruned to eliminate duplicates Z: 22 28.067 2.016 0.384 0.913 1.000 0.952 CB 1.553 22 residues pruned to eliminate duplicates Z: 15 33.818 2.154 0.661 0.866 1.000 0.857 CB 1.849 15 residues pruned to eliminate duplicates Z: 16 27.672 2.056 0.550 0.829 1.000 0.733 CB 1.687 16 residues pruned to eliminate duplicates Z: 20 28.640 2.057 0.600 0.811 0.947 0.789 CB 1.608 18 residues pruned to eliminate duplicates Z: 23 27.752 1.983 0.455 0.866 1.000 0.636 CB 1.501 23 residues pruned to eliminate duplicates Z: 20 26.431 2.045 0.619 0.815 0.947 0.684 CB 1.470 20 residues pruned to eliminate duplicates Z: 20 20.491 1.953 0.719 0.645 0.895 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 20 31.365 1.993 0.786 0.830 0.947 0.632 N 1.604 20 residues pruned to eliminate duplicates Z: 24 31.867 1.993 0.815 0.829 0.913 0.652 CB 1.514 24 residues pruned to eliminate duplicates Z: 23 29.801 1.989 0.758 0.796 0.909 0.727 CB 1.542 23 residues pruned to eliminate duplicates Z: 8 9.486 2.205 0.076 0.554 1.000 0.571 N 1.434 8 residues pruned to eliminate duplicates Z: 8 5.570 1.882 0.281 0.334 0.714 0.143 O 1.466 8 residues pruned to eliminate duplicates Z: 14 10.676 1.892 0.349 0.393 0.923 0.308 CB 1.408 11 residues pruned to eliminate duplicates Z: 6 14.409 2.085 0.537 0.722 1.000 0.800 N 1.647 11 residues pruned to eliminate duplicates Z: 7 18.698 1.991 0.888 0.757 1.000 0.667 CA 1.615 7 residues pruned to eliminate duplicates Z: 6 16.054 2.149 0.782 0.728 1.000 0.800 CB 1.527 6 residues pruned to eliminate duplicates Z: 14 20.271 2.140 0.933 0.793 0.923 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 11 12.365 1.979 0.617 0.527 0.900 0.200 N 1.322 10 residues pruned to eliminate duplicates Z: 12 17.442 2.174 0.603 0.877 0.909 0.818 CB 1.205 12 residues pruned to eliminate duplicates Z: 10 6.287 1.824 1.024 0.399 0.667 0.333 CB 0.947 10 residues pruned to eliminate duplicates Z: 15 16.588 2.114 0.531 0.682 0.857 0.571 CB 1.352 15 residues pruned to eliminate duplicates Z: 20 14.307 1.808 0.802 0.482 0.842 0.421 CB 1.219 20 residues pruned to eliminate duplicates Z: 14 19.670 2.099 0.921 0.722 0.846 0.692 CB 1.308 14 residues pruned to eliminate duplicates Z: 13 21.915 2.296 0.707 0.748 0.833 0.583 CB 1.553 13 residues pruned to eliminate duplicates Z: 13 12.291 2.029 0.450 0.673 0.833 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 19 11.910 2.020 0.528 0.487 0.889 0.556 CB 1.037 19 residues pruned to eliminate duplicates Z: 9 6.933 2.081 1.101 0.455 0.875 0.500 CB 0.671 Z: 14 23.199 2.216 1.348 0.732 0.923 0.615 CB 1.088 23 residues pruned to eliminate duplicates Z: 9 8.234 2.059 0.380 0.529 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 5.944 1.648 0.272 0.458 0.833 0.167 N 1.449 7 residues pruned to eliminate duplicates Z: 12 7.703 1.986 0.416 0.448 0.727 0.364 CB 1.198 12 residues pruned to eliminate duplicates Z: 14 7.011 1.772 0.593 0.382 0.846 0.538 CB 0.923 14 residues pruned to eliminate duplicates Z: 9 7.989 2.029 0.670 0.365 0.750 0.125 CB 1.285 9 residues pruned to eliminate duplicates Z: 8 6.258 1.927 0.507 0.400 0.714 0.286 N 1.267 8 residues pruned to eliminate duplicates Z: 20 11.489 2.132 0.372 0.421 0.789 0.421 CB 1.239 20 residues pruned to eliminate duplicates Z: 20 14.328 2.234 0.284 0.490 0.789 0.632 CB 1.467 20 residues pruned to eliminate duplicates Z: 24 14.852 2.194 0.461 0.446 0.739 0.435 CB 1.382 24 residues pruned to eliminate duplicates Z: 23 16.514 2.225 0.274 0.442 0.864 0.500 CB 1.527 23 residues pruned to eliminate duplicates Z: 26 19.230 2.183 0.366 0.486 0.880 0.480 CB 1.486 26 residues pruned to eliminate duplicates Z: 14 18.007 2.267 0.351 0.559 0.923 0.231 CB 1.667 15 residues pruned to eliminate duplicates Z: 7 15.082 2.242 0.663 0.488 1.000 0.500 N 1.671 7 residues pruned to eliminate duplicates Z: 26 17.441 2.166 0.338 0.470 0.800 0.440 CB 1.551 26 residues pruned to eliminate duplicates Z: 24 17.093 2.231 0.320 0.447 0.826 0.391 CB 1.548 24 residues pruned to eliminate duplicates Z: 26 13.405 2.111 0.429 0.437 0.680 0.440 CB 1.395 26 residues pruned to eliminate duplicates Z: 25 19.849 2.226 0.324 0.529 0.875 0.583 CB 1.526 25 residues pruned to eliminate duplicates Z: 25 20.698 2.253 0.326 0.522 0.917 0.542 CB 1.510 25 residues pruned to eliminate duplicates Z: 9 7.462 1.904 0.318 0.742 0.875 0.875 CB 0.967 9 residues pruned to eliminate duplicates Z: 25 21.293 2.253 0.411 0.525 0.875 0.625 CB 1.524 25 residues pruned to eliminate duplicates Z: 6 5.929 1.773 0.604 0.355 0.800 0.400 CA 1.363 6 residues pruned to eliminate duplicates Z: 24 22.271 2.238 0.481 0.496 0.957 0.565 CB 1.471 25 residues pruned to eliminate duplicates Z: 7 5.933 1.781 0.182 0.734 1.000 0.667 N 0.933 7 residues pruned to eliminate duplicates Z: 6 8.829 1.840 0.285 0.807 1.000 0.800 N 1.277 6 residues pruned to eliminate duplicates Z: 9 8.369 1.656 0.517 0.856 0.875 0.750 N 0.993 9 residues pruned to eliminate duplicates Z: 9 5.480 1.637 0.200 0.627 0.875 0.625 N 1.000 9 residues pruned to eliminate duplicates Z: 9 6.768 1.756 0.081 0.736 1.000 0.625 N 1.020 9 residues pruned to eliminate duplicates Z: 6 4.095 1.520 -0.081 0.763 1.000 0.200 N 1.038 6 residues pruned to eliminate duplicates Z: 11 10.704 1.654 0.533 0.692 1.000 0.700 N 1.120 11 residues pruned to eliminate duplicates Z: 12 8.361 1.637 0.368 0.668 0.818 0.364 CB 1.178 12 residues pruned to eliminate duplicates Z: 9 6.781 1.638 0.192 0.694 0.875 0.375 O 1.175 9 residues pruned to eliminate duplicates Z: 7 11.995 1.964 0.466 0.624 1.000 0.500 CB 1.513 6 residues pruned to eliminate duplicates Z: 7 11.609 1.790 0.450 0.720 1.000 0.667 CB 1.496 7 residues pruned to eliminate duplicates Z: 8 8.280 1.800 0.427 0.653 0.857 0.286 CB 1.233 8 residues pruned to eliminate duplicates Z: 10 8.485 1.636 0.494 0.730 0.889 0.444 CB 1.058 10 residues pruned to eliminate duplicates Z: 6 7.448 1.821 0.505 0.669 0.800 0.200 N 1.300 6 residues pruned to eliminate duplicates Z: 7 7.723 1.830 0.335 0.473 1.000 0.167 N 1.326 6 residues pruned to eliminate duplicates Z: 7 7.089 1.766 0.414 0.663 0.833 0.667 N 1.196 7 residues pruned to eliminate duplicates Z: 9 4.174 1.615 0.391 0.555 0.500 0.375 N 1.246 8 residues pruned to eliminate duplicates Z: 6 5.419 1.568 0.375 0.681 1.000 0.400 CB 0.952 5 residues pruned to eliminate duplicates Z: 8 6.837 1.840 0.275 0.342 0.857 0.286 N 1.526 8 residues pruned to eliminate duplicates Z: 11 8.613 1.729 0.296 0.673 0.900 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 13 12.524 1.775 0.408 0.736 0.917 0.750 CB 1.277 13 residues pruned to eliminate duplicates Z: 8 10.765 1.946 0.188 0.893 1.000 0.857 CB 1.264 8 residues pruned to eliminate duplicates Z: 11 10.515 1.872 0.444 0.631 0.900 0.800 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 13.506 1.836 0.421 0.858 1.000 0.750 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 8.769 1.995 0.678 0.684 0.857 0.714 CB 0.976 8 residues pruned to eliminate duplicates Z: 9 8.783 1.945 0.828 0.628 0.750 0.500 CB 1.032 9 residues pruned to eliminate duplicates Z: 14 8.161 1.779 0.702 0.461 0.846 0.615 CB 0.920 14 residues pruned to eliminate duplicates Z: 6 2.625 1.805 0.596 0.244 0.600 0.200 CB 0.912 5 residues pruned to eliminate duplicates Z: 8 8.897 1.780 0.299 0.625 1.000 0.857 O 1.293 12 residues pruned to eliminate duplicates Z: 8 13.578 1.890 0.629 0.518 1.000 0.857 CA 1.636 9 residues pruned to eliminate duplicates Z: 8 11.333 1.627 0.596 0.697 1.000 0.571 N 1.378 8 residues pruned to eliminate duplicates Z: 9 8.901 1.941 0.555 0.485 0.750 0.500 N 1.411 9 residues pruned to eliminate duplicates Z: 9 11.848 1.891 0.224 0.688 1.000 1.000 CA 1.525 8 residues pruned to eliminate duplicates Z: 13 17.899 1.941 0.249 0.830 1.000 0.667 CB 1.602 12 residues pruned to eliminate duplicates Z: 13 12.095 1.838 0.251 0.733 1.000 0.583 N 1.231 13 residues pruned to eliminate duplicates Z: 11 17.072 1.886 0.653 0.833 1.000 0.600 N 1.299 11 residues pruned to eliminate duplicates Z: 9 7.217 1.894 0.736 0.373 0.875 0.375 N 1.016 9 residues pruned to eliminate duplicates Z: 7 3.697 1.891 0.456 0.455 0.667 0.500 N 0.860 7 residues pruned to eliminate duplicates Z: 7 6.128 1.902 0.542 0.456 0.667 0.500 N 1.338 7 residues pruned to eliminate duplicates Z: 6 10.113 1.990 0.559 0.620 1.000 0.200 N 1.302 6 residues pruned to eliminate duplicates Z: 8 3.277 1.754 -0.097 0.260 0.714 0.000 O 1.441 Z: 7 4.605 1.647 0.483 0.467 0.667 0.500 N 1.195 8 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 21 D: 9 E: 6 F: 9 G: 6 H: 6 I: 12 J: 9 K: 11 L: 16 M: 13 N: 33 O: 23 P: 17 Q: 29 R: 24 S: 7 T: 13 U: 11 V: 24 W: 11 X: 10 Y: 12 Z: 15 Z: 7 CC for partial structure against native data = 19.54 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.560, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.701, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3348 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: 13 7.505 1.983 0.351 0.226 0.750 0.583 N 1.486 B: 13 19.153 2.088 0.870 0.817 0.917 0.833 CB 1.173 C: 9 7.079 1.982 0.335 0.260 0.875 0.500 CB 1.424 10 residues pruned to eliminate duplicates D: 19 24.946 2.048 0.545 0.788 0.944 0.833 CB 1.528 E: 11 8.150 2.066 0.414 0.450 1.000 0.800 CB 0.929 F: 7 8.279 1.960 0.153 0.602 0.833 0.667 CB 1.628 G: 23 24.564 1.870 0.471 0.924 1.000 0.955 CB 1.337 H: 6 11.214 2.004 0.467 0.746 1.000 0.600 N 1.369 I: 21 18.960 2.021 0.383 0.850 0.950 0.700 CB 1.183 20 residues pruned to eliminate duplicates J: 16 11.912 1.907 0.255 0.446 0.933 0.400 CB 1.455 10 residues pruned to eliminate duplicates K: 36 18.202 2.065 0.362 0.519 0.829 0.371 CB 1.296 22 residues pruned to eliminate duplicates L: 8 8.177 1.990 0.145 0.751 1.000 0.429 CB 1.084 8 residues pruned to eliminate duplicates M: 8 11.619 2.229 0.203 0.671 0.857 0.571 CB 1.631 8 residues pruned to eliminate duplicates N: 10 10.302 2.010 0.740 0.357 0.778 0.667 CB 1.473 12 residues pruned to eliminate duplicates O: 6 12.614 1.850 0.983 0.802 0.800 0.600 N 1.477 P: 8 6.752 1.854 0.009 0.726 1.000 0.571 CB 1.113 Q: 8 14.933 2.085 0.322 0.874 1.000 0.857 CB 1.491 R: 22 26.508 1.954 0.595 0.866 1.000 0.762 CB 1.359 19 residues pruned to eliminate duplicates S: 8 5.209 1.859 0.312 0.585 0.571 0.429 CB 1.301 T: 10 6.246 1.926 0.105 0.438 0.778 0.444 CB 1.340 9 residues pruned to eliminate duplicates U: 23 15.318 2.188 0.264 0.455 0.955 0.545 CB 1.296 23 residues pruned to eliminate duplicates V: 10 6.361 1.766 0.296 0.555 0.667 0.444 N 1.317 8 residues pruned to eliminate duplicates W: 17 18.569 1.825 0.684 0.865 0.875 0.750 CB 1.265 17 residues pruned to eliminate duplicates X: 6 12.821 1.884 0.473 0.866 1.000 1.000 CB 1.513 Y: 6 10.221 1.995 0.985 0.883 1.000 1.000 CB 0.835 6 residues pruned to eliminate duplicates Z: 21 22.251 1.975 0.329 0.843 0.950 0.800 CB 1.486 21 residues pruned to eliminate duplicates Z: 6 3.149 1.926 -0.193 0.641 0.800 0.400 CB 0.992 6 residues pruned to eliminate duplicates Z: 6 4.767 1.799 0.091 0.531 0.800 0.600 CB 1.316 Z: 13 14.032 1.827 0.287 0.805 0.917 0.833 CB 1.439 13 residues pruned to eliminate duplicates Z: 12 22.471 2.199 0.986 0.818 0.909 0.818 CB 1.295 13 residues pruned to eliminate duplicates Z: 9 11.456 1.725 0.293 0.802 1.000 0.875 N 1.394 9 residues pruned to eliminate duplicates Z: 11 6.720 1.820 0.441 0.801 0.900 0.600 CB 0.692 Z: 11 7.509 1.968 0.321 0.319 0.900 0.400 CB 1.240 9 residues pruned to eliminate duplicates Z: 23 22.977 1.855 0.508 0.870 0.955 0.818 CA 1.339 23 residues pruned to eliminate duplicates Z: 12 6.867 1.604 0.344 0.795 0.818 0.636 CB 0.907 Z: 9 6.408 1.941 0.204 0.582 0.750 0.625 CB 1.195 Z: 25 20.801 2.206 0.291 0.514 0.958 0.375 CB 1.534 24 residues pruned to eliminate duplicates Z: 18 19.464 2.058 0.560 0.488 0.941 0.647 CB 1.580 9 residues pruned to eliminate duplicates Z: 24 25.121 1.970 0.437 0.874 0.957 0.696 CB 1.408 23 residues pruned to eliminate duplicates Z: 6 4.548 1.787 0.674 0.513 0.600 0.400 CB 1.119 Z: 22 22.578 1.914 0.626 0.816 0.905 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 8 11.089 2.048 0.633 0.710 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 11.893 2.163 0.429 0.391 0.917 0.500 CB 1.359 12 residues pruned to eliminate duplicates Z: 14 14.276 2.095 0.411 0.472 0.923 0.538 CB 1.494 14 residues pruned to eliminate duplicates Z: 11 5.491 1.804 0.043 0.830 1.000 0.700 CB 0.694 4 residues pruned to eliminate duplicates Z: 13 25.148 1.967 0.655 0.850 1.000 0.833 CB 1.652 15 residues pruned to eliminate duplicates Z: 10 17.381 2.042 0.362 0.743 1.000 0.667 CA 1.675 10 residues pruned to eliminate duplicates Z: 6 9.476 2.028 0.353 0.752 1.000 0.600 N 1.234 6 residues pruned to eliminate duplicates Z: 18 13.556 1.994 0.516 0.372 0.824 0.471 CB 1.514 18 residues pruned to eliminate duplicates Z: 9 12.008 1.806 0.840 0.770 0.875 0.625 CB 1.150 8 residues pruned to eliminate duplicates Z: 20 17.769 1.796 0.427 0.875 0.947 0.842 CB 1.221 Z: 6 2.038 1.697 0.131 0.337 0.600 0.400 CB 0.946 Z: 6 2.671 1.602 0.155 0.650 0.600 0.400 CB 0.936 Z: 14 13.714 2.025 0.502 0.752 1.000 0.615 CB 0.999 14 residues pruned to eliminate duplicates Z: 10 6.908 2.093 0.330 0.333 0.889 0.333 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 4.925 1.759 -0.082 0.850 1.000 0.778 CB 0.753 Z: 6 5.292 1.840 0.851 0.297 0.800 0.400 N 1.090 Z: 23 14.049 1.893 0.282 0.403 0.909 0.455 CB 1.504 23 residues pruned to eliminate duplicates Z: 16 13.190 2.157 0.135 0.561 0.867 0.533 CB 1.512 16 residues pruned to eliminate duplicates Z: 7 2.527 1.381 0.805 0.218 0.500 0.500 N 1.152 Z: 11 10.791 2.245 0.266 0.522 0.900 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 7.158 1.612 0.054 0.777 1.000 0.667 CB 1.100 Z: 7 5.628 1.849 0.274 0.862 1.000 0.833 CB 0.716 Z: 21 20.710 1.749 0.489 0.880 0.950 0.600 CB 1.356 20 residues pruned to eliminate duplicates Z: 11 16.518 2.154 0.630 0.753 0.900 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 16 21.248 2.009 0.435 0.812 0.867 0.867 CB 1.674 16 residues pruned to eliminate duplicates Z: 11 8.469 2.214 0.517 0.451 0.700 0.300 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 3.320 1.546 0.400 0.385 0.556 0.222 CB 1.040 Z: 7 5.793 1.973 0.693 0.903 1.000 1.000 CB 0.504 Z: 17 23.688 2.022 0.525 0.879 1.000 0.812 CB 1.393 17 residues pruned to eliminate duplicates 6 1.662 1.340 0.862 0.567 0.600 0.400 CB 0.466 ? Z: 21 21.448 1.853 0.602 0.886 1.000 0.800 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 4.601 1.496 0.541 0.393 0.833 0.500 CB 1.095 Z: 17 17.081 1.783 0.592 0.827 1.000 0.625 CB 1.134 17 residues pruned to eliminate duplicates Z: 7 3.058 1.569 0.176 0.497 0.667 0.500 CB 1.018 Z: 6 3.229 1.743 0.087 0.499 0.800 0.800 CB 0.953 Z: 21 21.780 1.759 0.639 0.860 0.950 0.700 CB 1.307 21 residues pruned to eliminate duplicates Z: 6 7.414 1.839 0.354 0.642 0.800 0.400 CB 1.458 Z: 11 3.593 1.687 0.418 0.229 0.700 0.600 CB 0.930 Z: 10 7.263 1.883 0.199 0.833 1.000 0.667 CB 0.805 10 residues pruned to eliminate duplicates Z: 22 14.717 2.126 0.280 0.493 0.857 0.381 CB 1.387 22 residues pruned to eliminate duplicates Z: 6 6.485 1.681 0.696 0.597 0.800 0.400 C 1.160 Z: 6 4.496 1.756 0.013 0.742 0.800 0.600 N 1.138 Z: 15 16.329 2.285 0.248 0.600 0.929 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 7 9.193 2.070 0.306 0.819 1.000 0.833 CB 1.052 Z: 16 18.292 1.951 0.267 0.821 0.933 0.800 CB 1.549 Z: 11 5.262 1.678 -0.083 0.432 0.900 0.500 N 1.289 Z: 8 4.174 1.591 0.565 0.214 0.714 0.286 N 1.242 Z: 9 6.585 1.741 0.311 0.366 0.875 0.375 N 1.346 Z: 21 22.133 1.785 0.662 0.851 0.950 0.750 CB 1.299 20 residues pruned to eliminate duplicates Z: 6 13.229 2.091 0.459 0.892 1.000 1.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 10 10.562 1.697 0.484 0.786 0.778 0.778 CB 1.397 Z: 9 2.110 1.803 0.327 0.155 0.625 0.250 N 0.761 Z: 6 9.287 1.617 0.478 0.799 1.000 0.600 N 1.338 6 residues pruned to eliminate duplicates Z: 18 25.362 1.979 0.755 0.837 0.941 0.824 CA 1.408 18 residues pruned to eliminate duplicates Z: 6 4.491 1.657 0.053 0.553 1.000 0.600 N 1.093 6 1.652 1.783 0.601 0.256 0.600 0.200 CB 0.571 ? Z: 8 2.497 1.496 0.430 0.330 0.571 0.286 CB 0.930 8 residues pruned to eliminate duplicates Z: 11 13.551 1.927 0.256 0.795 1.000 0.700 CB 1.366 7 residues pruned to eliminate duplicates 6 0.826 1.190 0.089 0.275 0.800 0.400 CB 0.460 ? Z: 13 18.818 1.973 0.781 0.744 0.917 0.750 N 1.356 29 residues pruned to eliminate duplicates Z: 12 9.932 1.467 0.288 0.906 1.000 0.818 CB 1.128 Z: 12 5.694 1.611 0.129 0.444 0.909 0.455 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 7.109 1.694 0.308 0.725 0.833 0.667 CB 1.283 Z: 7 2.987 1.801 -0.262 0.487 1.000 0.500 CB 0.930 Z: 21 18.320 1.789 0.456 0.847 0.900 0.700 CB 1.297 21 residues pruned to eliminate duplicates Z: 7 2.678 1.666 0.197 0.270 0.833 0.333 N 0.854 Z: 6 2.772 1.421 0.394 0.496 0.800 0.600 O 0.786 Z: 6 5.000 1.974 0.404 0.807 1.000 0.600 CB 0.617 6 residues pruned to eliminate duplicates Z: 6 3.039 1.591 0.447 0.683 0.600 0.600 CB 0.832 Z: 9 5.562 1.795 0.234 0.780 1.000 0.875 CB 0.694 9 residues pruned to eliminate duplicates Z: 8 2.875 1.541 0.101 0.494 0.857 0.429 CB 0.752 8 residues pruned to eliminate duplicates Z: 7 5.337 1.566 1.062 0.471 0.833 0.500 N 0.834 9 residues pruned to eliminate duplicates Z: 19 13.874 1.728 0.498 0.854 0.778 0.611 CB 1.199 19 residues pruned to eliminate duplicates Z: 18 12.129 1.595 0.721 0.759 0.824 0.412 CB 1.033 18 residues pruned to eliminate duplicates Z: 21 6.768 1.765 0.225 0.261 0.800 0.250 CB 1.150 16 residues pruned to eliminate duplicates Z: 6 7.075 2.049 0.483 0.832 1.000 0.800 CB 0.782 6 residues pruned to eliminate duplicates Z: 6 4.087 2.017 -0.038 0.559 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 6.139 1.446 0.791 0.863 1.000 0.833 CB 0.710 7 residues pruned to eliminate duplicates Z: 17 24.664 2.121 0.579 0.819 0.938 0.688 CB 1.489 17 residues pruned to eliminate duplicates Z: 11 4.527 1.634 0.203 0.323 0.800 0.400 N 1.106 18 residues pruned to eliminate duplicates Z: 9 9.882 1.826 0.459 0.905 1.000 1.000 CB 0.934 9 residues pruned to eliminate duplicates Z: 13 12.404 1.724 0.722 0.692 0.833 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 9 2.950 1.535 0.426 0.231 0.750 0.375 N 0.869 Z: 11 4.798 1.655 1.122 0.475 0.600 0.500 CB 0.739 Z: 6 6.243 1.571 0.397 0.774 0.800 0.800 CA 1.247 6 residues pruned to eliminate duplicates 6 1.692 1.409 0.148 0.447 0.800 0.400 CB 0.618 ? Z: 10 11.407 1.632 0.649 0.855 1.000 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 13 10.681 1.989 0.402 0.555 0.750 0.417 N 1.398 13 residues pruned to eliminate duplicates 6 1.625 1.367 0.556 0.286 0.600 0.600 CB 0.725 ? Z: 8 3.065 1.872 0.324 0.265 0.571 0.286 N 1.069 Z: 6 2.338 1.214 0.312 0.487 1.000 0.600 CA 0.665 Z: 15 22.208 1.976 0.379 0.838 1.000 0.786 CB 1.628 15 residues pruned to eliminate duplicates Z: 7 2.672 1.433 0.898 0.405 0.667 0.500 CB 0.665 Z: 7 3.025 1.310 0.665 0.339 0.833 0.500 N 0.810 Z: 12 4.056 1.712 0.396 0.241 0.727 0.545 CB 0.949 12 residues pruned to eliminate duplicates Z: 8 5.826 1.831 -0.121 0.701 1.000 0.857 CB 1.140 8 residues pruned to eliminate duplicates Z: 8 2.747 1.693 0.317 0.697 0.857 0.429 CB 0.454 8 residues pruned to eliminate duplicates Z: 10 8.274 1.608 0.325 0.786 0.889 0.778 O 1.133 10 residues pruned to eliminate duplicates Z: 7 5.723 1.884 -0.100 0.652 1.000 0.500 CB 1.196 Z: 6 3.709 1.467 0.707 0.498 0.800 0.800 CB 0.829 Z: 6 7.242 1.686 0.830 0.512 0.800 0.600 C 1.297 Z: 18 15.462 1.771 0.491 0.807 0.941 0.765 CB 1.154 18 residues pruned to eliminate duplicates Z: 6 2.101 1.783 0.259 0.253 0.600 0.600 N 0.927 Z: 6 5.988 1.704 0.744 0.564 0.800 0.400 CB 1.059 Z: 10 4.732 1.758 0.133 0.397 0.778 0.333 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 4.751 1.731 -0.055 0.647 1.000 0.600 CB 1.133 Z: 9 5.275 1.631 0.622 0.464 0.625 0.625 CB 1.169 Z: 9 7.782 1.925 0.262 0.561 0.750 0.625 CB 1.423 6 residues pruned to eliminate duplicates 8 1.907 1.344 0.416 0.208 0.571 0.429 CA 0.937 ? Z: 7 8.253 1.627 0.302 0.865 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 7.395 2.120 0.332 0.458 0.900 0.600 CB 0.961 11 residues pruned to eliminate duplicates Z: 7 4.997 1.769 0.234 0.356 0.833 0.667 CB 1.310 Z: 6 10.634 2.006 0.229 0.656 1.000 0.400 CA 1.668 6 residues pruned to eliminate duplicates Z: 6 2.622 1.495 0.246 0.721 0.800 0.800 CB 0.645 Z: 10 5.898 1.680 0.660 0.341 0.667 0.333 N 1.257 Z: 8 9.148 1.972 0.723 0.333 0.714 0.286 CA 1.709 8 residues pruned to eliminate duplicates Z: 11 6.819 1.824 0.494 0.367 0.800 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 8 7.671 1.745 0.168 0.712 1.000 0.857 N 1.175 Z: 6 8.481 1.857 0.415 0.645 1.000 0.600 N 1.261 5 residues pruned to eliminate duplicates Z: 6 2.532 1.309 0.527 0.334 0.800 0.400 CB 0.849 Z: 7 4.300 1.661 0.264 0.247 0.833 0.167 CB 1.343 Z: 9 7.856 1.653 0.881 0.721 0.750 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 11 12.104 1.729 0.837 0.751 0.900 0.600 CB 1.070 22 residues pruned to eliminate duplicates Z: 7 4.398 1.454 0.552 0.687 0.833 0.667 CB 0.804 Z: 6 3.085 1.596 0.076 0.655 1.000 0.800 CB 0.695 Z: 8 4.262 1.634 0.202 0.579 0.857 0.714 CB 0.886 Z: 9 3.876 1.733 0.842 0.753 0.625 0.375 CB 0.548 9 residues pruned to eliminate duplicates Z: 6 12.822 1.973 0.535 0.763 1.000 0.600 CA 1.499 Z: 7 5.452 1.860 0.056 0.629 0.833 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 8 5.609 1.447 0.391 0.610 1.000 0.714 N 0.949 Z: 6 4.052 1.482 0.535 0.420 0.800 0.600 CB 1.083 Z: 6 3.491 2.203 -0.041 0.823 1.000 1.000 CB 0.559 Z: 6 7.655 1.896 0.459 0.605 1.000 0.400 CA 1.120 6 residues pruned to eliminate duplicates Z: 7 2.475 1.430 0.071 0.629 0.833 0.500 CB 0.701 Z: 10 11.994 1.735 0.452 0.834 0.889 0.889 CB 1.339 16 residues pruned to eliminate duplicates Z: 6 6.989 1.940 0.001 0.649 1.000 0.400 CA 1.401 6 residues pruned to eliminate duplicates Z: 6 7.733 1.730 0.332 0.550 1.000 0.400 N 1.430 8 residues pruned to eliminate duplicates Z: 7 2.571 1.649 -0.119 0.145 0.833 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 6.410 1.926 0.157 0.242 1.000 0.333 N 1.584 6 residues pruned to eliminate duplicates Z: 6 5.555 1.583 0.212 0.855 1.000 1.000 N 0.956 Z: 9 5.046 1.349 0.636 0.746 0.875 0.375 O 0.742 8 residues pruned to eliminate duplicates 6 1.772 1.560 -0.148 0.533 0.800 0.400 CB 0.721 ? Z: 9 5.774 1.733 0.317 0.410 0.875 0.375 CB 1.123 Z: 7 4.964 1.686 0.302 0.535 1.000 0.667 CB 0.892 5 residues pruned to eliminate duplicates Z: 9 5.083 1.661 0.216 0.352 0.875 0.375 O 1.194 8 residues pruned to eliminate duplicates Z: 22 24.631 1.869 0.562 0.877 1.000 0.810 CB 1.337 22 residues pruned to eliminate duplicates Z: 12 7.259 1.639 0.515 0.387 0.818 0.364 CB 1.215 Z: 10 4.056 1.538 0.478 0.331 0.667 0.556 CB 1.074 Z: 12 12.720 1.778 0.976 0.575 0.818 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 6 3.854 1.107 0.693 0.769 1.000 1.000 CB 0.725 6 1.570 1.370 0.204 0.285 0.600 0.400 CB 0.903 ? 6 1.436 1.291 -0.022 0.296 0.800 0.800 CB 0.799 ? Z: 7 4.233 1.847 0.206 0.870 1.000 1.000 CB 0.566 Z: 6 3.218 1.541 0.091 0.654 0.800 0.400 N 0.927 7 residues pruned to eliminate duplicates Z: 6 3.685 1.630 0.714 0.418 0.800 0.600 CB 0.803 Using tripeptides from previous cycle as seeds Z: 6 4.176 1.460 0.565 0.427 0.800 0.600 CB 1.101 5 residues pruned to eliminate duplicates Z: 21 19.381 1.762 0.465 0.868 1.000 0.750 CB 1.227 21 residues pruned to eliminate duplicates Z: 9 6.248 1.516 0.508 0.797 0.750 0.250 CB 0.994 9 residues pruned to eliminate duplicates Z: 20 18.645 1.807 0.467 0.849 0.947 0.789 CB 1.262 20 residues pruned to eliminate duplicates Z: 8 5.230 1.636 0.386 0.672 0.714 0.286 N 1.041 8 residues pruned to eliminate duplicates Z: 18 16.924 1.774 0.350 0.867 1.000 0.706 CB 1.254 18 residues pruned to eliminate duplicates Z: 19 15.772 1.730 0.612 0.723 0.833 0.667 CB 1.308 19 residues pruned to eliminate duplicates Z: 20 17.925 1.786 0.628 0.702 0.947 0.684 CB 1.243 20 residues pruned to eliminate duplicates Z: 19 14.649 1.752 0.503 0.702 0.944 0.778 CB 1.156 19 residues pruned to eliminate duplicates Z: 21 20.180 1.793 0.535 0.832 0.950 0.700 CB 1.295 21 residues pruned to eliminate duplicates Z: 19 14.848 1.706 0.664 0.764 0.833 0.667 N 1.170 19 residues pruned to eliminate duplicates Z: 24 16.754 1.716 0.513 0.755 0.870 0.609 CB 1.233 23 residues pruned to eliminate duplicates Z: 20 21.043 1.805 0.622 0.846 0.895 0.737 CB 1.369 20 residues pruned to eliminate duplicates Z: 19 16.542 1.784 0.581 0.689 0.944 0.667 CB 1.231 19 residues pruned to eliminate duplicates Z: 21 23.470 1.790 0.597 0.858 1.000 0.650 CB 1.352 22 residues pruned to eliminate duplicates Z: 20 19.690 1.796 0.517 0.858 1.000 0.737 CB 1.220 20 residues pruned to eliminate duplicates Z: 22 17.122 1.758 0.535 0.749 0.905 0.667 CB 1.226 22 residues pruned to eliminate duplicates Z: 13 14.190 1.880 0.507 0.776 0.833 0.833 CB 1.360 13 residues pruned to eliminate duplicates Z: 21 14.109 1.742 0.417 0.663 0.850 0.450 CB 1.293 20 residues pruned to eliminate duplicates Z: 18 19.003 1.820 0.565 0.832 0.882 0.588 CB 1.377 18 residues pruned to eliminate duplicates Z: 12 6.107 1.658 0.232 0.344 0.818 0.182 N 1.306 10 residues pruned to eliminate duplicates Z: 7 2.484 1.221 0.203 0.465 0.833 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 6 2.703 1.799 -0.082 0.220 0.800 0.000 O 1.271 6 residues pruned to eliminate duplicates Z: 13 7.262 1.706 0.432 0.378 0.833 0.083 CB 1.173 12 residues pruned to eliminate duplicates Z: 7 9.439 1.872 0.609 0.657 0.833 0.500 CA 1.327 6 residues pruned to eliminate duplicates Z: 8 5.233 1.776 0.569 0.643 0.571 0.429 CB 1.087 7 residues pruned to eliminate duplicates Z: 8 8.310 1.653 0.555 0.667 0.857 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 10.702 1.898 0.363 0.835 1.000 1.000 CB 1.385 7 residues pruned to eliminate duplicates Z: 6 3.608 1.533 0.370 0.345 0.800 0.400 O 1.137 6 residues pruned to eliminate duplicates Z: 9 8.504 1.895 0.266 0.573 0.875 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 12 5.942 1.770 0.175 0.464 0.818 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 4.649 1.785 0.146 0.388 0.750 0.417 CB 0.985 13 residues pruned to eliminate duplicates Z: 9 5.518 1.935 0.249 0.425 0.750 0.375 CB 1.163 9 residues pruned to eliminate duplicates Z: 11 4.001 1.730 0.122 0.388 0.700 0.300 CB 1.049 11 residues pruned to eliminate duplicates Z: 7 4.338 1.465 0.387 0.532 0.833 0.333 CB 1.014 Z: 9 6.770 1.495 0.195 0.717 0.875 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 15 5.276 1.541 0.020 0.492 0.929 0.571 CB 0.973 15 residues pruned to eliminate duplicates Z: 14 7.253 1.625 0.078 0.515 1.000 0.538 CB 1.132 14 residues pruned to eliminate duplicates Z: 9 7.690 1.621 0.225 0.642 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 6 4.137 1.635 0.140 0.464 0.800 0.400 O 1.286 6 residues pruned to eliminate duplicates Z: 13 6.451 1.615 0.119 0.564 0.917 0.500 CB 1.056 13 residues pruned to eliminate duplicates Z: 13 7.040 1.631 0.178 0.590 0.917 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 6 7.017 1.634 0.643 0.834 1.000 1.000 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 7.409 1.752 0.080 0.775 1.000 0.800 N 1.373 6 residues pruned to eliminate duplicates Z: 7 8.482 1.737 0.252 0.648 1.000 0.667 N 1.388 6 residues pruned to eliminate duplicates Z: 7 7.603 1.741 0.141 0.584 1.000 0.667 CB 1.442 7 residues pruned to eliminate duplicates Z: 9 7.281 1.670 0.440 0.484 1.000 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 9 6.500 1.715 0.162 0.501 1.000 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 9 7.611 1.756 0.354 0.451 1.000 0.375 CB 1.190 7 residues pruned to eliminate duplicates Z: 6 2.580 1.311 0.310 0.360 0.800 0.000 O 0.977 Z: 9 10.803 1.976 0.516 0.592 1.000 0.375 CB 1.168 16 residues pruned to eliminate duplicates Z: 7 11.028 1.821 0.921 0.551 1.000 0.667 CA 1.224 9 residues pruned to eliminate duplicates Z: 6 12.343 1.895 0.775 0.838 1.000 0.600 N 1.226 6 residues pruned to eliminate duplicates Z: 12 7.480 1.836 0.624 0.389 0.818 0.364 CB 1.040 12 residues pruned to eliminate duplicates Z: 12 11.918 1.898 0.747 0.453 0.909 0.091 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 16.726 1.936 1.109 0.864 0.857 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 9 12.560 1.593 1.092 0.780 1.000 0.750 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 3.368 1.290 0.096 0.650 1.000 0.500 CA 0.846 Z: 6 2.931 1.261 0.161 0.683 1.000 0.800 CA 0.756 6 residues pruned to eliminate duplicates Z: 11 4.938 1.447 0.421 0.621 0.700 0.500 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 5.547 1.355 0.232 0.645 1.000 0.857 CA 1.097 6 residues pruned to eliminate duplicates Z: 12 7.914 1.613 0.423 0.627 0.818 0.455 O 1.127 12 residues pruned to eliminate duplicates Z: 11 5.464 1.441 0.462 0.417 0.800 0.200 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 4.990 1.523 0.549 0.518 0.778 0.444 CB 0.890 10 residues pruned to eliminate duplicates Z: 9 8.216 1.572 0.422 0.619 1.000 0.250 CB 1.162 7 residues pruned to eliminate duplicates Z: 9 3.642 1.324 0.518 0.584 0.625 0.375 N 0.946 9 residues pruned to eliminate duplicates Z: 9 11.208 1.638 0.456 0.713 1.000 0.750 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 8.107 1.700 0.205 0.727 0.875 0.625 O 1.303 9 residues pruned to eliminate duplicates Z: 10 5.664 1.516 0.269 0.573 0.778 0.444 N 1.176 10 residues pruned to eliminate duplicates Z: 7 6.227 1.711 0.576 0.603 0.667 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 11 5.343 1.886 0.030 0.374 0.900 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 19 5.953 1.777 0.138 0.268 0.778 0.389 CB 1.162 20 residues pruned to eliminate duplicates Z: 6 6.549 1.733 0.418 0.440 1.000 0.800 CA 1.269 6 residues pruned to eliminate duplicates Z: 8 5.792 2.024 0.340 0.329 0.857 0.429 N 1.136 8 residues pruned to eliminate duplicates Z: 24 12.820 1.944 0.285 0.397 0.870 0.304 CB 1.372 24 residues pruned to eliminate duplicates Z: 23 13.895 1.939 0.522 0.409 0.818 0.455 CB 1.349 23 residues pruned to eliminate duplicates Z: 19 11.591 1.976 0.482 0.332 0.778 0.500 CB 1.441 19 residues pruned to eliminate duplicates Z: 28 15.013 1.938 0.432 0.358 0.889 0.593 CB 1.365 28 residues pruned to eliminate duplicates Z: 26 15.047 1.959 0.517 0.448 0.800 0.560 CB 1.335 26 residues pruned to eliminate duplicates Z: 6 9.935 2.048 0.765 0.623 1.000 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 24 17.345 1.941 0.483 0.494 0.913 0.522 CB 1.385 24 residues pruned to eliminate duplicates Z: 10 11.256 1.998 0.317 0.691 0.889 0.778 CB 1.347 10 residues pruned to eliminate duplicates Z: 16 12.670 2.003 0.210 0.589 0.867 0.400 CB 1.429 16 residues pruned to eliminate duplicates Z: 25 17.665 1.985 0.469 0.493 0.875 0.625 CB 1.422 26 residues pruned to eliminate duplicates Z: 6 3.260 1.434 0.346 0.362 1.000 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 23 16.141 1.984 0.412 0.512 0.818 0.500 CB 1.483 23 residues pruned to eliminate duplicates Z: 20 10.363 2.015 0.302 0.400 0.789 0.632 CB 1.275 20 residues pruned to eliminate duplicates Z: 6 8.338 2.058 0.248 0.446 1.000 0.400 CB 1.535 6 residues pruned to eliminate duplicates Z: 7 6.282 1.673 0.319 0.666 0.833 0.500 CB 1.197 6 residues pruned to eliminate duplicates Z: 14 10.676 1.599 0.767 0.640 0.923 0.769 CB 0.996 12 residues pruned to eliminate duplicates Z: 19 10.700 1.706 0.431 0.766 1.000 0.778 CB 0.817 15 residues pruned to eliminate duplicates Z: 11 10.557 1.833 0.386 0.819 1.000 1.000 CB 0.997 11 residues pruned to eliminate duplicates Z: 6 4.712 2.050 0.143 0.485 0.800 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 6.740 1.941 0.124 0.720 1.000 0.333 N 1.034 7 residues pruned to eliminate duplicates Z: 7 6.580 1.973 0.453 0.771 1.000 0.333 CB 0.737 7 residues pruned to eliminate duplicates Z: 9 5.248 1.945 0.470 0.713 0.875 0.250 CB 0.611 9 residues pruned to eliminate duplicates Z: 8 7.069 1.906 0.373 0.725 0.857 0.429 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 5.022 1.965 0.723 0.746 0.800 0.400 CB 0.665 Z: 7 5.751 1.752 0.256 0.718 1.000 0.333 CB 0.876 7 residues pruned to eliminate duplicates Z: 15 7.252 1.810 0.286 0.772 0.857 0.357 CB 0.764 21 residues pruned to eliminate duplicates Z: 14 8.691 1.798 0.392 0.598 0.846 0.385 N 1.037 14 residues pruned to eliminate duplicates Z: 7 7.060 1.599 0.455 0.651 1.000 0.333 N 1.077 7 residues pruned to eliminate duplicates Z: 8 8.635 1.972 0.441 0.736 0.857 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 9.455 1.966 0.589 0.845 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 5.961 1.904 0.193 0.838 1.000 0.714 CB 0.741 8 residues pruned to eliminate duplicates Z: 19 13.367 1.944 0.364 0.541 0.833 0.389 CB 1.370 17 residues pruned to eliminate duplicates Z: 17 10.040 1.894 0.179 0.653 0.812 0.562 CB 1.201 17 residues pruned to eliminate duplicates Z: 16 10.295 1.934 0.413 0.647 0.800 0.400 CB 1.061 16 residues pruned to eliminate duplicates Z: 10 7.234 1.927 0.108 0.522 0.778 0.222 O 1.420 10 residues pruned to eliminate duplicates Z: 9 6.155 1.998 -0.095 0.558 0.750 0.250 O 1.517 9 residues pruned to eliminate duplicates Z: 16 9.000 1.925 0.470 0.569 0.800 0.467 CB 0.960 16 residues pruned to eliminate duplicates Z: 12 6.266 1.953 0.147 0.345 0.727 0.273 CB 1.373 12 residues pruned to eliminate duplicates Z: 17 9.340 1.922 0.255 0.546 0.812 0.375 CB 1.139 18 residues pruned to eliminate duplicates Z: 8 8.454 1.970 0.134 0.654 0.857 0.571 CB 1.446 8 residues pruned to eliminate duplicates Z: 18 9.143 1.894 0.440 0.526 0.765 0.471 CB 1.036 18 residues pruned to eliminate duplicates Z: 11 8.336 1.907 0.173 0.488 0.900 0.100 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 16.174 2.031 0.261 0.735 1.000 0.917 CA 1.477 13 residues pruned to eliminate duplicates Z: 14 15.526 1.990 0.438 0.608 0.923 0.692 N 1.472 14 residues pruned to eliminate duplicates Z: 8 12.452 1.885 0.993 0.455 0.857 0.429 N 1.530 10 residues pruned to eliminate duplicates Z: 10 9.235 1.880 0.618 0.456 0.778 0.333 N 1.361 10 residues pruned to eliminate duplicates Z: 16 21.267 1.990 0.477 0.713 1.000 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 19 17.029 1.903 0.430 0.586 0.944 0.556 N 1.438 19 residues pruned to eliminate duplicates Z: 12 23.408 2.103 0.668 0.898 1.000 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 17.060 1.939 0.423 0.720 1.000 0.500 N 1.463 13 residues pruned to eliminate duplicates Z: 17 15.326 1.969 0.543 0.590 0.812 0.438 CB 1.424 17 residues pruned to eliminate duplicates Z: 15 15.605 2.012 0.501 0.637 0.929 0.357 CB 1.308 15 residues pruned to eliminate duplicates Z: 16 19.388 1.836 0.664 0.853 0.867 0.600 CA 1.397 16 residues pruned to eliminate duplicates Z: 20 19.275 2.019 0.606 0.703 0.842 0.579 CB 1.345 29 residues pruned to eliminate duplicates Z: 19 25.373 2.034 0.612 0.770 0.944 0.667 CB 1.521 19 residues pruned to eliminate duplicates Z: 19 25.507 2.039 0.541 0.808 1.000 0.611 CB 1.463 19 residues pruned to eliminate duplicates Z: 19 28.097 2.079 0.846 0.741 0.944 0.500 CB 1.473 19 residues pruned to eliminate duplicates Z: 7 6.012 1.816 0.702 0.369 0.833 0.500 CA 1.097 7 residues pruned to eliminate duplicates Z: 9 6.460 1.554 0.786 0.613 0.875 0.375 N 0.845 9 residues pruned to eliminate duplicates Z: 16 14.869 1.770 0.864 0.572 0.867 0.600 CB 1.253 20 residues pruned to eliminate duplicates Z: 8 20.619 1.937 1.168 0.865 1.000 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 16 12.609 1.769 0.938 0.584 0.800 0.600 CB 1.094 16 residues pruned to eliminate duplicates Z: 11 5.850 1.716 0.519 0.426 0.700 0.700 CB 1.095 11 residues pruned to eliminate duplicates Z: 23 27.961 1.949 0.862 0.854 0.955 0.727 CB 1.271 23 residues pruned to eliminate duplicates Z: 9 4.157 1.436 0.458 0.535 0.875 0.625 N 0.775 9 residues pruned to eliminate duplicates Z: 28 14.171 1.784 0.659 0.495 0.741 0.556 N 1.251 27 residues pruned to eliminate duplicates Z: 6 3.008 1.328 0.504 0.416 0.800 0.800 N 0.919 7 residues pruned to eliminate duplicates Z: 6 4.626 1.372 0.672 0.802 0.800 0.800 O 0.866 5 residues pruned to eliminate duplicates Z: 21 24.564 2.015 0.254 0.917 1.000 0.950 CB 1.534 21 residues pruned to eliminate duplicates Z: 19 21.017 2.050 0.425 0.702 1.000 0.667 CB 1.411 19 residues pruned to eliminate duplicates Z: 12 13.945 2.088 0.658 0.672 0.909 0.727 CB 1.140 Z: 21 24.740 1.975 0.590 0.837 1.000 0.850 CB 1.318 33 residues pruned to eliminate duplicates Z: 19 23.388 2.037 0.437 0.772 0.944 0.889 CB 1.568 19 residues pruned to eliminate duplicates Z: 15 13.468 1.934 0.641 0.555 0.857 0.714 CB 1.254 Z: 21 29.974 2.045 0.574 0.871 1.000 0.800 CB 1.519 57 residues pruned to eliminate duplicates Z: 12 11.569 1.992 0.865 0.392 0.727 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 15 22.367 2.076 0.648 0.723 0.857 0.643 N 1.667 15 residues pruned to eliminate duplicates Z: 14 19.915 2.042 0.471 0.827 0.923 0.769 N 1.502 14 residues pruned to eliminate duplicates Z: 15 21.800 1.991 0.752 0.754 0.929 0.643 N 1.435 15 residues pruned to eliminate duplicates Z: 20 28.897 2.037 0.676 0.805 0.947 0.789 CB 1.571 20 residues pruned to eliminate duplicates Z: 16 24.042 1.977 0.717 0.715 0.933 0.667 CB 1.613 16 residues pruned to eliminate duplicates Z: 18 24.836 2.033 0.859 0.790 0.882 0.706 N 1.400 18 residues pruned to eliminate duplicates Z: 20 27.198 2.091 0.546 0.845 0.947 0.684 CB 1.515 20 residues pruned to eliminate duplicates Z: 15 23.642 2.002 0.580 0.778 0.929 0.571 CB 1.683 15 residues pruned to eliminate duplicates Z: 18 25.042 2.022 0.665 0.802 0.941 0.529 N 1.472 19 residues pruned to eliminate duplicates Z: 22 33.730 2.011 0.681 0.858 1.000 0.810 CB 1.603 22 residues pruned to eliminate duplicates Z: 18 21.111 1.903 0.572 0.836 0.824 0.647 N 1.556 18 residues pruned to eliminate duplicates Z: 20 28.019 2.002 0.675 0.780 0.947 0.684 N 1.581 19 residues pruned to eliminate duplicates Z: 17 22.423 1.945 0.636 0.809 0.938 0.688 N 1.436 17 residues pruned to eliminate duplicates Z: 16 14.324 2.006 0.639 0.678 0.800 0.333 N 1.194 16 residues pruned to eliminate duplicates Z: 6 16.266 2.050 0.464 0.875 1.000 0.800 CB 1.764 7 residues pruned to eliminate duplicates Z: 6 12.081 2.054 0.660 0.718 1.000 1.000 CB 1.301 5 residues pruned to eliminate duplicates Z: 6 13.742 2.070 0.857 0.701 1.000 0.800 CB 1.331 6 residues pruned to eliminate duplicates Z: 6 16.113 2.145 0.754 0.665 1.000 0.400 CB 1.643 6 residues pruned to eliminate duplicates Z: 10 10.171 1.972 0.470 0.587 0.889 0.333 CB 1.210 10 residues pruned to eliminate duplicates Z: 18 19.092 1.998 0.838 0.617 0.824 0.529 CB 1.371 18 residues pruned to eliminate duplicates Z: 11 15.376 2.045 0.776 0.713 0.800 0.500 CB 1.379 11 residues pruned to eliminate duplicates Z: 10 12.524 1.961 0.872 0.724 0.889 0.556 CB 1.045 10 residues pruned to eliminate duplicates Z: 12 6.474 1.776 0.860 0.260 0.727 0.273 CA 1.069 12 residues pruned to eliminate duplicates Z: 13 28.352 2.213 1.010 0.807 1.000 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 13 28.706 2.076 1.113 0.871 1.000 0.833 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 22.829 2.015 0.957 0.848 1.000 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 14 16.440 2.064 0.689 0.674 0.769 0.615 CB 1.448 14 residues pruned to eliminate duplicates Z: 16 25.092 2.104 0.982 0.737 0.867 0.600 CB 1.449 16 residues pruned to eliminate duplicates Z: 8 13.169 2.278 0.521 0.827 1.000 0.714 CB 1.083 8 residues pruned to eliminate duplicates Z: 14 8.507 2.066 0.385 0.350 0.769 0.308 CB 1.261 14 residues pruned to eliminate duplicates Z: 11 5.000 2.159 0.072 0.382 0.800 0.500 CB 0.968 11 residues pruned to eliminate duplicates Z: 9 6.190 2.281 0.231 0.365 0.875 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 12 5.751 2.079 0.311 0.266 0.818 0.364 CB 1.015 12 residues pruned to eliminate duplicates Z: 12 6.225 2.166 0.176 0.251 0.818 0.273 CB 1.199 12 residues pruned to eliminate duplicates Z: 10 8.127 2.220 0.444 0.363 0.778 0.333 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 10.831 2.124 0.508 0.448 0.800 0.500 CB 1.410 12 residues pruned to eliminate duplicates Z: 6 6.453 2.115 0.068 0.611 0.800 0.400 CB 1.437 Z: 7 9.533 2.153 0.291 0.638 0.833 0.333 CB 1.477 6 residues pruned to eliminate duplicates Z: 10 8.308 1.830 0.406 0.731 0.778 0.556 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 11.134 1.975 0.275 0.617 0.889 0.444 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 9.832 2.107 0.205 0.707 0.750 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 24 22.890 2.260 0.462 0.501 0.957 0.522 CB 1.508 10 residues pruned to eliminate duplicates Z: 13 14.197 2.221 0.310 0.563 1.000 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 25 20.940 2.258 0.382 0.510 0.875 0.500 CB 1.549 25 residues pruned to eliminate duplicates Z: 29 16.848 2.035 0.264 0.499 0.893 0.607 CB 1.387 27 residues pruned to eliminate duplicates Z: 7 10.955 1.910 0.670 0.769 1.000 0.500 N 1.104 7 residues pruned to eliminate duplicates Z: 18 14.922 2.271 0.247 0.450 0.882 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 25 18.533 2.228 0.350 0.494 0.833 0.458 CB 1.518 25 residues pruned to eliminate duplicates Z: 26 18.044 2.228 0.182 0.515 0.880 0.400 CB 1.534 26 residues pruned to eliminate duplicates Z: 8 12.487 2.112 0.422 0.616 1.000 0.429 N 1.408 8 residues pruned to eliminate duplicates Z: 21 17.155 2.240 0.182 0.541 0.950 0.450 CB 1.466 21 residues pruned to eliminate duplicates Z: 24 13.247 2.189 0.296 0.436 0.783 0.478 CB 1.329 24 residues pruned to eliminate duplicates Z: 24 19.718 2.255 0.230 0.508 0.913 0.478 CB 1.611 24 residues pruned to eliminate duplicates Z: 24 20.400 2.248 0.310 0.487 0.957 0.652 CB 1.530 24 residues pruned to eliminate duplicates Z: 26 20.514 2.193 0.273 0.524 0.960 0.440 CB 1.494 26 residues pruned to eliminate duplicates Z: 29 16.489 2.058 0.380 0.451 0.893 0.429 CB 1.293 25 residues pruned to eliminate duplicates Z: 7 6.474 1.703 0.815 0.273 0.833 0.500 CA 1.327 7 residues pruned to eliminate duplicates Z: 9 4.788 1.651 0.217 0.447 0.750 0.625 N 1.186 6 residues pruned to eliminate duplicates Z: 10 9.160 1.669 0.371 0.826 1.000 0.889 N 1.007 10 residues pruned to eliminate duplicates Z: 11 7.962 1.681 0.020 0.790 1.000 0.900 N 1.138 13 residues pruned to eliminate duplicates Z: 11 8.899 1.713 0.322 0.803 0.900 0.400 N 1.060 11 residues pruned to eliminate duplicates Z: 11 6.902 1.570 0.175 0.682 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 9 6.169 1.759 0.128 0.668 1.000 0.375 N 0.942 9 residues pruned to eliminate duplicates Z: 10 7.163 1.636 0.266 0.502 0.889 0.111 CB 1.294 10 residues pruned to eliminate duplicates Z: 14 6.075 1.592 0.664 0.326 0.769 0.308 N 1.001 14 residues pruned to eliminate duplicates Z: 9 8.893 1.827 0.113 0.635 1.000 0.375 CB 1.362 6 residues pruned to eliminate duplicates Z: 7 8.123 1.795 0.264 0.812 1.000 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 8 8.819 1.842 0.269 0.682 0.857 0.286 CB 1.408 8 residues pruned to eliminate duplicates Z: 8 10.189 1.820 0.591 0.522 0.857 0.000 CB 1.520 8 residues pruned to eliminate duplicates Z: 9 10.011 1.832 0.492 0.705 0.875 0.375 CB 1.229 9 residues pruned to eliminate duplicates Z: 10 7.366 1.758 0.147 0.563 1.000 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 9.770 1.775 0.314 0.665 0.889 0.444 CB 1.348 10 residues pruned to eliminate duplicates Z: 11 8.416 1.642 0.404 0.662 0.800 0.300 CB 1.241 11 residues pruned to eliminate duplicates Z: 14 6.196 1.648 0.328 0.344 0.846 0.385 CB 1.100 Z: 14 12.064 1.610 0.676 0.833 0.923 0.769 CB 1.008 24 residues pruned to eliminate duplicates Z: 8 6.367 1.709 0.289 0.732 0.857 0.571 CA 1.035 8 residues pruned to eliminate duplicates Z: 6 3.466 1.857 0.113 0.476 1.000 0.600 CB 0.768 6 residues pruned to eliminate duplicates Z: 8 5.421 1.800 0.320 0.493 0.857 0.429 CB 1.014 8 residues pruned to eliminate duplicates Z: 12 8.183 1.761 0.511 0.720 0.909 0.727 CB 0.836 12 residues pruned to eliminate duplicates Z: 13 11.849 1.750 0.734 0.675 0.917 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 9 9.380 1.776 0.793 0.664 0.750 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 13.208 2.034 0.708 0.769 0.833 0.667 CB 1.467 7 residues pruned to eliminate duplicates Z: 10 6.395 1.631 0.541 0.508 0.889 0.333 CB 0.947 10 residues pruned to eliminate duplicates Z: 7 2.951 1.321 0.378 0.360 0.667 0.500 CA 1.155 Z: 9 9.862 1.832 0.180 0.614 1.000 0.750 CB 1.447 19 residues pruned to eliminate duplicates Z: 8 9.713 1.840 0.228 0.602 1.000 0.714 O 1.473 9 residues pruned to eliminate duplicates Z: 6 6.941 1.842 0.587 0.741 0.600 0.600 N 1.427 6 residues pruned to eliminate duplicates Z: 8 6.096 1.854 0.148 0.367 0.857 0.429 CB 1.457 8 residues pruned to eliminate duplicates Z: 11 12.604 2.091 -0.055 0.743 1.000 0.900 CB 1.622 11 residues pruned to eliminate duplicates Z: 13 9.969 1.917 0.080 0.590 0.917 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 13 13.969 2.013 0.077 0.765 1.000 0.667 CB 1.471 13 residues pruned to eliminate duplicates Z: 11 14.011 2.127 0.038 0.750 1.000 0.600 CB 1.606 11 residues pruned to eliminate duplicates Z: 8 7.198 1.771 0.436 0.496 1.000 0.429 O 1.075 8 residues pruned to eliminate duplicates Z: 7 9.458 1.998 0.338 0.539 1.000 0.500 CB 1.390 7 residues pruned to eliminate duplicates Z: 12 16.901 2.005 0.398 0.819 1.000 0.545 CB 1.378 12 residues pruned to eliminate duplicates Z: 7 7.016 1.890 0.391 0.671 0.833 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 3.138 1.614 0.220 0.513 0.600 0.600 CB 1.173 Z: 6 5.091 1.653 0.314 0.733 0.800 0.600 N 1.062 5 residues pruned to eliminate duplicates Z: 7 5.607 1.640 0.290 0.454 0.833 0.500 CB 1.361 6 residues pruned to eliminate duplicates Z: 10 8.019 1.645 0.568 0.615 0.778 0.333 N 1.194 8 residues pruned to eliminate duplicates 387 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 15 E: 7 F: 23 G: 7 H: 7 I: 7 J: 8 K: 9 L: 13 M: 13 N: 14 O: 33 P: 19 Q: 18 R: 30 S: 24 T: 7 U: 13 V: 12 W: 30 X: 11 Y: 9 Z: 14 Z: 14 Z: 10 CC for partial structure against native data = 20.22 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.568, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3312 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 670 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 4.906 1.795 0.339 0.188 0.600 0.400 CB 1.564 B: 17 20.595 2.014 0.222 0.890 0.875 0.750 N 1.719 C: 19 28.118 2.024 0.555 0.890 1.000 1.000 CB 1.514 17 residues pruned to eliminate duplicates D: 20 15.948 2.185 0.251 0.468 0.895 0.368 CB 1.545 E: 11 12.054 1.945 0.596 0.458 0.900 0.600 N 1.425 11 residues pruned to eliminate duplicates F: 6 10.535 2.086 0.425 0.851 1.000 0.800 CB 1.173 G: 12 15.103 1.942 0.293 0.788 0.909 0.818 N 1.549 12 residues pruned to eliminate duplicates H: 11 12.220 1.949 0.221 0.869 1.000 0.900 CB 1.187 I: 22 19.694 1.868 0.293 0.855 0.952 0.762 CB 1.379 23 residues pruned to eliminate duplicates J: 6 2.412 1.580 -0.209 0.475 0.800 0.600 CB 1.106 K: 26 16.990 2.119 0.158 0.520 0.960 0.480 CB 1.414 25 residues pruned to eliminate duplicates L: 8 8.147 1.817 0.440 0.671 0.857 0.429 CB 1.173 M: 9 17.771 2.017 0.824 0.896 1.000 0.875 CB 1.223 N: 10 12.608 2.138 0.927 0.806 0.778 0.778 CB 1.005 O: 6 7.161 2.068 0.953 0.764 0.800 0.600 CB 0.784 6 residues pruned to eliminate duplicates P: 16 18.763 2.025 0.247 0.896 0.933 0.867 CB 1.473 16 residues pruned to eliminate duplicates Q: 12 21.364 2.097 0.989 0.833 0.909 0.636 CB 1.274 10 residues pruned to eliminate duplicates R: 6 4.181 1.847 0.235 0.542 0.600 0.400 CB 1.311 S: 14 13.451 1.927 0.675 0.825 0.923 0.692 CB 0.946 14 residues pruned to eliminate duplicates T: 11 13.297 1.901 0.477 0.857 0.900 0.700 CB 1.226 9 residues pruned to eliminate duplicates U: 6 4.577 2.037 0.172 0.385 0.800 0.400 CB 1.212 5 residues pruned to eliminate duplicates V: 9 13.187 2.155 0.347 0.749 0.875 0.750 CB 1.469 7 residues pruned to eliminate duplicates W: 7 6.132 1.572 0.433 0.783 0.667 0.500 O 1.299 X: 27 14.012 1.920 0.346 0.447 0.769 0.346 CB 1.459 12 residues pruned to eliminate duplicates Y: 12 9.330 2.152 0.225 0.384 0.818 0.545 CB 1.476 Z: 10 13.929 1.991 0.269 0.753 1.000 0.778 CB 1.467 10 residues pruned to eliminate duplicates Z: 6 4.592 1.834 0.095 0.299 0.800 0.600 CB 1.598 5 residues pruned to eliminate duplicates Z: 7 9.245 1.969 0.599 0.550 0.833 0.500 CA 1.371 Z: 14 14.752 1.979 0.970 0.713 0.923 0.385 CB 0.937 13 residues pruned to eliminate duplicates Z: 6 6.530 2.024 0.046 0.767 0.800 0.400 N 1.360 6 residues pruned to eliminate duplicates Z: 9 5.573 1.811 0.208 0.557 0.625 0.250 CB 1.363 6 residues pruned to eliminate duplicates Z: 12 6.740 1.943 0.003 0.486 0.818 0.636 CB 1.293 8 residues pruned to eliminate duplicates Z: 10 14.051 1.921 0.330 0.756 1.000 0.556 CB 1.459 Z: 21 16.717 1.750 0.397 0.775 0.950 0.500 CB 1.263 Z: 22 18.853 1.760 0.551 0.846 0.952 0.571 CB 1.176 21 residues pruned to eliminate duplicates Z: 6 2.941 1.650 0.033 0.754 0.800 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 10 14.358 1.980 0.264 0.854 1.000 0.889 N 1.413 Z: 8 13.889 2.278 0.361 0.725 0.857 0.571 CB 1.612 8 residues pruned to eliminate duplicates Z: 6 6.169 1.885 0.441 0.457 0.800 0.600 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 15.318 1.887 0.647 0.853 0.889 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 12 10.422 1.691 0.744 0.834 1.000 0.636 CB 0.799 Z: 22 17.332 1.720 0.341 0.851 1.000 0.714 CB 1.213 22 residues pruned to eliminate duplicates Z: 11 10.903 1.629 0.445 0.834 1.000 0.800 CB 1.098 Z: 10 6.903 1.662 -0.019 0.757 1.000 0.444 CB 1.122 Z: 6 6.995 1.378 0.976 0.811 0.800 0.800 N 1.096 Z: 8 5.411 1.845 0.326 0.375 0.714 0.429 O 1.337 Z: 25 12.993 2.161 0.215 0.450 0.833 0.417 CB 1.276 25 residues pruned to eliminate duplicates Z: 7 2.465 1.608 0.534 0.722 0.833 0.500 CB 0.401 7 residues pruned to eliminate duplicates Z: 24 17.123 2.020 0.273 0.527 0.870 0.565 CB 1.556 27 residues pruned to eliminate duplicates Z: 11 5.515 2.093 0.184 0.365 0.700 0.600 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 5.439 1.685 0.539 0.643 0.889 0.556 CB 0.688 Z: 12 15.407 1.791 0.363 0.903 1.000 0.909 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 15.350 2.001 0.343 0.662 0.917 0.667 CB 1.548 13 residues pruned to eliminate duplicates Z: 10 4.116 1.613 0.364 0.498 0.667 0.556 CB 0.938 Z: 6 2.662 1.625 0.400 0.445 0.800 0.400 CB 0.692 6 residues pruned to eliminate duplicates Z: 12 21.171 2.058 1.023 0.805 0.909 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 6.403 1.791 0.731 0.695 1.000 0.600 CB 0.773 Z: 13 16.042 1.841 0.401 0.805 1.000 0.667 CB 1.376 14 residues pruned to eliminate duplicates Z: 11 12.774 1.627 0.832 0.837 1.000 0.600 CA 1.014 11 residues pruned to eliminate duplicates Z: 7 7.941 1.745 0.374 0.689 1.000 0.833 N 1.137 7 residues pruned to eliminate duplicates Z: 7 16.584 2.089 0.882 0.852 0.833 0.833 CB 1.528 6 residues pruned to eliminate duplicates Z: 10 7.814 2.010 0.299 0.525 0.778 0.556 N 1.252 10 residues pruned to eliminate duplicates Z: 8 3.281 1.541 0.886 0.280 0.571 0.429 CB 0.957 Z: 10 9.449 1.607 0.316 0.786 0.889 0.667 N 1.302 6 residues pruned to eliminate duplicates Z: 10 9.147 1.633 0.787 0.781 0.889 0.778 CB 0.918 Z: 9 10.049 1.775 0.541 0.873 1.000 0.625 CB 0.946 9 residues pruned to eliminate duplicates 7 1.577 1.180 0.252 0.467 0.833 0.667 N 0.540 ? Z: 8 5.465 1.631 0.371 0.373 1.000 0.857 CB 1.057 Z: 9 9.624 1.586 0.676 0.640 0.875 0.625 N 1.283 9 residues pruned to eliminate duplicates Z: 11 12.084 1.874 0.408 0.815 0.900 0.700 N 1.223 10 residues pruned to eliminate duplicates Z: 22 23.361 1.884 0.637 0.818 0.952 0.524 CB 1.316 22 residues pruned to eliminate duplicates Z: 12 4.844 1.951 0.280 0.374 0.636 0.364 CB 1.051 12 residues pruned to eliminate duplicates Z: 6 3.575 1.565 0.216 0.832 1.000 0.800 CB 0.631 Z: 8 6.856 1.940 0.143 0.551 0.714 0.429 CB 1.558 Z: 17 13.056 1.925 0.247 0.588 0.875 0.562 CB 1.429 15 residues pruned to eliminate duplicates Z: 7 3.941 1.555 0.535 0.341 0.833 0.500 N 0.962 7 residues pruned to eliminate duplicates Z: 8 15.597 1.697 0.885 0.823 1.000 0.571 CB 1.394 10 residues pruned to eliminate duplicates Z: 20 25.920 1.961 0.744 0.842 0.895 0.684 CB 1.448 20 residues pruned to eliminate duplicates Z: 7 2.363 1.719 -0.095 0.504 0.667 0.500 CB 0.926 Z: 10 8.691 1.749 0.302 0.722 0.889 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 6 2.535 1.555 -0.047 0.581 0.800 0.600 CB 0.885 4 residues pruned to eliminate duplicates Z: 6 9.316 2.103 0.247 0.641 1.000 0.600 CA 1.392 8 residues pruned to eliminate duplicates Z: 14 6.274 1.754 0.221 0.360 0.923 0.692 CB 1.023 Z: 8 11.079 1.965 0.309 0.698 0.857 0.857 N 1.586 8 residues pruned to eliminate duplicates Z: 7 4.112 1.514 0.348 0.306 0.833 0.500 CB 1.225 Z: 6 2.848 1.818 -0.155 0.810 1.000 0.800 CB 0.633 5 residues pruned to eliminate duplicates Z: 7 3.486 1.776 -0.191 0.433 0.833 0.667 CB 1.273 Z: 7 5.100 1.526 0.588 0.700 0.667 0.500 N 1.074 Z: 15 20.132 1.917 0.415 0.836 1.000 0.714 CA 1.485 15 residues pruned to eliminate duplicates Z: 9 3.168 1.591 0.475 0.321 0.625 0.375 CB 0.931 Z: 8 3.059 1.499 0.811 0.207 0.714 0.714 CB 0.843 Z: 7 2.186 1.366 0.080 0.591 0.833 0.500 CB 0.665 Z: 9 3.790 1.795 0.289 0.279 0.625 0.375 CB 1.190 Z: 9 3.634 1.571 0.257 0.345 0.625 0.250 C 1.232 Z: 14 6.836 1.647 0.332 0.458 0.846 0.308 CB 1.066 Z: 6 3.958 1.384 0.263 0.568 1.000 0.200 CB 0.948 13 residues pruned to eliminate duplicates Z: 7 3.528 1.559 0.514 0.270 0.667 0.500 CB 1.189 Z: 6 4.987 1.232 1.058 0.696 1.000 0.800 CB 0.735 6 residues pruned to eliminate duplicates Z: 7 5.344 1.688 0.363 0.384 1.000 0.333 N 1.073 9 residues pruned to eliminate duplicates Z: 7 7.992 1.436 0.628 0.785 1.000 0.833 N 1.086 Z: 9 4.792 1.660 0.129 0.603 0.750 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 21 20.620 1.925 0.165 0.873 1.000 0.900 CB 1.497 21 residues pruned to eliminate duplicates Z: 21 15.949 1.694 0.374 0.857 0.950 0.750 CB 1.189 21 residues pruned to eliminate duplicates Z: 19 13.290 1.774 0.406 0.809 0.833 0.667 CB 1.152 19 residues pruned to eliminate duplicates Z: 6 2.288 1.551 0.123 0.566 0.800 0.400 N 0.689 Z: 21 17.197 1.772 0.444 0.835 0.900 0.500 CB 1.251 21 residues pruned to eliminate duplicates Z: 7 3.280 1.879 0.167 0.382 0.833 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 8 13.707 1.835 0.727 0.900 1.000 1.000 CA 1.168 8 residues pruned to eliminate duplicates Z: 6 3.111 1.511 0.339 0.508 0.600 0.600 N 1.137 4 residues pruned to eliminate duplicates Z: 28 14.852 2.016 0.221 0.440 0.889 0.444 CB 1.390 28 residues pruned to eliminate duplicates Z: 9 9.591 1.846 0.430 0.707 0.750 0.625 CB 1.420 9 residues pruned to eliminate duplicates Z: 12 14.964 1.685 0.952 0.760 0.909 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 7 7.224 1.958 0.362 0.744 0.833 0.667 CB 1.067 Z: 9 2.654 1.576 0.231 0.351 0.750 0.375 CB 0.758 Z: 6 3.737 1.588 0.412 0.587 1.000 0.400 CB 0.686 Z: 12 7.151 1.614 0.206 0.447 0.909 0.455 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 8.546 1.859 -0.009 0.760 1.000 0.500 CB 1.504 7 residues pruned to eliminate duplicates Z: 9 7.045 1.606 0.485 0.508 0.875 0.500 N 1.184 Z: 10 2.844 1.635 -0.054 0.384 0.778 0.556 CB 0.892 7 residues pruned to eliminate duplicates Z: 7 8.765 1.872 0.069 0.775 1.000 0.833 N 1.403 Z: 7 2.499 1.457 0.070 0.546 0.833 0.500 N 0.751 Z: 7 11.716 2.055 0.274 0.858 1.000 1.000 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 7.890 1.783 0.211 0.774 1.000 0.833 CB 1.171 5 residues pruned to eliminate duplicates Z: 6 2.587 1.643 0.584 0.292 0.600 0.400 CB 0.935 Z: 7 3.342 1.378 0.337 0.393 0.833 0.500 CB 0.995 Z: 17 19.575 1.830 0.508 0.871 1.000 0.562 CB 1.293 28 residues pruned to eliminate duplicates Z: 11 5.037 1.528 0.376 0.365 0.800 0.300 CB 1.096 Z: 7 4.199 1.625 0.167 0.587 1.000 0.500 CB 0.831 Z: 6 5.777 1.891 0.368 0.814 0.800 0.600 CB 0.950 Z: 11 5.328 1.363 0.195 0.727 0.900 0.600 CB 0.936 Z: 23 25.148 1.862 0.587 0.909 0.955 0.864 CB 1.350 28 residues pruned to eliminate duplicates Z: 6 4.889 1.899 -0.213 0.848 0.800 0.600 CA 1.357 6 residues pruned to eliminate duplicates Z: 12 6.797 1.788 0.404 0.814 0.909 0.727 CB 0.684 12 residues pruned to eliminate duplicates Z: 6 5.894 1.527 0.325 0.789 1.000 1.000 CA 1.010 Z: 14 15.615 1.812 0.976 0.751 0.769 0.462 CB 1.257 14 residues pruned to eliminate duplicates Z: 6 2.776 1.239 0.603 0.625 0.800 0.800 CB 0.694 Z: 19 20.901 1.764 0.567 0.850 1.000 0.667 CB 1.321 20 residues pruned to eliminate duplicates Z: 11 3.919 1.605 0.202 0.325 0.700 0.400 CB 1.112 Z: 9 2.952 1.641 0.458 0.380 0.500 0.375 CB 0.991 Z: 6 4.272 2.078 0.522 0.620 0.400 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 10 3.469 1.598 0.372 0.302 0.667 0.556 N 0.986 Z: 7 5.113 1.799 0.297 0.432 1.000 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 7 2.522 1.398 0.711 0.244 0.833 0.667 CB 0.695 6 residues pruned to eliminate duplicates Z: 20 16.823 1.765 0.558 0.803 0.842 0.579 CB 1.279 19 residues pruned to eliminate duplicates Z: 13 4.609 1.749 0.374 0.336 0.583 0.333 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 8.234 1.792 0.572 0.668 0.857 0.714 CB 1.103 Z: 16 9.071 1.831 0.410 0.314 0.800 0.400 CB 1.393 27 residues pruned to eliminate duplicates Z: 6 3.155 1.636 0.284 0.381 0.600 0.200 N 1.271 Z: 6 9.341 2.015 0.177 0.847 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 29 12.454 1.849 0.280 0.411 0.786 0.429 N 1.389 29 residues pruned to eliminate duplicates Z: 7 2.589 1.774 0.611 0.484 0.667 0.333 CB 0.564 Z: 8 5.730 1.589 0.385 0.201 1.000 0.429 O 1.403 Z: 8 7.618 1.850 0.661 0.612 0.714 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 11 7.344 1.846 0.124 0.549 0.800 0.600 CB 1.333 7 residues pruned to eliminate duplicates Z: 6 3.934 1.620 0.162 0.405 0.800 0.600 CB 1.290 Z: 6 6.816 1.783 0.466 0.713 1.000 1.000 N 0.961 Z: 29 11.267 2.006 0.040 0.406 0.857 0.393 CB 1.314 29 residues pruned to eliminate duplicates Z: 7 2.006 1.744 0.237 0.318 0.500 0.333 CB 0.928 Z: 14 9.805 1.733 0.504 0.485 0.923 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 6 6.102 1.790 0.139 0.721 1.000 0.800 N 1.096 Z: 14 4.978 1.692 0.286 0.330 0.769 0.231 CB 0.994 9 residues pruned to eliminate duplicates Z: 13 4.850 1.593 0.554 0.404 0.750 0.250 CB 0.834 Z: 8 2.816 1.389 0.362 0.211 0.714 0.571 N 1.108 Z: 12 21.963 2.062 0.455 0.888 1.000 0.818 CB 1.590 12 residues pruned to eliminate duplicates Z: 6 2.224 1.387 0.501 0.192 0.800 0.600 N 0.863 Z: 21 10.585 1.781 0.282 0.396 0.900 0.400 N 1.285 21 residues pruned to eliminate duplicates Z: 6 2.458 1.246 0.486 0.499 1.000 0.600 CB 0.594 Z: 7 13.397 2.036 0.619 0.596 1.000 0.667 CB 1.514 Z: 9 6.919 1.876 0.445 0.731 0.875 0.625 CB 0.837 Z: 10 4.507 1.453 0.399 0.481 0.778 0.444 CA 0.969 Z: 9 4.539 1.755 0.149 0.668 0.625 0.500 N 1.090 10 residues pruned to eliminate duplicates Z: 8 2.507 1.791 0.248 0.260 0.714 0.429 CB 0.780 8 residues pruned to eliminate duplicates 6 0.926 1.167 0.485 0.397 0.600 0.400 CB 0.444 ? Z: 6 5.829 1.531 0.214 0.613 1.000 0.600 N 1.260 Z: 10 2.714 1.569 0.133 0.231 0.778 0.333 CB 0.896 Z: 6 5.338 1.510 0.395 0.742 0.800 0.600 C 1.141 Z: 7 15.725 2.033 0.701 0.850 1.000 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 6 2.688 1.259 0.489 0.295 0.800 0.400 CB 1.008 Z: 6 5.091 1.457 0.755 0.650 1.000 0.400 CB 0.774 Z: 6 5.080 1.554 0.535 0.818 1.000 0.600 CB 0.723 Z: 8 5.028 1.664 0.308 0.780 0.857 0.571 CB 0.796 Z: 8 11.111 1.769 0.797 0.879 1.000 0.714 CB 0.958 16 residues pruned to eliminate duplicates Z: 7 3.333 1.512 0.700 0.380 0.667 0.500 CB 0.902 Z: 9 4.311 1.526 0.225 0.457 0.875 0.625 CB 0.974 Z: 11 3.759 1.552 0.000 0.527 0.900 0.600 N 0.829 6 1.776 1.672 0.464 0.486 0.600 0.400 CB 0.548 ? Z: 10 3.365 1.648 0.366 0.398 0.667 0.444 CB 0.832 Z: 8 3.590 1.555 0.223 0.483 0.714 0.286 CB 1.016 Z: 7 2.419 1.213 0.409 0.346 0.833 0.333 CB 0.820 Z: 7 4.787 1.716 0.069 0.477 0.833 0.333 N 1.307 Z: 7 6.403 1.540 0.454 0.708 0.833 0.500 N 1.160 7 residues pruned to eliminate duplicates Z: 7 7.269 1.770 0.287 0.829 1.000 0.667 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 3.887 1.469 0.243 0.455 0.833 0.500 CB 1.092 Z: 14 8.139 1.821 -0.073 0.691 1.000 0.615 CB 1.123 15 residues pruned to eliminate duplicates Z: 6 2.117 1.556 0.203 0.428 0.600 0.200 CB 0.908 Using tripeptides from previous cycle as seeds Z: 7 2.460 1.278 0.371 0.306 0.833 0.333 CB 0.854 Z: 7 3.785 1.260 0.635 0.498 0.833 0.667 CB 0.902 Z: 6 4.480 1.491 0.257 0.370 1.000 0.600 O 1.229 Z: 7 3.129 1.380 0.150 0.423 0.833 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 6.810 1.509 0.447 0.696 1.000 0.667 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 9.309 1.528 0.600 0.871 1.000 0.857 O 1.050 8 residues pruned to eliminate duplicates Z: 8 8.827 1.591 0.535 0.755 1.000 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 21 15.771 1.712 0.377 0.807 0.950 0.400 CB 1.205 21 residues pruned to eliminate duplicates Z: 21 10.753 1.718 0.126 0.675 0.850 0.350 CB 1.244 21 residues pruned to eliminate duplicates Z: 21 12.736 1.712 0.364 0.643 0.850 0.500 CB 1.255 21 residues pruned to eliminate duplicates Z: 23 16.155 1.740 0.285 0.768 0.955 0.727 CB 1.273 23 residues pruned to eliminate duplicates Z: 20 17.106 1.787 0.459 0.816 0.895 0.684 CB 1.278 20 residues pruned to eliminate duplicates Z: 22 19.513 1.756 0.501 0.804 1.000 0.714 CB 1.239 22 residues pruned to eliminate duplicates Z: 16 14.112 1.782 0.461 0.770 0.867 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 17 13.935 1.784 0.497 0.679 0.812 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 22 19.896 1.761 0.523 0.851 1.000 0.714 CB 1.198 21 residues pruned to eliminate duplicates Z: 21 20.940 1.782 0.646 0.842 0.950 0.550 CB 1.252 21 residues pruned to eliminate duplicates Z: 21 14.650 1.686 0.452 0.670 0.950 0.650 CB 1.204 21 residues pruned to eliminate duplicates Z: 19 11.801 1.721 0.337 0.662 0.889 0.444 CB 1.170 19 residues pruned to eliminate duplicates Z: 22 15.184 1.688 0.499 0.791 1.000 0.571 CB 1.015 22 residues pruned to eliminate duplicates Z: 17 13.592 1.752 0.379 0.638 1.000 0.500 CB 1.237 17 residues pruned to eliminate duplicates Z: 20 16.228 1.756 0.469 0.696 0.895 0.579 CB 1.349 20 residues pruned to eliminate duplicates Z: 18 12.101 1.729 0.414 0.636 0.941 0.588 CB 1.122 18 residues pruned to eliminate duplicates Z: 20 14.585 1.765 0.573 0.595 0.842 0.263 CB 1.307 20 residues pruned to eliminate duplicates Z: 16 14.859 1.777 0.679 0.712 0.933 0.467 CB 1.136 16 residues pruned to eliminate duplicates Z: 21 19.211 1.781 0.521 0.804 0.950 0.600 CB 1.280 21 residues pruned to eliminate duplicates Z: 6 3.584 1.769 0.206 0.277 0.800 0.400 CB 1.209 Z: 7 3.168 1.784 0.311 0.346 0.500 0.000 CB 1.308 4 residues pruned to eliminate duplicates Z: 16 5.734 1.536 0.387 0.265 0.800 0.333 O 1.135 15 residues pruned to eliminate duplicates Z: 7 10.172 1.988 0.243 0.761 0.833 0.667 CB 1.599 7 residues pruned to eliminate duplicates Z: 10 7.688 1.911 0.145 0.586 1.000 0.556 CB 1.078 6 residues pruned to eliminate duplicates Z: 7 5.125 1.989 -0.056 0.744 0.833 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 9 9.986 1.862 0.465 0.568 0.875 0.625 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 12.172 1.787 0.550 0.787 1.000 0.286 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 3.935 1.627 -0.186 0.807 0.833 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 7 4.026 1.544 -0.080 0.648 1.000 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 14 6.899 1.347 0.095 0.827 1.000 0.769 CB 0.977 16 residues pruned to eliminate duplicates Z: 8 4.661 1.460 0.233 0.761 1.000 0.857 CB 0.776 8 residues pruned to eliminate duplicates Z: 8 2.842 1.523 0.337 0.392 0.714 0.714 CB 0.827 8 residues pruned to eliminate duplicates Z: 8 2.609 1.605 0.308 0.453 0.714 0.571 CB 0.690 8 residues pruned to eliminate duplicates Z: 8 6.097 1.574 0.205 0.560 1.000 0.286 CB 1.147 Z: 7 8.718 1.641 0.477 0.686 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 4.477 1.631 0.391 0.501 1.000 0.200 CB 0.882 6 residues pruned to eliminate duplicates Z: 9 5.759 1.521 0.295 0.475 1.000 0.250 N 1.060 9 residues pruned to eliminate duplicates Z: 12 3.015 1.660 0.228 0.076 0.727 0.091 CB 1.064 10 residues pruned to eliminate duplicates Z: 6 2.125 1.473 0.346 0.110 0.800 0.400 N 0.983 Z: 6 2.913 1.319 0.692 0.518 0.600 0.400 CB 0.956 5 residues pruned to eliminate duplicates Z: 11 10.523 1.708 0.809 0.457 0.900 0.300 N 1.250 10 residues pruned to eliminate duplicates Z: 7 19.353 2.040 1.018 0.819 1.000 0.667 CB 1.455 8 residues pruned to eliminate duplicates Z: 7 13.575 1.895 0.809 0.773 0.833 0.667 N 1.524 7 residues pruned to eliminate duplicates Z: 8 8.548 1.893 0.812 0.715 0.857 0.429 CB 0.905 14 residues pruned to eliminate duplicates Z: 8 14.461 1.843 0.877 0.849 1.000 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 10.307 1.854 0.501 0.511 0.900 0.500 CB 1.287 12 residues pruned to eliminate duplicates Z: 8 17.671 1.985 0.863 0.876 0.857 0.429 CA 1.532 8 residues pruned to eliminate duplicates Z: 11 5.325 1.461 0.485 0.659 0.700 0.400 CB 0.956 4 residues pruned to eliminate duplicates Z: 12 6.046 1.407 0.514 0.701 0.818 0.545 N 0.871 10 residues pruned to eliminate duplicates Z: 9 3.121 1.283 0.254 0.570 0.750 0.375 N 0.855 9 residues pruned to eliminate duplicates Z: 12 4.423 1.460 0.287 0.528 0.818 0.364 N 0.843 12 residues pruned to eliminate duplicates Z: 19 4.333 1.551 0.518 0.331 0.556 0.167 CB 0.940 19 residues pruned to eliminate duplicates Z: 15 5.586 1.603 0.295 0.281 0.857 0.357 CB 1.074 12 residues pruned to eliminate duplicates Z: 12 7.555 1.640 0.391 0.717 0.818 0.455 CB 1.003 12 residues pruned to eliminate duplicates Z: 17 6.178 1.478 0.528 0.333 0.812 0.250 CB 1.009 17 residues pruned to eliminate duplicates Z: 11 10.715 1.651 0.468 0.549 1.000 0.300 CB 1.333 13 residues pruned to eliminate duplicates Z: 7 5.293 1.728 0.152 0.764 0.833 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 11 6.485 1.664 0.180 0.597 0.800 0.500 CB 1.190 Z: 10 9.784 1.686 0.234 0.768 1.000 0.778 CB 1.237 11 residues pruned to eliminate duplicates Z: 6 9.158 1.776 0.361 0.765 1.000 0.800 CB 1.339 20 residues pruned to eliminate duplicates Z: 8 7.165 1.670 0.199 0.760 0.857 0.714 O 1.252 8 residues pruned to eliminate duplicates Z: 8 3.829 1.692 0.217 0.462 0.571 0.286 CB 1.279 8 residues pruned to eliminate duplicates Z: 10 8.971 1.622 0.355 0.628 1.000 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 7 2.744 1.939 -0.102 0.163 0.833 0.333 CB 1.163 5 residues pruned to eliminate duplicates Z: 6 4.012 1.545 0.325 0.526 1.000 0.400 CB 0.855 6 residues pruned to eliminate duplicates Z: 11 6.062 1.814 0.250 0.313 0.800 0.600 CB 1.300 11 residues pruned to eliminate duplicates Z: 7 3.952 1.765 -0.015 0.320 0.833 0.167 CB 1.359 7 residues pruned to eliminate duplicates Z: 9 6.929 1.728 0.540 0.417 0.875 0.375 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 6.792 1.788 0.521 0.344 0.857 0.286 N 1.305 8 residues pruned to eliminate duplicates Z: 14 11.601 1.917 0.499 0.287 0.923 0.231 N 1.542 14 residues pruned to eliminate duplicates Z: 9 5.748 1.815 0.395 0.326 0.750 0.375 CB 1.295 9 residues pruned to eliminate duplicates Z: 18 5.090 1.794 0.105 0.249 0.647 0.294 CB 1.286 18 residues pruned to eliminate duplicates Z: 25 16.656 1.948 0.303 0.466 0.833 0.542 CB 1.665 25 residues pruned to eliminate duplicates Z: 8 8.814 2.021 0.511 0.342 0.857 0.429 CA 1.511 8 residues pruned to eliminate duplicates Z: 14 6.371 1.967 0.288 0.285 0.615 0.462 N 1.443 14 residues pruned to eliminate duplicates Z: 8 8.649 2.043 0.128 0.452 1.000 0.429 N 1.490 8 residues pruned to eliminate duplicates Z: 18 14.254 2.005 0.378 0.443 0.941 0.588 CB 1.409 18 residues pruned to eliminate duplicates Z: 13 15.180 2.184 0.456 0.446 0.917 0.750 CB 1.589 13 residues pruned to eliminate duplicates Z: 17 16.505 2.105 0.276 0.550 1.000 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 16 19.657 2.117 0.414 0.613 1.000 0.733 CB 1.523 16 residues pruned to eliminate duplicates Z: 14 22.182 2.170 0.559 0.605 1.000 0.615 CB 1.646 14 residues pruned to eliminate duplicates Z: 11 11.654 1.969 0.374 0.682 0.900 0.700 CA 1.281 11 residues pruned to eliminate duplicates Z: 22 13.607 2.021 0.172 0.486 0.857 0.667 CB 1.484 22 residues pruned to eliminate duplicates Z: 13 15.962 2.147 0.349 0.491 1.000 0.667 CB 1.606 13 residues pruned to eliminate duplicates Z: 18 15.498 2.078 0.379 0.434 0.824 0.529 CB 1.705 18 residues pruned to eliminate duplicates Z: 23 14.729 1.987 0.202 0.521 0.864 0.591 CB 1.491 23 residues pruned to eliminate duplicates Z: 6 3.919 1.984 -0.123 0.611 0.800 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 7 4.249 1.860 0.155 0.416 0.833 0.333 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 8.456 1.970 0.148 0.549 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 19 19.759 2.070 0.255 0.656 1.000 0.778 CB 1.551 20 residues pruned to eliminate duplicates Z: 6 3.348 1.754 0.257 0.785 1.000 0.800 CB 0.529 Z: 7 5.520 1.672 0.400 0.694 0.667 0.333 CB 1.209 20 residues pruned to eliminate duplicates Z: 8 6.947 1.770 0.382 0.664 0.857 0.429 N 1.075 8 residues pruned to eliminate duplicates Z: 11 7.312 1.736 0.092 0.632 1.000 0.700 CB 1.078 Z: 13 11.276 1.705 0.483 0.754 1.000 0.583 CB 1.026 17 residues pruned to eliminate duplicates Z: 7 2.898 1.827 0.229 0.326 1.000 0.500 CB 0.638 7 residues pruned to eliminate duplicates Z: 7 4.091 1.928 -0.121 0.438 1.000 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 10 4.966 1.721 0.093 0.416 0.778 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 5.200 1.889 0.086 0.693 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 11 8.622 1.706 0.618 0.693 0.900 0.700 CB 0.921 10 residues pruned to eliminate duplicates Z: 7 5.964 1.888 0.275 0.735 1.000 0.833 CB 0.819 7 residues pruned to eliminate duplicates Z: 7 3.873 1.667 0.445 0.617 1.000 0.833 CB 0.588 Z: 6 7.156 1.826 0.542 0.721 1.000 0.800 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 5.780 1.654 0.565 0.771 1.000 0.500 CB 0.717 7 residues pruned to eliminate duplicates Z: 13 6.056 1.595 0.625 0.421 0.750 0.500 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 7.158 1.471 0.927 0.777 0.833 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 9 9.095 1.940 0.806 0.650 0.750 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 6.127 1.821 0.568 0.764 0.800 0.800 CB 0.949 6 residues pruned to eliminate duplicates Z: 8 7.117 1.982 0.291 0.535 0.714 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 8 8.613 1.952 0.380 0.785 0.857 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 16 7.970 1.775 0.395 0.525 0.733 0.333 CB 1.106 9 residues pruned to eliminate duplicates Z: 7 8.840 2.049 0.518 0.742 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 16 10.147 1.932 0.345 0.656 0.800 0.467 CB 1.090 16 residues pruned to eliminate duplicates Z: 16 12.956 1.966 0.243 0.632 0.867 0.600 CB 1.395 23 residues pruned to eliminate duplicates Z: 11 7.716 1.701 0.278 0.519 0.800 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 7 4.669 1.943 0.274 0.635 0.500 0.333 O 1.356 7 residues pruned to eliminate duplicates Z: 14 6.696 1.830 0.153 0.374 0.846 0.308 N 1.189 14 residues pruned to eliminate duplicates Z: 17 8.082 1.940 0.329 0.570 0.625 0.375 CB 1.172 17 residues pruned to eliminate duplicates Z: 12 7.985 1.859 0.126 0.498 0.818 0.273 N 1.408 12 residues pruned to eliminate duplicates Z: 17 10.558 1.946 0.278 0.608 0.812 0.375 CB 1.179 17 residues pruned to eliminate duplicates Z: 7 4.967 1.692 0.204 0.469 0.833 0.333 N 1.233 5 residues pruned to eliminate duplicates Z: 9 11.207 2.035 0.409 0.542 0.875 0.375 CB 1.516 9 residues pruned to eliminate duplicates Z: 11 7.638 1.760 0.522 0.414 0.800 0.500 N 1.234 11 residues pruned to eliminate duplicates Z: 16 14.603 1.955 0.443 0.678 0.867 0.667 CB 1.309 16 residues pruned to eliminate duplicates Z: 12 15.366 1.974 0.336 0.630 1.000 0.909 CA 1.554 12 residues pruned to eliminate duplicates Z: 13 10.340 1.815 0.447 0.576 0.833 0.667 CB 1.268 13 residues pruned to eliminate duplicates Z: 13 10.610 2.005 0.060 0.641 0.917 0.750 CB 1.378 13 residues pruned to eliminate duplicates Z: 10 13.476 1.980 0.610 0.672 0.889 0.889 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 13.361 1.908 0.483 0.610 0.900 0.800 CB 1.495 11 residues pruned to eliminate duplicates Z: 13 18.364 2.070 0.410 0.727 1.000 0.833 CB 1.480 12 residues pruned to eliminate duplicates Z: 15 20.705 1.900 0.537 0.813 1.000 0.643 N 1.442 15 residues pruned to eliminate duplicates Z: 18 15.311 1.894 0.523 0.635 0.882 0.588 CB 1.286 18 residues pruned to eliminate duplicates Z: 14 19.254 1.903 0.663 0.867 1.000 0.769 CB 1.235 14 residues pruned to eliminate duplicates Z: 13 10.936 1.701 0.415 0.771 0.833 0.833 CB 1.238 13 residues pruned to eliminate duplicates Z: 23 22.214 1.878 0.619 0.842 1.000 0.818 CB 1.161 23 residues pruned to eliminate duplicates Z: 16 10.376 1.799 0.641 0.532 0.800 0.600 CB 1.098 16 residues pruned to eliminate duplicates Z: 27 18.630 1.848 0.609 0.631 0.808 0.577 CB 1.345 27 residues pruned to eliminate duplicates Z: 10 13.451 1.735 0.826 0.834 1.000 0.667 CA 1.061 10 residues pruned to eliminate duplicates Z: 9 13.225 1.787 1.027 0.811 0.875 0.375 N 1.125 9 residues pruned to eliminate duplicates Z: 9 16.951 1.850 0.887 0.892 1.000 0.750 N 1.233 9 residues pruned to eliminate duplicates Z: 24 14.864 1.790 0.588 0.650 0.783 0.565 CB 1.212 19 residues pruned to eliminate duplicates Z: 11 8.693 1.573 1.076 0.620 0.700 0.400 CB 1.074 11 residues pruned to eliminate duplicates Z: 22 18.031 1.862 0.788 0.525 0.810 0.619 CB 1.425 22 residues pruned to eliminate duplicates Z: 6 6.175 1.462 0.763 0.633 0.800 0.600 N 1.182 4 residues pruned to eliminate duplicates Z: 20 21.351 1.942 0.168 0.820 1.000 0.789 N 1.637 20 residues pruned to eliminate duplicates Z: 14 23.553 2.013 0.527 0.781 1.000 0.692 N 1.659 13 residues pruned to eliminate duplicates Z: 19 25.281 1.929 0.497 0.908 0.944 0.833 CB 1.552 19 residues pruned to eliminate duplicates Z: 13 17.188 2.011 0.687 0.735 0.917 0.667 CB 1.292 12 residues pruned to eliminate duplicates Z: 16 24.418 2.022 0.520 0.848 1.000 0.867 N 1.522 16 residues pruned to eliminate duplicates Z: 12 22.148 2.066 0.641 0.794 1.000 0.727 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 27.449 2.091 0.360 0.888 1.000 0.867 CB 1.795 16 residues pruned to eliminate duplicates Z: 12 12.514 1.938 0.613 0.530 0.818 0.364 CB 1.432 12 residues pruned to eliminate duplicates Z: 16 18.848 1.992 0.492 0.817 0.933 0.800 N 1.332 16 residues pruned to eliminate duplicates Z: 11 12.066 1.889 0.518 0.544 0.800 0.400 N 1.593 11 residues pruned to eliminate duplicates Z: 16 11.556 1.878 0.452 0.502 0.800 0.533 N 1.366 16 residues pruned to eliminate duplicates Z: 11 11.934 1.895 0.578 0.681 0.800 0.800 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 12.004 1.951 0.925 0.469 0.750 0.625 N 1.554 9 residues pruned to eliminate duplicates Z: 8 6.327 1.879 0.465 0.521 0.714 0.571 N 1.191 8 residues pruned to eliminate duplicates Z: 10 12.376 1.916 0.831 0.440 0.889 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 11 11.840 1.839 0.623 0.613 0.900 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 11 17.383 1.872 0.907 0.704 0.900 0.700 N 1.421 11 residues pruned to eliminate duplicates Z: 12 15.833 1.850 0.949 0.652 0.818 0.545 N 1.404 12 residues pruned to eliminate duplicates Z: 21 35.306 1.985 0.873 0.862 1.000 0.700 N 1.560 23 residues pruned to eliminate duplicates Z: 23 33.394 1.931 0.791 0.899 0.955 0.727 N 1.541 22 residues pruned to eliminate duplicates Z: 20 30.655 1.929 0.720 0.911 1.000 0.579 N 1.503 20 residues pruned to eliminate duplicates Z: 6 12.488 1.911 0.383 0.881 1.000 0.800 N 1.530 13 residues pruned to eliminate duplicates Z: 6 12.218 1.899 0.429 0.831 1.000 0.600 N 1.513 6 residues pruned to eliminate duplicates Z: 6 9.461 2.111 0.472 0.605 0.800 0.400 CB 1.539 6 residues pruned to eliminate duplicates Z: 9 7.602 1.845 0.486 0.503 0.750 0.625 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 10.729 2.001 0.812 0.689 1.000 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 11 15.273 2.002 0.763 0.845 0.900 0.700 CB 1.130 11 residues pruned to eliminate duplicates Z: 13 21.080 2.091 0.819 0.735 0.917 0.583 CB 1.413 14 residues pruned to eliminate duplicates Z: 10 14.054 2.002 0.963 0.476 0.889 0.667 N 1.374 19 residues pruned to eliminate duplicates Z: 11 28.264 2.220 1.078 0.820 1.000 0.500 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 22.187 2.151 1.134 0.798 0.818 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 20.350 2.173 0.780 0.813 0.818 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 13 18.509 2.161 0.949 0.674 0.833 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 14 21.170 2.070 1.138 0.671 0.769 0.538 CB 1.473 14 residues pruned to eliminate duplicates Z: 12 26.427 2.164 1.213 0.878 0.909 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 18.431 2.099 0.811 0.814 0.833 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 10 8.178 1.910 1.110 0.502 0.889 0.222 CB 0.760 10 residues pruned to eliminate duplicates Z: 13 9.415 2.149 0.530 0.365 0.750 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 6 3.876 1.496 0.670 0.309 0.800 0.600 N 1.072 6 residues pruned to eliminate duplicates Z: 12 10.556 2.180 0.448 0.382 0.818 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 12 11.854 2.184 0.602 0.439 0.727 0.455 CB 1.496 13 residues pruned to eliminate duplicates Z: 6 2.111 1.329 0.111 0.400 1.000 0.400 CB 0.710 Z: 11 9.997 2.007 0.281 0.578 0.800 0.500 CB 1.427 17 residues pruned to eliminate duplicates Z: 13 9.507 1.839 0.374 0.422 0.917 0.500 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 9.842 2.243 0.286 0.705 0.714 0.571 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 8.005 2.121 0.608 0.472 0.750 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 11 6.283 1.788 0.356 0.469 0.700 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 10 11.483 2.007 0.317 0.577 0.889 0.556 CB 1.512 15 residues pruned to eliminate duplicates Z: 8 11.073 2.247 0.195 0.741 0.857 0.571 CB 1.466 8 residues pruned to eliminate duplicates Z: 12 9.459 2.217 0.028 0.509 0.818 0.545 CB 1.515 12 residues pruned to eliminate duplicates Z: 29 14.223 2.124 0.282 0.428 0.714 0.536 CB 1.489 29 residues pruned to eliminate duplicates Z: 34 15.402 1.980 0.246 0.423 0.848 0.485 CB 1.388 34 residues pruned to eliminate duplicates Z: 32 14.647 2.014 0.281 0.402 0.871 0.323 CB 1.299 32 residues pruned to eliminate duplicates Z: 33 15.117 1.984 0.144 0.451 0.938 0.406 CB 1.321 27 residues pruned to eliminate duplicates Z: 8 8.140 1.928 0.132 0.772 1.000 0.571 N 1.108 8 residues pruned to eliminate duplicates Z: 28 14.215 2.050 0.252 0.420 0.852 0.481 CB 1.360 32 residues pruned to eliminate duplicates Z: 7 8.764 1.986 0.639 0.556 0.833 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 24 14.080 2.157 0.254 0.381 0.870 0.304 CB 1.415 24 residues pruned to eliminate duplicates Z: 32 15.464 2.026 0.193 0.454 0.903 0.452 CB 1.335 32 residues pruned to eliminate duplicates Z: 28 13.439 2.061 0.290 0.385 0.852 0.444 CB 1.291 28 residues pruned to eliminate duplicates Z: 23 16.538 2.206 0.165 0.472 0.955 0.500 CB 1.478 23 residues pruned to eliminate duplicates Z: 30 16.392 2.095 0.155 0.469 0.897 0.379 CB 1.449 28 residues pruned to eliminate duplicates Z: 7 4.556 1.446 0.398 0.506 0.833 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 27 13.037 2.140 0.304 0.418 0.769 0.462 CB 1.297 27 residues pruned to eliminate duplicates Z: 33 16.575 2.030 0.224 0.423 0.906 0.469 CB 1.409 33 residues pruned to eliminate duplicates Z: 20 15.718 2.193 0.273 0.431 0.947 0.526 CB 1.465 20 residues pruned to eliminate duplicates Z: 6 4.155 1.467 0.269 0.802 1.000 0.600 N 0.767 3 residues pruned to eliminate duplicates Z: 8 6.986 1.628 0.111 0.844 1.000 0.857 N 1.086 8 residues pruned to eliminate duplicates Z: 9 7.825 1.619 0.310 0.706 1.000 0.750 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 6.116 1.693 0.139 0.791 1.000 0.600 N 1.099 5 residues pruned to eliminate duplicates Z: 9 6.728 1.669 0.349 0.641 0.875 0.500 N 1.059 8 residues pruned to eliminate duplicates Z: 7 7.031 1.541 0.502 0.769 1.000 0.667 N 0.977 7 residues pruned to eliminate duplicates Z: 9 5.080 1.603 0.317 0.674 1.000 0.375 CB 0.724 9 residues pruned to eliminate duplicates Z: 9 4.949 1.728 0.028 0.568 0.875 0.375 N 1.054 9 residues pruned to eliminate duplicates Z: 7 7.216 1.875 -0.109 0.680 1.000 0.333 CB 1.495 4 residues pruned to eliminate duplicates Z: 7 9.377 1.882 0.330 0.687 0.833 0.333 CB 1.547 10 residues pruned to eliminate duplicates Z: 8 9.857 1.778 0.295 0.713 1.000 0.286 CB 1.334 7 residues pruned to eliminate duplicates Z: 8 12.059 1.703 0.630 0.689 1.000 0.571 O 1.380 8 residues pruned to eliminate duplicates Z: 8 13.617 1.738 0.656 0.723 1.000 0.143 O 1.461 8 residues pruned to eliminate duplicates Z: 9 9.375 1.578 0.625 0.578 1.000 0.375 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 6.231 1.875 0.063 0.525 0.875 0.375 N 1.231 Z: 7 7.369 1.650 0.430 0.617 0.833 0.333 CA 1.369 7 residues pruned to eliminate duplicates Z: 11 5.437 1.584 0.642 0.536 0.900 0.500 CB 0.709 16 residues pruned to eliminate duplicates Z: 13 12.384 1.821 0.257 0.807 0.833 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 10 11.673 1.941 0.226 0.835 0.889 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 10 10.929 1.945 0.247 0.744 0.889 0.778 CB 1.358 11 residues pruned to eliminate duplicates Z: 12 12.556 1.783 0.458 0.781 0.818 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 10 15.493 1.983 0.291 0.850 1.000 0.889 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 14.240 1.896 0.427 0.773 0.889 0.667 CB 1.551 15 residues pruned to eliminate duplicates Z: 10 17.795 1.960 0.749 0.775 1.000 0.778 N 1.357 9 residues pruned to eliminate duplicates Z: 11 14.438 1.877 0.558 0.801 0.900 0.700 N 1.333 11 residues pruned to eliminate duplicates Z: 7 5.039 1.949 0.252 0.568 0.833 0.167 CB 0.948 7 residues pruned to eliminate duplicates Z: 12 13.906 2.026 0.577 0.654 0.818 0.727 CB 1.390 8 residues pruned to eliminate duplicates Z: 9 11.722 1.973 0.190 0.831 0.875 0.625 CA 1.515 9 residues pruned to eliminate duplicates Z: 9 6.172 1.842 1.039 0.539 0.625 0.500 N 0.895 Z: 11 20.330 1.931 0.507 0.861 1.000 0.800 O 1.623 28 residues pruned to eliminate duplicates Z: 13 22.807 1.924 0.664 0.786 1.000 0.667 O 1.600 22 residues pruned to eliminate duplicates Z: 10 17.359 2.173 0.386 0.773 1.000 0.444 CB 1.510 10 residues pruned to eliminate duplicates Z: 9 13.246 2.118 0.822 0.691 0.625 0.250 N 1.631 9 residues pruned to eliminate duplicates Z: 7 7.515 2.014 0.345 0.568 0.833 0.000 N 1.273 7 residues pruned to eliminate duplicates Z: 6 5.889 1.979 0.215 0.507 0.800 0.400 N 1.360 6 residues pruned to eliminate duplicates Z: 7 8.431 1.996 0.523 0.535 0.833 0.333 N 1.313 7 residues pruned to eliminate duplicates Z: 11 12.061 2.079 0.433 0.814 0.800 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 8 8.105 1.799 0.501 0.438 0.857 0.286 N 1.412 11 residues pruned to eliminate duplicates Z: 7 7.579 1.618 0.781 0.719 0.667 0.500 N 1.321 7 residues pruned to eliminate duplicates Z: 6 4.597 1.618 0.437 0.498 0.800 0.000 O 1.108 6 residues pruned to eliminate duplicates Z: 8 7.079 1.762 0.534 0.549 0.714 0.286 N 1.321 13 residues pruned to eliminate duplicates Z: 7 2.727 1.594 0.361 0.262 0.667 0.333 N 1.011 7 residues pruned to eliminate duplicates Z: 10 8.557 1.742 0.553 0.628 0.778 0.556 CB 1.202 16 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 6 E: 7 F: 22 G: 9 H: 14 I: 8 J: 12 K: 30 L: 10 M: 32 N: 14 O: 19 P: 31 Q: 23 R: 7 S: 12 T: 6 U: 32 V: 12 W: 8 X: 10 Y: 13 CC for partial structure against native data = 18.22 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.522, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.686, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3356 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 675 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 17.071 2.001 0.271 0.511 0.871 0.516 CB 1.368 6 1.139 1.730 0.183 0.298 0.600 0.400 CB 0.520 ? B: 15 22.824 2.042 0.221 0.908 1.000 1.000 CB 1.738 C: 8 18.128 1.814 0.836 0.846 1.000 0.857 N 1.529 D: 6 12.145 2.115 0.950 0.811 0.800 0.800 CB 1.255 E: 8 12.435 2.045 0.303 0.670 1.000 0.571 CB 1.507 F: 18 25.046 2.018 0.438 0.907 1.000 0.941 CB 1.487 15 residues pruned to eliminate duplicates G: 14 16.982 1.953 0.193 0.916 1.000 1.000 CB 1.428 14 residues pruned to eliminate duplicates H: 13 16.649 1.948 0.339 0.805 1.000 0.750 CB 1.412 I: 20 12.865 2.191 0.191 0.488 0.895 0.684 CB 1.279 J: 8 3.406 1.580 0.014 0.428 0.857 0.429 CB 1.010 K: 11 11.187 1.775 0.432 0.657 0.900 0.700 CB 1.337 L: 23 20.635 1.967 0.490 0.849 0.909 0.636 CB 1.224 23 residues pruned to eliminate duplicates M: 22 9.332 1.958 0.225 0.319 0.857 0.381 CB 1.210 15 residues pruned to eliminate duplicates N: 12 9.149 2.093 0.410 0.397 0.818 0.364 CB 1.274 O: 22 17.905 1.805 0.275 0.853 0.905 0.810 CB 1.387 P: 13 4.582 1.838 0.089 0.591 0.917 0.750 CB 0.660 Q: 33 17.209 2.084 0.424 0.454 0.781 0.469 CB 1.375 20 residues pruned to eliminate duplicates R: 9 2.110 1.681 0.407 0.413 0.500 0.375 CB 0.691 S: 22 17.809 1.823 0.407 0.810 0.905 0.524 CB 1.279 22 residues pruned to eliminate duplicates T: 20 18.844 1.831 0.339 0.862 1.000 0.842 CB 1.295 8 residues pruned to eliminate duplicates 7 1.963 1.723 0.249 0.469 0.833 0.500 CB 0.461 ? U: 11 16.255 2.134 0.823 0.842 0.800 0.500 CB 1.230 9 residues pruned to eliminate duplicates V: 7 17.486 2.050 0.517 0.854 1.000 0.833 O 1.695 7 residues pruned to eliminate duplicates W: 20 7.296 1.744 0.485 0.470 0.632 0.263 CB 1.055 X: 23 32.105 1.999 0.656 0.917 1.000 0.909 CB 1.459 18 residues pruned to eliminate duplicates Y: 18 24.357 1.905 0.928 0.907 1.000 0.647 CB 1.144 15 residues pruned to eliminate duplicates Z: 8 9.560 1.726 0.776 0.761 1.000 0.857 CB 0.935 Z: 13 12.673 1.861 0.100 0.860 1.000 0.917 CA 1.314 13 residues pruned to eliminate duplicates Z: 14 6.773 1.661 0.363 0.809 0.923 0.692 CB 0.687 Z: 30 21.937 2.057 0.389 0.521 0.931 0.414 CB 1.500 32 residues pruned to eliminate duplicates Z: 11 15.463 1.974 0.518 0.810 0.900 0.600 CB 1.385 12 residues pruned to eliminate duplicates Z: 16 11.755 1.943 0.360 0.600 0.800 0.800 CB 1.306 16 residues pruned to eliminate duplicates Z: 6 5.130 1.871 0.126 0.412 0.800 0.600 CB 1.493 6 residues pruned to eliminate duplicates Z: 30 21.216 2.056 0.397 0.530 0.897 0.483 CB 1.486 37 residues pruned to eliminate duplicates Z: 8 8.327 1.661 0.263 0.770 1.000 0.571 CB 1.182 Z: 6 8.202 1.813 0.415 0.771 0.800 0.600 CB 1.407 Z: 7 5.875 1.574 0.818 0.279 0.833 0.500 CB 1.290 Z: 10 14.081 2.000 0.528 0.785 0.889 0.556 CB 1.344 Z: 11 4.689 1.666 0.553 0.400 0.700 0.400 CB 0.909 11 residues pruned to eliminate duplicates Z: 6 10.264 2.240 0.728 0.526 0.800 0.400 CB 1.444 6 residues pruned to eliminate duplicates Z: 8 12.967 2.038 0.434 0.694 0.857 0.857 N 1.638 8 residues pruned to eliminate duplicates Z: 13 11.030 1.824 0.500 0.734 0.750 0.583 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 16.967 1.885 0.633 0.805 1.000 0.571 C 1.597 8 residues pruned to eliminate duplicates Z: 8 9.335 1.999 0.160 0.587 0.857 0.571 CB 1.634 15 residues pruned to eliminate duplicates Z: 11 30.132 2.180 1.285 0.867 1.000 0.900 CB 1.399 13 residues pruned to eliminate duplicates Z: 6 4.647 1.802 0.213 0.814 0.800 0.800 CB 0.904 Z: 12 14.391 2.041 0.371 0.828 1.000 0.727 CB 1.168 12 residues pruned to eliminate duplicates Z: 10 5.542 1.658 0.164 0.857 1.000 0.667 CB 0.706 Z: 10 4.446 1.666 0.181 0.411 0.889 0.444 CB 0.930 Z: 6 3.599 1.731 -0.184 0.637 1.000 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 6.335 1.762 0.699 0.571 0.750 0.500 CB 0.932 Z: 6 5.553 1.721 0.596 0.752 0.800 0.600 CB 0.903 Z: 7 9.235 1.988 0.518 0.871 0.833 0.833 CB 1.094 Z: 10 5.112 1.578 0.155 0.373 0.889 0.556 CB 1.206 Z: 7 9.613 1.873 0.301 0.766 1.000 0.667 CB 1.271 Z: 9 14.511 1.988 0.747 0.862 1.000 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 14.327 2.025 0.544 0.821 0.875 0.750 CB 1.402 9 residues pruned to eliminate duplicates Z: 13 10.601 1.791 1.080 0.912 1.000 0.583 CB 0.582 8 residues pruned to eliminate duplicates Z: 6 4.573 2.072 -0.315 0.843 1.000 0.600 CB 1.072 Z: 19 4.434 1.722 0.474 0.271 0.500 0.222 CB 1.068 Z: 21 21.862 2.148 0.268 0.612 1.000 0.700 CB 1.614 21 residues pruned to eliminate duplicates Z: 31 15.723 2.036 0.172 0.493 0.833 0.600 CB 1.453 31 residues pruned to eliminate duplicates Z: 7 6.974 2.021 0.386 0.378 0.833 0.667 N 1.389 7 residues pruned to eliminate duplicates Z: 28 14.178 2.012 0.190 0.427 0.889 0.519 CB 1.382 24 residues pruned to eliminate duplicates Z: 22 17.071 1.877 0.485 0.892 0.762 0.524 N 1.260 22 residues pruned to eliminate duplicates Z: 7 4.115 1.836 0.185 0.311 0.667 0.333 CB 1.429 Z: 9 10.566 1.699 0.640 0.784 1.000 0.500 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 14.070 2.229 0.288 0.738 0.875 0.625 CB 1.599 11 residues pruned to eliminate duplicates Z: 8 4.222 1.727 0.305 0.215 0.857 0.286 CB 1.155 Z: 11 9.170 1.882 0.091 0.634 1.000 0.500 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 6.058 1.685 0.093 0.602 0.833 0.500 CB 1.462 Z: 7 22.915 2.130 0.871 0.882 1.000 0.667 CA 1.699 6 residues pruned to eliminate duplicates 6 1.784 1.724 -0.368 0.777 1.000 0.600 CB 0.574 ? Z: 15 27.774 2.074 0.466 0.903 1.000 0.857 N 1.741 15 residues pruned to eliminate duplicates Z: 8 6.232 1.959 0.490 0.751 0.857 0.714 CB 0.753 8 residues pruned to eliminate duplicates Z: 30 20.201 2.016 0.322 0.530 0.966 0.621 CB 1.415 30 residues pruned to eliminate duplicates Z: 11 4.132 1.688 0.507 0.834 0.900 0.500 CB 0.428 9 residues pruned to eliminate duplicates Z: 15 14.251 1.765 0.384 0.788 0.929 0.643 N 1.303 15 residues pruned to eliminate duplicates Z: 8 5.628 1.741 0.213 0.546 0.857 0.571 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 14.878 2.101 0.371 0.700 1.000 0.625 CB 1.521 9 residues pruned to eliminate duplicates Z: 12 7.106 1.877 0.279 0.269 0.818 0.273 CB 1.418 23 residues pruned to eliminate duplicates Z: 8 4.766 1.772 0.082 0.528 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 6 7.572 1.982 0.360 0.673 0.800 0.800 O 1.338 6 residues pruned to eliminate duplicates Z: 8 7.684 1.952 0.345 0.564 0.857 0.429 N 1.212 Z: 16 20.786 1.830 0.749 0.789 0.933 0.600 CA 1.394 16 residues pruned to eliminate duplicates Z: 6 6.689 1.726 0.635 0.791 1.000 1.000 CB 0.821 Z: 6 2.394 1.752 0.229 0.357 0.600 0.400 N 0.966 Z: 28 14.294 2.068 0.340 0.431 0.778 0.370 CB 1.370 28 residues pruned to eliminate duplicates Z: 6 7.056 2.138 0.044 0.694 0.800 0.800 CB 1.480 6 residues pruned to eliminate duplicates Z: 9 6.340 1.583 0.335 0.748 0.750 0.500 N 1.134 9 residues pruned to eliminate duplicates Z: 8 17.888 2.193 0.945 0.843 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 4.755 1.949 0.194 0.377 0.875 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 15 17.218 2.053 -0.040 0.903 1.000 1.000 CB 1.664 15 residues pruned to eliminate duplicates Z: 6 5.485 1.803 0.398 0.406 1.000 0.400 CB 1.074 Z: 7 3.011 1.499 0.349 0.367 0.667 0.333 CA 1.052 Z: 22 17.508 1.820 0.392 0.820 0.905 0.810 CB 1.263 22 residues pruned to eliminate duplicates Z: 8 6.947 1.625 0.650 0.752 0.857 0.857 CB 0.912 8 residues pruned to eliminate duplicates Z: 11 6.753 1.892 0.016 0.492 1.000 0.300 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 6.818 1.869 0.213 0.653 0.833 0.833 CB 1.278 Z: 9 3.939 1.634 0.353 0.233 0.875 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 18.482 2.263 0.658 0.713 0.875 0.500 CB 1.641 9 residues pruned to eliminate duplicates Z: 6 7.814 1.625 0.684 0.763 1.000 0.400 CB 1.011 Z: 13 5.864 1.529 0.670 0.450 0.667 0.167 CB 1.046 Z: 19 5.966 1.818 -0.001 0.304 0.889 0.333 CB 1.085 14 residues pruned to eliminate duplicates Z: 6 12.774 1.853 0.776 0.713 1.000 0.400 CA 1.431 6 residues pruned to eliminate duplicates Z: 22 22.708 1.842 0.494 0.836 1.000 0.714 CB 1.348 22 residues pruned to eliminate duplicates Z: 9 8.731 1.710 0.663 0.818 0.875 0.750 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 7.039 1.704 0.206 0.761 1.000 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 10 4.939 1.753 0.437 0.369 0.889 0.444 CB 0.846 10 residues pruned to eliminate duplicates Z: 11 10.224 1.824 0.519 0.565 0.800 0.500 N 1.369 11 residues pruned to eliminate duplicates Z: 6 5.039 1.672 0.607 0.672 0.800 0.400 CB 0.894 Z: 8 6.377 1.763 0.027 0.728 1.000 0.714 CB 1.084 Z: 6 5.168 1.978 0.381 0.409 0.800 0.400 CB 1.163 Z: 8 12.795 1.765 0.458 0.827 1.000 0.571 O 1.417 8 residues pruned to eliminate duplicates Z: 6 2.779 1.305 0.498 0.543 0.600 0.200 N 1.016 Z: 24 26.542 1.856 0.862 0.885 0.957 0.652 CB 1.209 24 residues pruned to eliminate duplicates Z: 6 6.822 1.724 0.612 0.551 1.000 0.600 CB 1.045 Z: 9 4.799 1.845 0.399 0.522 0.500 0.250 CB 1.287 9 residues pruned to eliminate duplicates Z: 22 33.246 2.017 0.734 0.852 0.952 0.810 CB 1.612 22 residues pruned to eliminate duplicates 6 1.619 1.618 -0.192 0.561 0.600 0.600 CB 0.870 ? Z: 24 12.608 2.162 0.145 0.434 0.826 0.478 CB 1.376 24 residues pruned to eliminate duplicates Z: 13 17.923 2.049 0.842 0.830 1.000 0.750 CB 1.031 13 residues pruned to eliminate duplicates Z: 7 6.589 1.745 0.073 0.561 1.000 0.833 CB 1.354 Z: 6 3.160 1.495 0.218 0.298 0.800 0.400 N 1.216 Z: 6 7.606 1.774 0.857 0.653 0.800 0.600 CB 1.120 Z: 19 14.767 2.148 0.447 0.480 0.889 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 22 19.194 1.809 0.529 0.840 0.952 0.714 CB 1.187 22 residues pruned to eliminate duplicates Z: 8 6.179 1.801 0.225 0.669 0.857 0.286 CB 1.056 8 residues pruned to eliminate duplicates Z: 11 5.062 1.356 0.575 0.430 0.900 0.400 CB 0.896 Z: 11 11.569 1.926 0.329 0.547 0.900 0.700 CB 1.518 11 residues pruned to eliminate duplicates Z: 9 10.641 1.742 0.426 0.799 1.000 0.625 N 1.165 Z: 7 4.266 1.515 0.939 0.544 0.833 0.333 CB 0.681 7 residues pruned to eliminate duplicates Z: 6 2.459 1.361 0.968 0.515 1.000 0.400 CB 0.404 Z: 21 14.330 1.701 0.351 0.761 0.900 0.750 N 1.229 21 residues pruned to eliminate duplicates Z: 6 2.283 1.579 -0.014 0.423 0.800 0.600 N 0.888 6 0.370 1.625 -0.467 0.336 0.600 0.400 CB 0.382 ? Z: 14 4.238 1.801 0.115 0.306 0.923 0.385 CB 0.787 14 residues pruned to eliminate duplicates Z: 6 4.903 1.791 0.023 0.406 1.000 1.000 CB 1.320 6 residues pruned to eliminate duplicates Z: 12 11.882 1.791 0.342 0.837 0.818 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 11 11.740 1.847 0.584 0.763 0.800 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 9.885 1.677 0.429 0.852 0.900 0.700 CB 1.072 10 residues pruned to eliminate duplicates Z: 13 14.007 1.872 0.248 0.768 1.000 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 9 7.585 1.831 0.432 0.501 0.750 0.500 N 1.362 6 residues pruned to eliminate duplicates Z: 9 7.351 1.863 0.158 0.543 0.750 0.625 N 1.541 9 residues pruned to eliminate duplicates Z: 13 10.497 1.628 0.418 0.757 1.000 0.667 N 1.044 9 residues pruned to eliminate duplicates Z: 21 19.158 1.834 0.335 0.815 0.950 0.650 CB 1.400 21 residues pruned to eliminate duplicates Z: 7 3.133 1.645 0.285 0.804 1.000 0.500 CB 0.464 8 residues pruned to eliminate duplicates Z: 7 3.655 1.543 0.560 0.296 0.833 0.333 N 0.934 Z: 9 3.583 1.693 0.489 0.404 0.625 0.375 CB 0.889 Z: 9 3.528 1.638 0.218 0.196 0.750 0.375 CB 1.199 Z: 6 13.362 1.994 0.476 0.759 1.000 0.600 CB 1.612 6 residues pruned to eliminate duplicates Z: 8 8.968 1.866 0.510 0.655 0.714 0.571 CB 1.458 7 residues pruned to eliminate duplicates Z: 12 9.539 1.799 0.261 0.696 0.818 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 11 11.244 1.757 0.560 0.576 0.900 0.500 N 1.340 11 residues pruned to eliminate duplicates Z: 13 7.758 1.599 0.251 0.674 0.833 0.750 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 2.575 1.552 -0.006 0.259 0.800 0.200 CB 1.229 Z: 9 8.150 1.700 0.261 0.533 1.000 0.375 CB 1.301 Z: 8 5.618 1.474 0.615 0.695 0.857 0.571 CB 0.871 Z: 11 11.149 1.880 0.609 0.623 0.800 0.300 N 1.297 11 residues pruned to eliminate duplicates Z: 10 6.303 1.270 0.336 0.862 1.000 0.889 N 0.910 7 residues pruned to eliminate duplicates Z: 11 3.591 1.652 0.063 0.470 0.900 0.300 CB 0.741 7 residues pruned to eliminate duplicates Z: 9 9.402 1.710 0.403 0.778 1.000 0.625 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 4.673 1.633 0.463 0.802 0.800 0.800 CB 0.840 6 residues pruned to eliminate duplicates Z: 9 14.897 1.968 0.435 0.843 1.000 0.875 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 15.049 2.013 0.441 0.828 0.889 0.778 CB 1.465 11 residues pruned to eliminate duplicates 6 1.622 1.287 -0.132 0.319 0.800 0.400 O 0.991 ? 6 1.878 1.666 -0.037 0.406 0.800 0.400 CB 0.722 ? Z: 16 15.727 1.771 0.637 0.809 0.800 0.667 CB 1.337 16 residues pruned to eliminate duplicates Z: 6 2.392 1.449 0.893 0.100 0.800 0.200 O 0.813 Z: 7 4.141 1.739 0.320 0.694 0.833 0.833 CB 0.740 Z: 10 8.859 1.685 0.559 0.589 0.778 0.556 N 1.327 10 residues pruned to eliminate duplicates Z: 7 3.304 1.394 0.157 0.394 0.833 0.667 C 1.123 Z: 6 3.423 1.209 0.605 0.549 0.800 0.600 CB 0.940 Z: 12 4.870 1.722 0.260 0.306 0.818 0.545 CB 1.026 Z: 14 5.407 1.718 0.287 0.416 0.692 0.385 CB 1.070 14 residues pruned to eliminate duplicates Z: 9 3.023 1.367 0.279 0.292 0.750 0.500 N 1.029 Z: 10 7.259 1.403 0.467 0.726 0.889 0.556 CB 1.079 10 residues pruned to eliminate duplicates Z: 11 16.706 1.926 0.506 0.712 1.000 0.600 CA 1.503 11 residues pruned to eliminate duplicates Z: 12 9.751 1.809 0.673 0.553 0.818 0.636 CA 1.127 12 residues pruned to eliminate duplicates Z: 7 4.631 1.784 0.356 0.699 0.833 0.833 CB 0.782 7 residues pruned to eliminate duplicates Z: 6 2.839 1.469 0.580 0.660 0.600 0.600 CB 0.786 Z: 22 30.230 1.929 0.781 0.869 1.000 0.714 CB 1.403 23 residues pruned to eliminate duplicates Z: 18 11.616 1.682 0.425 0.573 0.941 0.353 CB 1.164 9 residues pruned to eliminate duplicates Z: 11 14.336 2.019 0.430 0.774 0.900 0.300 CB 1.369 11 residues pruned to eliminate duplicates Z: 11 20.590 1.991 0.491 0.880 1.000 0.800 CA 1.589 11 residues pruned to eliminate duplicates Z: 6 2.905 1.305 0.358 0.554 0.800 0.600 N 0.869 Z: 10 3.412 1.419 1.058 0.319 0.556 0.444 N 0.855 Z: 6 2.099 1.667 -0.065 0.380 0.800 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 3.054 1.567 1.056 0.261 0.500 0.333 CB 1.017 Z: 9 5.391 1.668 0.073 0.568 0.875 0.875 CB 1.139 7 residues pruned to eliminate duplicates Z: 12 9.439 2.014 0.614 0.416 0.818 0.636 CB 1.169 12 residues pruned to eliminate duplicates Z: 7 3.013 1.553 0.425 0.249 0.667 0.500 CB 1.114 Z: 9 14.160 1.758 0.766 0.858 0.875 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 7.971 2.007 0.240 0.495 0.778 0.556 N 1.380 10 residues pruned to eliminate duplicates Z: 8 3.568 1.306 0.687 0.432 0.714 0.429 N 0.920 Z: 7 8.480 1.779 0.416 0.740 0.833 0.333 CA 1.330 7 residues pruned to eliminate duplicates Z: 7 6.199 1.421 0.460 0.633 1.000 0.667 CB 1.078 Z: 6 3.157 1.699 0.248 0.347 0.600 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 12 8.750 1.800 0.255 0.693 0.818 0.455 N 1.197 12 residues pruned to eliminate duplicates Z: 8 3.719 1.803 0.205 0.367 0.571 0.286 N 1.305 8 residues pruned to eliminate duplicates Z: 9 4.989 1.616 0.557 0.365 0.750 0.375 CB 1.080 7 residues pruned to eliminate duplicates Z: 11 5.512 1.431 0.598 0.703 0.900 0.600 CB 0.704 11 residues pruned to eliminate duplicates 6 1.890 1.288 0.679 0.303 0.600 0.600 CB 0.811 ? Z: 16 21.454 1.923 0.614 0.895 1.000 0.667 N 1.279 16 residues pruned to eliminate duplicates Z: 15 18.915 1.871 0.533 0.834 0.929 0.714 CB 1.423 14 residues pruned to eliminate duplicates Z: 11 8.928 1.531 0.284 0.777 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 6.290 1.573 0.465 0.474 0.889 0.556 N 1.051 10 residues pruned to eliminate duplicates Z: 8 3.897 1.887 0.252 0.399 0.714 0.286 CB 0.971 8 residues pruned to eliminate duplicates Z: 6 2.667 1.751 -0.137 0.468 0.800 0.800 CA 1.018 Z: 8 7.318 1.660 0.362 0.756 0.857 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 11 3.265 1.542 0.254 0.457 0.900 0.700 CB 0.620 11 residues pruned to eliminate duplicates Z: 14 6.313 1.793 0.328 0.477 0.615 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 16 11.964 1.902 0.582 0.557 0.800 0.533 CB 1.214 15 residues pruned to eliminate duplicates Z: 18 13.017 2.126 0.199 0.491 0.824 0.529 CB 1.517 18 residues pruned to eliminate duplicates Z: 6 2.685 1.336 0.520 0.748 1.000 0.600 N 0.474 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.090 1.920 0.146 0.764 1.000 0.667 CB 1.482 8 residues pruned to eliminate duplicates Z: 6 5.531 1.505 0.413 0.398 1.000 0.600 CA 1.295 Z: 7 4.513 1.541 0.289 0.461 0.833 0.500 O 1.158 7 residues pruned to eliminate duplicates Z: 7 8.515 1.811 0.575 0.541 0.833 0.333 CB 1.405 6 residues pruned to eliminate duplicates Z: 6 10.055 1.849 0.496 0.653 1.000 0.600 N 1.410 7 residues pruned to eliminate duplicates Z: 8 9.846 1.741 0.311 0.803 1.000 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 20 11.694 1.584 0.576 0.435 0.895 0.474 N 1.284 20 residues pruned to eliminate duplicates Z: 17 15.137 1.809 0.518 0.601 0.875 0.625 N 1.430 17 residues pruned to eliminate duplicates Z: 7 6.489 1.727 0.469 0.777 0.833 0.500 N 0.982 7 residues pruned to eliminate duplicates Z: 19 22.829 1.846 0.694 0.789 1.000 0.667 CB 1.334 19 residues pruned to eliminate duplicates Z: 19 21.045 1.866 0.651 0.784 0.944 0.611 N 1.328 19 residues pruned to eliminate duplicates Z: 20 16.043 1.805 0.553 0.648 0.842 0.579 N 1.358 20 residues pruned to eliminate duplicates Z: 19 16.586 1.777 0.639 0.778 0.833 0.611 N 1.260 19 residues pruned to eliminate duplicates Z: 19 20.924 1.865 0.715 0.756 0.944 0.611 CB 1.299 19 residues pruned to eliminate duplicates Z: 20 20.999 1.826 0.691 0.794 0.947 0.579 CB 1.272 20 residues pruned to eliminate duplicates Z: 13 11.838 1.753 0.807 0.690 0.833 0.750 CB 1.088 13 residues pruned to eliminate duplicates Z: 12 13.710 1.821 0.905 0.609 0.909 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 18 17.879 1.795 0.673 0.783 0.882 0.588 N 1.275 18 residues pruned to eliminate duplicates Z: 22 20.397 1.824 0.602 0.752 0.905 0.524 CB 1.344 22 residues pruned to eliminate duplicates Z: 18 17.645 1.833 0.484 0.804 0.941 0.824 CB 1.282 18 residues pruned to eliminate duplicates Z: 25 16.563 1.738 0.320 0.773 0.958 0.750 CB 1.208 25 residues pruned to eliminate duplicates Z: 16 16.269 1.835 0.375 0.808 1.000 0.733 CB 1.273 16 residues pruned to eliminate duplicates Z: 15 13.700 1.816 0.259 0.791 1.000 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 22 16.616 1.807 0.360 0.786 0.857 0.571 CB 1.338 22 residues pruned to eliminate duplicates Z: 17 13.396 1.797 0.551 0.642 0.812 0.625 CB 1.295 18 residues pruned to eliminate duplicates Z: 9 8.996 1.837 0.501 0.612 0.875 0.500 N 1.186 9 residues pruned to eliminate duplicates Z: 12 3.286 1.665 0.389 0.401 0.455 0.273 N 1.046 12 residues pruned to eliminate duplicates Z: 8 5.785 1.703 0.724 0.340 0.857 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 11.810 2.083 0.346 0.793 1.000 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 13.168 1.940 0.503 0.616 1.000 0.571 N 1.529 8 residues pruned to eliminate duplicates Z: 9 6.244 1.676 0.180 0.566 1.000 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 7 5.413 1.714 0.511 0.316 0.833 0.667 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 7.616 1.486 0.112 0.827 1.000 0.800 O 1.098 11 residues pruned to eliminate duplicates Z: 9 8.460 1.679 0.185 0.716 1.000 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 6 2.781 1.794 -0.310 0.500 0.800 0.600 N 1.257 6 residues pruned to eliminate duplicates Z: 8 4.603 1.708 0.053 0.545 0.857 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 5.790 1.700 0.165 0.732 1.000 0.667 CB 0.968 7 residues pruned to eliminate duplicates Z: 7 5.225 1.703 0.110 0.726 1.000 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 8 7.643 1.784 0.177 0.790 1.000 0.714 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 8.060 1.671 0.267 0.744 1.000 0.500 CB 1.082 8 residues pruned to eliminate duplicates Z: 9 8.741 1.666 0.268 0.762 1.000 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 8.257 1.674 0.288 0.715 1.000 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 10.306 1.817 0.559 0.644 1.000 0.400 N 1.423 6 residues pruned to eliminate duplicates Z: 8 7.310 1.681 0.486 0.639 0.857 0.429 N 1.133 7 residues pruned to eliminate duplicates Z: 6 6.134 1.760 0.314 0.611 1.000 0.600 N 1.068 6 residues pruned to eliminate duplicates Z: 9 3.112 1.568 0.566 0.243 0.625 0.250 CB 0.965 3 residues pruned to eliminate duplicates Z: 12 10.145 1.782 0.493 0.586 0.909 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 12 5.215 1.775 0.443 0.223 0.636 0.273 CB 1.335 Z: 13 7.185 1.807 0.724 0.455 0.750 0.333 CB 0.930 12 residues pruned to eliminate duplicates Z: 9 11.844 1.789 0.557 0.820 0.875 0.375 CB 1.301 22 residues pruned to eliminate duplicates Z: 13 9.282 1.884 0.483 0.408 0.833 0.417 CB 1.268 13 residues pruned to eliminate duplicates Z: 13 8.457 1.882 0.358 0.404 0.833 0.500 CB 1.268 13 residues pruned to eliminate duplicates Z: 10 9.929 1.792 0.623 0.629 0.889 0.556 CB 1.133 16 residues pruned to eliminate duplicates Z: 6 2.249 1.740 0.025 0.328 0.800 0.400 CB 0.851 5 residues pruned to eliminate duplicates Z: 6 4.815 1.554 0.418 0.291 1.000 0.200 O 1.235 6 residues pruned to eliminate duplicates Z: 15 6.994 1.934 0.377 0.335 0.571 0.214 CB 1.470 15 residues pruned to eliminate duplicates Z: 13 7.238 1.923 0.214 0.283 0.750 0.333 CB 1.524 13 residues pruned to eliminate duplicates Z: 14 6.885 1.850 0.325 0.338 0.769 0.308 CB 1.209 14 residues pruned to eliminate duplicates Z: 13 10.297 1.638 0.415 0.632 0.833 0.583 N 1.359 13 residues pruned to eliminate duplicates Z: 13 7.148 1.778 0.382 0.466 0.667 0.167 CB 1.304 13 residues pruned to eliminate duplicates Z: 12 5.991 1.612 0.358 0.377 0.818 0.182 N 1.149 12 residues pruned to eliminate duplicates Z: 13 8.046 1.754 0.360 0.436 0.833 0.333 CB 1.248 13 residues pruned to eliminate duplicates Z: 13 8.140 1.764 0.374 0.503 0.833 0.417 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 6.259 1.699 0.263 0.454 0.818 0.182 N 1.127 12 residues pruned to eliminate duplicates Z: 6 3.590 1.566 0.304 0.670 0.800 0.400 N 0.840 6 residues pruned to eliminate duplicates Z: 15 7.159 1.726 0.237 0.548 0.714 0.357 CB 1.197 15 residues pruned to eliminate duplicates Z: 7 7.641 1.609 0.353 0.757 1.000 0.833 N 1.140 7 residues pruned to eliminate duplicates Z: 15 10.411 1.721 0.410 0.562 0.857 0.429 CB 1.260 15 residues pruned to eliminate duplicates Z: 8 8.275 1.653 0.784 0.518 1.000 0.714 CB 1.042 Z: 10 10.977 1.722 0.477 0.785 1.000 0.667 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 10.236 1.691 0.287 0.804 1.000 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 8 7.292 1.762 0.107 0.695 0.857 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 6.577 1.713 0.251 0.621 0.750 0.500 CB 1.290 9 residues pruned to eliminate duplicates Z: 10 7.000 1.646 0.505 0.629 0.667 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 5.681 1.489 0.665 0.449 0.875 0.625 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 4.245 1.487 0.375 0.399 1.000 0.600 N 1.033 6 residues pruned to eliminate duplicates Z: 19 9.550 1.934 0.292 0.333 0.778 0.111 CB 1.390 19 residues pruned to eliminate duplicates Z: 21 10.177 1.962 0.404 0.314 0.800 0.200 CB 1.270 21 residues pruned to eliminate duplicates Z: 17 11.274 1.963 0.567 0.300 0.812 0.312 CB 1.410 17 residues pruned to eliminate duplicates Z: 18 10.943 2.015 0.388 0.330 0.706 0.412 CB 1.621 18 residues pruned to eliminate duplicates Z: 25 13.134 1.903 0.291 0.313 0.958 0.250 N 1.400 25 residues pruned to eliminate duplicates Z: 29 11.377 1.993 0.283 0.313 0.750 0.393 CB 1.379 29 residues pruned to eliminate duplicates Z: 26 20.813 2.049 0.359 0.546 0.880 0.760 CB 1.625 26 residues pruned to eliminate duplicates Z: 32 17.437 2.017 0.305 0.517 0.871 0.516 CB 1.344 32 residues pruned to eliminate duplicates Z: 28 18.460 2.113 0.239 0.502 0.852 0.481 CB 1.590 28 residues pruned to eliminate duplicates Z: 15 13.824 2.088 0.366 0.440 0.929 0.714 CB 1.485 15 residues pruned to eliminate duplicates Z: 34 19.777 2.009 0.256 0.511 0.939 0.576 CB 1.437 34 residues pruned to eliminate duplicates Z: 31 17.698 2.036 0.249 0.480 0.833 0.567 CB 1.556 31 residues pruned to eliminate duplicates Z: 32 18.415 1.985 0.320 0.544 0.871 0.548 CB 1.389 32 residues pruned to eliminate duplicates Z: 31 17.244 2.021 0.262 0.479 0.833 0.567 CB 1.514 31 residues pruned to eliminate duplicates Z: 29 22.699 2.097 0.353 0.530 0.893 0.643 CB 1.643 29 residues pruned to eliminate duplicates Z: 30 15.920 2.026 0.221 0.463 0.793 0.517 CB 1.565 30 residues pruned to eliminate duplicates Z: 31 19.862 2.045 0.236 0.546 0.933 0.533 CB 1.470 31 residues pruned to eliminate duplicates Z: 31 20.831 2.036 0.312 0.564 0.933 0.467 CB 1.433 31 residues pruned to eliminate duplicates Z: 32 18.405 2.018 0.268 0.502 0.903 0.548 CB 1.427 32 residues pruned to eliminate duplicates Z: 31 20.406 2.036 0.359 0.553 0.900 0.467 CB 1.420 31 residues pruned to eliminate duplicates Z: 24 17.349 2.021 0.215 0.535 0.913 0.652 CB 1.560 24 residues pruned to eliminate duplicates Z: 15 10.573 1.981 0.118 0.653 0.857 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 9 9.073 1.819 0.129 0.686 0.875 0.375 N 1.505 9 residues pruned to eliminate duplicates Z: 14 9.485 1.705 0.290 0.691 0.923 0.462 CB 1.087 12 residues pruned to eliminate duplicates Z: 10 8.776 1.583 0.416 0.790 1.000 0.778 CB 1.012 10 residues pruned to eliminate duplicates Z: 6 4.987 1.899 0.399 0.643 0.600 0.200 CB 1.225 6 residues pruned to eliminate duplicates Z: 12 7.724 1.736 0.361 0.674 0.909 0.727 N 0.924 13 residues pruned to eliminate duplicates Z: 16 9.899 1.765 0.416 0.761 0.933 0.467 CB 0.869 16 residues pruned to eliminate duplicates Z: 14 10.422 1.962 0.190 0.774 0.923 0.846 CB 1.053 14 residues pruned to eliminate duplicates Z: 15 10.185 1.879 0.314 0.677 0.857 0.714 CB 1.093 15 residues pruned to eliminate duplicates Z: 11 6.594 1.736 0.414 0.509 1.000 0.400 CB 0.842 11 residues pruned to eliminate duplicates Z: 8 7.979 2.041 0.363 0.666 0.857 0.429 CB 1.085 8 residues pruned to eliminate duplicates Z: 9 7.152 1.991 0.448 0.677 1.000 0.625 CB 0.745 9 residues pruned to eliminate duplicates Z: 9 3.712 1.946 0.335 0.544 0.625 0.250 CB 0.774 9 residues pruned to eliminate duplicates Z: 8 5.634 1.957 0.622 0.726 0.571 0.571 CB 0.958 8 residues pruned to eliminate duplicates Z: 17 9.691 1.969 0.130 0.607 0.875 0.438 CB 1.125 16 residues pruned to eliminate duplicates Z: 7 8.681 1.982 0.499 0.848 0.833 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 7 10.350 2.183 0.244 0.822 1.000 0.833 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 8.679 2.022 0.414 0.857 0.833 0.833 CB 1.096 7 residues pruned to eliminate duplicates Z: 17 10.318 1.948 0.269 0.610 0.812 0.500 CB 1.157 17 residues pruned to eliminate duplicates Z: 16 10.893 1.883 0.358 0.645 0.800 0.467 CB 1.201 16 residues pruned to eliminate duplicates Z: 12 4.519 1.693 0.159 0.282 0.636 0.182 CB 1.397 12 residues pruned to eliminate duplicates Z: 8 3.998 1.898 0.103 0.579 0.571 0.143 CB 1.171 8 residues pruned to eliminate duplicates Z: 18 6.889 1.629 0.281 0.349 0.882 0.294 CB 1.069 21 residues pruned to eliminate duplicates Z: 9 8.339 2.019 -0.011 0.577 0.875 0.250 N 1.567 9 residues pruned to eliminate duplicates Z: 13 6.787 1.824 0.053 0.470 0.917 0.333 CB 1.147 13 residues pruned to eliminate duplicates Z: 9 10.572 2.069 0.084 0.545 1.000 0.250 CB 1.595 9 residues pruned to eliminate duplicates Z: 9 7.803 2.048 -0.007 0.451 0.875 0.375 CB 1.629 9 residues pruned to eliminate duplicates Z: 19 11.631 1.934 0.243 0.590 0.833 0.389 CB 1.255 19 residues pruned to eliminate duplicates Z: 12 8.586 1.936 0.135 0.466 0.909 0.182 CB 1.342 12 residues pruned to eliminate duplicates Z: 10 3.557 1.531 0.273 0.292 0.667 0.222 CB 1.152 10 residues pruned to eliminate duplicates Z: 11 10.884 2.058 0.287 0.436 0.900 0.500 CB 1.543 11 residues pruned to eliminate duplicates Z: 8 9.674 2.067 0.245 0.622 0.857 0.857 N 1.477 8 residues pruned to eliminate duplicates Z: 11 17.693 2.212 0.244 0.675 1.000 0.700 CB 1.731 12 residues pruned to eliminate duplicates Z: 21 26.327 1.953 0.669 0.859 1.000 0.800 CB 1.328 21 residues pruned to eliminate duplicates Z: 13 20.782 1.997 0.512 0.886 1.000 0.917 CA 1.434 12 residues pruned to eliminate duplicates Z: 19 19.304 1.858 0.314 0.897 1.000 0.944 CB 1.334 19 residues pruned to eliminate duplicates Z: 19 24.435 1.780 0.808 0.840 0.944 0.722 CA 1.414 19 residues pruned to eliminate duplicates Z: 13 17.952 1.952 0.779 0.832 0.917 0.833 CB 1.222 13 residues pruned to eliminate duplicates Z: 9 13.398 1.954 0.482 0.841 1.000 0.875 CB 1.220 9 residues pruned to eliminate duplicates Z: 17 15.688 1.919 0.598 0.655 0.812 0.688 CB 1.364 17 residues pruned to eliminate duplicates Z: 12 20.256 2.069 0.627 0.921 1.000 1.000 CB 1.277 12 residues pruned to eliminate duplicates Z: 19 21.858 1.996 0.662 0.745 0.944 0.778 CB 1.320 19 residues pruned to eliminate duplicates Z: 21 16.288 1.877 0.745 0.592 0.850 0.700 CB 1.198 21 residues pruned to eliminate duplicates Z: 15 20.636 1.837 0.981 0.753 1.000 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 11.503 1.898 0.946 0.675 0.917 0.500 CB 0.834 13 residues pruned to eliminate duplicates Z: 17 13.385 1.854 0.662 0.786 0.875 0.562 CB 0.965 17 residues pruned to eliminate duplicates Z: 27 23.951 1.915 0.731 0.657 0.846 0.615 CB 1.448 20 residues pruned to eliminate duplicates Z: 9 10.707 1.855 1.022 0.808 0.750 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 19 14.609 1.736 0.845 0.614 0.778 0.722 CB 1.240 17 residues pruned to eliminate duplicates Z: 10 17.079 1.841 0.992 0.824 1.000 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 24 15.063 1.729 0.934 0.601 0.783 0.522 CB 1.090 24 residues pruned to eliminate duplicates Z: 11 8.820 1.849 0.566 0.494 0.700 0.700 CB 1.385 11 residues pruned to eliminate duplicates Z: 15 5.534 1.690 0.598 0.425 0.643 0.571 CB 0.922 15 residues pruned to eliminate duplicates Z: 10 8.074 1.813 0.643 0.369 0.778 0.556 CB 1.337 10 residues pruned to eliminate duplicates Z: 16 10.268 1.697 0.689 0.541 0.733 0.533 CB 1.211 16 residues pruned to eliminate duplicates Z: 12 4.441 1.798 0.747 0.264 0.636 0.364 CB 0.878 12 residues pruned to eliminate duplicates Z: 15 7.093 1.585 0.601 0.334 0.714 0.643 CB 1.255 15 residues pruned to eliminate duplicates Z: 30 23.080 1.897 0.691 0.647 0.862 0.690 CB 1.352 30 residues pruned to eliminate duplicates Z: 16 6.919 1.680 0.606 0.413 0.800 0.533 CB 0.907 16 residues pruned to eliminate duplicates Z: 18 24.284 1.977 0.491 0.915 1.000 0.941 CB 1.412 18 residues pruned to eliminate duplicates Z: 23 24.654 1.935 0.496 0.850 0.955 0.727 CB 1.409 23 residues pruned to eliminate duplicates Z: 17 27.397 2.028 0.515 0.924 1.000 0.875 CB 1.565 16 residues pruned to eliminate duplicates Z: 16 31.229 2.063 0.707 0.897 1.000 0.733 N 1.639 17 residues pruned to eliminate duplicates Z: 17 25.914 2.002 0.710 0.869 0.938 0.875 N 1.474 17 residues pruned to eliminate duplicates Z: 15 13.379 1.946 0.410 0.604 0.786 0.500 CB 1.501 15 residues pruned to eliminate duplicates Z: 10 20.787 2.055 0.617 0.806 1.000 0.889 CB 1.597 10 residues pruned to eliminate duplicates Z: 13 15.667 2.019 0.574 0.681 0.833 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 20 28.896 1.989 0.835 0.805 0.895 0.579 N 1.556 19 residues pruned to eliminate duplicates Z: 20 26.983 1.905 0.711 0.888 1.000 0.632 N 1.368 20 residues pruned to eliminate duplicates Z: 20 27.629 2.050 0.718 0.812 0.947 0.684 CB 1.447 20 residues pruned to eliminate duplicates Z: 21 32.476 2.019 0.813 0.838 1.000 0.650 CB 1.483 21 residues pruned to eliminate duplicates Z: 12 21.891 1.876 1.161 0.780 0.909 0.636 N 1.400 12 residues pruned to eliminate duplicates Z: 20 21.639 1.956 0.757 0.647 0.842 0.579 N 1.496 20 residues pruned to eliminate duplicates Z: 21 28.529 2.000 0.708 0.821 0.950 0.700 CB 1.488 21 residues pruned to eliminate duplicates Z: 21 34.589 2.065 0.779 0.903 0.950 0.600 CB 1.579 21 residues pruned to eliminate duplicates Z: 22 29.139 2.043 0.565 0.858 0.952 0.762 CB 1.539 22 residues pruned to eliminate duplicates Z: 23 36.011 2.034 0.729 0.928 1.000 0.682 CB 1.529 23 residues pruned to eliminate duplicates Z: 13 18.581 1.874 0.506 0.887 1.000 0.917 N 1.370 13 residues pruned to eliminate duplicates Z: 15 12.798 1.844 0.484 0.622 0.857 0.571 N 1.300 15 residues pruned to eliminate duplicates Z: 15 18.910 1.919 0.599 0.744 0.929 0.714 N 1.426 15 residues pruned to eliminate duplicates Z: 8 6.482 1.700 0.716 0.547 0.857 0.286 N 0.936 6 residues pruned to eliminate duplicates Z: 6 12.518 2.111 0.565 0.864 0.800 0.600 CB 1.553 9 residues pruned to eliminate duplicates Z: 6 12.823 1.951 0.510 0.845 1.000 1.000 N 1.447 8 residues pruned to eliminate duplicates Z: 6 14.364 1.988 0.756 0.708 1.000 0.600 CB 1.523 5 residues pruned to eliminate duplicates Z: 12 25.610 2.137 1.056 0.871 1.000 0.727 CB 1.282 11 residues pruned to eliminate duplicates Z: 13 19.372 2.070 0.794 0.846 1.000 0.750 CB 1.119 13 residues pruned to eliminate duplicates Z: 9 10.466 2.072 0.568 0.581 0.875 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 13 21.613 2.048 1.112 0.816 1.000 0.667 CB 1.096 13 residues pruned to eliminate duplicates Z: 12 25.778 2.191 1.005 0.793 0.909 0.909 CB 1.506 12 residues pruned to eliminate duplicates Z: 13 26.512 2.113 1.298 0.806 0.917 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 11 27.169 2.248 1.027 0.820 1.000 0.700 CB 1.428 11 residues pruned to eliminate duplicates Z: 23 16.846 1.875 0.951 0.505 0.773 0.591 CB 1.264 23 residues pruned to eliminate duplicates Z: 11 12.422 2.107 0.860 0.735 0.700 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 15 16.693 1.958 1.090 0.651 0.786 0.429 CB 1.205 15 residues pruned to eliminate duplicates Z: 11 5.853 2.098 0.384 0.322 0.800 0.400 CB 0.969 11 residues pruned to eliminate duplicates Z: 11 11.320 2.123 0.674 0.443 0.800 0.500 CB 1.336 12 residues pruned to eliminate duplicates Z: 7 3.723 1.305 0.178 0.367 1.000 0.333 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 3.731 1.504 -0.087 0.368 1.000 0.333 N 1.278 7 residues pruned to eliminate duplicates Z: 18 10.871 1.930 0.292 0.429 0.824 0.353 CB 1.382 22 residues pruned to eliminate duplicates Z: 16 13.509 1.866 0.484 0.577 0.867 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 14 14.816 1.839 0.517 0.482 0.923 0.308 N 1.625 14 residues pruned to eliminate duplicates Z: 9 14.488 2.217 0.069 0.783 1.000 0.625 CB 1.684 9 residues pruned to eliminate duplicates Z: 18 12.071 1.889 0.380 0.398 0.882 0.353 CB 1.418 18 residues pruned to eliminate duplicates Z: 29 18.558 2.144 0.321 0.496 0.893 0.464 CB 1.392 29 residues pruned to eliminate duplicates Z: 20 12.632 2.056 0.306 0.464 0.789 0.368 CB 1.418 20 residues pruned to eliminate duplicates Z: 28 19.574 2.151 0.348 0.522 0.852 0.444 CB 1.493 28 residues pruned to eliminate duplicates Z: 22 18.630 2.232 0.107 0.582 0.952 0.619 CB 1.597 22 residues pruned to eliminate duplicates Z: 29 18.130 2.170 0.281 0.474 0.857 0.536 CB 1.477 29 residues pruned to eliminate duplicates Z: 30 14.824 1.982 0.276 0.445 0.862 0.345 CB 1.336 30 residues pruned to eliminate duplicates Z: 28 15.886 2.134 0.219 0.522 0.852 0.407 CB 1.350 28 residues pruned to eliminate duplicates Z: 27 17.735 2.185 0.308 0.491 0.846 0.385 CB 1.451 33 residues pruned to eliminate duplicates Z: 6 12.391 2.119 0.435 0.802 1.000 0.200 N 1.399 6 residues pruned to eliminate duplicates Z: 17 14.018 2.240 0.320 0.453 0.875 0.438 CB 1.420 17 residues pruned to eliminate duplicates Z: 34 17.804 2.033 0.324 0.440 0.879 0.424 CB 1.395 34 residues pruned to eliminate duplicates Z: 27 15.460 2.195 0.252 0.432 0.769 0.500 CB 1.539 27 residues pruned to eliminate duplicates Z: 28 17.907 2.130 0.282 0.483 0.889 0.519 CB 1.444 23 residues pruned to eliminate duplicates Z: 6 5.071 1.993 0.455 0.399 0.800 0.400 CB 1.087 6 residues pruned to eliminate duplicates Z: 18 14.390 2.240 0.152 0.549 1.000 0.765 CB 1.289 18 residues pruned to eliminate duplicates Z: 28 16.719 2.158 0.145 0.483 0.889 0.519 CB 1.489 28 residues pruned to eliminate duplicates Z: 27 19.784 2.229 0.301 0.497 0.923 0.500 CB 1.454 31 residues pruned to eliminate duplicates Z: 7 5.729 1.762 0.233 0.705 0.833 0.667 N 1.072 Z: 9 8.320 1.771 0.294 0.756 0.875 0.500 N 1.168 7 residues pruned to eliminate duplicates Z: 17 7.992 1.793 0.243 0.464 0.750 0.375 N 1.240 25 residues pruned to eliminate duplicates Z: 13 10.137 1.739 0.299 0.730 0.833 0.667 N 1.263 9 residues pruned to eliminate duplicates Z: 12 7.063 1.687 0.343 0.546 0.818 0.455 N 1.098 13 residues pruned to eliminate duplicates Z: 9 8.060 1.717 0.440 0.651 1.000 0.500 N 1.001 9 residues pruned to eliminate duplicates Z: 12 10.168 1.799 0.389 0.624 0.909 0.455 CB 1.201 12 residues pruned to eliminate duplicates Z: 14 8.799 1.661 0.572 0.502 0.846 0.385 N 1.103 13 residues pruned to eliminate duplicates Z: 8 6.874 1.533 0.447 0.736 1.000 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 7 3.012 1.605 0.120 0.642 0.667 0.667 CB 0.899 7 residues pruned to eliminate duplicates Z: 8 14.704 1.919 0.491 0.695 1.000 0.286 CB 1.625 8 residues pruned to eliminate duplicates Z: 8 11.088 1.924 0.281 0.748 0.857 0.714 CB 1.590 8 residues pruned to eliminate duplicates Z: 7 7.324 1.848 0.167 0.523 0.833 0.167 CB 1.627 7 residues pruned to eliminate duplicates Z: 8 9.348 1.774 0.505 0.603 1.000 0.286 N 1.199 14 residues pruned to eliminate duplicates Z: 7 9.668 1.755 0.476 0.665 1.000 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 8 10.504 1.737 0.331 0.703 1.000 0.143 N 1.428 8 residues pruned to eliminate duplicates Z: 18 10.393 1.753 0.390 0.654 0.882 0.647 CB 1.016 18 residues pruned to eliminate duplicates Z: 12 14.377 1.890 0.587 0.819 0.909 0.636 CB 1.205 11 residues pruned to eliminate duplicates Z: 12 11.416 1.858 0.460 0.779 0.727 0.636 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 15.605 2.086 0.476 0.779 0.889 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 11 12.413 1.972 0.458 0.656 0.800 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 11 11.260 1.975 0.643 0.624 0.800 0.700 CB 1.221 11 residues pruned to eliminate duplicates Z: 9 3.212 1.858 0.353 0.132 0.625 0.250 N 1.144 9 residues pruned to eliminate duplicates Z: 6 3.495 2.036 0.032 0.349 1.000 0.600 N 0.876 6 residues pruned to eliminate duplicates Z: 8 8.618 1.923 0.546 0.507 0.857 0.429 CA 1.270 6 residues pruned to eliminate duplicates Z: 13 18.749 2.039 0.350 0.742 0.917 0.583 CB 1.726 13 residues pruned to eliminate duplicates Z: 11 10.892 2.043 0.870 0.423 0.800 0.400 N 1.221 11 residues pruned to eliminate duplicates Z: 15 20.637 1.985 0.521 0.654 1.000 0.500 CB 1.583 20 residues pruned to eliminate duplicates Z: 13 21.418 2.047 0.398 0.821 1.000 0.833 CB 1.637 13 residues pruned to eliminate duplicates Z: 10 12.939 1.992 0.654 0.596 0.778 0.556 CB 1.536 10 residues pruned to eliminate duplicates Z: 13 9.018 1.907 0.588 0.373 0.750 0.250 CB 1.313 13 residues pruned to eliminate duplicates Z: 8 6.030 1.890 0.467 0.347 0.857 0.143 CB 1.132 8 residues pruned to eliminate duplicates Z: 6 10.273 1.946 0.889 0.561 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 10 8.846 2.049 0.652 0.302 0.889 0.222 CB 1.222 10 residues pruned to eliminate duplicates Z: 8 4.817 1.707 0.590 0.322 0.714 0.429 CB 1.142 7 residues pruned to eliminate duplicates 361 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 34 D: 7 E: 6 F: 21 G: 9 H: 15 I: 9 J: 7 K: 32 L: 12 M: 19 N: 32 O: 24 P: 7 Q: 12 R: 32 S: 9 T: 42 U: 16 CC for partial structure against native data = 18.89 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.564, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3345 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 660 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 25.994 1.983 0.476 0.844 0.909 0.773 CB 1.549 B: 17 13.482 1.991 0.302 0.476 0.938 0.625 CB 1.422 C: 6 4.647 1.798 -0.140 0.825 0.800 0.800 N 1.268 D: 29 17.034 2.124 0.263 0.463 0.893 0.393 CB 1.395 E: 8 15.759 2.208 0.442 0.822 0.857 0.857 CB 1.651 F: 19 8.618 1.945 0.182 0.395 0.778 0.444 CB 1.269 19 residues pruned to eliminate duplicates G: 17 26.289 2.072 0.366 0.896 1.000 0.875 CB 1.663 17 residues pruned to eliminate duplicates H: 12 19.442 2.101 0.817 0.842 1.000 0.545 CB 1.144 I: 19 27.633 2.068 0.634 0.839 1.000 0.778 CB 1.441 19 residues pruned to eliminate duplicates J: 17 19.900 1.990 0.577 0.863 1.000 0.875 CB 1.163 6 residues pruned to eliminate duplicates K: 10 8.605 1.857 0.078 0.811 1.000 0.889 CB 1.092 L: 7 10.985 2.141 0.472 0.672 0.833 0.500 CB 1.457 7 residues pruned to eliminate duplicates M: 28 11.606 2.077 0.278 0.388 0.741 0.444 CB 1.278 28 residues pruned to eliminate duplicates N: 19 12.754 1.710 0.326 0.810 0.889 0.778 CB 1.139 O: 16 8.749 1.795 0.487 0.369 0.733 0.333 CB 1.328 16 residues pruned to eliminate duplicates P: 11 7.002 1.884 0.383 0.412 0.900 0.600 CB 1.036 11 residues pruned to eliminate duplicates Q: 11 12.979 2.039 0.135 0.820 0.900 0.800 CB 1.494 8 residues pruned to eliminate duplicates R: 25 25.276 1.831 0.900 0.910 1.000 0.792 CB 1.052 17 residues pruned to eliminate duplicates S: 19 14.939 2.009 0.198 0.506 0.889 0.722 CB 1.636 19 residues pruned to eliminate duplicates T: 10 11.688 1.874 0.545 0.762 0.889 0.778 CB 1.199 12 residues pruned to eliminate duplicates U: 11 9.664 1.681 0.150 0.837 0.900 0.800 N 1.314 11 residues pruned to eliminate duplicates V: 8 6.812 1.787 0.354 0.439 0.857 0.571 CB 1.321 W: 33 11.489 2.032 0.188 0.414 0.781 0.438 CB 1.178 33 residues pruned to eliminate duplicates X: 23 23.662 1.961 0.431 0.885 1.000 0.818 CB 1.298 23 residues pruned to eliminate duplicates Y: 7 4.406 1.895 0.629 0.737 0.833 0.500 CB 0.566 Z: 8 15.128 2.328 0.392 0.678 0.857 0.429 CB 1.748 8 residues pruned to eliminate duplicates Z: 8 4.002 1.924 0.194 0.480 0.571 0.429 CB 1.176 Z: 12 18.297 1.971 0.393 0.899 1.000 0.818 CB 1.437 12 residues pruned to eliminate duplicates Z: 14 20.593 1.927 0.667 0.852 1.000 0.846 CB 1.314 14 residues pruned to eliminate duplicates Z: 8 10.721 1.853 0.732 0.844 1.000 0.857 CB 0.940 Z: 10 16.038 1.955 0.675 0.799 0.889 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 11.117 1.847 0.484 0.728 1.000 1.000 CB 1.248 Z: 10 14.438 1.942 0.518 0.797 1.000 0.667 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 6.877 1.794 0.431 0.777 0.800 0.500 CB 0.829 10 residues pruned to eliminate duplicates Z: 12 11.126 1.750 0.629 0.877 1.000 0.636 CB 0.855 7 residues pruned to eliminate duplicates Z: 9 14.654 1.914 0.303 0.855 1.000 0.875 O 1.532 9 residues pruned to eliminate duplicates Z: 20 23.825 1.955 0.372 0.829 0.947 0.789 CB 1.618 20 residues pruned to eliminate duplicates Z: 7 11.558 2.207 0.383 0.574 0.833 0.500 CB 1.727 7 residues pruned to eliminate duplicates Z: 8 7.711 1.697 0.285 0.646 0.857 0.714 CB 1.361 Z: 9 9.076 1.999 0.734 0.274 0.875 0.375 CA 1.368 9 residues pruned to eliminate duplicates Z: 8 17.072 1.931 0.539 0.883 1.000 0.714 CB 1.570 9 residues pruned to eliminate duplicates Z: 7 4.050 1.634 0.371 0.441 0.667 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 2.024 1.724 -0.181 0.276 0.800 0.400 CB 1.033 Z: 20 22.113 2.027 0.453 0.596 1.000 0.684 CB 1.572 17 residues pruned to eliminate duplicates Z: 23 7.968 1.717 0.315 0.408 0.682 0.455 CB 1.216 Z: 29 11.038 1.891 0.347 0.390 0.750 0.536 CB 1.228 17 residues pruned to eliminate duplicates Z: 10 10.705 2.034 -0.095 0.824 0.889 0.667 CB 1.647 10 residues pruned to eliminate duplicates Z: 9 4.555 1.674 0.321 0.206 0.875 0.625 CB 1.179 Z: 7 10.081 2.284 0.169 0.631 0.833 0.667 CB 1.635 7 residues pruned to eliminate duplicates Z: 16 3.001 1.570 0.166 0.258 0.733 0.200 CB 0.761 6 1.655 1.734 0.175 0.304 0.600 0.400 CB 0.753 ? Z: 18 16.674 2.096 0.317 0.613 0.941 0.765 CB 1.399 18 residues pruned to eliminate duplicates Z: 9 10.668 1.967 0.590 0.796 0.750 0.625 CB 1.241 8 residues pruned to eliminate duplicates Z: 6 2.778 1.193 0.832 0.485 0.800 0.400 CB 0.721 Z: 7 3.658 1.813 0.313 0.758 0.833 0.667 CB 0.599 Z: 18 19.691 1.883 0.297 0.869 1.000 0.588 CB 1.428 18 residues pruned to eliminate duplicates Z: 8 7.230 1.903 0.200 0.862 1.000 1.000 CB 0.879 Z: 17 14.873 1.700 0.396 0.823 1.000 0.625 CB 1.185 17 residues pruned to eliminate duplicates Z: 7 5.302 1.813 0.373 0.697 0.667 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 5.253 1.460 0.375 0.390 1.000 0.400 O 1.315 Z: 12 4.050 1.621 0.540 0.221 0.818 0.182 CB 0.830 6 residues pruned to eliminate duplicates Z: 9 6.025 1.551 0.357 0.566 0.875 0.625 N 1.085 Z: 6 11.173 1.907 0.757 0.868 1.000 0.600 CB 1.090 Z: 8 13.931 2.004 1.051 0.722 0.857 0.429 CA 1.223 8 residues pruned to eliminate duplicates Z: 9 9.947 1.852 0.500 0.776 0.875 0.500 CB 1.134 10 residues pruned to eliminate duplicates Z: 7 5.570 1.587 0.311 0.717 0.667 0.333 N 1.347 Z: 6 9.671 2.261 0.503 0.616 0.800 0.600 N 1.425 6 residues pruned to eliminate duplicates Z: 7 9.278 1.986 0.434 0.751 0.833 0.500 N 1.276 7 residues pruned to eliminate duplicates Z: 8 5.786 1.766 0.320 0.718 1.000 0.714 CB 0.770 8 residues pruned to eliminate duplicates Z: 6 4.267 1.730 1.171 0.289 0.600 0.400 CB 1.072 Z: 6 4.249 1.582 0.261 0.424 0.800 0.400 CB 1.288 Z: 8 9.137 1.992 0.457 0.741 0.857 0.714 N 1.119 8 residues pruned to eliminate duplicates Z: 11 16.145 1.789 0.503 0.836 1.000 0.700 CB 1.422 10 residues pruned to eliminate duplicates Z: 7 15.211 2.048 0.546 0.710 1.000 0.500 CB 1.620 Z: 7 5.079 1.774 -0.146 0.659 0.833 0.500 CB 1.418 7 residues pruned to eliminate duplicates Z: 8 7.331 1.786 0.052 0.614 1.000 0.429 CB 1.324 7 residues pruned to eliminate duplicates Z: 6 4.024 1.885 0.131 0.861 1.000 1.000 CB 0.620 Z: 8 7.376 1.692 0.306 0.570 0.857 0.429 CB 1.375 9 residues pruned to eliminate duplicates Z: 10 14.370 1.942 0.452 0.875 0.889 0.889 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 7.518 1.611 0.494 0.815 0.889 0.444 CB 0.891 Z: 7 5.445 1.810 0.333 0.326 1.000 0.500 CB 1.115 5 residues pruned to eliminate duplicates Z: 8 10.697 1.974 0.671 0.645 0.857 0.571 CB 1.249 Z: 9 14.140 1.855 0.910 0.763 0.875 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 4.967 1.782 0.310 0.229 1.000 0.333 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 2.764 1.833 0.061 0.378 1.000 0.200 N 0.724 Z: 9 7.994 2.092 0.026 0.470 1.000 0.750 CB 1.358 16 residues pruned to eliminate duplicates Z: 8 6.272 1.786 0.503 0.743 0.857 0.571 CB 0.829 Z: 14 4.401 1.792 0.360 0.435 0.615 0.462 CB 0.871 6 residues pruned to eliminate duplicates Z: 8 5.142 1.788 0.237 0.423 0.714 0.429 CB 1.332 14 residues pruned to eliminate duplicates Z: 20 14.823 1.669 0.709 0.897 1.000 0.526 CB 0.853 20 residues pruned to eliminate duplicates Z: 8 6.106 1.776 0.278 0.377 1.000 0.429 CB 1.159 Z: 6 5.647 2.009 -0.293 0.851 1.000 0.600 CB 1.316 6 residues pruned to eliminate duplicates Z: 6 5.005 1.806 -0.019 0.381 1.000 0.400 N 1.435 Z: 7 5.028 1.622 0.008 0.818 1.000 0.667 O 0.953 7 residues pruned to eliminate duplicates Z: 11 3.433 1.532 0.121 0.805 1.000 0.700 CB 0.485 Z: 17 23.787 2.073 0.569 0.882 0.938 0.812 CB 1.411 17 residues pruned to eliminate duplicates Z: 19 5.283 1.691 0.138 0.292 0.722 0.167 CB 1.132 26 residues pruned to eliminate duplicates Z: 9 7.217 1.810 0.407 0.460 0.750 0.250 CB 1.391 11 residues pruned to eliminate duplicates Z: 9 3.307 1.679 -0.108 0.352 0.875 0.625 CB 1.047 Z: 7 2.966 1.652 0.195 0.234 0.833 0.500 N 1.002 Z: 6 3.120 1.656 0.525 0.319 0.600 0.400 CB 1.124 Z: 6 6.135 1.627 0.103 0.801 1.000 0.600 N 1.175 Z: 11 4.325 1.971 0.271 0.287 0.800 0.200 CB 0.868 11 residues pruned to eliminate duplicates Z: 12 5.502 1.843 0.053 0.351 0.727 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 9 6.868 1.703 0.525 0.622 0.750 0.625 N 1.111 7 residues pruned to eliminate duplicates Z: 9 5.631 1.896 0.649 0.606 0.625 0.500 CB 0.921 9 residues pruned to eliminate duplicates Z: 22 18.967 1.947 0.294 0.902 0.952 0.905 CB 1.230 22 residues pruned to eliminate duplicates Z: 8 6.099 1.603 0.480 0.838 1.000 0.571 N 0.726 8 residues pruned to eliminate duplicates Z: 7 5.551 1.608 0.651 0.880 1.000 0.833 CB 0.618 Z: 6 5.514 1.797 0.408 0.786 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 3.767 1.937 0.113 0.744 0.800 0.600 CB 0.785 Z: 18 16.147 2.046 0.177 0.559 1.000 0.647 CB 1.535 18 residues pruned to eliminate duplicates Z: 6 7.776 1.771 0.133 0.819 1.000 0.800 N 1.315 6 residues pruned to eliminate duplicates Z: 7 3.362 1.535 0.175 0.517 1.000 0.500 CB 0.748 Z: 6 10.470 2.014 0.476 0.793 0.800 0.800 CB 1.522 Z: 7 4.040 1.665 1.045 0.822 0.833 0.667 CB 0.440 7 residues pruned to eliminate duplicates Z: 12 4.588 1.647 0.095 0.310 0.818 0.455 CB 1.156 12 residues pruned to eliminate duplicates Z: 32 15.284 1.958 0.318 0.410 0.806 0.452 CB 1.448 30 residues pruned to eliminate duplicates Z: 6 2.474 1.458 0.782 0.377 0.400 0.400 CB 1.213 Z: 11 15.031 1.915 0.263 0.802 1.000 0.800 CB 1.509 11 residues pruned to eliminate duplicates Z: 8 4.227 1.795 0.796 0.125 0.571 0.429 N 1.388 Z: 7 4.957 1.739 0.094 0.388 1.000 0.833 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 3.956 1.415 0.404 0.496 1.000 0.600 CB 0.894 Z: 7 5.189 1.866 -0.067 0.723 0.833 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 7 7.774 1.782 0.075 0.868 1.000 0.833 CA 1.212 7 residues pruned to eliminate duplicates Z: 8 5.008 1.696 0.751 0.760 0.857 0.714 CB 0.590 7 residues pruned to eliminate duplicates Z: 8 13.064 2.016 0.417 0.887 1.000 0.714 CB 1.246 11 residues pruned to eliminate duplicates Z: 19 28.140 2.069 0.409 0.884 1.000 0.833 CB 1.644 19 residues pruned to eliminate duplicates Z: 8 4.010 1.557 0.186 0.432 0.714 0.571 CB 1.234 Z: 9 3.640 1.358 0.401 0.411 1.000 0.500 CB 0.743 Z: 12 4.373 1.511 0.532 0.363 0.818 0.636 CB 0.806 6 residues pruned to eliminate duplicates Z: 16 6.047 1.511 0.591 0.419 0.667 0.200 CB 1.060 Z: 7 3.797 1.686 0.029 0.448 1.000 0.667 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 3.063 1.469 0.841 0.232 0.667 0.333 N 0.947 Z: 7 5.265 1.643 0.284 0.483 1.000 0.667 CB 1.036 Z: 9 6.773 1.834 0.167 0.588 0.750 0.375 N 1.372 7 residues pruned to eliminate duplicates Z: 7 3.784 1.607 -0.048 0.546 1.000 0.667 CB 0.966 7 residues pruned to eliminate duplicates Z: 20 11.755 1.753 0.438 0.753 0.789 0.474 CB 1.082 20 residues pruned to eliminate duplicates Z: 8 4.610 1.814 0.358 0.406 0.714 0.286 CB 1.093 10 residues pruned to eliminate duplicates Z: 18 10.417 2.014 0.140 0.387 0.882 0.706 CB 1.406 18 residues pruned to eliminate duplicates Z: 16 9.654 1.567 0.308 0.877 0.933 0.733 N 0.947 10 residues pruned to eliminate duplicates Z: 6 6.156 1.876 -0.073 0.691 1.000 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 12 20.918 2.007 0.920 0.805 0.818 0.818 N 1.533 13 residues pruned to eliminate duplicates Z: 7 4.448 1.927 -0.034 0.840 0.833 0.667 CB 0.874 7 residues pruned to eliminate duplicates 7 1.686 1.275 0.404 0.289 0.667 0.333 N 0.731 ? Z: 9 3.986 1.612 0.183 0.327 0.750 0.375 O 1.191 4 residues pruned to eliminate duplicates Z: 8 12.097 1.816 0.842 0.725 0.857 0.571 CB 1.302 8 residues pruned to eliminate duplicates 6 1.351 1.384 0.377 0.300 0.600 0.400 N 0.660 ? Z: 6 5.367 1.561 0.411 0.775 1.000 0.800 CB 0.855 Z: 6 2.841 1.329 0.661 0.484 0.800 0.600 N 0.731 6 residues pruned to eliminate duplicates Z: 8 6.500 1.706 -0.102 0.828 1.000 0.857 O 1.207 8 residues pruned to eliminate duplicates Z: 10 5.355 1.860 1.158 0.838 0.889 0.778 CB 0.374 Z: 6 2.495 1.721 0.870 0.100 0.600 0.600 C 0.963 Z: 8 4.802 1.698 1.029 0.213 0.571 0.286 O 1.294 Z: 9 15.622 2.217 0.194 0.761 1.000 0.750 CB 1.654 9 residues pruned to eliminate duplicates Z: 8 3.997 1.699 -0.037 0.421 1.000 0.429 N 1.002 Z: 14 10.697 2.049 0.180 0.569 0.769 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 6 2.445 1.576 0.043 0.100 1.000 0.400 N 1.109 6 1.969 1.469 -0.147 0.342 1.000 0.600 O 0.835 ? Z: 21 11.440 1.663 0.227 0.796 0.850 0.450 CB 1.138 17 residues pruned to eliminate duplicates Z: 12 8.133 1.766 0.811 0.527 0.636 0.545 CB 1.173 12 residues pruned to eliminate duplicates Z: 9 7.095 1.609 0.430 0.668 0.875 0.375 CB 1.066 7 residues pruned to eliminate duplicates Z: 9 13.677 1.977 0.438 0.870 1.000 0.875 CB 1.241 9 residues pruned to eliminate duplicates Z: 10 9.788 1.823 0.414 0.762 0.889 0.556 CB 1.128 8 residues pruned to eliminate duplicates Z: 7 6.734 1.778 0.217 0.715 1.000 0.500 N 1.045 7 residues pruned to eliminate duplicates Z: 14 6.052 1.738 -0.068 0.452 0.923 0.385 CB 1.178 14 residues pruned to eliminate duplicates Z: 12 3.409 1.545 0.285 0.094 0.818 0.273 CB 1.065 Z: 6 8.935 1.749 0.764 0.757 0.800 0.400 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 5.369 1.753 0.846 0.668 0.600 0.200 CB 1.059 4 residues pruned to eliminate duplicates Z: 15 18.991 1.949 0.285 0.803 1.000 0.857 CB 1.556 15 residues pruned to eliminate duplicates Z: 8 5.434 1.605 0.039 0.774 1.000 0.429 CB 0.967 Z: 6 7.793 1.976 0.464 0.450 1.000 0.400 CB 1.268 Z: 7 3.303 1.571 -0.020 0.627 1.000 0.833 CB 0.777 Z: 6 6.389 1.725 0.741 0.469 0.800 0.600 CB 1.227 Z: 11 7.229 1.748 0.152 0.723 0.900 0.600 CB 1.032 11 residues pruned to eliminate duplicates Z: 7 4.379 1.526 0.558 0.243 0.833 0.333 CB 1.214 Z: 6 3.727 1.768 0.394 0.248 0.600 0.200 CB 1.505 6 residues pruned to eliminate duplicates Z: 12 4.446 1.603 0.682 0.309 0.545 0.364 N 1.127 11 residues pruned to eliminate duplicates Z: 11 17.271 1.916 0.612 0.852 1.000 1.000 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 7.752 1.740 0.292 0.649 0.889 0.889 N 1.125 10 residues pruned to eliminate duplicates Z: 6 4.150 1.664 0.017 0.680 0.800 0.800 N 1.162 6 residues pruned to eliminate duplicates 6 1.890 1.511 -0.024 0.786 1.000 0.600 CB 0.446 ? Z: 6 3.626 1.405 0.019 0.456 1.000 0.400 O 1.184 7 0.971 1.696 -0.209 0.086 0.500 0.333 CB 1.009 ? 6 1.775 1.281 -0.047 0.299 0.800 0.600 CA 1.017 ? Z: 8 2.831 1.604 0.313 0.359 0.571 0.286 CB 1.035 Z: 6 2.216 1.360 0.531 0.258 0.600 0.400 O 1.046 Z: 6 5.924 1.822 0.858 0.335 1.000 0.600 CB 0.937 Z: 8 7.561 1.607 0.425 0.653 1.000 0.286 CB 1.083 6 residues pruned to eliminate duplicates Z: 7 3.853 1.591 0.496 0.240 0.833 0.333 CB 1.072 Z: 12 15.231 1.852 0.218 0.833 1.000 0.727 CB 1.528 13 residues pruned to eliminate duplicates 6 1.112 1.392 0.358 0.298 0.600 0.600 CB 0.549 ? Z: 8 7.537 1.375 1.029 0.496 1.000 0.857 CB 1.026 6 1.181 1.466 0.241 0.299 0.400 0.400 CB 0.908 ? 6 1.933 1.588 0.601 0.777 0.800 0.600 CB 0.333 ? Z: 9 5.537 1.598 0.834 0.402 0.875 0.500 N 0.847 Z: 20 13.934 1.752 0.355 0.635 0.947 0.737 CB 1.253 20 residues pruned to eliminate duplicates Z: 8 6.917 1.607 0.307 0.609 1.000 0.571 CB 1.122 Z: 17 20.292 1.958 0.646 0.817 0.938 0.812 CB 1.275 17 residues pruned to eliminate duplicates Z: 7 4.362 1.327 0.808 0.736 0.833 0.833 CB 0.721 6 1.811 1.521 -0.186 0.471 0.800 0.400 CB 0.842 ? Z: 7 2.132 1.296 0.375 0.375 0.667 0.500 CB 0.837 Z: 12 4.529 1.496 0.665 0.281 0.818 0.364 CB 0.858 12 residues pruned to eliminate duplicates 6 1.141 1.222 -0.205 0.445 0.800 0.400 N 0.695 ? Z: 8 2.356 1.309 0.190 0.221 0.857 0.429 CB 0.925 Z: 11 4.225 1.673 0.637 0.174 0.700 0.300 CB 1.033 Z: 10 2.378 1.271 0.428 0.214 0.778 0.444 CB 0.786 Z: 6 4.485 2.084 0.104 0.479 0.800 0.200 CB 1.114 6 residues pruned to eliminate duplicates Z: 10 3.584 1.680 0.492 0.544 0.889 0.444 CB 0.514 Z: 7 3.163 1.788 0.211 0.408 0.667 0.333 CB 0.985 7 residues pruned to eliminate duplicates Z: 12 4.228 1.877 0.286 0.202 0.818 0.364 CB 0.919 12 residues pruned to eliminate duplicates Z: 8 3.096 1.468 0.520 0.285 0.571 0.429 N 1.168 Z: 8 7.735 1.693 0.272 0.626 0.857 0.429 N 1.407 8 residues pruned to eliminate duplicates Z: 6 4.785 1.687 -0.082 0.634 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 4.903 1.385 0.578 0.612 1.000 0.800 CB 0.902 7 residues pruned to eliminate duplicates Z: 7 3.565 1.405 0.344 0.531 0.833 0.500 CB 0.897 Z: 6 3.238 1.753 -0.165 0.677 0.800 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 6.072 1.680 0.303 0.718 1.000 0.800 CB 1.018 5 residues pruned to eliminate duplicates Z: 6 2.815 1.167 0.366 0.562 1.000 0.600 CB 0.744 Z: 14 8.667 1.728 1.088 0.286 0.692 0.308 CB 1.225 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.947 1.157 0.400 0.400 1.000 0.600 N 0.597 ? Z: 6 4.093 1.687 0.426 0.537 0.800 0.400 N 0.917 6 residues pruned to eliminate duplicates Z: 14 8.317 1.798 0.129 0.409 1.000 0.308 CB 1.250 17 residues pruned to eliminate duplicates Z: 9 3.312 1.693 0.050 0.361 0.625 0.250 N 1.224 9 residues pruned to eliminate duplicates Z: 9 3.832 1.698 0.119 0.354 0.750 0.000 CB 1.113 9 residues pruned to eliminate duplicates Z: 18 8.084 1.894 0.172 0.310 0.765 0.235 CB 1.426 18 residues pruned to eliminate duplicates Z: 31 14.098 1.910 0.195 0.430 0.833 0.400 CB 1.455 30 residues pruned to eliminate duplicates Z: 6 7.863 1.580 0.817 0.647 1.000 1.000 N 1.068 6 residues pruned to eliminate duplicates Z: 23 16.638 2.016 0.180 0.560 0.955 0.545 CB 1.474 20 residues pruned to eliminate duplicates Z: 6 2.614 1.762 -0.032 0.219 0.800 0.400 CA 1.192 6 residues pruned to eliminate duplicates Z: 17 13.173 1.941 0.415 0.392 0.875 0.562 CB 1.537 17 residues pruned to eliminate duplicates Z: 32 16.760 1.977 0.334 0.428 0.871 0.452 CB 1.411 58 residues pruned to eliminate duplicates Z: 6 13.869 1.883 0.689 0.826 1.000 0.600 CA 1.471 6 residues pruned to eliminate duplicates Z: 27 18.255 2.001 0.298 0.535 0.923 0.538 CB 1.442 27 residues pruned to eliminate duplicates Z: 23 15.421 1.950 0.374 0.476 0.864 0.455 CB 1.455 23 residues pruned to eliminate duplicates Z: 15 13.793 2.065 0.018 0.701 1.000 0.714 CB 1.459 17 residues pruned to eliminate duplicates Z: 6 2.074 1.341 -0.181 0.409 1.000 0.600 N 0.929 Z: 7 3.263 1.402 0.455 0.286 0.833 0.833 O 0.996 Z: 6 4.528 1.595 0.254 0.492 1.000 1.000 CB 1.021 5 residues pruned to eliminate duplicates Z: 8 8.509 1.606 0.514 0.840 0.857 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 7.122 1.705 0.326 0.694 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 5.716 1.732 0.280 0.563 0.750 0.375 N 1.143 9 residues pruned to eliminate duplicates Z: 13 6.226 1.588 0.582 0.428 0.667 0.250 N 1.157 13 residues pruned to eliminate duplicates Z: 15 10.980 1.778 0.533 0.625 0.857 0.571 N 1.117 15 residues pruned to eliminate duplicates Z: 8 6.658 1.568 0.671 0.587 0.857 0.429 N 1.030 8 residues pruned to eliminate duplicates Z: 16 13.831 1.802 0.408 0.780 0.933 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 16 15.970 1.793 0.479 0.793 0.933 0.600 CB 1.288 16 residues pruned to eliminate duplicates Z: 12 7.462 1.695 0.419 0.571 0.727 0.455 CB 1.201 12 residues pruned to eliminate duplicates Z: 16 14.493 1.802 0.476 0.812 0.867 0.733 CB 1.237 16 residues pruned to eliminate duplicates Z: 18 7.908 1.777 0.589 0.513 0.647 0.353 N 1.036 18 residues pruned to eliminate duplicates Z: 16 11.428 1.822 0.433 0.595 0.867 0.467 N 1.191 16 residues pruned to eliminate duplicates Z: 20 13.720 1.794 0.322 0.644 0.842 0.316 N 1.378 20 residues pruned to eliminate duplicates Z: 9 14.190 1.946 0.641 0.746 0.875 0.500 CB 1.441 9 residues pruned to eliminate duplicates Z: 16 14.647 1.819 0.460 0.635 1.000 0.400 N 1.254 16 residues pruned to eliminate duplicates Z: 17 11.231 1.731 0.271 0.658 0.875 0.500 CB 1.260 17 residues pruned to eliminate duplicates Z: 19 17.425 1.827 0.423 0.651 0.944 0.556 CB 1.453 18 residues pruned to eliminate duplicates Z: 21 16.039 1.764 0.376 0.785 0.950 0.600 CB 1.211 21 residues pruned to eliminate duplicates Z: 20 16.353 1.779 0.391 0.809 0.947 0.737 CB 1.223 20 residues pruned to eliminate duplicates Z: 10 4.083 1.426 0.664 0.251 0.667 0.444 N 1.145 8 residues pruned to eliminate duplicates Z: 7 10.103 2.020 0.486 0.612 0.833 0.333 N 1.482 7 residues pruned to eliminate duplicates Z: 12 7.517 1.847 0.625 0.456 0.818 0.455 CB 0.966 12 residues pruned to eliminate duplicates Z: 7 7.944 2.115 0.178 0.578 0.833 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 8 8.820 2.046 0.225 0.539 1.000 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 5.767 1.812 0.216 0.367 0.750 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 12 6.691 1.784 0.336 0.418 0.818 0.545 N 1.127 12 residues pruned to eliminate duplicates Z: 10 4.771 1.638 0.276 0.343 0.889 0.444 CB 1.015 6 residues pruned to eliminate duplicates 6 1.657 1.321 0.158 0.565 0.600 0.200 CB 0.758 ? Z: 6 4.220 1.455 -0.003 0.759 1.000 0.600 N 1.034 Z: 13 7.244 1.570 -0.034 0.608 1.000 0.417 CB 1.245 22 residues pruned to eliminate duplicates Z: 10 7.973 1.671 0.062 0.667 1.000 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 9 8.672 1.667 0.431 0.703 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 6 7.000 1.687 0.331 0.699 1.000 0.600 N 1.162 5 residues pruned to eliminate duplicates Z: 7 8.324 1.640 0.538 0.713 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 9.779 1.621 0.510 0.687 1.000 0.375 N 1.190 9 residues pruned to eliminate duplicates Z: 7 10.633 1.820 0.443 0.650 1.000 0.500 N 1.437 6 residues pruned to eliminate duplicates Z: 10 10.433 1.711 0.484 0.750 0.889 0.667 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 8.994 1.716 0.594 0.567 0.857 0.429 N 1.359 8 residues pruned to eliminate duplicates Z: 10 10.876 1.673 0.586 0.533 1.000 0.444 N 1.322 10 residues pruned to eliminate duplicates Z: 9 6.967 1.687 0.371 0.519 0.875 0.375 N 1.195 9 residues pruned to eliminate duplicates Z: 21 9.376 1.710 0.377 0.328 0.850 0.350 CB 1.264 22 residues pruned to eliminate duplicates Z: 6 7.282 2.063 0.591 0.761 1.000 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 7 12.702 1.937 0.738 0.719 1.000 0.500 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 10.318 1.934 0.498 0.619 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 7 10.057 1.903 0.579 0.721 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 4.019 1.877 -0.058 0.488 0.800 0.400 CB 1.286 6 1.224 1.488 0.493 0.256 0.400 0.200 O 0.816 ? Z: 6 2.954 1.603 0.437 0.443 0.600 0.400 O 1.014 Z: 6 5.131 1.608 0.599 0.545 1.000 0.200 CB 0.854 Z: 7 5.161 1.435 0.673 0.630 0.833 0.333 N 0.932 4 residues pruned to eliminate duplicates Z: 8 6.255 1.350 0.312 0.747 1.000 0.714 CB 1.070 4 residues pruned to eliminate duplicates Z: 9 6.536 1.314 0.815 0.609 0.875 0.375 N 0.998 9 residues pruned to eliminate duplicates Z: 8 2.558 1.321 0.532 0.754 0.714 0.571 N 0.534 8 residues pruned to eliminate duplicates 7 1.334 1.467 0.504 0.405 0.500 0.333 N 0.546 ? Z: 8 3.773 1.671 0.219 0.574 0.857 0.429 CB 0.760 Z: 7 6.504 1.726 0.408 0.823 0.833 0.667 CB 0.990 6 residues pruned to eliminate duplicates Z: 10 8.994 1.742 0.368 0.748 1.000 0.556 CB 1.007 9 residues pruned to eliminate duplicates Z: 10 8.342 1.744 0.343 0.751 1.000 0.333 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 7.673 1.785 0.450 0.517 0.857 0.429 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 10.095 1.688 0.404 0.744 1.000 0.444 CB 1.142 9 residues pruned to eliminate duplicates Z: 8 6.011 1.735 0.267 0.728 1.000 0.571 CB 0.842 8 residues pruned to eliminate duplicates Z: 7 5.369 1.661 0.363 0.617 0.833 0.500 CB 1.041 5 residues pruned to eliminate duplicates Z: 6 3.424 1.579 0.490 0.514 1.000 0.400 CB 0.642 6 residues pruned to eliminate duplicates Z: 6 4.309 1.746 0.507 0.271 0.800 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 4.255 1.749 -0.071 0.716 0.800 0.400 CB 1.205 5 residues pruned to eliminate duplicates Z: 8 5.143 1.737 0.321 0.494 0.857 0.143 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 4.657 1.725 0.345 0.573 0.667 0.333 CB 0.935 10 residues pruned to eliminate duplicates Z: 9 7.439 1.673 0.223 0.796 0.875 0.250 N 1.134 7 residues pruned to eliminate duplicates Z: 12 9.599 1.741 0.309 0.801 1.000 0.909 CB 0.976 15 residues pruned to eliminate duplicates Z: 13 8.112 1.620 0.661 0.811 0.917 0.750 CB 0.724 13 residues pruned to eliminate duplicates Z: 11 6.047 1.721 0.565 0.552 0.800 0.600 CB 0.844 9 residues pruned to eliminate duplicates Z: 6 6.645 1.987 0.097 0.783 1.000 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 10 5.664 1.652 0.341 0.422 0.778 0.222 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 6.586 1.675 0.347 0.374 0.818 0.273 CB 1.231 12 residues pruned to eliminate duplicates Z: 11 8.044 1.632 0.947 0.541 0.700 0.400 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 4.885 1.605 0.375 0.565 1.000 0.556 CB 0.693 10 residues pruned to eliminate duplicates Z: 7 8.585 1.747 0.719 0.653 0.833 0.667 CB 1.214 7 residues pruned to eliminate duplicates 6 1.708 1.418 0.542 0.392 0.600 0.000 N 0.652 ? Z: 6 7.114 2.031 0.467 0.613 0.800 0.400 N 1.199 6 residues pruned to eliminate duplicates Z: 12 16.379 2.141 0.275 0.646 1.000 0.818 CB 1.579 12 residues pruned to eliminate duplicates Z: 10 18.057 2.173 0.276 0.761 1.000 0.778 CB 1.720 10 residues pruned to eliminate duplicates Z: 17 19.198 1.934 0.423 0.696 0.938 0.562 CB 1.556 17 residues pruned to eliminate duplicates Z: 13 21.201 2.112 0.375 0.808 1.000 0.750 CB 1.611 13 residues pruned to eliminate duplicates Z: 12 15.408 1.958 0.345 0.855 1.000 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 9 9.081 1.899 0.533 0.642 0.750 0.625 N 1.288 9 residues pruned to eliminate duplicates Z: 9 9.143 2.053 0.242 0.672 0.750 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 6 7.888 2.265 0.629 0.654 1.000 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 18 11.561 1.926 0.581 0.503 0.824 0.471 CB 1.115 18 residues pruned to eliminate duplicates Z: 13 10.836 1.987 0.441 0.807 0.917 0.750 CB 0.912 13 residues pruned to eliminate duplicates Z: 16 16.920 1.993 0.597 0.880 1.000 0.867 CB 0.994 16 residues pruned to eliminate duplicates Z: 13 9.761 2.005 0.287 0.732 0.917 0.667 CB 0.967 13 residues pruned to eliminate duplicates Z: 13 13.601 1.842 0.788 0.755 0.917 0.833 CB 1.037 13 residues pruned to eliminate duplicates Z: 8 3.244 1.599 0.525 0.333 0.714 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 16 14.315 1.842 0.712 0.653 0.867 0.800 CB 1.173 17 residues pruned to eliminate duplicates Z: 8 14.967 2.075 0.751 0.803 0.857 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 16 12.117 1.824 0.805 0.644 0.800 0.600 CB 1.038 16 residues pruned to eliminate duplicates Z: 16 14.876 1.781 0.768 0.685 0.867 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 23 26.133 1.917 0.792 0.858 0.909 0.636 CB 1.314 23 residues pruned to eliminate duplicates Z: 23 9.035 1.832 0.387 0.423 0.818 0.591 CB 1.003 23 residues pruned to eliminate duplicates Z: 14 5.947 1.635 0.665 0.320 0.846 0.462 CB 0.874 12 residues pruned to eliminate duplicates Z: 6 2.450 1.052 0.879 0.456 0.800 0.600 C 0.725 6 residues pruned to eliminate duplicates Z: 13 7.980 1.674 0.602 0.589 0.750 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 7.819 1.509 0.687 0.805 0.800 0.600 N 1.316 6 residues pruned to eliminate duplicates Z: 22 23.252 2.017 0.409 0.836 0.952 0.762 CB 1.404 22 residues pruned to eliminate duplicates Z: 20 28.791 2.105 0.634 0.859 0.947 0.737 CB 1.492 20 residues pruned to eliminate duplicates Z: 11 16.028 2.030 0.566 0.800 0.900 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 11 15.010 2.093 0.581 0.730 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 15 6.975 1.902 0.528 0.542 0.571 0.286 CB 1.078 15 residues pruned to eliminate duplicates Z: 18 23.183 2.116 0.454 0.858 0.941 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 19 30.896 2.093 0.677 0.902 1.000 0.889 CB 1.480 19 residues pruned to eliminate duplicates Z: 20 26.240 2.057 0.528 0.806 1.000 0.737 CB 1.467 20 residues pruned to eliminate duplicates Z: 22 17.593 1.857 0.479 0.690 0.905 0.714 CB 1.298 22 residues pruned to eliminate duplicates Z: 22 23.097 2.011 0.727 0.723 0.905 0.571 CB 1.311 22 residues pruned to eliminate duplicates Z: 23 29.463 2.025 0.762 0.871 1.000 0.818 CB 1.284 24 residues pruned to eliminate duplicates Z: 15 30.562 2.146 0.802 0.893 1.000 0.857 CB 1.517 15 residues pruned to eliminate duplicates Z: 23 29.950 1.915 0.735 0.864 1.000 0.727 CB 1.410 23 residues pruned to eliminate duplicates Z: 14 13.059 1.914 0.402 0.633 0.846 0.615 CB 1.408 14 residues pruned to eliminate duplicates Z: 12 17.517 2.095 0.477 0.736 0.909 0.727 N 1.519 12 residues pruned to eliminate duplicates Z: 11 11.327 1.975 0.400 0.545 0.900 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 18 14.656 1.955 0.312 0.695 0.824 0.588 N 1.408 18 residues pruned to eliminate duplicates Z: 14 21.054 1.903 0.866 0.637 0.923 0.538 CB 1.568 18 residues pruned to eliminate duplicates Z: 12 23.633 1.998 0.941 0.825 0.909 0.818 CB 1.525 13 residues pruned to eliminate duplicates Z: 12 22.187 2.010 0.679 0.878 1.000 0.909 CB 1.439 11 residues pruned to eliminate duplicates Z: 16 23.025 2.007 0.632 0.858 0.933 0.867 N 1.432 16 residues pruned to eliminate duplicates Z: 11 16.267 2.052 0.525 0.815 0.800 0.700 N 1.563 11 residues pruned to eliminate duplicates Z: 8 7.231 1.681 0.659 0.576 0.857 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 11.111 2.092 0.361 0.792 0.800 0.600 CB 1.689 6 residues pruned to eliminate duplicates Z: 6 9.414 1.900 0.815 0.707 1.000 0.600 CB 1.012 12 residues pruned to eliminate duplicates Z: 12 25.671 2.195 0.931 0.795 1.000 0.636 CB 1.410 12 residues pruned to eliminate duplicates Z: 13 20.070 2.117 0.683 0.855 1.000 0.917 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 20.564 2.081 1.097 0.757 0.917 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 12 22.703 2.141 0.933 0.821 1.000 0.727 CB 1.252 12 residues pruned to eliminate duplicates Z: 14 18.566 2.030 0.841 0.629 0.846 0.462 CB 1.443 14 residues pruned to eliminate duplicates Z: 14 20.969 2.024 0.997 0.754 0.923 0.385 CB 1.243 14 residues pruned to eliminate duplicates Z: 13 22.657 2.112 1.117 0.804 0.917 0.667 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 20.452 2.052 0.860 0.821 1.000 0.833 CB 1.171 13 residues pruned to eliminate duplicates Z: 15 6.718 1.863 0.610 0.424 0.643 0.429 CB 1.007 15 residues pruned to eliminate duplicates Z: 12 23.454 2.236 1.224 0.757 0.818 0.818 CB 1.383 13 residues pruned to eliminate duplicates Z: 6 3.733 1.427 0.322 0.308 1.000 0.400 O 1.095 7 residues pruned to eliminate duplicates Z: 9 5.187 1.480 0.362 0.349 0.875 0.250 O 1.225 9 residues pruned to eliminate duplicates Z: 17 10.598 1.830 0.387 0.406 0.812 0.375 N 1.419 17 residues pruned to eliminate duplicates Z: 17 9.578 1.919 0.312 0.438 0.750 0.375 CB 1.352 17 residues pruned to eliminate duplicates Z: 11 14.322 2.063 0.601 0.474 0.900 0.400 N 1.564 11 residues pruned to eliminate duplicates Z: 12 13.852 2.052 0.561 0.435 0.909 0.455 CB 1.533 12 residues pruned to eliminate duplicates Z: 10 14.654 2.232 0.537 0.518 0.889 0.444 CB 1.574 10 residues pruned to eliminate duplicates Z: 14 9.233 1.856 0.264 0.438 0.769 0.308 CB 1.513 14 residues pruned to eliminate duplicates Z: 14 9.392 1.980 0.488 0.378 0.692 0.308 CB 1.454 14 residues pruned to eliminate duplicates Z: 6 8.096 2.213 0.255 0.557 0.800 0.400 N 1.543 6 residues pruned to eliminate duplicates Z: 27 19.236 2.210 0.272 0.490 0.923 0.423 CB 1.469 27 residues pruned to eliminate duplicates Z: 9 12.860 2.299 0.345 0.588 0.875 0.375 CB 1.545 9 residues pruned to eliminate duplicates Z: 22 19.041 2.233 0.471 0.513 0.857 0.524 CB 1.458 22 residues pruned to eliminate duplicates Z: 25 13.389 2.188 0.268 0.450 0.750 0.333 CB 1.382 25 residues pruned to eliminate duplicates Z: 29 17.474 2.147 0.220 0.493 0.929 0.464 CB 1.367 29 residues pruned to eliminate duplicates Z: 23 14.465 2.122 0.167 0.524 0.909 0.273 CB 1.338 23 residues pruned to eliminate duplicates Z: 23 11.938 2.106 0.229 0.454 0.773 0.318 CB 1.334 23 residues pruned to eliminate duplicates Z: 18 13.564 2.180 0.185 0.473 0.941 0.529 CB 1.391 18 residues pruned to eliminate duplicates Z: 17 12.466 2.181 0.219 0.443 0.875 0.500 CB 1.421 17 residues pruned to eliminate duplicates Z: 23 17.874 2.251 0.131 0.518 0.955 0.545 CB 1.540 23 residues pruned to eliminate duplicates Z: 24 14.888 2.205 0.265 0.424 0.826 0.522 CB 1.457 24 residues pruned to eliminate duplicates Z: 24 11.331 2.169 0.104 0.431 0.783 0.435 CB 1.354 24 residues pruned to eliminate duplicates Z: 27 15.032 2.150 0.212 0.420 0.846 0.423 CB 1.454 27 residues pruned to eliminate duplicates Z: 25 13.610 2.179 0.181 0.458 0.833 0.333 CB 1.353 25 residues pruned to eliminate duplicates Z: 25 13.542 2.238 0.135 0.476 0.792 0.458 CB 1.409 25 residues pruned to eliminate duplicates Z: 17 10.808 2.023 0.160 0.468 0.875 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 7 11.909 1.818 0.680 0.682 1.000 0.500 O 1.346 6 residues pruned to eliminate duplicates Z: 9 11.383 1.691 0.655 0.757 0.875 0.500 O 1.307 7 residues pruned to eliminate duplicates Z: 8 7.988 1.717 0.483 0.737 0.857 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 7.312 1.851 0.486 0.498 0.857 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 7 5.370 1.694 0.239 0.591 0.833 0.167 N 1.150 7 residues pruned to eliminate duplicates Z: 8 6.791 1.753 0.140 0.627 0.857 0.286 CB 1.330 8 residues pruned to eliminate duplicates Z: 7 8.722 1.835 0.407 0.669 0.833 0.667 N 1.417 7 residues pruned to eliminate duplicates Z: 16 7.953 1.833 0.199 0.623 0.867 0.667 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 6.863 2.002 0.062 0.806 1.000 0.857 CB 0.935 8 residues pruned to eliminate duplicates Z: 7 7.558 2.045 0.233 0.843 1.000 0.833 CB 0.911 7 residues pruned to eliminate duplicates Z: 6 9.270 2.242 0.175 0.864 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 17 10.847 2.012 0.070 0.598 0.875 0.500 CB 1.311 23 residues pruned to eliminate duplicates Z: 18 10.662 1.901 0.086 0.602 0.882 0.353 CB 1.288 18 residues pruned to eliminate duplicates Z: 16 8.938 1.880 0.227 0.559 0.800 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 8 3.390 1.875 0.008 0.348 0.571 0.286 N 1.399 8 residues pruned to eliminate duplicates Z: 6 4.492 1.882 0.117 0.487 0.800 0.400 N 1.211 6 residues pruned to eliminate duplicates Z: 8 7.552 1.913 0.099 0.688 0.857 0.429 N 1.334 8 residues pruned to eliminate duplicates Z: 11 6.083 1.831 0.075 0.353 0.900 0.100 CB 1.273 10 residues pruned to eliminate duplicates Z: 8 7.359 1.769 0.530 0.620 0.714 0.571 N 1.284 8 residues pruned to eliminate duplicates Z: 11 4.915 1.757 0.151 0.371 0.700 0.300 N 1.262 9 residues pruned to eliminate duplicates Z: 9 8.813 1.865 0.274 0.609 0.875 0.250 N 1.351 9 residues pruned to eliminate duplicates Z: 11 5.375 1.777 0.175 0.473 0.600 0.100 CB 1.394 11 residues pruned to eliminate duplicates Z: 14 5.122 1.663 0.188 0.319 0.692 0.077 N 1.269 14 residues pruned to eliminate duplicates Z: 10 4.911 1.591 0.397 0.256 0.778 0.222 N 1.253 8 residues pruned to eliminate duplicates Z: 10 9.011 1.676 0.606 0.600 0.889 0.556 N 1.142 10 residues pruned to eliminate duplicates Z: 10 6.488 1.653 0.547 0.551 0.889 0.444 N 0.905 10 residues pruned to eliminate duplicates Z: 10 5.009 1.699 0.233 0.458 0.778 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 11 6.818 1.695 0.151 0.614 0.900 0.400 CB 1.102 11 residues pruned to eliminate duplicates Z: 7 2.703 1.749 0.090 0.308 0.667 0.333 N 1.074 7 residues pruned to eliminate duplicates Z: 15 9.107 1.715 0.344 0.565 0.929 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 12 7.942 1.781 0.304 0.540 0.818 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 16 9.672 1.678 0.346 0.614 0.867 0.400 N 1.145 16 residues pruned to eliminate duplicates Z: 14 4.451 1.776 0.254 0.429 0.769 0.538 CB 0.776 14 residues pruned to eliminate duplicates Z: 12 5.163 1.711 0.315 0.504 0.818 0.545 CB 0.842 12 residues pruned to eliminate duplicates Z: 21 10.879 1.791 0.237 0.550 0.850 0.400 CB 1.230 31 residues pruned to eliminate duplicates Z: 6 2.410 1.555 0.997 0.428 0.600 0.200 N 0.623 6 residues pruned to eliminate duplicates Z: 20 12.138 1.813 0.517 0.470 0.842 0.474 N 1.240 20 residues pruned to eliminate duplicates Z: 18 5.916 1.655 0.470 0.399 0.647 0.353 CB 1.013 18 residues pruned to eliminate duplicates Z: 10 8.518 1.874 0.462 0.623 0.778 0.556 CB 1.187 10 residues pruned to eliminate duplicates Z: 11 10.072 1.820 0.806 0.428 0.800 0.400 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 9.010 2.033 0.440 0.707 1.000 1.000 CB 1.041 7 residues pruned to eliminate duplicates Z: 8 16.745 2.067 0.657 0.769 1.000 1.000 CB 1.456 8 residues pruned to eliminate duplicates Z: 7 5.124 1.870 0.283 0.440 0.833 0.500 N 1.113 Z: 13 9.087 1.654 0.360 0.790 1.000 0.833 CB 0.904 20 residues pruned to eliminate duplicates Z: 9 5.202 1.811 0.302 0.657 0.750 0.250 CB 0.899 Z: 13 20.366 1.970 0.609 0.666 1.000 0.667 N 1.590 13 residues pruned to eliminate duplicates Z: 13 18.401 1.907 0.508 0.643 1.000 0.750 N 1.616 13 residues pruned to eliminate duplicates Z: 9 15.374 1.971 0.496 0.763 0.875 0.750 O 1.669 9 residues pruned to eliminate duplicates Z: 8 11.995 2.081 0.775 0.553 0.857 0.714 N 1.360 8 residues pruned to eliminate duplicates Z: 11 11.233 1.874 0.462 0.637 0.900 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 14.585 2.092 0.342 0.667 1.000 0.900 CA 1.408 11 residues pruned to eliminate duplicates Z: 12 15.215 1.832 0.635 0.742 0.909 0.727 CB 1.357 10 residues pruned to eliminate duplicates Z: 12 18.216 1.972 0.640 0.794 0.909 0.636 N 1.444 12 residues pruned to eliminate duplicates Z: 7 4.835 1.776 0.562 0.379 0.667 0.167 N 1.214 7 residues pruned to eliminate duplicates Z: 7 8.474 1.868 0.843 0.562 0.833 0.167 N 1.136 7 residues pruned to eliminate duplicates Z: 11 7.041 1.887 0.877 0.338 0.800 0.300 CB 0.938 11 residues pruned to eliminate duplicates Z: 8 12.040 1.997 0.956 0.517 0.857 0.286 N 1.337 8 residues pruned to eliminate duplicates 359 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 7 E: 8 F: 7 G: 31 H: 22 I: 15 J: 18 K: 13 L: 12 M: 17 N: 31 O: 23 P: 7 Q: 12 R: 37 S: 9 T: 20 U: 22 V: 16 W: 9 CC for partial structure against native data = 16.68 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.508, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3365 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 665 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.932 2.037 0.815 0.803 0.917 0.833 CB 1.630 B: 23 27.564 2.068 0.490 0.870 1.000 0.864 CB 1.392 C: 13 22.010 1.980 0.521 0.821 1.000 0.583 O 1.597 13 residues pruned to eliminate duplicates D: 23 10.324 1.896 0.279 0.307 0.773 0.273 CB 1.456 E: 14 12.763 2.055 0.342 0.505 0.923 0.692 CB 1.384 F: 28 16.981 2.012 0.312 0.467 0.889 0.444 CB 1.440 16 residues pruned to eliminate duplicates G: 14 5.238 1.667 0.327 0.302 0.615 0.308 N 1.330 H: 12 15.573 1.928 0.492 0.829 0.909 0.727 N 1.350 13 residues pruned to eliminate duplicates I: 23 15.415 2.156 0.210 0.475 0.864 0.364 CB 1.496 11 residues pruned to eliminate duplicates J: 10 10.602 1.723 0.222 0.664 1.000 0.556 N 1.442 K: 17 11.594 1.920 0.038 0.622 0.875 0.438 CB 1.482 17 residues pruned to eliminate duplicates L: 11 11.054 2.092 0.377 0.544 0.900 0.500 CB 1.291 M: 10 10.185 2.066 0.449 0.394 0.889 0.556 CA 1.427 7 residues pruned to eliminate duplicates N: 38 12.105 1.902 0.261 0.275 0.811 0.324 CB 1.321 39 residues pruned to eliminate duplicates O: 21 22.303 2.005 0.467 0.863 0.900 0.900 CB 1.382 21 residues pruned to eliminate duplicates P: 21 8.504 1.850 0.241 0.385 0.700 0.200 CB 1.337 14 residues pruned to eliminate duplicates Q: 7 12.687 2.207 0.466 0.659 0.833 0.667 CB 1.657 7 residues pruned to eliminate duplicates R: 10 18.022 1.939 1.117 0.920 1.000 0.778 CB 1.031 S: 6 3.746 1.853 -0.045 0.556 1.000 0.800 CB 0.896 T: 6 3.434 1.832 -0.105 0.510 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates U: 10 5.103 1.819 0.617 0.740 0.778 0.333 CB 0.600 V: 9 7.785 1.893 0.205 0.619 0.875 0.625 CB 1.232 W: 10 7.312 2.013 0.409 0.478 0.667 0.333 N 1.318 10 residues pruned to eliminate duplicates X: 9 3.279 1.648 0.061 0.661 0.875 0.625 CB 0.653 Y: 8 7.758 1.913 0.265 0.774 0.857 0.571 CB 1.110 Z: 6 4.810 1.610 0.080 0.499 1.000 0.800 N 1.238 Z: 8 7.992 1.784 0.463 0.437 1.000 0.571 CB 1.236 6 residues pruned to eliminate duplicates Z: 14 21.842 1.933 0.748 0.767 1.000 0.462 CB 1.414 17 residues pruned to eliminate duplicates Z: 12 14.057 1.818 0.975 0.864 1.000 1.000 CB 0.865 Z: 7 7.943 1.956 0.736 0.512 0.833 0.500 CB 1.132 Z: 7 5.185 1.710 0.611 0.715 0.667 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 23 22.837 1.963 0.814 0.848 0.955 0.773 CB 1.063 20 residues pruned to eliminate duplicates Z: 19 22.384 2.012 0.531 0.897 1.000 0.833 CB 1.226 19 residues pruned to eliminate duplicates Z: 21 15.191 1.764 0.366 0.821 0.950 0.650 CB 1.123 Z: 9 7.869 1.771 0.085 0.577 1.000 0.625 CB 1.345 9 residues pruned to eliminate duplicates Z: 20 25.754 2.059 0.501 0.850 0.947 0.842 CB 1.495 20 residues pruned to eliminate duplicates Z: 7 3.860 2.023 0.083 0.801 0.833 0.667 CB 0.664 6 residues pruned to eliminate duplicates Z: 8 6.637 1.630 0.580 0.757 0.857 0.571 CB 0.905 Z: 18 12.640 1.735 0.436 0.744 0.882 0.529 CB 1.121 18 residues pruned to eliminate duplicates Z: 24 21.410 1.874 0.873 0.857 1.000 0.522 CB 0.937 23 residues pruned to eliminate duplicates Z: 7 4.993 1.699 0.662 0.475 0.833 0.667 N 0.888 Z: 8 6.170 1.752 0.387 0.609 0.714 0.571 CB 1.212 Z: 24 28.666 1.890 1.064 0.883 1.000 0.696 CB 1.108 24 residues pruned to eliminate duplicates Z: 17 8.282 1.952 0.146 0.390 0.750 0.375 CB 1.385 17 residues pruned to eliminate duplicates Z: 24 22.897 1.948 0.638 0.871 0.957 0.783 CB 1.141 24 residues pruned to eliminate duplicates Z: 26 12.726 2.110 0.326 0.371 0.760 0.240 CB 1.375 26 residues pruned to eliminate duplicates Z: 8 14.368 2.119 0.227 0.802 1.000 0.857 CB 1.604 7 residues pruned to eliminate duplicates Z: 15 17.366 1.917 0.376 0.831 0.929 0.786 O 1.423 15 residues pruned to eliminate duplicates Z: 9 7.048 1.853 0.744 0.707 0.750 0.375 CB 0.852 9 residues pruned to eliminate duplicates Z: 7 7.451 2.001 0.037 0.776 0.833 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 17 8.178 1.907 0.348 0.465 0.812 0.562 N 1.014 Z: 10 5.275 1.581 0.264 0.368 0.889 0.556 CB 1.140 Z: 7 7.819 2.118 0.337 0.556 0.667 0.333 CB 1.601 7 residues pruned to eliminate duplicates Z: 19 5.493 1.652 0.344 0.239 0.833 0.444 CB 0.947 12 residues pruned to eliminate duplicates Z: 24 10.270 1.877 0.165 0.303 0.826 0.304 N 1.478 24 residues pruned to eliminate duplicates Z: 8 12.571 1.901 0.754 0.853 0.857 0.714 N 1.229 8 residues pruned to eliminate duplicates Z: 6 13.864 1.881 0.938 0.798 1.000 1.000 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 10.450 2.019 0.793 0.822 1.000 1.000 CB 0.977 Z: 14 20.751 1.934 0.664 0.794 0.923 0.692 CB 1.497 14 residues pruned to eliminate duplicates Z: 8 6.336 1.871 0.383 0.626 0.857 0.571 CB 0.959 Z: 6 5.426 1.681 0.808 0.542 0.600 0.600 CB 1.277 6 1.210 1.573 0.179 0.744 0.800 0.800 CB 0.293 ? Z: 8 7.940 1.746 0.330 0.742 0.857 0.571 CB 1.214 Z: 14 11.999 1.894 0.335 0.852 0.923 0.846 CB 1.054 Z: 7 7.430 1.875 0.304 0.502 1.000 0.667 CB 1.238 Z: 23 22.897 1.995 0.455 0.886 1.000 0.682 CB 1.213 23 residues pruned to eliminate duplicates Z: 9 9.615 1.945 0.586 0.845 0.875 0.625 CB 0.937 Z: 7 2.877 1.666 0.101 0.341 0.833 0.500 CB 0.914 Z: 26 19.729 2.004 0.327 0.507 0.920 0.600 CB 1.602 23 residues pruned to eliminate duplicates Z: 10 11.633 1.896 0.309 0.704 0.889 0.556 CB 1.459 8 residues pruned to eliminate duplicates Z: 29 19.512 2.039 0.283 0.551 0.929 0.500 CB 1.444 32 residues pruned to eliminate duplicates Z: 20 13.581 1.744 0.365 0.811 0.947 0.737 CB 1.053 20 residues pruned to eliminate duplicates Z: 6 2.495 1.552 0.563 0.826 0.800 0.800 CB 0.433 Z: 22 13.299 1.726 0.450 0.730 0.857 0.571 CB 1.100 22 residues pruned to eliminate duplicates Z: 7 8.524 1.801 0.146 0.698 1.000 0.667 CB 1.408 Z: 12 14.027 1.897 0.512 0.793 0.818 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 18 25.079 2.012 0.348 0.860 0.941 0.824 O 1.753 18 residues pruned to eliminate duplicates Z: 21 15.851 1.705 0.277 0.796 0.900 0.800 CB 1.396 21 residues pruned to eliminate duplicates Z: 9 16.630 1.910 0.408 0.801 1.000 0.875 N 1.680 9 residues pruned to eliminate duplicates Z: 19 10.354 1.658 0.511 0.792 0.889 0.500 CB 0.848 19 residues pruned to eliminate duplicates Z: 20 22.221 1.959 0.578 0.846 0.895 0.579 CB 1.369 20 residues pruned to eliminate duplicates Z: 13 17.786 2.023 0.414 0.866 1.000 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 10 8.076 1.713 1.079 0.676 0.778 0.444 CB 0.826 10 residues pruned to eliminate duplicates Z: 10 10.468 1.891 0.403 0.414 1.000 0.778 CB 1.439 Z: 7 8.565 1.619 0.525 0.770 1.000 1.000 CA 1.116 Z: 10 7.014 1.691 0.466 0.839 0.889 0.556 CB 0.792 8 residues pruned to eliminate duplicates Z: 14 18.350 2.021 0.435 0.876 1.000 1.000 CB 1.276 14 residues pruned to eliminate duplicates Z: 6 2.831 1.709 0.516 0.272 0.600 0.200 CB 1.055 Z: 9 8.049 1.733 0.378 0.659 1.000 0.750 CB 1.028 Z: 15 11.156 1.848 0.721 0.774 0.929 0.571 CB 0.792 13 residues pruned to eliminate duplicates Z: 8 6.560 1.650 0.306 0.643 1.000 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 12 16.498 1.931 0.639 0.804 0.909 0.545 N 1.326 11 residues pruned to eliminate duplicates Z: 8 4.802 1.676 0.370 0.652 0.714 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 8.282 1.760 0.401 0.649 1.000 0.400 CA 1.308 6 residues pruned to eliminate duplicates Z: 7 8.755 2.089 -0.077 0.888 1.000 1.000 CB 1.336 Z: 20 7.889 1.764 0.224 0.344 0.895 0.526 CB 1.110 Z: 10 8.590 1.787 0.301 0.623 0.889 0.333 N 1.234 9 residues pruned to eliminate duplicates Z: 31 20.982 2.020 0.394 0.542 0.867 0.533 CB 1.506 29 residues pruned to eliminate duplicates Z: 8 11.115 1.857 0.498 0.786 1.000 0.857 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 9.526 1.838 0.731 0.647 0.857 0.714 CB 1.151 Z: 12 2.977 1.573 0.508 0.260 0.636 0.273 CB 0.782 Z: 8 7.708 1.643 0.389 0.662 0.857 0.714 CB 1.282 7 residues pruned to eliminate duplicates Z: 14 23.168 1.967 0.542 0.788 1.000 0.538 CB 1.645 24 residues pruned to eliminate duplicates 6 1.728 1.463 0.339 0.448 0.600 0.400 N 0.694 ? Z: 6 7.029 1.928 0.207 0.666 1.000 0.800 CB 1.159 Z: 9 13.172 2.064 0.584 0.610 0.875 0.625 CB 1.466 14 residues pruned to eliminate duplicates Z: 13 5.810 1.657 0.185 0.355 0.833 0.500 CB 1.198 Z: 7 7.246 1.647 0.318 0.640 1.000 0.667 CA 1.195 7 residues pruned to eliminate duplicates Z: 8 5.453 1.779 0.095 0.555 1.000 0.571 CB 1.003 Z: 9 6.615 1.758 0.251 0.625 0.875 0.500 CB 1.080 9 residues pruned to eliminate duplicates Z: 9 2.269 1.676 0.010 0.273 0.625 0.375 CB 0.981 9 residues pruned to eliminate duplicates Z: 8 8.251 2.031 0.006 0.876 1.000 0.714 CB 1.109 7 residues pruned to eliminate duplicates Z: 11 14.904 2.079 0.984 0.646 0.900 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 22 27.610 2.073 0.430 0.916 1.000 0.810 CB 1.435 22 residues pruned to eliminate duplicates Z: 10 7.110 1.767 0.395 0.636 0.889 0.778 CB 0.952 8 residues pruned to eliminate duplicates Z: 10 4.770 1.619 0.707 0.290 0.667 0.333 CB 1.092 Z: 8 7.930 2.044 0.254 0.567 0.714 0.714 CB 1.534 11 residues pruned to eliminate duplicates Z: 16 25.418 2.025 0.597 0.852 0.933 0.867 N 1.608 16 residues pruned to eliminate duplicates Z: 7 6.058 1.707 0.458 0.756 0.833 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 22 27.768 2.073 0.428 0.876 1.000 0.714 CB 1.488 22 residues pruned to eliminate duplicates Z: 11 20.832 2.242 0.393 0.720 1.000 0.700 CB 1.730 9 residues pruned to eliminate duplicates Z: 13 4.730 1.607 0.575 0.360 0.583 0.417 CB 1.076 Z: 8 7.056 1.767 0.117 0.716 1.000 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 5.314 1.924 0.275 0.436 0.714 0.429 CB 1.225 Z: 8 10.329 1.981 0.236 0.713 0.857 0.571 CB 1.534 Z: 19 8.121 1.708 0.468 0.574 0.889 0.500 CB 0.800 19 residues pruned to eliminate duplicates Z: 14 8.761 1.924 0.274 0.485 0.923 0.692 CB 1.090 14 residues pruned to eliminate duplicates Z: 10 3.617 1.594 0.107 0.315 0.889 0.444 CB 0.944 8 1.991 1.705 0.208 0.475 0.714 0.571 CB 0.525 ? Z: 7 3.568 1.736 -0.061 0.410 1.000 0.833 CB 0.983 Z: 9 6.865 1.889 0.013 0.690 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 3.307 1.710 0.037 0.396 0.667 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 12 12.249 1.749 0.357 0.736 1.000 0.818 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 9.280 1.883 0.570 0.863 1.000 0.900 CB 0.728 10 residues pruned to eliminate duplicates Z: 21 11.824 2.038 0.133 0.324 0.900 0.250 CB 1.543 21 residues pruned to eliminate duplicates Z: 8 6.025 1.810 0.567 0.677 0.714 0.429 CB 0.955 Z: 6 2.566 1.743 0.338 0.550 0.800 0.600 CB 0.586 6 1.688 1.203 0.744 0.218 0.600 0.400 N 0.835 ? Z: 9 10.192 1.974 0.304 0.861 1.000 0.750 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 6.729 2.139 0.203 0.650 0.800 0.800 CA 1.271 6 residues pruned to eliminate duplicates Z: 10 3.610 1.735 0.161 0.308 0.778 0.667 CB 0.951 8 residues pruned to eliminate duplicates Z: 8 3.324 1.821 0.282 0.404 0.714 0.286 CB 0.833 8 residues pruned to eliminate duplicates Z: 12 4.357 1.780 -0.148 0.423 0.818 0.273 CB 1.147 12 residues pruned to eliminate duplicates Z: 9 5.457 1.738 0.137 0.627 0.750 0.375 CB 1.156 10 residues pruned to eliminate duplicates Z: 7 3.206 1.381 0.342 0.830 1.000 0.833 CB 0.531 Z: 6 4.884 1.631 0.088 0.659 0.800 0.400 O 1.327 6 residues pruned to eliminate duplicates Z: 13 5.567 1.629 0.205 0.534 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 5.707 1.798 0.130 0.483 1.000 0.667 CB 1.167 Z: 6 4.033 1.561 -0.024 0.637 1.000 0.600 N 1.040 Z: 10 6.426 2.113 0.439 0.267 0.667 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 8 5.908 1.556 0.306 0.735 1.000 0.857 CB 0.889 3 residues pruned to eliminate duplicates Z: 6 7.738 1.871 0.064 0.797 1.000 0.600 CB 1.340 6 residues pruned to eliminate duplicates Z: 11 13.887 1.719 0.533 0.800 1.000 0.800 CB 1.282 11 residues pruned to eliminate duplicates Z: 7 4.342 1.547 0.533 0.819 1.000 0.833 CB 0.567 Z: 7 6.165 1.696 0.327 0.607 0.833 0.833 CA 1.213 7 residues pruned to eliminate duplicates Z: 7 4.550 1.754 0.190 0.392 0.833 0.833 O 1.197 10 residues pruned to eliminate duplicates Z: 8 5.019 1.685 0.738 0.634 0.714 0.571 CB 0.800 Z: 9 9.450 1.830 0.407 0.668 1.000 0.625 CB 1.110 6 residues pruned to eliminate duplicates Z: 9 6.415 1.863 0.249 0.608 0.750 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 12 8.830 1.795 0.282 0.865 1.000 0.818 CB 0.847 8 residues pruned to eliminate duplicates Z: 10 7.325 1.767 0.501 0.498 0.778 0.333 N 1.186 12 residues pruned to eliminate duplicates 7 1.316 1.268 0.423 0.378 0.500 0.500 CB 0.679 ? Z: 6 4.837 1.953 -0.064 0.864 0.800 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 3.295 1.540 0.695 0.293 0.600 0.600 CB 1.187 6 1.781 1.415 1.104 0.298 0.600 0.600 CB 0.558 ? Z: 8 8.248 1.802 0.721 0.648 0.857 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 6.883 1.531 0.573 0.553 0.857 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 9 8.714 1.563 0.438 0.738 0.875 0.750 O 1.266 9 residues pruned to eliminate duplicates Z: 7 5.789 1.820 -0.071 0.591 1.000 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 8 8.332 1.760 0.298 0.765 1.000 0.857 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 6.707 1.748 0.450 0.753 0.833 0.833 CB 1.035 7 residues pruned to eliminate duplicates Z: 23 22.820 1.924 0.507 0.907 0.955 0.773 CB 1.250 23 residues pruned to eliminate duplicates Z: 9 3.091 1.659 0.069 0.164 0.750 0.500 CB 1.239 Z: 26 12.394 1.985 0.345 0.377 0.840 0.240 CB 1.261 26 residues pruned to eliminate duplicates Z: 6 4.550 1.641 0.227 0.843 1.000 1.000 CB 0.752 Z: 8 4.348 1.668 0.155 0.633 1.000 0.286 CB 0.753 8 residues pruned to eliminate duplicates Z: 14 12.439 1.858 0.336 0.742 0.769 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 6 3.582 1.471 0.191 0.383 1.000 0.400 N 1.036 Z: 9 20.521 2.076 0.568 0.872 1.000 0.750 CB 1.624 9 residues pruned to eliminate duplicates 6 1.297 1.862 -0.284 0.157 0.600 0.400 N 1.105 ? Z: 6 3.246 1.440 0.910 0.290 0.800 0.600 N 0.836 Z: 7 2.987 1.631 0.278 0.678 0.500 0.500 CB 0.993 7 residues pruned to eliminate duplicates Z: 8 3.340 1.571 0.157 0.311 0.857 0.429 CB 1.000 Z: 17 18.087 1.994 0.392 0.900 0.875 0.875 CB 1.330 17 residues pruned to eliminate duplicates Z: 6 3.619 1.324 0.782 0.405 0.800 0.600 N 0.948 Z: 11 10.736 1.840 0.685 0.580 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 6 3.048 1.539 0.046 0.592 0.800 0.400 O 0.969 5 residues pruned to eliminate duplicates Z: 14 7.137 2.079 0.298 0.350 0.846 0.538 CB 1.019 10 residues pruned to eliminate duplicates Z: 25 14.178 2.154 0.277 0.442 0.875 0.375 CB 1.277 25 residues pruned to eliminate duplicates Z: 10 5.019 1.769 0.221 0.777 1.000 0.444 CB 0.606 Z: 8 5.427 1.359 0.488 0.861 0.857 0.714 N 0.870 6 residues pruned to eliminate duplicates Z: 7 3.322 1.845 0.018 0.269 0.833 0.667 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 5.657 1.689 0.402 0.530 0.857 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 4.558 1.335 0.446 0.511 0.750 0.500 O 1.101 7 residues pruned to eliminate duplicates Z: 7 5.156 1.723 0.354 0.505 0.833 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 17 11.245 1.934 0.212 0.485 0.812 0.438 CB 1.499 30 residues pruned to eliminate duplicates Z: 8 5.859 1.595 0.035 0.472 1.000 0.571 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 9.388 2.044 0.049 0.822 1.000 1.000 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 4.590 1.605 0.469 0.888 1.000 0.857 CB 0.530 Z: 8 2.294 1.474 0.341 0.484 0.571 0.429 CB 0.780 Z: 6 2.505 1.039 0.318 0.622 1.000 0.800 C 0.729 Z: 8 4.658 1.681 0.499 0.461 0.857 0.429 CB 0.848 Z: 6 5.123 1.589 0.214 0.499 1.000 1.000 N 1.189 6 1.788 1.084 0.426 0.420 0.800 0.400 N 0.703 ? Z: 7 4.707 2.047 0.538 0.477 0.667 0.500 CB 0.936 Z: 15 7.078 1.773 0.332 0.312 0.786 0.214 CB 1.255 15 residues pruned to eliminate duplicates Z: 21 16.016 1.738 0.411 0.799 0.950 0.750 CB 1.184 20 residues pruned to eliminate duplicates Z: 6 4.066 1.899 -0.013 0.556 0.800 0.800 CB 1.148 Z: 7 3.048 1.424 0.786 0.248 0.667 0.333 CB 0.982 Z: 13 12.854 1.846 0.177 0.854 0.917 0.750 CB 1.376 13 residues pruned to eliminate duplicates Z: 6 6.268 1.682 0.154 0.643 1.000 0.400 N 1.263 Z: 7 5.000 1.442 0.545 0.789 0.667 0.333 CB 1.067 Z: 7 4.073 1.574 0.105 0.399 0.833 0.333 O 1.276 Z: 7 6.733 1.619 0.445 0.449 1.000 0.500 N 1.238 7 residues pruned to eliminate duplicates Z: 7 3.121 1.780 0.092 0.464 0.833 0.333 CB 0.816 7 residues pruned to eliminate duplicates 6 1.922 1.464 0.208 0.195 0.800 0.400 CB 0.874 ? Z: 13 6.516 1.448 0.332 0.773 0.917 0.417 CB 0.836 13 residues pruned to eliminate duplicates Z: 9 5.653 2.166 0.110 0.475 1.000 0.625 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 8.731 1.853 0.147 0.577 1.000 0.571 N 1.443 8 residues pruned to eliminate duplicates Z: 11 5.253 1.737 0.177 0.446 0.900 0.600 CB 0.954 11 residues pruned to eliminate duplicates Z: 6 3.446 1.662 0.694 0.100 0.800 0.600 CB 1.139 Z: 14 7.181 1.920 -0.011 0.409 1.000 0.154 CB 1.154 14 residues pruned to eliminate duplicates Z: 7 2.936 1.540 0.104 0.718 1.000 0.833 CB 0.579 7 residues pruned to eliminate duplicates Z: 11 3.617 1.617 0.135 0.236 0.700 0.500 O 1.210 11 residues pruned to eliminate duplicates Z: 8 3.312 1.698 -0.061 0.572 0.857 0.571 CB 0.855 Z: 10 2.472 1.073 0.580 0.356 0.667 0.444 N 0.852 Z: 8 8.617 1.964 0.062 0.765 0.857 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 12 6.538 1.495 0.603 0.407 0.818 0.455 N 1.109 7 residues pruned to eliminate duplicates Z: 11 6.006 1.719 0.374 0.396 0.800 0.300 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 2.691 1.617 0.323 0.272 0.571 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 18.047 1.979 0.827 0.893 1.000 0.889 CB 1.195 10 residues pruned to eliminate duplicates Z: 7 3.477 1.756 0.763 0.775 1.000 0.667 CB 0.360 7 residues pruned to eliminate duplicates Z: 6 2.936 1.418 0.581 0.483 0.600 0.600 O 0.993 Z: 16 28.702 1.978 0.831 0.865 1.000 0.800 N 1.499 16 residues pruned to eliminate duplicates Z: 30 17.735 1.925 0.458 0.499 0.828 0.414 CB 1.419 30 residues pruned to eliminate duplicates Z: 8 10.967 1.888 0.379 0.683 1.000 0.429 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 5.171 1.558 0.443 0.377 0.889 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 3.304 1.345 0.555 0.499 0.800 0.600 CB 0.884 Z: 8 3.816 1.665 0.052 0.436 0.714 0.429 CB 1.232 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 14.073 2.053 1.047 0.842 0.800 0.600 CB 1.395 6 residues pruned to eliminate duplicates Z: 7 10.122 1.856 0.726 0.824 0.833 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 12.721 1.773 0.517 0.853 1.000 0.833 CB 1.427 7 residues pruned to eliminate duplicates Z: 7 13.981 2.090 0.657 0.883 1.000 1.000 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 6.560 1.538 0.597 0.411 1.000 0.800 CA 1.311 12 residues pruned to eliminate duplicates Z: 7 8.916 1.972 0.188 0.728 0.833 0.833 CB 1.519 7 residues pruned to eliminate duplicates Z: 7 5.167 1.691 0.471 0.433 1.000 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 10.262 1.925 0.528 0.628 1.000 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 3.630 1.412 0.366 0.482 1.000 0.400 CB 0.858 6 residues pruned to eliminate duplicates Z: 14 6.842 1.909 -0.017 0.288 0.923 0.231 CB 1.390 14 residues pruned to eliminate duplicates Z: 15 9.287 1.889 0.249 0.346 0.929 0.071 CB 1.339 15 residues pruned to eliminate duplicates Z: 13 8.287 1.922 0.306 0.242 0.917 0.250 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 8.175 1.985 0.280 0.378 0.769 0.154 CB 1.322 14 residues pruned to eliminate duplicates Z: 23 14.544 2.015 0.317 0.322 0.909 0.227 CB 1.562 23 residues pruned to eliminate duplicates Z: 7 2.535 1.202 0.618 0.384 0.833 0.333 CB 0.722 7 residues pruned to eliminate duplicates Z: 28 10.971 1.849 0.282 0.338 0.778 0.370 CB 1.367 28 residues pruned to eliminate duplicates Z: 21 12.261 1.990 0.229 0.330 0.900 0.250 N 1.502 21 residues pruned to eliminate duplicates Z: 31 20.302 2.055 0.333 0.495 0.867 0.400 CB 1.568 31 residues pruned to eliminate duplicates Z: 31 20.246 2.026 0.295 0.524 0.900 0.400 CB 1.529 32 residues pruned to eliminate duplicates Z: 6 5.992 1.442 0.877 0.338 1.000 1.000 CB 1.181 6 residues pruned to eliminate duplicates Z: 24 17.637 2.085 0.194 0.570 0.913 0.609 CB 1.513 24 residues pruned to eliminate duplicates Z: 28 18.798 2.050 0.388 0.457 0.889 0.519 CB 1.494 28 residues pruned to eliminate duplicates Z: 33 16.425 1.995 0.168 0.475 0.875 0.469 CB 1.462 33 residues pruned to eliminate duplicates Z: 23 16.758 2.035 0.322 0.446 0.909 0.500 CB 1.545 23 residues pruned to eliminate duplicates Z: 31 17.963 2.041 0.170 0.518 0.900 0.433 CB 1.500 31 residues pruned to eliminate duplicates Z: 29 21.042 2.070 0.368 0.504 0.929 0.464 CB 1.507 29 residues pruned to eliminate duplicates Z: 30 16.302 2.048 0.197 0.483 0.897 0.483 CB 1.401 30 residues pruned to eliminate duplicates Z: 32 15.979 1.991 0.343 0.479 0.806 0.419 CB 1.361 32 residues pruned to eliminate duplicates Z: 21 14.476 2.036 0.196 0.501 0.850 0.450 CB 1.563 21 residues pruned to eliminate duplicates Z: 32 18.562 2.051 0.348 0.446 0.839 0.452 CB 1.519 32 residues pruned to eliminate duplicates Z: 32 17.840 2.057 0.267 0.414 0.871 0.290 CB 1.545 32 residues pruned to eliminate duplicates Z: 29 19.589 2.042 0.298 0.517 0.964 0.429 CB 1.425 29 residues pruned to eliminate duplicates Z: 20 14.276 1.671 0.695 0.464 0.895 0.263 CB 1.340 20 residues pruned to eliminate duplicates Z: 20 10.926 1.691 0.442 0.568 0.737 0.368 N 1.307 20 residues pruned to eliminate duplicates Z: 17 11.613 1.694 0.379 0.594 0.875 0.375 N 1.298 Z: 6 3.670 1.615 0.597 0.791 1.000 0.400 CB 0.493 6 residues pruned to eliminate duplicates Z: 7 6.039 1.618 0.497 0.712 0.833 0.333 N 1.008 7 residues pruned to eliminate duplicates Z: 18 16.582 1.801 0.430 0.708 1.000 0.706 CB 1.294 35 residues pruned to eliminate duplicates Z: 11 14.315 1.897 0.428 0.667 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 16 12.089 1.787 0.369 0.700 0.867 0.533 CB 1.227 16 residues pruned to eliminate duplicates Z: 14 14.740 1.760 0.731 0.700 0.923 0.769 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 10.753 1.817 0.549 0.581 0.909 0.545 CB 1.172 12 residues pruned to eliminate duplicates Z: 13 12.096 1.775 0.643 0.729 0.917 0.750 CB 1.062 13 residues pruned to eliminate duplicates Z: 13 11.031 1.774 0.652 0.511 0.833 0.750 N 1.290 13 residues pruned to eliminate duplicates Z: 13 11.063 1.817 0.385 0.656 0.833 0.500 CB 1.317 13 residues pruned to eliminate duplicates Z: 12 11.267 1.820 0.581 0.603 0.818 0.636 N 1.309 12 residues pruned to eliminate duplicates Z: 15 13.125 1.810 0.334 0.678 0.929 0.714 CB 1.329 15 residues pruned to eliminate duplicates Z: 13 13.466 1.925 0.380 0.765 0.833 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 12 11.066 1.924 0.269 0.690 0.818 0.455 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 11.856 1.881 0.367 0.650 0.833 0.500 CB 1.388 13 residues pruned to eliminate duplicates Z: 22 13.301 1.725 0.420 0.722 0.857 0.619 CB 1.131 22 residues pruned to eliminate duplicates Z: 10 3.993 1.667 0.327 0.339 0.889 0.667 CB 0.807 9 residues pruned to eliminate duplicates Z: 8 4.689 1.649 -0.032 0.474 0.857 0.714 N 1.331 6 residues pruned to eliminate duplicates Z: 10 5.012 1.648 0.126 0.424 0.889 0.556 N 1.096 10 residues pruned to eliminate duplicates Z: 17 7.156 1.718 0.011 0.505 0.875 0.562 CB 1.172 19 residues pruned to eliminate duplicates Z: 9 7.064 1.798 0.008 0.679 0.875 0.750 N 1.336 9 residues pruned to eliminate duplicates Z: 11 6.158 1.797 -0.115 0.581 1.000 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 13 6.738 1.801 -0.017 0.442 1.000 0.417 CB 1.167 13 residues pruned to eliminate duplicates Z: 9 11.815 1.885 0.294 0.711 1.000 0.875 CB 1.414 9 residues pruned to eliminate duplicates Z: 7 6.622 1.723 0.471 0.598 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 7 10.659 1.766 0.564 0.536 1.000 0.500 N 1.522 7 residues pruned to eliminate duplicates Z: 6 5.641 1.835 0.226 0.576 0.800 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 14 5.577 1.768 0.214 0.266 0.769 0.154 CB 1.222 14 residues pruned to eliminate duplicates Z: 9 8.371 1.741 0.155 0.522 1.000 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 9.734 1.969 0.217 0.651 1.000 0.600 CA 1.578 7 residues pruned to eliminate duplicates Z: 6 9.931 1.949 0.338 0.654 1.000 0.800 CA 1.475 6 residues pruned to eliminate duplicates Z: 11 7.584 1.660 0.421 0.469 1.000 0.500 N 1.049 13 residues pruned to eliminate duplicates Z: 10 9.251 1.773 0.236 0.572 0.889 0.444 CA 1.476 9 residues pruned to eliminate duplicates Z: 10 11.267 1.803 0.330 0.589 1.000 0.556 N 1.438 10 residues pruned to eliminate duplicates Z: 10 7.936 1.621 0.214 0.541 1.000 0.556 CA 1.292 9 residues pruned to eliminate duplicates Z: 7 3.414 1.683 0.204 0.348 0.667 0.500 N 1.217 4 residues pruned to eliminate duplicates Z: 6 3.132 1.546 0.295 0.449 0.800 0.000 O 0.922 Z: 6 3.830 1.834 0.188 0.299 0.800 0.200 CB 1.230 6 residues pruned to eliminate duplicates Z: 15 5.013 1.841 0.239 0.220 0.714 0.143 CB 1.142 21 residues pruned to eliminate duplicates Z: 12 4.452 1.703 0.136 0.395 0.727 0.455 CB 1.066 Z: 9 4.754 1.494 0.666 0.605 0.625 0.375 N 0.978 18 residues pruned to eliminate duplicates Z: 9 8.997 1.687 0.572 0.695 0.875 0.500 N 1.148 9 residues pruned to eliminate duplicates Z: 17 9.684 1.698 0.407 0.546 0.812 0.438 CB 1.193 17 residues pruned to eliminate duplicates Z: 12 11.063 1.508 0.692 0.726 1.000 0.455 N 1.066 9 residues pruned to eliminate duplicates Z: 10 9.090 1.583 0.501 0.769 1.000 0.667 N 1.005 11 residues pruned to eliminate duplicates Z: 12 7.957 1.498 0.581 0.742 0.818 0.636 N 0.998 12 residues pruned to eliminate duplicates Z: 14 8.023 1.703 0.351 0.534 0.769 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 25 9.422 1.728 0.176 0.358 0.875 0.417 CB 1.261 25 residues pruned to eliminate duplicates 8 1.930 1.722 0.261 0.470 0.714 0.286 CB 0.485 ? Z: 8 8.172 1.643 0.466 0.687 1.000 0.286 CB 1.080 6 residues pruned to eliminate duplicates Z: 9 9.939 1.800 0.423 0.802 1.000 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 13.131 1.808 0.723 0.791 0.889 0.556 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 11.289 1.787 0.611 0.791 1.000 0.500 CB 1.074 9 residues pruned to eliminate duplicates Z: 12 11.752 1.779 0.463 0.696 0.909 0.636 CB 1.252 12 residues pruned to eliminate duplicates Z: 12 11.909 1.762 0.669 0.691 0.909 0.727 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 3.756 1.709 0.570 0.610 0.800 0.600 CB 0.705 6 residues pruned to eliminate duplicates Z: 8 6.462 1.779 0.554 0.440 0.714 0.429 O 1.316 8 residues pruned to eliminate duplicates Z: 8 5.832 1.661 0.798 0.500 0.857 0.714 CB 0.862 8 residues pruned to eliminate duplicates Z: 6 5.021 1.807 0.203 0.442 1.000 0.400 CB 1.097 6 residues pruned to eliminate duplicates Z: 10 8.968 1.869 0.271 0.476 1.000 0.333 CB 1.290 10 residues pruned to eliminate duplicates Z: 13 8.844 1.810 0.246 0.525 0.833 0.417 CB 1.325 13 residues pruned to eliminate duplicates Z: 14 7.206 1.756 0.548 0.516 0.769 0.308 CB 0.941 14 residues pruned to eliminate duplicates Z: 9 8.876 1.856 0.351 0.656 0.875 0.375 CB 1.237 10 residues pruned to eliminate duplicates Z: 14 12.467 1.853 0.341 0.779 1.000 0.692 CB 1.088 15 residues pruned to eliminate duplicates Z: 11 11.231 1.900 0.393 0.789 1.000 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 19 8.607 1.606 0.688 0.522 0.833 0.500 CB 0.879 19 residues pruned to eliminate duplicates Z: 17 13.779 1.851 0.470 0.616 1.000 0.500 CB 1.134 14 residues pruned to eliminate duplicates Z: 7 7.501 1.790 0.451 0.881 1.000 0.833 CB 0.853 7 residues pruned to eliminate duplicates Z: 17 11.660 1.839 0.332 0.639 1.000 0.750 CB 1.045 17 residues pruned to eliminate duplicates Z: 18 11.082 1.813 0.315 0.682 0.882 0.706 CB 1.081 18 residues pruned to eliminate duplicates Z: 10 8.699 1.897 0.519 0.586 0.889 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 17 12.349 1.850 0.399 0.684 0.938 0.688 CB 1.074 17 residues pruned to eliminate duplicates Z: 18 13.277 1.905 0.581 0.621 0.824 0.529 CB 1.158 18 residues pruned to eliminate duplicates Z: 15 13.727 1.999 0.190 0.794 1.000 0.786 CB 1.192 15 residues pruned to eliminate duplicates Z: 8 16.420 2.034 0.622 0.730 1.000 0.714 CB 1.530 8 residues pruned to eliminate duplicates Z: 10 12.694 1.895 0.492 0.735 0.889 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 13 11.084 1.987 0.183 0.761 0.917 0.833 CB 1.178 13 residues pruned to eliminate duplicates Z: 15 15.666 1.903 0.446 0.725 0.929 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 18 15.896 1.900 0.635 0.643 0.882 0.588 CB 1.230 18 residues pruned to eliminate duplicates Z: 17 17.145 1.896 0.700 0.668 0.875 0.625 CB 1.301 17 residues pruned to eliminate duplicates Z: 16 21.342 1.960 0.628 0.749 1.000 0.667 N 1.383 16 residues pruned to eliminate duplicates Z: 16 20.785 1.981 0.583 0.717 0.933 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 12 18.557 2.058 0.559 0.801 1.000 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 19 9.427 1.821 0.348 0.542 0.944 0.556 CB 0.920 19 residues pruned to eliminate duplicates Z: 25 7.098 1.761 0.280 0.445 0.833 0.625 CB 0.817 25 residues pruned to eliminate duplicates Z: 24 10.944 1.799 0.672 0.665 0.913 0.565 CB 0.714 24 residues pruned to eliminate duplicates Z: 21 10.570 1.819 0.707 0.547 0.800 0.450 CB 0.909 21 residues pruned to eliminate duplicates Z: 27 20.059 1.924 0.766 0.622 0.885 0.654 CB 1.167 22 residues pruned to eliminate duplicates Z: 22 24.206 1.947 0.921 0.865 0.952 0.619 CB 1.086 22 residues pruned to eliminate duplicates Z: 26 20.898 1.944 0.665 0.629 0.920 0.600 CB 1.243 26 residues pruned to eliminate duplicates Z: 25 24.853 1.893 0.800 0.886 1.000 0.750 CB 1.074 25 residues pruned to eliminate duplicates Z: 27 17.609 1.811 0.861 0.567 0.808 0.577 CB 1.189 26 residues pruned to eliminate duplicates Z: 9 17.581 1.912 1.069 0.866 0.875 0.750 CB 1.314 9 residues pruned to eliminate duplicates Z: 20 15.179 1.900 0.901 0.614 0.842 0.632 CB 1.028 20 residues pruned to eliminate duplicates Z: 20 13.465 1.904 0.821 0.571 0.842 0.737 CB 0.987 20 residues pruned to eliminate duplicates Z: 18 17.504 1.901 0.787 0.646 0.882 0.647 CB 1.237 18 residues pruned to eliminate duplicates Z: 23 28.637 2.045 0.592 0.872 0.955 0.773 CB 1.432 23 residues pruned to eliminate duplicates Z: 20 20.281 2.075 0.571 0.741 0.789 0.632 CB 1.457 20 residues pruned to eliminate duplicates Z: 20 31.791 2.059 0.743 0.766 1.000 0.684 CB 1.605 20 residues pruned to eliminate duplicates Z: 16 8.523 1.797 0.658 0.364 0.733 0.467 CB 1.165 16 residues pruned to eliminate duplicates Z: 18 14.943 1.945 0.507 0.586 0.824 0.529 CB 1.383 18 residues pruned to eliminate duplicates Z: 19 22.304 2.051 0.533 0.813 0.889 0.667 CB 1.433 19 residues pruned to eliminate duplicates Z: 14 26.189 2.161 0.629 0.902 1.000 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 20 19.661 2.057 0.380 0.816 0.895 0.737 CB 1.350 20 residues pruned to eliminate duplicates Z: 20 24.964 2.051 0.668 0.803 0.895 0.684 CB 1.436 20 residues pruned to eliminate duplicates Z: 12 15.600 1.980 0.539 0.655 0.909 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 18 18.803 2.021 0.526 0.676 0.941 0.765 CB 1.335 18 residues pruned to eliminate duplicates Z: 15 12.930 2.016 0.572 0.706 0.786 0.500 N 1.151 15 residues pruned to eliminate duplicates Z: 8 12.127 2.079 0.345 0.490 1.000 0.571 N 1.657 8 residues pruned to eliminate duplicates Z: 11 16.414 1.952 0.764 0.582 0.900 0.700 N 1.549 11 residues pruned to eliminate duplicates Z: 11 16.441 2.009 0.795 0.697 0.900 0.400 N 1.338 11 residues pruned to eliminate duplicates Z: 11 13.810 2.122 0.544 0.627 0.800 0.700 N 1.478 11 residues pruned to eliminate duplicates Z: 15 12.869 1.930 0.469 0.700 0.786 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 23 29.691 2.014 0.735 0.870 0.955 0.682 CB 1.385 23 residues pruned to eliminate duplicates Z: 23 31.402 1.974 0.877 0.832 0.955 0.909 CB 1.421 23 residues pruned to eliminate duplicates Z: 15 26.253 2.072 0.819 0.818 0.929 0.643 N 1.521 15 residues pruned to eliminate duplicates Z: 14 20.340 1.874 0.822 0.768 1.000 0.615 CB 1.303 14 residues pruned to eliminate duplicates Z: 7 10.131 1.932 0.478 0.718 1.000 0.667 N 1.189 8 residues pruned to eliminate duplicates Z: 6 12.948 2.026 0.356 0.853 1.000 0.600 N 1.558 7 residues pruned to eliminate duplicates Z: 6 7.784 1.892 0.390 0.767 0.800 0.800 CB 1.305 6 residues pruned to eliminate duplicates Z: 7 11.565 2.050 0.555 0.629 0.833 0.667 N 1.575 6 residues pruned to eliminate duplicates Z: 13 15.959 2.062 0.886 0.782 0.917 0.833 CB 1.008 15 residues pruned to eliminate duplicates Z: 14 11.875 1.984 0.653 0.753 0.846 0.769 CB 0.947 14 residues pruned to eliminate duplicates Z: 11 9.533 2.055 0.477 0.472 0.700 0.200 N 1.460 11 residues pruned to eliminate duplicates Z: 8 9.700 2.042 1.074 0.444 0.714 0.571 N 1.284 8 residues pruned to eliminate duplicates Z: 14 9.525 1.814 0.612 0.433 0.692 0.308 CA 1.400 14 residues pruned to eliminate duplicates Z: 13 18.629 2.123 1.003 0.700 0.750 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 12 20.046 2.132 0.914 0.753 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 20 13.288 1.940 0.586 0.489 0.789 0.368 CB 1.270 20 residues pruned to eliminate duplicates Z: 14 11.774 2.068 0.568 0.615 0.769 0.231 CB 1.174 14 residues pruned to eliminate duplicates Z: 16 12.710 2.034 0.304 0.414 0.867 0.467 CB 1.562 10 residues pruned to eliminate duplicates Z: 13 7.001 1.750 0.260 0.320 0.750 0.417 CA 1.491 13 residues pruned to eliminate duplicates Z: 19 9.164 1.873 0.271 0.374 0.833 0.444 CB 1.246 19 residues pruned to eliminate duplicates Z: 20 9.951 1.909 0.264 0.341 0.789 0.421 CB 1.424 20 residues pruned to eliminate duplicates Z: 15 8.898 2.033 0.091 0.380 0.857 0.500 CB 1.421 15 residues pruned to eliminate duplicates Z: 16 10.129 2.041 0.164 0.405 0.867 0.467 CB 1.404 16 residues pruned to eliminate duplicates Z: 16 12.755 2.077 0.428 0.396 0.867 0.400 CB 1.429 16 residues pruned to eliminate duplicates Z: 17 11.131 1.967 0.396 0.363 0.875 0.375 CB 1.343 17 residues pruned to eliminate duplicates Z: 18 10.016 1.993 0.241 0.377 0.765 0.235 CB 1.464 18 residues pruned to eliminate duplicates Z: 32 13.994 2.072 0.352 0.393 0.742 0.484 CB 1.354 32 residues pruned to eliminate duplicates Z: 24 12.898 2.003 0.361 0.434 0.783 0.391 CB 1.349 24 residues pruned to eliminate duplicates Z: 33 15.010 2.084 0.175 0.488 0.844 0.562 CB 1.299 33 residues pruned to eliminate duplicates Z: 25 14.658 2.127 0.265 0.445 0.875 0.417 CB 1.345 25 residues pruned to eliminate duplicates Z: 34 13.963 2.019 0.294 0.378 0.848 0.424 CB 1.248 34 residues pruned to eliminate duplicates Z: 27 10.741 2.050 0.281 0.402 0.731 0.308 CB 1.216 27 residues pruned to eliminate duplicates Z: 25 13.269 2.209 0.205 0.461 0.792 0.500 CB 1.337 25 residues pruned to eliminate duplicates Z: 27 9.292 2.005 0.256 0.369 0.692 0.269 CB 1.202 27 residues pruned to eliminate duplicates Z: 33 17.371 2.065 0.327 0.453 0.875 0.344 CB 1.344 33 residues pruned to eliminate duplicates Z: 25 11.283 2.071 0.270 0.381 0.833 0.250 CB 1.193 25 residues pruned to eliminate duplicates Z: 43 16.886 1.946 0.403 0.374 0.810 0.310 CB 1.349 38 residues pruned to eliminate duplicates Z: 7 8.101 2.156 0.355 0.649 1.000 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 34 17.133 2.035 0.438 0.435 0.909 0.333 CB 1.199 35 residues pruned to eliminate duplicates Z: 34 18.107 2.103 0.219 0.458 0.939 0.485 CB 1.366 34 residues pruned to eliminate duplicates Z: 44 16.945 2.000 0.252 0.402 0.884 0.442 CB 1.294 44 residues pruned to eliminate duplicates Z: 18 11.244 2.233 0.149 0.476 0.882 0.471 CB 1.234 18 residues pruned to eliminate duplicates Z: 35 16.916 2.052 0.324 0.423 0.853 0.382 CB 1.356 35 residues pruned to eliminate duplicates Z: 24 14.830 2.215 0.341 0.421 0.870 0.348 CB 1.299 24 residues pruned to eliminate duplicates Z: 12 7.760 2.222 0.075 0.386 0.909 0.636 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 7.580 2.179 0.292 0.437 1.000 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 33 15.507 2.099 0.226 0.401 0.844 0.406 CB 1.401 33 residues pruned to eliminate duplicates Z: 32 16.567 2.119 0.245 0.436 0.839 0.419 CB 1.436 32 residues pruned to eliminate duplicates Z: 29 10.928 2.136 0.176 0.408 0.750 0.429 CB 1.208 29 residues pruned to eliminate duplicates Z: 14 11.222 2.029 0.363 0.443 1.000 0.308 CB 1.194 14 residues pruned to eliminate duplicates Z: 6 3.437 1.638 0.019 0.390 1.000 0.400 CB 1.034 6 residues pruned to eliminate duplicates Z: 11 10.745 1.634 0.512 0.549 1.000 0.300 CB 1.311 14 residues pruned to eliminate duplicates Z: 10 14.425 1.797 0.541 0.733 1.000 0.556 O 1.408 11 residues pruned to eliminate duplicates Z: 10 10.722 1.747 0.612 0.652 0.778 0.222 O 1.417 10 residues pruned to eliminate duplicates Z: 11 9.798 1.817 0.463 0.500 0.900 0.200 CB 1.296 11 residues pruned to eliminate duplicates Z: 16 7.973 1.708 0.324 0.485 0.867 0.267 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 14.237 1.807 0.496 0.726 1.000 0.111 CB 1.431 16 residues pruned to eliminate duplicates Z: 9 10.604 1.881 0.199 0.629 1.000 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 16 10.752 1.970 0.139 0.613 0.933 0.800 CB 1.191 16 residues pruned to eliminate duplicates Z: 8 8.739 2.071 0.082 0.776 1.000 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 10 7.592 2.060 0.048 0.752 0.889 0.778 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 9.297 2.013 0.271 0.733 0.889 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 8.703 1.960 0.080 0.654 1.000 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 8.996 2.060 0.080 0.789 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 19 10.926 1.897 0.227 0.481 0.889 0.500 CB 1.269 19 residues pruned to eliminate duplicates Z: 19 11.022 1.918 0.195 0.498 0.889 0.556 CB 1.278 19 residues pruned to eliminate duplicates Z: 18 12.136 1.937 0.201 0.629 0.882 0.471 CB 1.269 18 residues pruned to eliminate duplicates Z: 20 10.542 1.992 0.026 0.557 0.895 0.474 CB 1.251 20 residues pruned to eliminate duplicates Z: 16 8.877 1.964 0.173 0.583 0.867 0.533 CB 1.061 16 residues pruned to eliminate duplicates Z: 11 4.660 1.774 -0.043 0.413 0.800 0.300 CB 1.188 7 residues pruned to eliminate duplicates Z: 10 6.244 1.836 0.154 0.573 0.667 0.222 N 1.373 10 residues pruned to eliminate duplicates Z: 6 4.046 1.935 -0.060 0.540 0.600 0.400 CB 1.595 6 residues pruned to eliminate duplicates Z: 6 5.511 1.912 0.275 0.346 0.800 0.000 N 1.495 8 residues pruned to eliminate duplicates Z: 9 8.542 1.835 0.655 0.795 0.750 0.500 N 1.024 9 residues pruned to eliminate duplicates Z: 8 3.663 1.656 0.342 0.446 0.714 0.429 N 0.922 8 residues pruned to eliminate duplicates Z: 10 4.103 1.827 0.154 0.484 0.778 0.333 N 0.847 10 residues pruned to eliminate duplicates Z: 17 8.100 1.806 0.279 0.480 0.812 0.438 CB 1.100 18 residues pruned to eliminate duplicates Z: 15 13.973 1.887 0.437 0.541 1.000 0.714 CB 1.322 17 residues pruned to eliminate duplicates Z: 6 8.713 1.933 0.544 0.689 1.000 0.400 CB 1.098 6 residues pruned to eliminate duplicates Z: 21 13.892 1.971 0.126 0.580 0.950 0.500 CB 1.365 23 residues pruned to eliminate duplicates Z: 7 8.207 1.781 0.543 0.809 1.000 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 18 9.094 1.786 0.245 0.559 0.824 0.353 CB 1.137 18 residues pruned to eliminate duplicates Z: 15 7.365 1.836 0.177 0.470 0.857 0.429 CB 1.096 15 residues pruned to eliminate duplicates Z: 15 8.162 1.853 0.309 0.456 0.786 0.571 CB 1.197 15 residues pruned to eliminate duplicates Z: 22 10.939 1.898 0.436 0.455 0.714 0.476 N 1.285 22 residues pruned to eliminate duplicates Z: 8 7.712 1.974 0.174 0.645 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 15 9.413 1.850 0.551 0.476 0.857 0.429 CB 1.048 15 residues pruned to eliminate duplicates Z: 15 8.966 1.891 0.339 0.553 0.786 0.571 CB 1.144 15 residues pruned to eliminate duplicates Z: 18 11.736 1.899 0.346 0.494 0.882 0.529 CB 1.270 18 residues pruned to eliminate duplicates Z: 18 10.956 1.962 0.411 0.565 0.765 0.471 CB 1.178 18 residues pruned to eliminate duplicates Z: 18 10.363 1.910 0.469 0.573 0.765 0.529 CB 1.092 18 residues pruned to eliminate duplicates Z: 18 11.210 1.958 0.590 0.490 0.706 0.353 CB 1.250 19 residues pruned to eliminate duplicates Z: 6 3.649 1.886 -0.077 0.436 0.800 0.600 CB 1.252 Z: 14 15.236 2.050 0.488 0.533 0.923 0.615 CB 1.453 14 residues pruned to eliminate duplicates Z: 17 18.445 1.873 0.649 0.701 0.938 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 13 19.751 1.910 0.751 0.643 1.000 0.583 O 1.492 13 residues pruned to eliminate duplicates Z: 12 19.757 2.161 0.431 0.687 1.000 0.727 CB 1.622 12 residues pruned to eliminate duplicates Z: 12 18.568 2.103 0.607 0.733 0.909 0.545 CB 1.478 12 residues pruned to eliminate duplicates Z: 15 19.064 2.099 0.467 0.630 0.929 0.429 CB 1.578 15 residues pruned to eliminate duplicates Z: 12 12.506 2.011 0.450 0.702 0.909 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 22.127 2.108 0.582 0.734 1.000 0.636 CB 1.620 12 residues pruned to eliminate duplicates Z: 16 22.332 2.092 0.474 0.767 0.933 0.733 CB 1.580 16 residues pruned to eliminate duplicates Z: 9 9.954 1.980 0.747 0.458 0.875 0.500 N 1.213 9 residues pruned to eliminate duplicates Z: 13 22.873 2.037 0.572 0.817 1.000 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 10 5.939 1.929 0.301 0.482 0.667 0.333 CB 1.205 10 residues pruned to eliminate duplicates Z: 8 6.256 1.816 0.343 0.637 0.714 0.286 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 9.626 1.811 0.572 0.778 0.875 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 3.212 1.584 0.432 0.457 0.571 0.143 CB 0.978 Z: 8 4.667 1.726 0.575 0.382 0.571 0.429 CB 1.287 372 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 22 E: 7 F: 9 G: 8 H: 32 I: 15 J: 11 K: 31 L: 13 M: 17 N: 30 O: 23 P: 7 Q: 12 R: 42 S: 10 T: 21 U: 22 V: 16 CC for partial structure against native data = 19.40 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.565, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3314 peaks > 0.5 sigma used to seed fragment search Space for about 1365 unique residues taking solvent into account 660 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 10.385 2.073 0.245 0.378 0.808 0.346 CB 1.113 B: 19 18.729 1.964 0.228 0.845 0.944 0.889 CB 1.442 C: 9 8.619 1.937 0.316 0.769 0.875 0.625 CB 1.077 D: 33 17.745 1.939 0.359 0.399 0.906 0.469 CB 1.461 E: 19 18.620 2.014 0.465 0.543 0.889 0.444 CB 1.605 17 residues pruned to eliminate duplicates F: 14 24.704 2.111 0.465 0.754 1.000 0.692 CB 1.767 G: 6 5.635 1.755 0.233 0.548 0.800 0.800 CB 1.389 H: 17 21.254 2.035 0.439 0.903 1.000 0.938 CB 1.294 17 residues pruned to eliminate duplicates I: 7 9.310 1.860 0.566 0.710 0.833 0.500 N 1.294 J: 13 17.962 2.059 0.325 0.768 0.917 0.833 CB 1.635 13 residues pruned to eliminate duplicates K: 13 26.736 2.105 0.639 0.832 1.000 0.833 O 1.679 14 residues pruned to eliminate duplicates L: 27 14.478 2.116 0.212 0.496 0.885 0.462 CB 1.257 19 residues pruned to eliminate duplicates M: 31 11.661 2.070 0.316 0.395 0.833 0.333 CB 1.048 31 residues pruned to eliminate duplicates N: 18 21.030 2.051 0.357 0.726 1.000 0.588 CB 1.495 17 residues pruned to eliminate duplicates O: 7 7.494 1.954 0.337 0.629 0.667 0.500 N 1.557 7 residues pruned to eliminate duplicates P: 10 12.758 1.840 0.429 0.702 0.889 0.333 CB 1.513 Q: 31 11.002 1.965 0.319 0.342 0.800 0.433 CB 1.150 28 residues pruned to eliminate duplicates R: 7 7.162 1.998 0.080 0.880 1.000 0.833 CB 0.982 S: 13 14.732 1.847 0.388 0.774 0.917 0.583 CB 1.420 10 residues pruned to eliminate duplicates T: 14 20.561 1.991 0.472 0.842 1.000 0.846 O 1.449 14 residues pruned to eliminate duplicates U: 10 14.335 1.800 0.660 0.899 1.000 1.000 CB 1.143 V: 8 4.127 1.635 0.483 0.584 0.714 0.714 CB 0.831 8 residues pruned to eliminate duplicates W: 9 3.684 1.834 0.058 0.311 0.750 0.750 CA 1.104 X: 6 5.533 1.847 0.459 0.732 0.800 0.800 CB 0.931 Y: 13 20.105 2.023 0.484 0.865 1.000 0.833 CB 1.416 Z: 6 3.253 1.983 0.202 0.810 0.800 0.600 CB 0.583 Z: 27 14.172 2.165 0.323 0.389 0.846 0.462 CB 1.289 27 residues pruned to eliminate duplicates Z: 8 6.017 1.897 0.055 0.561 1.000 0.857 CB 1.071 Z: 6 3.925 1.808 -0.269 0.542 0.800 0.600 N 1.595 Z: 8 12.207 1.989 0.412 0.799 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 6 3.191 1.868 0.462 0.477 0.600 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 11 7.122 1.681 0.737 0.781 0.700 0.500 CB 0.860 11 residues pruned to eliminate duplicates Z: 12 6.018 1.590 0.506 0.426 0.727 0.545 CB 1.125 6 residues pruned to eliminate duplicates Z: 29 12.670 1.950 0.137 0.458 0.893 0.357 CB 1.263 29 residues pruned to eliminate duplicates Z: 6 8.991 2.094 0.314 0.792 1.000 0.600 CB 1.131 Z: 29 14.960 1.975 0.374 0.444 0.857 0.393 CB 1.288 32 residues pruned to eliminate duplicates Z: 9 5.286 1.878 0.166 0.816 0.875 0.500 CB 0.742 Z: 11 17.903 2.163 0.597 0.824 1.000 0.900 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 9.947 1.941 0.523 0.810 0.857 0.571 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 9.983 1.909 0.234 0.824 1.000 0.714 N 1.210 Z: 9 10.333 2.083 0.221 0.686 0.750 0.500 CA 1.615 11 residues pruned to eliminate duplicates Z: 8 6.197 1.929 0.530 0.684 0.714 0.571 CB 0.939 7 residues pruned to eliminate duplicates Z: 7 4.352 1.820 0.343 0.863 1.000 0.833 CB 0.533 Z: 14 14.094 1.960 0.486 0.822 1.000 0.846 CB 1.015 14 residues pruned to eliminate duplicates Z: 9 2.849 1.511 0.682 0.232 0.625 0.500 CB 0.866 Z: 8 4.979 1.883 0.256 0.568 0.571 0.571 CB 1.303 Z: 8 9.952 1.829 0.572 0.743 0.857 0.714 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 3.948 1.514 0.045 0.805 1.000 0.800 CB 0.855 Z: 8 10.050 1.860 0.253 0.650 1.000 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 8 6.376 1.605 0.461 0.500 1.000 0.429 CB 1.028 Z: 9 5.374 2.019 0.203 0.537 0.750 0.500 CB 1.006 Z: 11 12.290 1.729 0.752 0.859 0.900 0.700 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 9.111 1.937 0.701 0.741 0.900 0.800 CB 0.783 11 residues pruned to eliminate duplicates Z: 20 20.191 2.083 0.287 0.599 1.000 0.842 CB 1.573 20 residues pruned to eliminate duplicates Z: 11 10.189 1.826 0.371 0.731 0.900 0.600 N 1.161 11 residues pruned to eliminate duplicates Z: 8 4.117 1.447 0.647 0.732 0.714 0.571 CB 0.742 Z: 18 11.789 1.836 0.713 0.551 0.765 0.529 CB 1.131 17 residues pruned to eliminate duplicates Z: 18 21.267 2.058 0.268 0.905 0.941 0.882 CB 1.495 18 residues pruned to eliminate duplicates Z: 9 4.338 1.567 0.144 0.874 1.000 0.875 CA 0.623 9 residues pruned to eliminate duplicates Z: 8 4.736 1.824 -0.112 0.531 0.857 0.714 N 1.250 Z: 13 15.699 2.063 0.236 0.829 1.000 1.000 CB 1.337 14 residues pruned to eliminate duplicates Z: 7 9.638 1.869 0.083 0.749 1.000 0.667 CA 1.556 Z: 18 17.295 2.093 0.370 0.574 0.882 0.647 CB 1.544 20 residues pruned to eliminate duplicates Z: 6 2.192 1.652 0.182 0.401 0.800 0.600 N 0.697 6 residues pruned to eliminate duplicates Z: 7 7.555 1.961 0.086 0.855 1.000 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 19 10.265 1.903 0.213 0.363 0.889 0.389 CB 1.366 19 residues pruned to eliminate duplicates Z: 12 9.180 1.862 0.526 0.442 0.727 0.273 CB 1.423 12 residues pruned to eliminate duplicates Z: 6 4.968 1.767 0.138 0.647 0.800 0.800 CB 1.204 6 1.879 1.348 0.090 0.299 0.800 0.400 O 0.894 ? Z: 7 3.263 1.452 0.056 0.349 0.833 0.667 O 1.227 Z: 18 21.920 1.910 0.549 0.864 1.000 0.765 CB 1.317 18 residues pruned to eliminate duplicates Z: 6 4.592 1.673 0.452 0.754 0.800 0.600 CB 0.843 Z: 15 15.767 1.831 0.827 0.782 0.929 0.786 CB 1.058 13 residues pruned to eliminate duplicates Z: 6 2.584 1.686 0.088 0.386 0.600 0.600 CB 1.184 Z: 7 8.224 1.824 0.216 0.698 1.000 0.167 N 1.264 Z: 7 10.401 1.960 0.571 0.636 1.000 1.000 CB 1.215 Z: 6 10.636 1.809 0.407 0.683 1.000 0.800 CB 1.580 Z: 7 12.177 1.854 0.747 0.849 1.000 1.000 N 1.138 7 residues pruned to eliminate duplicates Z: 9 6.453 1.671 0.174 0.764 0.750 0.250 O 1.226 Z: 17 14.437 1.680 0.400 0.832 0.875 0.688 CB 1.317 16 residues pruned to eliminate duplicates Z: 12 20.697 2.155 0.662 0.737 0.909 0.455 N 1.550 12 residues pruned to eliminate duplicates Z: 23 31.272 1.966 0.967 0.905 0.955 0.818 CB 1.286 22 residues pruned to eliminate duplicates Z: 6 2.581 1.615 -0.264 0.475 0.800 0.600 N 1.245 7 residues pruned to eliminate duplicates Z: 8 3.545 1.526 0.378 0.615 0.571 0.571 CB 1.000 Z: 13 12.448 2.004 0.425 0.648 0.833 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 3.748 1.572 0.010 0.444 0.800 0.600 O 1.398 6 residues pruned to eliminate duplicates Z: 19 26.092 2.041 0.584 0.922 1.000 0.778 CB 1.338 19 residues pruned to eliminate duplicates Z: 6 5.192 1.466 0.577 0.692 1.000 0.800 CB 0.842 Z: 8 3.427 1.618 0.098 0.369 0.857 0.571 CB 0.979 6 residues pruned to eliminate duplicates Z: 7 2.439 1.624 0.468 0.437 0.667 0.500 CB 0.668 Z: 14 8.098 1.821 0.268 0.401 0.769 0.462 CB 1.403 Z: 8 5.339 1.925 0.386 0.381 0.714 0.571 CB 1.202 8 residues pruned to eliminate duplicates 6 1.117 1.512 0.356 0.373 0.600 0.400 CB 0.465 ? Z: 7 6.016 1.743 0.348 0.605 0.667 0.333 CB 1.420 Z: 7 4.127 1.799 0.620 0.685 0.667 0.500 CB 0.732 7 residues pruned to eliminate duplicates Z: 34 13.691 2.094 0.255 0.363 0.818 0.364 CB 1.284 34 residues pruned to eliminate duplicates Z: 6 2.019 1.452 -0.172 0.299 1.000 0.800 O 0.940 6 residues pruned to eliminate duplicates Z: 33 12.926 2.006 0.300 0.405 0.844 0.500 CB 1.147 25 residues pruned to eliminate duplicates Z: 11 5.762 1.844 0.245 0.413 0.700 0.500 CB 1.241 19 residues pruned to eliminate duplicates Z: 11 13.681 1.940 0.374 0.645 0.900 0.700 CB 1.574 14 residues pruned to eliminate duplicates Z: 14 11.773 2.212 0.182 0.633 0.846 0.462 CB 1.303 14 residues pruned to eliminate duplicates Z: 8 5.739 1.793 0.855 0.527 0.857 0.571 CB 0.741 Z: 11 5.890 1.876 0.228 0.372 0.800 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 7 7.830 1.586 0.352 0.751 1.000 0.667 CB 1.191 8 residues pruned to eliminate duplicates Z: 10 12.942 1.908 0.676 0.855 1.000 0.889 CB 0.996 10 residues pruned to eliminate duplicates Z: 12 9.467 1.837 0.554 0.332 0.818 0.364 N 1.470 Z: 12 12.532 1.944 0.308 0.794 0.909 0.818 CB 1.264 12 residues pruned to eliminate duplicates Z: 16 5.276 1.859 0.169 0.330 0.867 0.467 CB 0.871 16 residues pruned to eliminate duplicates 6 0.869 1.483 0.512 0.569 1.000 0.400 CB 0.162 ? Z: 8 5.882 1.414 0.662 0.646 0.714 0.714 CB 1.156 Z: 7 6.231 1.830 0.230 0.414 1.000 0.333 N 1.237 7 residues pruned to eliminate duplicates Z: 6 4.454 1.823 -0.242 0.665 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 2.859 1.754 0.601 0.723 0.600 0.400 CB 0.620 Z: 6 3.663 1.472 0.442 0.629 0.800 0.400 O 0.855 Z: 6 15.875 1.960 0.802 0.872 1.000 0.800 CB 1.465 8 residues pruned to eliminate duplicates Z: 9 11.987 2.028 0.478 0.842 0.875 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 7 4.343 1.742 0.461 0.887 1.000 1.000 CB 0.502 Z: 9 5.651 1.994 0.463 0.298 0.625 0.250 CB 1.374 9 residues pruned to eliminate duplicates Z: 6 5.507 1.524 0.862 0.370 0.800 0.400 CA 1.246 Z: 6 11.832 1.816 1.172 0.847 0.800 0.600 N 1.245 6 residues pruned to eliminate duplicates Z: 8 7.302 2.037 0.082 0.763 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 6.606 1.600 0.255 0.593 1.000 0.500 N 1.229 Z: 10 2.896 1.414 0.235 0.159 0.667 0.444 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 6.325 2.056 0.237 0.698 0.800 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 22 25.952 1.951 0.565 0.892 1.000 0.667 CB 1.333 22 residues pruned to eliminate duplicates Z: 12 8.850 1.912 0.054 0.839 0.909 0.636 CB 1.088 11 residues pruned to eliminate duplicates Z: 7 8.629 1.896 0.879 0.801 1.000 0.667 CB 0.760 Z: 7 2.003 1.664 -0.210 0.488 0.667 0.500 CB 0.944 Z: 13 16.022 1.886 0.440 0.843 1.000 0.833 CB 1.268 13 residues pruned to eliminate duplicates Z: 7 4.020 1.387 0.699 0.403 0.833 0.500 CB 0.925 Z: 6 3.940 1.584 0.412 0.632 0.600 0.600 N 1.160 Z: 6 2.701 1.756 0.010 0.383 0.800 0.600 N 0.964 6 residues pruned to eliminate duplicates Z: 23 9.603 2.160 0.299 0.425 0.727 0.318 CB 1.085 23 residues pruned to eliminate duplicates Z: 19 14.935 1.885 0.551 0.505 0.833 0.389 CB 1.439 19 residues pruned to eliminate duplicates Z: 9 7.218 1.775 0.720 0.672 0.875 0.625 CB 0.815 9 residues pruned to eliminate duplicates Z: 7 9.636 1.893 0.445 0.789 0.833 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 6 3.921 1.697 0.370 0.341 1.000 0.600 CB 0.897 Z: 12 18.233 2.083 0.439 0.895 0.818 0.727 CB 1.607 12 residues pruned to eliminate duplicates Z: 24 12.769 2.185 0.264 0.397 0.870 0.522 CB 1.235 24 residues pruned to eliminate duplicates Z: 6 3.720 1.662 0.064 0.472 0.800 0.400 CB 1.211 Z: 11 7.189 2.026 0.335 0.440 0.600 0.500 CB 1.491 12 residues pruned to eliminate duplicates Z: 6 2.242 1.083 0.742 0.318 0.800 0.600 CA 0.812 Z: 6 7.145 1.526 0.692 0.726 1.000 1.000 CB 1.010 Z: 7 6.680 1.769 0.111 0.706 1.000 0.500 CA 1.151 6 residues pruned to eliminate duplicates Z: 19 24.449 2.032 0.486 0.899 0.944 0.778 CB 1.445 19 residues pruned to eliminate duplicates Z: 6 2.581 1.720 0.867 0.643 0.600 0.400 CB 0.524 6 residues pruned to eliminate duplicates Z: 8 2.256 1.329 0.332 0.319 0.714 0.571 CB 0.823 Z: 9 3.691 1.650 0.035 0.309 1.000 0.750 CB 0.944 Z: 6 2.852 1.276 0.816 0.298 0.800 0.400 CB 0.862 Z: 7 3.235 1.684 0.151 0.254 0.833 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 14.339 2.083 0.585 0.781 0.900 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 3.773 1.884 0.080 0.381 0.857 0.714 N 0.928 8 residues pruned to eliminate duplicates Z: 6 2.253 1.522 0.083 0.486 0.800 0.200 CB 0.775 Z: 15 7.074 2.026 0.406 0.332 0.786 0.357 CB 1.016 9 residues pruned to eliminate duplicates Z: 8 2.505 1.316 0.663 0.330 0.571 0.286 N 0.912 Z: 11 3.552 1.502 0.473 0.282 0.600 0.400 CB 1.082 6 1.667 1.463 0.015 0.296 0.600 0.600 N 1.051 ? Z: 19 21.766 1.902 0.657 0.812 1.000 0.667 CB 1.240 20 residues pruned to eliminate duplicates 6 1.349 1.497 0.384 0.305 0.400 0.400 CB 0.904 ? Z: 6 3.726 1.811 0.265 0.600 1.000 0.600 CB 0.661 6 residues pruned to eliminate duplicates 7 1.450 1.564 0.114 0.238 0.500 0.500 CB 0.921 ? Z: 6 6.815 1.821 0.496 0.607 0.800 0.800 CB 1.264 5 residues pruned to eliminate duplicates Z: 6 2.590 1.531 0.884 0.441 0.800 0.400 CB 0.534 Z: 10 7.300 1.533 0.339 0.752 0.889 0.778 CB 1.065 9 residues pruned to eliminate duplicates Z: 9 3.255 1.610 1.012 0.189 0.625 0.250 CB 0.825 6 0.846 1.225 0.013 0.272 0.600 0.200 O 0.659 ? Z: 14 4.376 1.696 0.235 0.290 0.769 0.462 CB 0.954 Z: 8 3.275 1.544 0.370 0.568 1.000 0.571 CB 0.548 Z: 9 2.729 1.391 0.279 0.346 0.750 0.250 CB 0.855 Z: 8 6.850 1.522 0.487 0.462 1.000 0.286 N 1.189 7 residues pruned to eliminate duplicates Z: 7 4.880 1.644 0.275 0.553 0.833 0.500 N 1.084 7 residues pruned to eliminate duplicates Z: 6 2.264 1.458 -0.061 0.534 0.800 0.800 O 0.895 Z: 12 9.585 1.910 0.387 0.629 0.818 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 7 2.580 1.602 0.040 0.518 0.667 0.500 N 0.932 Z: 9 3.857 1.858 -0.099 0.296 0.875 0.500 CB 1.169 Z: 10 6.343 1.922 0.351 0.753 0.778 0.667 CB 0.836 13 residues pruned to eliminate duplicates Z: 14 2.736 1.635 0.055 0.222 0.692 0.308 CB 0.879 10 residues pruned to eliminate duplicates Z: 13 4.876 1.713 0.394 0.207 0.833 0.333 CB 1.002 9 residues pruned to eliminate duplicates Z: 13 20.003 2.059 0.880 0.860 0.917 0.917 CB 1.197 15 residues pruned to eliminate duplicates Z: 7 4.425 1.536 0.125 0.466 1.000 0.333 CB 1.083 7 1.734 1.543 0.107 0.282 0.667 0.500 CB 0.796 ? Z: 8 4.740 1.768 0.343 0.390 0.857 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 8 6.800 1.655 0.535 0.547 0.857 0.571 CB 1.126 8 residues pruned to eliminate duplicates 7 1.326 1.464 -0.160 0.264 0.667 0.333 CB 0.865 ? Z: 9 8.064 1.718 0.237 0.836 0.875 0.625 CB 1.148 Z: 6 5.517 1.608 0.654 0.560 1.000 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 12 5.109 1.495 0.263 0.428 0.727 0.273 CB 1.209 Z: 9 6.179 1.695 0.386 0.450 0.750 0.375 CB 1.305 9 residues pruned to eliminate duplicates Z: 6 10.242 2.114 0.704 0.621 0.800 0.800 CB 1.418 5 residues pruned to eliminate duplicates Z: 6 3.083 1.207 0.562 0.330 1.000 0.200 CB 0.881 Z: 6 5.092 1.593 0.746 0.575 1.000 0.800 CB 0.762 Z: 6 2.183 1.383 -0.010 0.325 1.000 0.400 CB 0.865 7 1.895 1.313 0.435 0.649 1.000 0.667 CB 0.357 ? Z: 6 2.811 1.537 0.603 0.427 0.600 0.600 CB 0.917 Z: 10 3.099 1.462 0.864 0.283 0.667 0.444 CB 0.726 Z: 8 10.001 2.006 0.265 0.773 0.857 0.714 CB 1.365 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.252 1.570 0.542 0.305 0.875 0.500 N 1.089 9 residues pruned to eliminate duplicates Z: 6 7.176 1.674 0.398 0.805 1.000 0.600 N 1.051 5 residues pruned to eliminate duplicates Z: 7 6.103 1.582 0.233 0.718 1.000 0.500 N 1.049 7 residues pruned to eliminate duplicates Z: 17 12.848 1.812 0.441 0.538 0.875 0.688 CB 1.355 18 residues pruned to eliminate duplicates Z: 7 2.856 1.610 0.376 0.586 0.667 0.167 N 0.727 7 residues pruned to eliminate duplicates Z: 6 5.052 1.609 0.555 0.697 1.000 0.200 N 0.754 6 residues pruned to eliminate duplicates Z: 6 3.323 1.515 0.267 0.829 1.000 0.800 CB 0.583 6 residues pruned to eliminate duplicates Z: 12 10.572 1.796 0.414 0.538 0.818 0.455 CB 1.478 12 residues pruned to eliminate duplicates Z: 12 8.570 1.767 0.306 0.542 0.818 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 16 16.749 1.775 0.694 0.608 0.933 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 10 14.931 1.888 0.567 0.748 0.889 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 12 15.762 1.820 0.552 0.793 0.909 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 18 10.197 1.724 0.546 0.505 0.824 0.529 CB 1.121 18 residues pruned to eliminate duplicates Z: 21 11.879 1.661 0.365 0.632 0.800 0.450 CB 1.293 21 residues pruned to eliminate duplicates Z: 15 13.318 1.819 0.365 0.631 0.929 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 19 11.817 1.700 0.463 0.533 0.833 0.556 CB 1.301 19 residues pruned to eliminate duplicates Z: 14 13.637 1.833 0.337 0.753 0.923 0.462 CB 1.334 14 residues pruned to eliminate duplicates Z: 20 14.588 1.755 0.396 0.643 0.895 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 20 12.386 1.770 0.335 0.589 0.842 0.474 CB 1.311 20 residues pruned to eliminate duplicates Z: 15 11.331 1.793 0.447 0.663 0.857 0.643 CB 1.171 15 residues pruned to eliminate duplicates Z: 8 5.566 1.868 0.574 0.506 0.571 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 7 6.259 1.930 0.424 0.603 0.833 0.833 CB 1.012 7 residues pruned to eliminate duplicates Z: 10 9.827 1.779 0.382 0.742 1.000 1.000 CB 1.073 8 residues pruned to eliminate duplicates Z: 8 9.300 1.742 0.311 0.896 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates Z: 9 10.337 1.691 0.558 0.818 0.875 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 5.481 1.567 0.811 0.381 0.833 0.667 CA 1.074 7 residues pruned to eliminate duplicates Z: 7 7.662 1.879 0.000 0.716 1.000 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 6 5.279 1.404 0.861 0.444 1.000 0.600 O 0.957 Z: 6 4.165 1.434 0.249 0.445 1.000 0.200 CB 1.101 6 residues pruned to eliminate duplicates Z: 28 15.408 2.015 0.286 0.452 0.778 0.407 CB 1.545 44 residues pruned to eliminate duplicates Z: 21 8.508 1.845 0.319 0.336 0.750 0.300 N 1.247 21 residues pruned to eliminate duplicates Z: 21 9.882 1.804 0.421 0.345 0.850 0.250 CB 1.200 21 residues pruned to eliminate duplicates Z: 14 5.320 1.723 0.233 0.287 0.692 0.385 CB 1.275 14 residues pruned to eliminate duplicates Z: 20 7.628 1.817 0.286 0.360 0.737 0.105 N 1.182 20 residues pruned to eliminate duplicates Z: 30 19.013 2.002 0.334 0.465 0.966 0.483 CB 1.419 30 residues pruned to eliminate duplicates Z: 30 18.617 2.025 0.403 0.455 0.862 0.448 CB 1.478 30 residues pruned to eliminate duplicates Z: 29 16.582 2.006 0.293 0.412 0.893 0.571 CB 1.483 29 residues pruned to eliminate duplicates Z: 23 12.926 2.054 0.296 0.379 0.818 0.273 CB 1.439 23 residues pruned to eliminate duplicates Z: 15 19.618 2.126 0.293 0.656 1.000 0.500 CB 1.650 11 residues pruned to eliminate duplicates Z: 8 9.951 1.924 0.314 0.489 1.000 0.571 CA 1.504 8 residues pruned to eliminate duplicates Z: 15 24.278 2.176 0.481 0.618 1.000 0.714 CB 1.801 15 residues pruned to eliminate duplicates Z: 32 16.619 1.914 0.396 0.477 0.774 0.355 CB 1.477 32 residues pruned to eliminate duplicates Z: 19 16.803 2.089 0.317 0.603 0.778 0.556 CB 1.678 19 residues pruned to eliminate duplicates Z: 17 19.998 2.150 0.391 0.598 0.938 0.500 CB 1.623 17 residues pruned to eliminate duplicates Z: 14 18.303 2.138 0.216 0.673 1.000 0.769 CB 1.665 14 residues pruned to eliminate duplicates Z: 30 15.850 2.011 0.267 0.398 0.897 0.517 CB 1.434 30 residues pruned to eliminate duplicates Z: 31 17.963 1.934 0.359 0.439 0.933 0.567 CB 1.423 31 residues pruned to eliminate duplicates Z: 18 18.615 2.139 0.276 0.621 0.882 0.647 CB 1.673 18 residues pruned to eliminate duplicates Z: 30 17.686 1.933 0.390 0.563 0.862 0.517 CB 1.334 30 residues pruned to eliminate duplicates Z: 11 4.718 1.585 0.297 0.276 0.800 0.500 O 1.170 10 residues pruned to eliminate duplicates Z: 10 5.384 1.546 0.027 0.495 0.889 0.444 N 1.278 7 residues pruned to eliminate duplicates Z: 7 4.487 1.473 -0.032 0.621 1.000 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 14 6.213 1.559 0.211 0.509 0.846 0.462 N 1.070 17 residues pruned to eliminate duplicates Z: 18 8.337 1.684 0.006 0.503 0.941 0.353 CB 1.264 21 residues pruned to eliminate duplicates Z: 10 8.515 1.619 0.380 0.673 0.889 0.667 N 1.218 9 residues pruned to eliminate duplicates Z: 8 8.096 1.700 0.252 0.565 1.000 0.429 N 1.350 8 residues pruned to eliminate duplicates Z: 11 4.808 1.491 0.475 0.339 0.800 0.300 N 1.030 11 residues pruned to eliminate duplicates Z: 9 5.733 1.607 0.551 0.334 0.875 0.500 N 1.114 9 residues pruned to eliminate duplicates Z: 9 6.689 1.762 0.301 0.409 0.875 0.500 N 1.298 9 residues pruned to eliminate duplicates Z: 7 3.822 1.524 -0.022 0.717 0.667 0.667 N 1.290 7 residues pruned to eliminate duplicates Z: 7 7.402 1.657 0.247 0.692 1.000 0.667 CA 1.226 6 residues pruned to eliminate duplicates Z: 7 10.271 1.841 0.353 0.618 1.000 0.667 N 1.506 8 residues pruned to eliminate duplicates Z: 8 8.681 1.666 0.590 0.528 1.000 0.571 N 1.204 8 residues pruned to eliminate duplicates Z: 8 7.557 1.718 0.346 0.539 0.857 0.571 N 1.388 8 residues pruned to eliminate duplicates Z: 10 8.851 1.645 0.306 0.623 1.000 0.556 N 1.223 8 residues pruned to eliminate duplicates Z: 10 8.602 1.645 0.389 0.552 1.000 0.556 N 1.193 10 residues pruned to eliminate duplicates Z: 10 7.944 1.597 0.256 0.532 1.000 0.444 N 1.279 10 residues pruned to eliminate duplicates Z: 7 3.005 1.325 0.264 0.458 0.667 0.500 CA 1.147 7 residues pruned to eliminate duplicates Z: 20 5.788 1.807 0.386 0.244 0.632 0.105 CB 1.128 21 residues pruned to eliminate duplicates Z: 9 6.006 1.381 0.706 0.570 0.750 0.375 N 1.122 Z: 9 5.343 1.408 0.827 0.678 0.625 0.250 N 0.997 9 residues pruned to eliminate duplicates Z: 9 6.921 1.457 0.461 0.535 1.000 0.250 N 1.111 9 residues pruned to eliminate duplicates Z: 9 6.531 1.355 0.558 0.616 0.875 0.500 CA 1.120 9 residues pruned to eliminate duplicates Z: 7 5.634 1.317 0.627 0.693 0.833 0.333 N 1.079 7 residues pruned to eliminate duplicates Z: 7 3.022 1.220 0.321 0.734 0.833 0.667 CA 0.744 7 residues pruned to eliminate duplicates 6 1.665 1.701 0.011 0.514 0.400 0.400 CB 1.067 ? Z: 9 4.765 1.567 0.912 0.428 1.000 0.250 CB 0.606 6 residues pruned to eliminate duplicates Z: 7 5.288 1.488 0.462 0.627 0.833 0.500 N 1.057 7 residues pruned to eliminate duplicates Z: 18 7.598 1.652 0.523 0.509 0.765 0.412 CB 0.950 12 residues pruned to eliminate duplicates Z: 9 8.619 1.663 0.687 0.830 1.000 0.625 CB 0.817 15 residues pruned to eliminate duplicates Z: 10 11.252 1.714 0.654 0.778 1.000 0.778 CB 1.035 10 residues pruned to eliminate duplicates Z: 10 9.466 1.692 0.777 0.844 0.889 0.889 CB 0.878 10 residues pruned to eliminate duplicates Z: 7 4.627 1.643 0.316 0.568 0.833 0.500 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 2.349 1.684 0.291 0.661 0.600 0.200 CB 0.694 6 residues pruned to eliminate duplicates Z: 8 5.088 1.661 0.667 0.394 0.857 0.571 CB 0.907 8 residues pruned to eliminate duplicates Z: 8 4.208 1.679 0.421 0.576 0.857 0.429 CB 0.722 Z: 11 6.909 1.710 0.169 0.550 0.800 0.200 N 1.301 8 residues pruned to eliminate duplicates Z: 7 4.595 1.745 0.269 0.705 0.667 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 4.961 1.691 0.448 0.682 0.750 0.375 CB 0.808 8 residues pruned to eliminate duplicates Z: 10 3.025 1.576 -0.152 0.669 1.000 0.444 CB 0.645 10 residues pruned to eliminate duplicates Z: 15 7.882 1.634 0.319 0.665 0.929 0.571 CB 0.904 19 residues pruned to eliminate duplicates Z: 12 8.818 1.645 0.253 0.780 1.000 0.545 CB 1.008 12 residues pruned to eliminate duplicates Z: 10 6.027 1.697 0.359 0.611 1.000 0.556 CB 0.784 10 residues pruned to eliminate duplicates Z: 6 3.510 1.688 -0.007 0.376 0.800 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 6 9.155 1.726 0.606 0.770 1.000 0.400 CB 1.162 8 residues pruned to eliminate duplicates Z: 8 6.911 1.949 0.392 0.783 0.857 0.286 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 9.461 1.965 0.475 0.789 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 7 6.720 1.910 0.216 0.616 0.833 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 9.642 1.808 0.432 0.648 0.875 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 13 15.077 2.026 0.251 0.843 1.000 0.833 CB 1.279 12 residues pruned to eliminate duplicates Z: 11 11.008 1.701 0.614 0.590 0.900 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 10 13.446 2.144 0.068 0.850 1.000 1.000 CB 1.450 10 residues pruned to eliminate duplicates Z: 15 11.085 1.746 0.605 0.506 0.857 0.500 N 1.226 15 residues pruned to eliminate duplicates Z: 20 15.504 1.824 0.486 0.656 0.842 0.632 CB 1.348 20 residues pruned to eliminate duplicates Z: 12 18.006 2.108 0.585 0.832 1.000 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 20 12.110 1.683 0.559 0.731 0.842 0.421 CB 1.022 20 residues pruned to eliminate duplicates Z: 32 18.544 1.842 0.570 0.697 0.935 0.710 CB 1.029 28 residues pruned to eliminate duplicates Z: 16 16.484 1.938 0.710 0.899 0.933 0.800 CB 0.983 16 residues pruned to eliminate duplicates Z: 20 13.195 1.888 0.714 0.667 0.895 0.684 CB 0.896 20 residues pruned to eliminate duplicates Z: 19 15.793 1.864 0.910 0.599 0.833 0.444 CB 1.141 19 residues pruned to eliminate duplicates Z: 20 13.133 1.873 0.592 0.839 0.947 0.737 CB 0.797 20 residues pruned to eliminate duplicates Z: 19 16.233 1.978 0.994 0.867 0.944 0.667 CB 0.751 19 residues pruned to eliminate duplicates Z: 22 21.132 1.920 0.741 0.863 0.952 0.571 CB 1.063 22 residues pruned to eliminate duplicates Z: 22 12.202 1.837 0.773 0.506 0.762 0.524 CB 1.066 22 residues pruned to eliminate duplicates Z: 23 17.855 1.805 0.642 0.665 0.909 0.636 CB 1.213 23 residues pruned to eliminate duplicates Z: 12 9.738 1.665 0.787 0.562 0.909 0.455 CB 1.022 12 residues pruned to eliminate duplicates Z: 22 20.312 1.921 0.532 0.747 0.905 0.619 CB 1.335 22 residues pruned to eliminate duplicates Z: 13 11.293 1.861 1.029 0.551 0.750 0.333 CB 1.095 13 residues pruned to eliminate duplicates Z: 11 12.127 1.850 0.955 0.654 0.800 0.400 CB 1.149 11 residues pruned to eliminate duplicates Z: 23 28.857 1.925 0.965 0.854 1.000 0.727 CB 1.202 23 residues pruned to eliminate duplicates Z: 6 6.373 1.530 0.708 0.690 1.000 0.800 CB 0.917 4 residues pruned to eliminate duplicates Z: 24 23.515 1.903 0.807 0.853 1.000 0.783 CB 1.053 24 residues pruned to eliminate duplicates Z: 11 6.358 1.663 0.414 0.373 0.800 0.700 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 5.007 1.451 0.430 0.603 0.800 0.800 N 1.222 5 residues pruned to eliminate duplicates Z: 18 21.405 1.996 0.384 0.907 1.000 0.941 CB 1.335 18 residues pruned to eliminate duplicates Z: 12 18.383 2.020 0.848 0.693 0.909 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 18 24.823 2.083 0.459 0.860 1.000 0.706 CB 1.457 18 residues pruned to eliminate duplicates Z: 17 16.397 1.957 0.869 0.570 0.812 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 13 10.791 1.914 0.597 0.623 0.750 0.750 CB 1.210 13 residues pruned to eliminate duplicates Z: 16 11.269 1.873 0.446 0.544 0.800 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 13 16.560 1.986 0.473 0.748 0.917 0.833 CB 1.429 13 residues pruned to eliminate duplicates Z: 9 11.949 1.945 0.784 0.441 0.875 0.500 O 1.479 9 residues pruned to eliminate duplicates Z: 22 17.180 1.973 0.299 0.729 0.952 0.762 CB 1.250 22 residues pruned to eliminate duplicates Z: 19 9.312 1.813 0.153 0.577 0.889 0.722 CB 1.097 19 residues pruned to eliminate duplicates Z: 19 13.119 1.877 0.261 0.625 0.944 0.556 CB 1.229 19 residues pruned to eliminate duplicates Z: 12 19.662 2.091 0.672 0.785 0.909 0.727 CB 1.452 11 residues pruned to eliminate duplicates Z: 20 29.942 2.040 0.761 0.830 0.947 0.789 CB 1.518 20 residues pruned to eliminate duplicates Z: 8 9.109 1.850 0.620 0.703 0.714 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 13 11.128 1.861 0.952 0.369 0.833 0.417 N 1.221 13 residues pruned to eliminate duplicates Z: 7 8.871 2.032 1.098 0.580 0.667 0.667 N 1.180 7 residues pruned to eliminate duplicates Z: 16 17.453 1.989 0.711 0.669 0.933 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 12 14.382 1.863 0.940 0.519 0.818 0.636 N 1.439 9 residues pruned to eliminate duplicates Z: 13 16.777 1.801 0.945 0.787 0.833 0.667 N 1.289 13 residues pruned to eliminate duplicates Z: 14 18.479 2.012 0.529 0.865 0.846 0.692 N 1.442 14 residues pruned to eliminate duplicates Z: 6 2.114 1.706 0.539 0.274 0.800 0.200 CB 0.581 Z: 6 11.617 1.973 0.190 0.864 1.000 1.000 CB 1.621 6 residues pruned to eliminate duplicates Z: 12 6.828 1.784 0.803 0.340 0.727 0.545 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 8.915 1.726 0.867 0.855 0.800 0.800 N 1.141 12 residues pruned to eliminate duplicates Z: 9 11.727 2.068 0.512 0.749 0.875 0.875 CB 1.212 9 residues pruned to eliminate duplicates Z: 13 12.403 1.964 0.694 0.529 0.833 0.500 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 19.219 2.092 0.782 0.776 0.917 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 16.659 2.047 0.744 0.779 0.833 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 12 13.348 1.960 0.675 0.790 0.818 0.727 CB 1.162 12 residues pruned to eliminate duplicates Z: 14 16.975 2.104 0.903 0.582 0.769 0.462 CB 1.412 14 residues pruned to eliminate duplicates Z: 14 17.374 2.087 0.781 0.665 0.846 0.615 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 17.243 2.132 0.845 0.792 0.833 0.750 CB 1.175 13 residues pruned to eliminate duplicates Z: 10 5.536 1.923 0.775 0.391 0.667 0.556 CB 0.910 16 residues pruned to eliminate duplicates Z: 12 3.694 1.871 0.651 0.325 0.727 0.364 CB 0.601 6 residues pruned to eliminate duplicates Z: 6 2.886 1.568 0.669 0.358 0.600 0.000 O 0.957 Z: 7 4.503 1.576 -0.048 0.443 1.000 0.167 N 1.299 6 residues pruned to eliminate duplicates Z: 29 11.700 2.011 0.425 0.387 0.786 0.393 CB 1.108 36 residues pruned to eliminate duplicates Z: 14 12.325 1.926 0.363 0.405 0.923 0.308 CB 1.559 21 residues pruned to eliminate duplicates Z: 9 14.056 2.041 0.320 0.770 0.875 0.875 CA 1.659 9 residues pruned to eliminate duplicates Z: 15 6.903 1.837 0.252 0.400 0.714 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 11 5.207 1.809 0.480 0.419 0.500 0.200 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 8.906 1.890 0.481 0.525 0.750 0.500 CB 1.464 9 residues pruned to eliminate duplicates Z: 8 13.134 2.114 0.450 0.534 1.000 0.429 CB 1.567 8 residues pruned to eliminate duplicates Z: 8 9.543 2.155 0.349 0.463 1.000 0.429 CB 1.288 8 residues pruned to eliminate duplicates Z: 24 16.374 2.241 0.138 0.463 0.957 0.478 CB 1.453 24 residues pruned to eliminate duplicates Z: 20 12.893 2.072 0.454 0.452 0.789 0.263 CB 1.306 20 residues pruned to eliminate duplicates Z: 22 16.912 2.218 0.190 0.513 0.952 0.381 CB 1.450 22 residues pruned to eliminate duplicates Z: 30 16.997 2.105 0.424 0.421 0.897 0.414 CB 1.276 39 residues pruned to eliminate duplicates Z: 10 11.630 1.879 0.281 0.679 1.000 0.556 N 1.365 10 residues pruned to eliminate duplicates Z: 18 12.024 2.204 0.188 0.486 0.941 0.353 CB 1.200 18 residues pruned to eliminate duplicates Z: 17 13.174 2.249 0.265 0.504 0.875 0.500 CB 1.317 17 residues pruned to eliminate duplicates Z: 14 9.287 2.182 0.266 0.537 0.692 0.308 CB 1.299 14 residues pruned to eliminate duplicates Z: 17 8.746 2.221 0.243 0.431 0.688 0.312 CB 1.239 17 residues pruned to eliminate duplicates Z: 27 16.878 2.132 0.293 0.478 0.923 0.423 CB 1.330 27 residues pruned to eliminate duplicates Z: 24 13.206 2.215 0.236 0.407 0.870 0.391 CB 1.275 24 residues pruned to eliminate duplicates Z: 24 13.501 2.219 0.189 0.428 0.870 0.478 CB 1.322 24 residues pruned to eliminate duplicates Z: 19 12.661 2.184 0.243 0.488 0.889 0.444 CB 1.251 19 residues pruned to eliminate duplicates Z: 19 15.457 2.251 0.322 0.446 0.944 0.333 CB 1.371 19 residues pruned to eliminate duplicates Z: 25 12.588 2.174 0.295 0.438 0.792 0.292 CB 1.229 25 residues pruned to eliminate duplicates Z: 38 15.198 2.059 0.259 0.397 0.838 0.378 CB 1.282 38 residues pruned to eliminate duplicates Z: 23 12.476 2.120 0.248 0.431 0.955 0.364 CB 1.132 23 residues pruned to eliminate duplicates Z: 20 11.579 2.228 0.325 0.409 0.842 0.526 CB 1.175 20 residues pruned to eliminate duplicates Z: 18 13.540 2.250 0.356 0.461 0.941 0.471 CB 1.191 18 residues pruned to eliminate duplicates Z: 29 13.393 2.148 0.249 0.426 0.821 0.464 CB 1.241 29 residues pruned to eliminate duplicates Z: 11 5.240 1.972 0.175 0.410 0.900 0.300 CB 0.873 11 residues pruned to eliminate duplicates Z: 7 6.075 1.529 0.366 0.581 1.000 0.500 O 1.098 7 residues pruned to eliminate duplicates Z: 6 5.570 1.617 0.139 0.629 1.000 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 3.178 1.489 0.367 0.311 0.800 0.200 CB 1.076 5 residues pruned to eliminate duplicates Z: 6 3.007 1.811 0.602 0.538 1.000 0.200 CB 0.447 6 residues pruned to eliminate duplicates Z: 6 2.382 1.783 0.131 0.155 0.800 0.000 CB 1.008 6 residues pruned to eliminate duplicates Z: 26 10.119 2.028 0.406 0.420 0.880 0.280 CB 0.877 24 residues pruned to eliminate duplicates Z: 7 2.781 1.161 0.732 0.281 1.000 0.333 N 0.723 7 residues pruned to eliminate duplicates Z: 9 10.864 1.702 0.604 0.774 0.875 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 10.250 1.658 0.566 0.775 1.000 0.375 CB 1.095 9 residues pruned to eliminate duplicates Z: 9 4.402 1.730 0.391 0.329 0.750 0.250 CB 1.041 9 residues pruned to eliminate duplicates Z: 9 6.024 1.700 0.328 0.694 0.750 0.375 CB 1.054 8 residues pruned to eliminate duplicates Z: 9 8.597 1.752 0.661 0.669 0.750 0.250 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 9.595 1.558 0.415 0.763 1.000 0.333 CB 1.149 9 residues pruned to eliminate duplicates Z: 6 6.430 1.777 0.648 0.768 1.000 0.200 CB 0.775 6 residues pruned to eliminate duplicates Z: 10 8.317 1.912 -0.044 0.667 0.889 0.778 CB 1.461 8 residues pruned to eliminate duplicates Z: 9 8.436 2.000 0.124 0.801 1.000 0.750 CB 1.019 9 residues pruned to eliminate duplicates Z: 8 12.290 2.029 0.464 0.761 1.000 0.714 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 10.450 2.025 0.352 0.752 0.875 0.625 CB 1.232 11 residues pruned to eliminate duplicates Z: 8 5.637 1.855 0.447 0.829 0.714 0.571 CB 0.837 8 residues pruned to eliminate duplicates Z: 8 8.754 1.816 0.487 0.573 0.857 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 7.220 2.026 0.321 0.702 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 8.785 1.907 0.177 0.695 1.000 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 11 8.167 1.813 0.199 0.623 1.000 0.800 CB 1.058 11 residues pruned to eliminate duplicates Z: 15 8.155 1.879 0.291 0.545 0.857 0.571 CB 1.003 15 residues pruned to eliminate duplicates Z: 8 3.705 1.687 0.201 0.340 0.714 0.143 N 1.152 Z: 7 4.005 1.368 0.033 0.773 1.000 0.500 N 0.909 6 residues pruned to eliminate duplicates Z: 7 3.487 1.499 0.255 0.709 0.833 0.500 N 0.751 7 residues pruned to eliminate duplicates Z: 10 4.506 1.569 0.371 0.631 0.667 0.444 N 0.925 Z: 6 5.124 1.500 0.339 0.434 1.000 0.400 CB 1.222 Z: 11 10.357 1.750 0.415 0.726 0.900 0.500 N 1.199 7 residues pruned to eliminate duplicates Z: 6 3.485 1.584 0.522 0.809 0.800 0.400 N 0.617 6 residues pruned to eliminate duplicates Z: 7 6.163 1.834 0.512 0.620 0.667 0.333 N 1.216 7 residues pruned to eliminate duplicates Z: 11 6.283 1.773 0.325 0.517 0.800 0.400 N 1.039 11 residues pruned to eliminate duplicates Z: 13 9.864 1.768 0.475 0.580 0.833 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 10 10.055 1.823 0.662 0.498 0.889 0.333 N 1.247 13 residues pruned to eliminate duplicates Z: 10 6.863 1.877 0.311 0.597 0.667 0.444 N 1.271 10 residues pruned to eliminate duplicates Z: 8 6.434 1.890 0.058 0.640 0.857 0.429 CB 1.245 8 residues pruned to eliminate duplicates Z: 19 11.582 1.852 0.407 0.514 0.833 0.389 CB 1.240 11 residues pruned to eliminate duplicates Z: 15 3.898 1.696 0.092 0.295 0.714 0.571 CB 0.991 19 residues pruned to eliminate duplicates Z: 10 9.913 1.819 0.354 0.646 0.889 0.667 N 1.317 23 residues pruned to eliminate duplicates Z: 9 10.728 1.884 0.528 0.700 0.875 0.625 N 1.255 9 residues pruned to eliminate duplicates Z: 8 15.040 1.947 0.430 0.810 1.000 0.714 CB 1.559 8 residues pruned to eliminate duplicates Z: 12 10.448 1.754 0.200 0.869 1.000 0.818 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 14.473 1.985 0.416 0.777 1.000 0.857 N 1.524 8 residues pruned to eliminate duplicates Z: 11 9.161 1.830 0.380 0.550 0.800 0.400 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 8.393 1.834 0.326 0.513 0.750 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 10 8.897 1.941 0.331 0.595 0.889 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 12 19.360 2.224 0.336 0.721 1.000 0.909 CA 1.608 19 residues pruned to eliminate duplicates Z: 16 25.487 2.084 0.702 0.640 0.933 0.667 N 1.743 16 residues pruned to eliminate duplicates Z: 15 24.168 2.006 0.629 0.716 1.000 0.714 N 1.624 15 residues pruned to eliminate duplicates Z: 13 30.385 2.142 0.791 0.789 1.000 0.667 CB 1.773 13 residues pruned to eliminate duplicates Z: 14 22.767 2.122 0.647 0.657 0.923 0.615 CB 1.692 14 residues pruned to eliminate duplicates Z: 14 19.243 2.055 0.751 0.686 0.846 0.615 CB 1.477 14 residues pruned to eliminate duplicates Z: 14 20.061 2.073 0.502 0.787 0.846 0.538 CB 1.642 14 residues pruned to eliminate duplicates Z: 10 13.894 2.110 0.696 0.647 0.778 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 12 17.752 2.178 0.977 0.584 0.818 0.364 CB 1.402 12 residues pruned to eliminate duplicates Z: 12 24.568 2.180 0.854 0.817 0.909 0.727 CB 1.531 12 residues pruned to eliminate duplicates Z: 8 10.907 1.970 0.878 0.573 0.857 0.429 N 1.212 8 residues pruned to eliminate duplicates Z: 13 10.991 2.008 0.729 0.385 0.833 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 17 14.092 1.865 0.914 0.401 0.875 0.312 CB 1.251 17 residues pruned to eliminate duplicates Z: 13 8.367 1.828 0.966 0.365 0.667 0.333 CB 1.165 13 residues pruned to eliminate duplicates 366 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 10 F: 20 G: 10 H: 8 I: 6 J: 32 K: 15 L: 10 M: 12 N: 17 O: 23 P: 6 Q: 16 R: 41 S: 11 T: 42 U: 7 V: 23 W: 16 X: 16 CC for partial structure against native data = 16.95 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 8 used as input for final density modification = 0.300, Contrast = 0.508, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 2 = 0.301, Contrast = 0.660, Connect. = 0.749 for dens.mod. cycle 3 = 0.301, Contrast = 0.668, Connect. = 0.754 for dens.mod. cycle 4 = 0.301, Contrast = 0.674, Connect. = 0.758 for dens.mod. cycle 5 = 0.301, Contrast = 0.676, Connect. = 0.761 for dens.mod. cycle 6 = 0.301, Contrast = 0.678, Connect. = 0.763 for dens.mod. cycle 7 = 0.301, Contrast = 0.678, Connect. = 0.765 for dens.mod. cycle 8 = 0.301, Contrast = 0.678, Connect. = 0.767 for dens.mod. cycle 9 = 0.301, Contrast = 0.677, Connect. = 0.768 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 0.652 0.744 0.745 0.713 0.665 0.645 0.601 0.541 0.489 0.468 0.776 0.889 0.896 0.859 0.818 0.794 0.754 0.676 0.616 0.588 N 4229 4253 4302 4186 4366 4083 4248 4515 4067 4039 Estimated mean FOM = 0.627 Pseudo-free CC = 64.83 % Best trace (cycle 8 with CC 25.50%) was saved as ./1vm8-2.5-parrot-hancs/1vm8-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 22.3 - FFTs and peak-searches 96.6 - Sphere of influence 2.9 - Rest of density modification 0.0 - Alpha-helix search 5704.7 - Tripeptide search 22551.2 - Chain tracing 0.0 - NCS analysis 191.1 - B-value refinement for trace 0.8 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:29:21 Total time: 28572.37 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 480.84 Used memory is bytes: 88753472